Gaussian 16 GINC-CIBELES2-056 LAMSABHI Optimization 8h2O-solo CONF10 water EM64L-G16RevC.01 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 40 40 272 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(H16O8)] C1[X(H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 127.99519999999998 0 1 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0555,.6221,-1.6288;1.0693,.9952,-.7242;.2219,.117,-1.6629;-1.3199,-1.158,-.5613;-2.1035,.8097,-1.3399;1.1561,1.4407,1.0656;.2059,1.4941,1.2793;-1.2129,-1.4692,1.1128;-.2456,-1.5221,1.2504;1.4002,.5415,1.3392;-1.4418,-.5693,1.4051;-1.3549,-.8137,-1.4883;-1.6387,-1.5444,-2.0458;-2.3101,1.7333,-1.0905;-1.5374,2.2247,-1.3898;-1.6043,1.3148,1.51;-2.1302,1.8323,2.1273;-1.9323,1.5437,.6106;2.6718,-1.476,-1.0266;2.1333,-.7091,-1.3338;3.5522,-1.1111,-.8917;1.5374,-1.3901,1.4273;2.0138,-1.9363,2.0598;1.991,-1.5145,.5602; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5083818/Gau-25964.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5083818/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CONF1 #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 8h2O-solo CONF10 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 3 4 4 5 5 6 6 7 8 8 9 10 11 12 14 14 16 16 19 19 19 22 22 2 3 20 6 12 8 12 12 14 7 10 16 9 11 22 22 16 13 15 18 17 18 20 21 24 23 24 0.9787 0.9753 1.738 1.8464 1.8393 1.7061 0.9895 1.7938 0.9787 0.9754 0.9711 1.8336 0.9784 0.9735 1.7966 1.9385 1.894 0.9619 0.9634 1.7528 0.962 0.9843 0.9862 0.9625 1.7271 0.962 0.9865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 12 2 2 7 4 4 9 6 8 3 3 3 4 4 5 5 5 15 7 7 7 11 11 17 20 20 21 9 9 9 10 10 23 1 1 1 5 6 6 6 8 8 8 10 11 12 12 12 12 12 12 14 14 14 16 16 16 16 16 16 19 19 19 22 22 22 22 22 22 3 20 20 14 7 10 10 9 11 11 22 16 4 5 13 5 13 13 15 18 18 11 17 18 17 18 18 21 24 24 10 23 24 23 24 24 103.9935 97.2612 98.0045 164.4008 100.3547 93.5254 103.5246 102.115 96.3896 103.9007 162.4165 163.0157 103.5721 84.7045 125.6068 104.6073 106.8037 127.7571 103.4673 95.727 100.5896 90.3178 124.6005 101.0228 128.1374 102.0826 106.2094 104.3759 95.0654 103.8985 89.9169 120.9608 111.1329 129.1027 96.7964 106.1779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 1 8 6 8 14 1 19 1 1 8 6 8 14 1 19 2 3 4 7 9 18 20 24 2 3 4 7 9 18 20 24 6 12 12 16 22 16 19 22 6 12 12 16 22 16 19 22 4 7 2 3 1 1 8 2 4 7 2 3 1 1 8 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 175.838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.8348 172.4838 171.3528 173.791 170.7419 171.6444 170.4139 172.2955 182.2039 186.6544 174.368 175.2697 184.8412 183.9135 180.229 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 3 20 20 2 2 2 20 20 20 2 2 3 3 2 2 2 10 10 10 9 9 9 11 11 11 14 14 14 12 12 2 7 4 4 4 11 11 11 4 9 6 6 6 8 8 8 5 5 5 15 15 15 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 10 10 10 11 11 11 14 14 14 14 14 14 19 19 19 19 19 19 6 6 6 6 12 12 12 12 12 12 19 19 19 19 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 10 10 22 22 22 22 22 22 11 11 22 22 22 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 7 10 7 10 4 5 13 4 5 13 21 24 21 24 11 17 18 11 17 18 3 5 13 3 5 13 3 4 13 15 18 22 22 10 23 24 10 23 24 16 16 9 23 24 7 17 18 7 11 17 7 11 17 9 10 23 9 10 23 -29.1367 74.7533 -127.8235 -23.9336 -37.7972 65.996 -159.5493 60.8811 164.6744 -60.871 -71.0871 33.1785 -175.7901 -71.5245 73.3443 -148.2946 -28.4392 -21.1585 117.2026 -122.942 -29.3766 -115.5673 106.3061 75.486 -10.7048 -148.8313 -46.7677 55.9055 -178.6641 61.9306 -40.4224 -33.4148 68.1243 76.9178 -146.5977 -19.3329 -21.3996 115.0849 -117.6504 -34.5981 69.5999 -46.5393 -177.9736 64.7398 -50.7484 172.6717 50.5969 81.0989 -10.0792 -146.7009 -23.0134 -114.1915 109.1868 56.2858 -34.022 -167.4393 161.5596 71.2518 -62.1655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 280 A 272 A 416 280 500.4267906365 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 2.16D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Berny optimization. local minimum Step number 46 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00029 0.00100 0.00168 0.00325 0.00383 0.00553 0.00603 0.00828 0.00897 0.01102 0.01155 0.01228 0.01490 0.01732 0.01973 0.02182 0.02263 0.02828 0.03240 0.03440 0.03845 0.03886 0.04226 0.04373 0.04710 0.04873 0.04991 0.05252 0.05412 0.05512 0.05736 0.05873 0.05912 0.06241 0.06438 0.06725 0.06886 0.06940 0.07174 0.07512 0.07953 0.08194 0.08304 0.08976 0.09403 0.10606 0.11353 0.11645 0.16023 0.42700 0.43184 0.44876 0.47492 0.47692 0.48637 0.49508 0.49878 0.50232 0.51164 0.53464 0.54943 0.55041 0.55059 0.55105 0.60120 -4.97189662e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 1.85539 1.84861 3.35714 3.47619 3.47033 3.32614 1.86760 3.38389 1.85609 1.84824 1.84572 3.46394 1.84961 1.84763 3.45414 3.52788 3.50558 1.82304 1.82402 3.35275 1.82303 1.86196 1.86485 1.82394 3.35468 1.82297 1.86210 1.81601 1.71585 1.74569 2.93525 1.77517 1.63621 1.82472 1.83841 1.67466 1.82624 2.89930 2.90509 1.77395 1.57589 2.19387 1.82649 1.86519 2.16805 1.83476 1.67862 1.90780 1.43500 2.19217 1.89161 2.22227 1.80390 1.86142 1.83603 1.66325 1.94176 1.43555 2.16529 1.95408 2.22447 1.77056 1.86218 3.05138 2.99460 2.97712 3.01064 3.03419 2.97636 2.97919 2.92039 3.01923 3.20971 3.28664 3.07989 3.08792 3.26938 3.18538 3.07345 -0.47977 1.35378 -2.24344 -0.40989 -0.68281 1.14705 -2.76666 1.05976 2.88962 -1.02409 -1.48842 0.47290 2.95915 -1.36272 1.31929 -2.69054 -0.44406 -0.34608 1.92727 -2.10943 -0.50567 -2.09946 1.84529 1.33840 -0.25539 -2.59383 -1.42438 0.35786 2.49969 1.97582 0.02194 -0.34161 1.45831 1.38126 -2.63919 -0.33873 -0.34458 1.91815 -2.06457 -0.39126 1.48633 -1.08601 2.97310 0.85040 -1.15057 2.87420 0.71934 1.11678 -0.34241 -2.71545 -0.74884 -2.20803 1.70212 0.99849 -0.45463 -2.81735 2.86433 1.41120 -0.95152 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00024 -0.00028 -0.00022 0.00002 -0.00008 -0.00000 -0.00001 -0.00001 0.00017 -0.00001 0.00001 0.00017 0.00004 -0.00002 -0.00000 -0.00000 0.00003 -0.00000 -0.00001 -0.00001 -0.00000 0.00020 -0.00000 -0.00002 0.00001 -0.00005 0.00029 0.00012 -0.00021 -0.00005 -0.00004 -0.00009 0.00021 -0.00002 0.00008 0.00000 -0.00007 0.00057 -0.00041 -0.00019 0.00003 0.00006 0.00002 -0.00001 0.00003 0.00002 0.00004 0.00026 -0.00007 -0.00021 -0.00004 -0.00002 -0.00005 0.00004 -0.00011 0.00013 -0.00008 -0.00006 0.00010 -0.00001 -0.00001 0.00014 0.00000 0.00015 0.00006 0.00007 0.00001 -0.00003 0.00004 0.00013 0.00021 -0.00032 -0.00016 0.00006 0.00005 0.00021 -0.00010 -0.00016 -0.00039 -0.00046 -0.00009 -0.00019 0.00022 -0.00009 -0.00019 0.00022 0.00030 0.00031 0.00025 0.00026 -0.00010 -0.00024 0.00018 0.00001 -0.00013 0.00029 -0.00018 -0.00072 -0.00066 -0.00017 -0.00071 -0.00065 0.00263 0.00270 0.00260 -0.00214 -0.00217 0.00158 0.00134 0.00018 0.00004 0.00012 -0.00001 -0.00015 -0.00007 0.00076 0.00073 -0.00141 -0.00148 -0.00152 -0.00066 -0.00070 -0.00037 -0.00010 -0.00009 0.00020 -0.00012 -0.00012 0.00018 -0.00025 -0.00015 -0.00007 -0.00029 -0.00019 -0.00012 0.00002 0.00001 -0.00020 -0.00021 -0.00005 0.00004 0.00000 -0.00021 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00009 0.00001 -0.00029 0.00000 -0.00000 0.00008 0.00000 0.00000 0.00003 0.00000 0.00006 0.00000 -0.00000 0.00000 -0.00019 -0.00011 0.00001 -0.00007 -0.00003 0.00001 -0.00010 0.00006 0.00001 -0.00007 0.00000 -0.00006 0.00013 -0.00007 0.00002 0.00001 -0.00003 -0.00000 0.00008 0.00000 0.00003 -0.00000 -0.00010 -0.00003 0.00008 0.00002 0.00001 -0.00008 -0.00003 -0.00000 -0.00003 0.00003 0.00003 -0.00004 0.00001 0.00012 -0.00005 0.00001 0.00017 0.00009 -0.00005 0.00014 -0.00007 0.00020 -0.00019 0.00014 0.00002 0.00003 0.00020 -0.00013 -0.00004 -0.00007 -0.00005 0.00006 0.00007 0.00009 0.00012 0.00011 -0.00011 -0.00009 -0.00009 -0.00005 -0.00006 -0.00001 -0.00002 -0.00011 -0.00013 -0.00021 -0.00009 -0.00011 -0.00019 0.00008 -0.00004 0.00001 0.00009 -0.00003 0.00002 0.00040 0.00037 0.00039 -0.00030 -0.00033 -0.00043 -0.00052 0.00003 0.00008 0.00007 -0.00003 0.00001 0.00001 -0.00023 -0.00031 0.00046 0.00049 0.00049 0.00036 0.00035 0.00026 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00005 -0.00003 -0.00006 -0.00009 -0.00006 -0.00009 0.00000 0.00002 -0.00019 0.00003 -0.00034 -0.00017 0.00002 -0.00030 0.00002 -0.00000 -0.00000 0.00017 -0.00001 0.00002 0.00025 0.00005 -0.00031 0.00000 -0.00001 0.00011 0.00000 -0.00000 0.00002 -0.00000 0.00026 -0.00000 -0.00003 0.00002 -0.00025 0.00018 0.00013 -0.00028 -0.00008 -0.00003 -0.00019 0.00027 -0.00001 0.00001 0.00001 -0.00012 0.00070 -0.00048 -0.00017 0.00004 0.00003 0.00001 0.00006 0.00003 0.00004 0.00004 0.00017 -0.00010 -0.00013 -0.00001 -0.00001 -0.00013 0.00001 -0.00011 0.00010 -0.00006 -0.00002 0.00006 0.00000 0.00012 0.00009 0.00001 0.00032 0.00014 0.00002 0.00015 -0.00009 0.00024 -0.00007 0.00035 -0.00030 -0.00013 0.00025 -0.00008 0.00017 -0.00016 -0.00021 -0.00033 -0.00038 -0.00000 -0.00007 0.00033 -0.00021 -0.00027 0.00013 0.00025 0.00025 0.00024 0.00024 -0.00021 -0.00037 -0.00003 -0.00008 -0.00024 0.00010 -0.00010 -0.00076 -0.00065 -0.00008 -0.00074 -0.00063 0.00302 0.00307 0.00299 -0.00244 -0.00250 0.00115 0.00083 0.00021 0.00012 0.00019 -0.00004 -0.00014 -0.00006 0.00053 0.00042 -0.00095 -0.00099 -0.00103 -0.00031 -0.00035 -0.00012 -0.00010 -0.00010 0.00021 -0.00014 -0.00014 0.00017 -0.00030 -0.00018 -0.00013 -0.00038 -0.00026 -0.00021 1.85539 1.84863 3.35695 3.47622 3.47000 3.32596 1.86762 3.38360 1.85610 1.84823 1.84572 3.46411 1.84959 1.84765 3.45440 3.52794 3.50527 1.82304 1.82402 3.35286 1.82303 1.86196 1.86487 1.82394 3.35494 1.82297 1.86207 1.81602 1.71561 1.74586 2.93538 1.77489 1.63612 1.82469 1.83823 1.67493 1.82623 2.89931 2.90510 1.77383 1.57659 2.19339 1.82632 1.86523 2.16808 1.83477 1.67869 1.90783 1.43504 2.19221 1.89177 2.22217 1.80377 1.86141 1.83602 1.66312 1.94178 1.43544 2.16539 1.95402 2.22445 1.77062 1.86218 3.05150 2.99469 2.97714 3.01095 3.03433 2.97638 2.97934 2.92030 3.01946 3.20965 3.28699 3.07959 3.08779 3.26963 3.18530 3.07362 -0.47993 1.35357 -2.24377 -0.41027 -0.68281 1.14698 -2.76633 1.05956 2.88934 -1.02396 -1.48816 0.47315 2.95939 -1.36249 1.31908 -2.69091 -0.44409 -0.34616 1.92704 -2.10933 -0.50577 -2.10022 1.84463 1.33832 -0.25614 -2.59446 -1.42135 0.36094 2.50267 1.97338 0.01944 -0.34046 1.45914 1.38148 -2.63908 -0.33853 -0.34462 1.91801 -2.06463 -0.39073 1.48675 -1.08696 2.97211 0.84936 -1.15087 2.87385 0.71923 1.11668 -0.34251 -2.71524 -0.74897 -2.20816 1.70229 0.99820 -0.45481 -2.81748 2.86395 1.41094 -0.95173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.001786 0.000348 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.485847e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 3 4 4 5 5 6 6 7 8 8 9 10 11 12 14 14 16 16 19 19 19 22 22 2 3 20 6 12 8 12 12 14 7 10 16 9 11 22 22 16 13 15 18 17 18 20 21 24 23 24 0.9818 0.9782 1.7765 1.8395 1.8364 1.7601 0.9883 1.7907 0.9822 0.978 0.9767 1.833 0.9788 0.9777 1.8279 1.8669 1.8551 0.9647 0.9652 1.7742 0.9647 0.9853 0.9868 0.9652 1.7752 0.9647 0.9854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 12 2 2 7 4 4 9 6 8 3 3 3 4 4 5 5 5 15 7 7 7 11 11 17 20 20 21 9 9 9 10 10 23 1 1 1 5 6 6 6 8 8 8 10 11 12 12 12 12 12 12 14 14 14 16 16 16 16 16 16 19 19 19 22 22 22 22 22 22 3 20 20 14 7 10 10 9 11 11 22 16 4 5 13 5 13 13 15 18 18 11 17 18 17 18 18 21 24 24 10 23 24 23 24 24 104.0496 98.3111 100.0205 168.1774 101.7099 93.7477 104.5489 105.3333 95.9508 104.636 166.1175 166.4495 101.6398 90.2919 125.6994 104.6503 106.8675 124.2201 105.124 96.178 109.3086 82.2195 125.6021 108.3811 127.3266 103.3558 106.6517 105.1967 95.297 111.2549 82.251 124.0617 111.9604 127.4529 101.4458 106.695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 1 8 6 8 14 1 19 1 1 8 6 8 14 1 2 3 4 7 9 18 20 24 2 3 4 7 9 18 20 6 12 12 16 22 16 19 22 6 12 12 16 22 16 19 4 7 2 3 1 1 8 2 4 7 2 3 1 1 8 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.8313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.5782 170.5765 172.4968 173.846 170.5327 170.6949 167.326 172.9889 183.9031 188.3106 176.4649 176.9248 187.3218 182.5089 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3 3 20 20 2 2 2 20 20 20 2 2 3 3 2 2 2 10 10 10 9 9 9 11 11 11 14 14 14 12 12 2 7 4 4 4 11 11 11 4 9 6 6 6 8 8 8 5 5 5 15 15 15 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 10 10 10 11 11 11 14 14 14 14 14 14 19 19 19 19 19 6 6 6 6 12 12 12 12 12 12 19 19 19 19 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 10 10 22 22 22 22 22 22 11 11 22 22 22 16 16 16 16 16 16 16 16 16 22 22 22 22 22 7 10 7 10 4 5 13 4 5 13 21 24 21 24 11 17 18 11 17 18 3 5 13 3 5 13 3 4 13 15 18 22 22 10 23 24 10 23 24 16 16 9 23 24 7 17 18 7 11 17 7 11 17 9 10 23 9 10 -27.4889 77.5658 -128.5397 -23.485 -39.122 65.7211 -158.5181 60.7198 165.5629 -58.6763 -85.2799 27.0952 169.5466 -78.0783 75.5896 -154.1567 -25.4428 -19.829 110.4247 -120.8614 -28.9725 -120.29 105.7272 76.6847 -14.6329 -148.6156 -81.6108 20.5041 143.2214 113.2061 1.2573 -19.573 83.5551 79.1405 -151.2146 -19.4076 -19.7432 109.9017 -118.2913 -22.4177 85.1604 -62.2237 170.3461 48.7241 -65.9225 164.6794 41.2154 63.9869 -19.6186 -155.584 -42.9051 -126.5105 97.5241 57.2095 -26.0485 -161.4223 164.1138 80.8558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0231191022 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0555,.6221,-1.6288;1.0693,.9952,-.7242;.2219,.117,-1.6629;-1.3199,-1.158,-.5613;-2.1035,.8097,-1.3399;1.1561,1.4407,1.0656;.2059,1.4941,1.2793;-1.2129,-1.4692,1.1128;-.2456,-1.5222,1.2504;1.4002,.5415,1.3392;-1.4418,-.5693,1.4051;-1.3549,-.8137,-1.4883;-1.6387,-1.5444,-2.0458;-2.3101,1.7333,-1.0905;-1.5374,2.2247,-1.3898;-1.6043,1.3148,1.51;-2.1302,1.8323,2.1273;-1.9322,1.5437,.6105;2.6718,-1.476,-1.0266;2.1333,-.7091,-1.3338;3.5522,-1.1111,-.8917;1.5374,-1.3901,1.4273;2.0138,-1.9363,2.0598;1.991,-1.5145,.5602; 0.000000 0.978664 0.000000 0.975346 1.539715 0.000000 3.154521 3.220391 2.283910 0.000000 3.177746 3.237284 2.447796 2.256567 0.000000 2.817843 1.846448 3.173358 3.940874 4.099965 0.000000 3.152664 2.237885 3.248623 3.570590 3.558373 0.975368 0.000000 4.127409 3.828301 3.504147 1.706094 3.464452 3.752568 3.289624 0.000000 3.818450 3.459040 3.375297 2.137462 3.949555 3.282926 3.049989 0.978419 0.000000 2.989053 2.138429 3.252946 3.728168 4.418798 0.971079 1.528839 3.304933 2.641130 0.000000 4.106167 3.645105 3.556925 2.056242 3.142437 3.302133 2.643487 0.973499 1.537094 3.052062 0.000000 2.809196 3.119736 1.839286 0.989492 1.793806 4.232012 3.927007 2.686140 3.038530 4.173987 2.905004 0.000000 3.482282 3.940707 2.523547 1.566723 2.501195 5.138308 4.867305 3.187991 3.578477 5.004393 3.591406 0.961883 0.000000 3.584948 3.478353 3.057973 3.101594 0.978722 4.092515 3.464569 4.039077 4.509938 4.592392 3.504843 2.749105 3.479429 0.000000 3.057585 2.957948 2.759072 3.489443 1.524842 3.728068 3.270604 4.473586 4.762149 4.348574 3.953096 3.045455 3.827087 0.963367 0.000000 4.172141 3.498814 3.851954 3.238170 2.937080 2.798767 1.833640 2.839325 3.156256 3.107157 1.894009 3.685423 4.562849 2.726855 3.039901 0.000000 5.071652 4.366698 4.779183 4.102005 3.614968 3.475637 2.508150 3.573565 3.946242 3.840699 2.600558 4.546907 5.390513 3.224321 3.588189 0.961951 0.000000 3.845904 3.330386 3.441637 3.007866 2.091052 3.123379 2.240843 3.138055 3.557207 3.555381 2.310132 3.208691 4.083933 1.752777 2.149634 0.984345 1.556578 0.000000 2.716061 2.960826 2.990707 4.031283 5.303387 3.896429 4.496578 4.434814 3.701084 3.359233 4.863812 4.106853 4.429829 5.926432 5.616447 5.701592 6.629540 5.744232 0.000000 1.737989 2.099609 2.108081 3.566896 4.500771 3.366559 3.923882 4.214283 3.605293 3.040769 4.505776 3.493197 3.928396 5.076192 4.699377 5.113987 6.051006 5.038259 0.986172 0.000000 3.127385 3.260278 3.632300 4.883488 5.989734 4.010500 4.764202 5.181865 4.379565 3.512682 5.523418 4.952173 5.335213 6.518894 6.105693 6.184053 7.075797 6.275639 0.962521 1.539587 0.000000 3.690620 3.246148 3.681176 3.488891 5.074705 2.879180 3.180130 2.769332 1.796648 1.938488 3.090243 4.147072 4.708836 5.558568 5.518776 4.146545 4.932034 4.616577 2.704749 2.905547 3.084573 0.000000 4.590184 4.151703 4.613647 4.311554 6.004257 3.623333 3.955424 3.395069 2.435514 2.652457 3.773360 5.019722 5.509074 6.487402 6.467217 4.895205 5.601746 5.457325 3.189179 3.610670 3.429130 0.962003 0.000000 3.198759 2.966156 3.276244 3.513823 5.077161 3.112274 3.571502 3.251510 2.340722 2.276711 3.659421 3.985311 4.468377 5.636712 5.498553 4.672679 5.535471 4.974693 1.727082 2.063033 2.169762 0.986452 1.557993 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6258,1.6743,-.9837;-.4585,.7868,-1.3606;-.137,1.6682,-.1397;.6041,.479,1.6638;2.2357,1.3219,.3526;-.3203,-.9802,-1.8783;.5389,-1.213,-1.4798;.3613,-1.2038,1.805;-.5126,-1.3215,1.3811;-.966,-1.2858,-1.2205;.9941,-1.4631,1.1122;.7998,1.4186,1.4233;.6978,1.9382,2.2264;2.8603,1.107,-.3697;2.4182,1.4442,-1.1564;2.0411,-1.4921,-.4659;2.751,-2.0988,-.6968;2.4383,-.5915,-.4662;-3.0506,1.0211,.0511;-2.2101,1.348,-.3481;-3.6477,.9217,-.6972;-2.0134,-1.4521,.4021;-2.6933,-2.0962,.6221;-2.4714,-.581,.3352; 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0.000000 0.981829 0.000000 0.978242 1.545081 0.000000 3.111125 3.165780 2.254219 0.000000 3.332921 3.384195 2.571473 2.253539 0.000000 2.814090 1.839519 3.163369 3.849556 4.172974 0.000000 3.164458 2.251819 3.249223 3.489619 3.610998 0.978045 0.000000 4.042858 3.702788 3.470918 1.760115 3.479312 3.536116 3.090613 0.000000 3.761338 3.358179 3.385183 2.228699 4.030981 3.088261 2.894079 0.978769 0.000000 2.991675 2.138380 3.262020 3.654377 4.502408 0.976712 1.546117 3.089529 2.430242 0.000000 4.020644 3.520398 3.516739 2.100185 3.146263 3.082263 2.425002 0.977725 1.548400 2.857592 0.000000 2.806335 3.106239 1.836420 0.988290 1.790679 4.178914 3.875323 2.733342 3.129330 4.143158 2.932272 0.000000 3.484999 3.932252 2.524022 1.568651 2.465802 5.087866 4.815586 3.258070 3.686165 4.971474 3.637092 0.964709 0.000000 3.911912 3.810462 3.306104 3.099402 0.982198 4.333546 3.658893 4.028727 4.603888 4.818111 3.484585 2.759389 3.433388 0.000000 3.677664 3.619136 3.250860 3.670238 1.546317 4.295464 3.752442 4.679751 5.114892 4.914555 4.125833 3.192619 3.891090 0.965232 0.000000 4.221254 3.545165 3.899588 3.260364 2.947962 2.804440 1.833036 2.814921 3.191857 3.153589 1.855076 3.695794 4.567337 2.745902 3.208101 0.000000 5.141583 4.430142 4.846174 4.131161 3.657272 3.487003 2.519835 3.532097 3.947463 3.870968 2.557780 4.574730 5.409109 3.259257 3.720719 0.964705 0.000000 3.999194 3.491048 3.569140 3.046554 2.118387 3.233092 2.338785 3.137091 3.633583 3.684134 2.292725 3.242287 4.097524 1.774198 2.282972 0.985309 1.564048 0.000000 2.754421 3.018019 3.053008 4.043809 5.466535 3.977468 4.588135 4.406637 3.698126 3.440404 4.863592 4.158320 4.468238 6.225490 6.239562 5.844140 6.762439 5.957793 0.000000 1.776523 2.150413 2.172043 3.573071 4.678138 3.423145 3.996596 4.172295 3.584396 3.094530 4.484123 3.544158 3.970997 5.399586 5.335741 5.237813 6.173601 5.247412 0.986839 0.000000 3.205764 3.422975 3.719572 4.949131 6.216732 4.288887 5.038287 5.251233 4.483229 3.803887 5.638218 5.025361 5.366298 6.919455 6.836146 6.474866 7.367439 6.620068 0.965187 1.550740 0.000000 3.706087 3.237996 3.774069 3.618904 5.269921 2.824796 3.195519 2.802076 1.827854 1.866876 3.148651 4.293883 4.859397 5.831877 6.106217 4.310538 5.052863 4.836854 2.743706 2.926379 3.251054 0.000000 4.614906 4.140377 4.722210 4.472658 6.199097 3.544955 3.941432 3.461295 2.499367 2.570244 3.843870 5.195733 5.704061 6.744320 7.040686 5.035787 5.687933 5.653303 3.272127 3.658635 3.628462 0.964676 0.000000 3.262059 3.012044 3.414694 3.654996 5.315861 3.122940 3.636886 3.289168 2.378896 2.277346 3.722311 4.159936 4.642752 5.971150 6.157768 4.857106 5.684658 5.231948 1.775219 2.109197 2.307656 0.985381 1.564522 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6731,1.5667,-1.1488;-.5193,.6358,-1.4203;-.1361,1.6693,-.3376;.6189,.6645,1.5337;2.3449,1.3262,.2447;-.3702,-1.1764,-1.6993;.5024,-1.3674,-1.301;.314,-1.0531,1.7678;-.5711,-1.2138,1.3822;-1.0137,-1.4018,-1;.9411,-1.3615,1.084;.8534,1.5669,1.206;.7844,2.1651,1.9597;3.1015,1.0017,-.291;3.0019,1.4275,-1.1515;2.0739,-1.5433,-.3738;2.7369,-2.2292,-.5174;2.5493,-.6808,-.4016;-3.1139,1.1148,.0451;-2.2843,1.3615,-.4291;-3.8083,1.1514,-.6243;-2.149,-1.4162,.4819;-2.8164,-2.0766,.7032;-2.6236,-.5595,.373; 1.1964133 0.7150775 0.6325921 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 2.20D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 -3.34444762e-01 -7.99993485e-01 2.69256293e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001205193 0.000748670 -0.001868142 0.000327827 0.001474586 0.002070625 -0.003029303 -0.001107591 -0.000663209 -0.000350353 -0.000722912 0.000550599 0.000795283 -0.002658285 -0.000677189 0.001575771 0.001979924 -0.001364306 -0.003066057 0.000524922 0.001012117 -0.001160324 -0.001785836 0.000227941 0.002572635 -0.000468668 0.000881687 0.001086207 -0.003823584 0.000914042 -0.000811930 0.003176995 0.000921781 0.000579021 0.002201690 -0.000832302 -0.000910683 -0.002047777 -0.001738764 -0.001627134 0.000674011 0.000612482 0.001444074 0.002657531 -0.001333841 0.001798555 -0.002088422 -0.000078120 -0.001221593 0.001410704 0.002294770 -0.001300480 0.000415541 -0.001063605 -0.000371981 -0.002264949 -0.000457991 -0.001030121 0.001403780 -0.000972140 0.003443147 0.000098968 -0.000084553 -0.001873262 0.002101322 0.000057489 0.001145855 -0.001418154 0.002189053 0.000779653 -0.000482465 -0.000598425 0.003823584 0.001570865 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -611.845711456014 -611.845711678140 -0.000000222126 -611.845711678825 -0.000000000685 -611.845711680415 -0.000000001590 -611.845711680480 -0.000000000065 -611.845711680 5 6.097368290143e+02 -2.437145110532e+03 7.203193914621e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16359.400S Thu May 4 16:12:50 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.774003 0.379467 0.399206 0.394306 0.383785 -0.720324 0.391024 -0.715417 0.397868 0.343436 0.353308 -0.774457 0.351862 -0.683159 0.307183 -0.784837 0.354105 0.416357 -0.746048 0.417425 0.316342 -0.781503 0.351199 0.422876 -0.00000 -19.12959 -19.12892 -19.12876 -19.12544 -19.12314 -19.11515 -19.11293 -19.11279 -1.02846 -1.02165 -1.01694 -1.01019 -1.00820 -1.00283 -0.99525 -0.99044 -0.54831 -0.54368 -0.53745 -0.53066 -0.52708 -0.52378 -0.52320 -0.51800 -0.44529 -0.42971 -0.40870 -0.40806 -0.39143 -0.38941 -0.38456 -0.36689 -0.33118 -0.32935 -0.32767 -0.32499 -0.32280 -0.31922 -0.31582 -0.31258 0.00665 0.03739 0.05061 0.06227 0.07503 0.08233 0.10323 0.10770 0.11320 0.12112 0.13722 0.13926 0.14423 0.15688 0.16316 0.16559 0.16716 0.17965 0.18019 0.18898 0.19746 0.20543 0.21556 0.22004 0.22486 0.23285 0.24041 0.24594 0.25221 0.25669 0.26225 0.26517 0.27377 0.27851 0.28155 0.28234 0.29051 0.29309 0.29825 0.31858 0.35190 0.37220 0.38034 0.42168 0.43857 0.45782 0.47405 0.51041 0.51251 0.51797 0.53172 0.53828 0.54875 0.55979 0.56806 0.57953 0.58620 0.60148 0.60899 0.63201 0.65151 0.65837 0.66724 0.68587 0.92045 0.92580 0.95371 0.96353 0.96969 0.97470 0.99951 1.01922 1.02430 1.03593 1.04268 1.04522 1.05368 1.05841 1.06894 1.07187 1.07653 1.08774 1.09111 1.09471 1.10126 1.12144 1.13181 1.13299 1.22798 1.24561 1.26251 1.27296 1.28572 1.29432 1.29971 1.32202 1.32926 1.33700 1.35178 1.35904 1.37709 1.38778 1.40665 1.42735 1.44342 1.44628 1.46729 1.49747 1.50809 1.52572 1.54274 1.55112 1.57900 1.59786 1.60440 1.60805 1.63364 1.68021 1.68739 1.71014 1.73297 1.74717 1.75103 1.75609 1.78600 1.79936 1.81741 1.84273 2.02009 2.02841 2.04592 2.05733 2.07058 2.14871 2.21712 2.23661 2.29991 2.32707 2.35474 2.36179 2.38447 2.38663 2.42798 2.45824 2.51761 2.53157 2.55418 2.59103 2.60460 2.67541 2.69611 2.70681 2.71808 2.72992 2.73132 2.75522 2.78219 2.80271 2.85080 2.85540 3.06582 3.07083 3.08043 3.09312 3.10130 3.11180 3.12486 3.12629 3.13520 3.14800 3.15360 3.16737 3.17627 3.18065 3.20445 3.21570 3.30057 3.31050 3.31243 3.32514 3.32780 3.33513 3.36512 3.38340 3.69060 3.69771 3.70531 3.71143 3.72680 3.73293 3.74976 3.77418 3.90077 3.91239 3.91892 3.92474 3.92635 3.93495 3.95180 3.95268 4.99228 5.00146 5.01030 5.01215 5.02016 5.03667 5.06144 5.07153 5.35394 5.37364 5.41226 5.41955 5.44789 5.45542 5.49646 5.51428 5.64020 5.65156 5.65531 5.66579 5.67482 5.68055 5.74764 5.79279 49.87140 49.88028 49.91069 49.91367 49.92831 49.93493 49.93878 49.98158 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.764297 0.374587 0.386153 0.379683 0.394420 -0.741150 0.387557 -0.726676 0.392427 0.361402 0.359468 -0.739266 0.347538 -0.710489 0.313717 -0.775810 0.358270 0.417138 -0.743501 0.410535 0.320519 -0.767919 0.355073 0.410621 0.00000 -1.92640522e-01 -5.38905717e-01 2.59536016e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4896 -1.3698 0.6597 1.5972 -41.6321 -49.5958 -63.6268 3.2439 -3.4468 3.1046 9.9861 2.0225 -12.0086 3.2439 -3.4468 3.1046 -65.8247 -17.7672 13.0864 14.3919 -42.9386 -33.9223 10.2205 25.8912 15.4426 14.4761 -1132.4158 -576.4496 -491.4668 -41.3272 11.6487 23.9567 34.2225 -19.3134 33.2512 -231.1497 -251.0407 -183.4065 -52.9483 -25.2071 22.6365 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -611.8457117 6.962E-9 9.109E-6 1.38775,-2.872792,1.485042,-8.1583528,3.5466051,0.9639534 C01 [X(H16O8)] 0.0390749 -0.2990573 0.5512953 0.000000953 0.000014269 -0.000016879 0.000002260 -0.000003326 0.000021763 -0.000002427 -0.000010504 0.000001367 0.000008721 -0.000001832 -0.000002147 -0.000010853 -0.000026536 -0.000001546 0.000000905 0.000002616 0.000000423 -0.000009630 -0.000004070 -0.000006180 -0.000005187 -0.000004369 0.000001050 -0.000001827 -0.000001642 -0.000009409 0.000011369 -0.000004051 0.000004168 0.000004492 0.000008593 0.000003914 0.000002541 0.000023619 -0.000001811 0.000001440 0.000000388 -0.000007608 0.000003842 0.000014282 0.000009851 -0.000004984 -0.000003459 0.000001929 -0.000005116 -0.000020274 0.000008362 -0.000004373 -0.000011653 0.000010923 -0.000003153 -0.000001165 -0.000000749 0.000012955 -0.000003577 -0.000011507 -0.000016871 0.000025884 0.000007006 0.000005010 0.000007398 -0.000003683 0.000000015 -0.000006872 -0.000002368 0.000005884 -0.000002544 -0.000003230 0.000004031 0.000008825 -0.000003641 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1564,.6042,-1.5779;1.1458,.9522,-.6598;.2951,.1496,-1.6695;-1.2779,-1.0842,-.6279;-2.161,.8508,-1.3725;1.136,1.3389,1.1386;.1781,1.419,1.3192;-1.1374,-1.3693,1.1033;-.1774,-1.4528,1.2747;1.3597,.4253,1.4015;-1.3583,-.4563,1.3746;-1.3179,-.7195,-1.5456;-1.617,-1.4356,-2.1186;-2.567,1.6973,-1.0838;-2.0607,2.3855,-1.5329;-1.647,1.373,1.483;-2.1634,1.8453,2.147;-2.0431,1.5931,.6081;2.7128,-1.6007,-1.0276;2.2176,-.7951,-1.3097;3.6445,-1.3516,-1.0667;1.6374,-1.4187,1.49;2.1097,-1.9087,2.1737;2.1122,-1.5858,.6428; Gaussian 16 GINC-CIBELES2-056 LAMSABHI Optimization 8h2O-solo CONF10 water EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1564,.6042,-1.5779;1.1458,.9522,-.6598;.2951,.1496,-1.6695;-1.2779,-1.0842,-.6279;-2.161,.8508,-1.3725;1.136,1.3389,1.1386;.1781,1.419,1.3192;-1.1374,-1.3693,1.1033;-.1774,-1.4528,1.2747;1.3597,.4253,1.4015;-1.3583,-.4563,1.3746;-1.3179,-.7195,-1.5456;-1.617,-1.4356,-2.1186;-2.567,1.6973,-1.0838;-2.0607,2.3855,-1.5329;-1.647,1.373,1.483;-2.1634,1.8453,2.147;-2.0431,1.5931,.6081;2.7128,-1.6007,-1.0276;2.2176,-.7951,-1.3097;3.6445,-1.3516,-1.0667;1.6374,-1.4187,1.49;2.1097,-1.9087,2.1737;2.1122,-1.5858,.6428; Optimization 8h2O-solo CONF10 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 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CONF10/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 3 4 4 5 5 6 6 7 8 8 9 10 11 12 14 14 16 16 19 19 19 22 22 2 3 20 6 12 8 12 12 14 7 10 16 9 11 22 22 16 13 15 18 17 18 20 21 24 23 24 0.9818 0.9782 1.7765 1.8395 1.8364 1.7601 0.9883 1.7907 0.9822 0.978 0.9767 1.833 0.9788 0.9777 1.8279 1.8669 1.8551 0.9647 0.9652 1.7742 0.9647 0.9853 0.9868 0.9652 1.7752 0.9647 0.9854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 12 2 2 7 4 4 9 6 8 3 3 3 4 4 5 5 5 15 7 7 7 11 11 17 20 20 21 9 9 9 10 10 23 1 1 1 5 6 6 6 8 8 8 10 11 12 12 12 12 12 12 14 14 14 16 16 16 16 16 16 19 19 19 22 22 22 22 22 22 3 20 20 14 7 10 10 9 11 11 22 16 4 5 13 5 13 13 15 18 18 11 17 18 17 18 18 21 24 24 10 23 24 23 24 24 104.0496 98.3111 100.0205 168.1774 101.7099 93.7477 104.5489 105.3333 95.9508 104.636 166.1175 166.4495 101.6398 90.2919 125.6994 104.6503 106.8675 124.2201 105.124 96.178 109.3086 82.2195 125.6021 108.3811 127.3266 103.3558 106.6517 105.1967 95.297 111.2549 82.251 124.0617 111.9604 127.4529 101.4458 106.695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 1 8 6 8 14 1 19 1 1 8 6 8 14 1 19 2 3 4 7 9 18 20 24 2 3 4 7 9 18 20 24 6 12 12 16 22 16 19 22 6 12 12 16 22 16 19 22 4 7 2 3 1 1 8 2 4 7 2 3 1 1 8 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.8313 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.5782 170.5765 172.4968 173.846 170.5327 170.6949 167.326 172.9889 183.9031 188.3106 176.4649 176.9248 187.3218 182.5089 176.0955 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 3 20 20 2 2 2 20 20 20 2 2 3 3 2 2 2 10 10 10 9 9 9 11 11 11 14 14 14 12 12 2 7 4 4 4 11 11 11 4 9 6 6 6 8 8 8 5 5 5 15 15 15 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 10 10 10 11 11 11 14 14 14 14 14 14 19 19 19 19 19 19 6 6 6 6 12 12 12 12 12 12 19 19 19 19 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 10 10 22 22 22 22 22 22 11 11 22 22 22 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 7 10 7 10 4 5 13 4 5 13 21 24 21 24 11 17 18 11 17 18 3 5 13 3 5 13 3 4 13 15 18 22 22 10 23 24 10 23 24 16 16 9 23 24 7 17 18 7 11 17 7 11 17 9 10 23 9 10 23 -27.4889 77.5658 -128.5397 -23.485 -39.122 65.7211 -158.5181 60.7198 165.5629 -58.6763 -85.2799 27.0952 169.5466 -78.0783 75.5896 -154.1567 -25.4428 -19.829 110.4247 -120.8614 -28.9725 -120.29 105.7272 76.6847 -14.6329 -148.6156 -81.6108 20.5041 143.2214 113.2061 1.2573 -19.573 83.5551 79.1405 -151.2146 -19.4076 -19.7432 109.9017 -118.2913 -22.4177 85.1604 -62.2237 170.3461 48.7241 -65.9225 164.6794 41.2154 63.9869 -19.6186 -155.584 -42.9051 -126.5105 97.5241 57.2095 -26.0485 -161.4223 164.1138 80.8558 -54.518 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00022 0.00030 0.00081 0.00096 0.00099 0.00120 0.00125 0.00188 0.00304 0.00351 0.00403 0.00445 0.00474 0.00544 0.00638 0.00644 0.00699 0.00829 0.00838 0.00886 0.00962 0.00968 0.01049 0.01086 0.01094 0.01160 0.01211 0.01214 0.01268 0.01304 0.01330 0.01393 0.01429 0.01493 0.01565 0.01594 0.01618 0.01717 0.01788 0.01946 0.02153 0.03358 0.04047 0.04719 0.04867 0.04996 0.05271 0.05463 0.05654 0.37142 0.37818 0.39966 0.42611 0.43333 0.43920 0.44826 0.44897 0.45323 0.46444 0.47849 0.52609 0.52644 0.52837 0.52850 0.52886 Angle between quadratic step and forces= 77.57 degrees. 1 2 3 0.00108366 0.00000119 0.00000000 0.00000118 0.00000049 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 1.85539 1.84861 3.35714 3.47619 3.47033 3.32614 1.86760 3.38389 1.85609 1.84824 1.84572 3.46394 1.84961 1.84763 3.45414 3.52788 3.50558 1.82304 1.82402 3.35275 1.82303 1.86196 1.86485 1.82394 3.35468 1.82297 1.86210 1.81601 1.71585 1.74569 2.93525 1.77517 1.63621 1.82472 1.83841 1.67466 1.82624 2.89930 2.90509 1.77395 1.57589 2.19387 1.82649 1.86519 2.16805 1.83476 1.67862 1.90780 1.43500 2.19217 1.89161 2.22227 1.80390 1.86142 1.83603 1.66325 1.94176 1.43555 2.16529 1.95408 2.22447 1.77056 1.86218 3.05138 2.99460 2.97712 3.01064 3.03419 2.97636 2.97919 2.92039 3.01923 3.20971 3.28664 3.07989 3.08792 3.26938 3.18538 3.07345 -0.47977 1.35378 -2.24344 -0.40989 -0.68281 1.14705 -2.76666 1.05976 2.88962 -1.02409 -1.48842 0.47290 2.95915 -1.36272 1.31929 -2.69054 -0.44406 -0.34608 1.92727 -2.10943 -0.50567 -2.09946 1.84529 1.33840 -0.25539 -2.59383 -1.42438 0.35786 2.49969 1.97582 0.02194 -0.34161 1.45831 1.38126 -2.63919 -0.33873 -0.34458 1.91815 -2.06457 -0.39126 1.48633 -1.08601 2.97310 0.85040 -1.15057 2.87420 0.71934 1.11678 -0.34241 -2.71545 -0.74884 -2.20803 1.70212 0.99849 -0.45463 -2.81735 2.86433 1.41120 -0.95152 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00004 -0.00073 -0.00067 -0.00045 -0.00003 0.00003 -0.00084 0.00008 -0.00001 0.00001 0.00044 -0.00003 0.00008 0.00047 0.00030 -0.00148 0.00002 -0.00001 -0.00010 0.00001 0.00002 0.00008 0.00000 0.00028 0.00001 -0.00001 -0.00003 -0.00054 0.00001 -0.00003 -0.00018 0.00023 0.00006 -0.00020 0.00003 -0.00000 -0.00056 0.00031 -0.00037 0.00269 -0.00088 -0.00065 -0.00005 -0.00067 -0.00005 0.00013 0.00114 -0.00040 0.00071 0.00073 -0.00105 -0.00005 0.00006 0.00003 -0.00031 -0.00001 -0.00017 0.00046 0.00013 -0.00015 -0.00038 -0.00002 0.00030 -0.00031 0.00030 0.00061 0.00018 0.00017 0.00045 0.00014 0.00047 -0.00069 0.00035 0.00004 -0.00015 0.00059 -0.00032 -0.00016 -0.00006 0.00008 -0.00003 0.00011 0.00004 -0.00026 0.00085 -0.00047 -0.00077 0.00034 -0.00000 -0.00001 0.00009 0.00008 -0.00026 -0.00174 -0.00002 -0.00056 -0.00204 -0.00032 0.00026 -0.00239 -0.00099 0.00024 -0.00240 -0.00100 0.00903 0.00933 0.00812 -0.00649 -0.00772 -0.00077 -0.00089 0.00006 -0.00013 0.00055 0.00005 -0.00014 0.00054 0.00245 0.00225 0.00086 0.00045 0.00098 -0.00197 -0.00209 -0.00130 -0.00058 -0.00016 0.00140 -0.00073 -0.00031 0.00125 -0.00057 -0.00032 0.00009 -0.00065 -0.00040 0.00000 0.00006 0.00004 -0.00073 -0.00067 -0.00045 -0.00003 0.00003 -0.00084 0.00008 -0.00001 0.00001 0.00044 -0.00003 0.00008 0.00047 0.00030 -0.00148 0.00002 -0.00001 -0.00010 0.00001 0.00002 0.00009 0.00000 0.00028 0.00001 -0.00001 -0.00003 -0.00054 0.00001 -0.00004 -0.00018 0.00023 0.00006 -0.00020 0.00003 -0.00000 -0.00056 0.00031 -0.00037 0.00269 -0.00088 -0.00065 -0.00005 -0.00067 -0.00005 0.00012 0.00114 -0.00040 0.00070 0.00073 -0.00105 -0.00005 0.00006 0.00003 -0.00031 -0.00001 -0.00017 0.00046 0.00013 -0.00015 -0.00038 -0.00002 0.00030 -0.00031 0.00030 0.00061 0.00018 0.00017 0.00045 0.00014 0.00047 -0.00069 0.00035 0.00004 -0.00015 0.00059 -0.00032 -0.00016 -0.00006 0.00008 -0.00003 0.00011 0.00004 -0.00026 0.00085 -0.00047 -0.00077 0.00034 -0.00000 -0.00001 0.00009 0.00008 -0.00026 -0.00174 -0.00002 -0.00056 -0.00204 -0.00032 0.00026 -0.00239 -0.00099 0.00024 -0.00240 -0.00100 0.00903 0.00933 0.00812 -0.00649 -0.00772 -0.00077 -0.00089 0.00006 -0.00013 0.00055 0.00005 -0.00014 0.00054 0.00245 0.00225 0.00086 0.00045 0.00098 -0.00197 -0.00209 -0.00130 -0.00058 -0.00016 0.00140 -0.00073 -0.00031 0.00125 -0.00057 -0.00032 0.00009 -0.00065 -0.00040 0.00000 1.85545 1.84865 3.35641 3.47551 3.46988 3.32611 1.86763 3.38306 1.85617 1.84823 1.84573 3.46438 1.84957 1.84771 3.45461 3.52819 3.50410 1.82305 1.82402 3.35265 1.82304 1.86199 1.86494 1.82394 3.35496 1.82298 1.86209 1.81598 1.71531 1.74570 2.93521 1.77499 1.63644 1.82478 1.83821 1.67469 1.82624 2.89874 2.90540 1.77358 1.57858 2.19298 1.82584 1.86514 2.16738 1.83471 1.67875 1.90893 1.43460 2.19288 1.89234 2.22122 1.80385 1.86149 1.83606 1.66293 1.94175 1.43538 2.16575 1.95420 2.22432 1.77019 1.86215 3.05169 2.99429 2.97742 3.01124 3.03436 2.97653 2.97964 2.92053 3.01970 3.20903 3.28699 3.07993 3.08777 3.26998 3.18506 3.07329 -0.47983 1.35386 -2.24347 -0.40978 -0.68277 1.14679 -2.76581 1.05929 2.88885 -1.02376 -1.48842 0.47289 2.95923 -1.36264 1.31903 -2.69228 -0.44408 -0.34665 1.92523 -2.10975 -0.50541 -2.10185 1.84430 1.33864 -0.25780 -2.59483 -1.41535 0.36719 2.50780 1.96933 0.01422 -0.34238 1.45742 1.38132 -2.63932 -0.33818 -0.34453 1.91801 -2.06403 -0.38881 1.48858 -1.08515 2.97356 0.85138 -1.15254 2.87211 0.71805 1.11620 -0.34257 -2.71405 -0.74957 -2.20833 1.70336 0.99793 -0.45495 -2.81726 2.86367 1.41080 -0.95152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.006884 0.001084 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.264077e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 495.2564710353 24 24 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0224538974 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981829 0.000000 0.978242 1.545081 0.000000 3.111125 3.165780 2.254219 0.000000 3.332921 3.384195 2.571473 2.253539 0.000000 2.814090 1.839519 3.163369 3.849556 4.172974 0.000000 3.164458 2.251819 3.249223 3.489619 3.610998 0.978045 0.000000 4.042858 3.702788 3.470918 1.760115 3.479312 3.536116 3.090613 0.000000 3.761338 3.358179 3.385183 2.228699 4.030981 3.088261 2.894079 0.978769 0.000000 2.991675 2.138380 3.262020 3.654377 4.502408 0.976712 1.546117 3.089529 2.430242 0.000000 4.020644 3.520398 3.516739 2.100185 3.146263 3.082263 2.425002 0.977725 1.548400 2.857592 0.000000 2.806335 3.106239 1.836420 0.988290 1.790679 4.178914 3.875323 2.733342 3.129330 4.143158 2.932272 0.000000 3.484999 3.932252 2.524022 1.568651 2.465802 5.087866 4.815586 3.258070 3.686165 4.971474 3.637092 0.964709 0.000000 3.911912 3.810462 3.306104 3.099402 0.982198 4.333546 3.658893 4.028727 4.603888 4.818111 3.484585 2.759389 3.433388 0.000000 3.677664 3.619136 3.250860 3.670238 1.546317 4.295464 3.752442 4.679751 5.114892 4.914555 4.125833 3.192619 3.891090 0.965232 0.000000 4.221254 3.545165 3.899588 3.260364 2.947962 2.804440 1.833036 2.814921 3.191857 3.153589 1.855076 3.695794 4.567337 2.745902 3.208101 0.000000 5.141583 4.430142 4.846174 4.131161 3.657272 3.487003 2.519835 3.532097 3.947463 3.870968 2.557780 4.574730 5.409109 3.259257 3.720719 0.964705 0.000000 3.999194 3.491048 3.569140 3.046554 2.118387 3.233092 2.338785 3.137091 3.633583 3.684134 2.292725 3.242287 4.097524 1.774198 2.282972 0.985309 1.564048 0.000000 2.754421 3.018019 3.053008 4.043809 5.466535 3.977468 4.588135 4.406637 3.698126 3.440404 4.863592 4.158320 4.468238 6.225490 6.239562 5.844140 6.762439 5.957793 0.000000 1.776523 2.150413 2.172043 3.573071 4.678138 3.423145 3.996596 4.172295 3.584396 3.094530 4.484123 3.544158 3.970997 5.399586 5.335741 5.237813 6.173601 5.247412 0.986839 0.000000 3.205764 3.422975 3.719572 4.949131 6.216732 4.288887 5.038287 5.251233 4.483229 3.803887 5.638218 5.025361 5.366298 6.919455 6.836146 6.474866 7.367439 6.620068 0.965187 1.550740 0.000000 3.706087 3.237996 3.774069 3.618904 5.269921 2.824796 3.195519 2.802076 1.827854 1.866876 3.148651 4.293883 4.859397 5.831877 6.106217 4.310538 5.052863 4.836854 2.743706 2.926379 3.251054 0.000000 4.614906 4.140377 4.722210 4.472658 6.199097 3.544955 3.941432 3.461295 2.499367 2.570244 3.843870 5.195733 5.704061 6.744320 7.040686 5.035787 5.687933 5.653303 3.272127 3.658635 3.628462 0.964676 0.000000 3.262059 3.012044 3.414694 3.654996 5.315861 3.122940 3.636886 3.289168 2.378896 2.277346 3.722311 4.159936 4.642752 5.971150 6.157768 4.857106 5.684658 5.231948 1.775219 2.109197 2.307656 0.985381 1.564522 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6731,1.5667,-1.1488;-.5193,.6358,-1.4203;-.1361,1.6693,-.3376;.6189,.6645,1.5337;2.3449,1.3262,.2447;-.3702,-1.1764,-1.6993;.5024,-1.3674,-1.301;.314,-1.0531,1.7678;-.5711,-1.2138,1.3822;-1.0137,-1.4018,-1;.9411,-1.3615,1.084;.8534,1.5669,1.206;.7844,2.1651,1.9597;3.1015,1.0017,-.291;3.0019,1.4275,-1.1515;2.0739,-1.5433,-.3738;2.7369,-2.2292,-.5174;2.5493,-.6808,-.4016;-3.1139,1.1148,.0451;-2.2843,1.3615,-.4291;-3.8083,1.1514,-.6243;-2.149,-1.4162,.4819;-2.8164,-2.0766,.7032;-2.6236,-.5595,.373; 1.1964133 0.7150775 0.6325921 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 2.20D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.845711680492 -611.845711680 1 6.097368420715e+02 -2.437145109663e+03 7.203193775358e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. 7300 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=700369272. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.24D-14 1.33D-09 XBig12= 3.46D+01 1.40D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.24D-14 1.33D-09 XBig12= 1.41D+00 1.67D-01. 72 vectors produced by pass 2 Test12= 1.24D-14 1.33D-09 XBig12= 1.40D-02 1.56D-02. 72 vectors produced by pass 3 Test12= 1.24D-14 1.33D-09 XBig12= 4.55D-05 6.86D-04. 72 vectors produced by pass 4 Test12= 1.24D-14 1.33D-09 XBig12= 7.44D-08 2.90D-05. 41 vectors produced by pass 5 Test12= 1.24D-14 1.33D-09 XBig12= 8.54D-11 1.16D-06. 3 vectors produced by pass 6 Test12= 1.24D-14 1.33D-09 XBig12= 6.52D-14 2.45D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 404 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.630 0.473 89.537 -1.893 0.238 83.445 84.246 0.251 82.732 -1.795 0.251 77.807 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3124.300S Thu May 4 16:19:22 2023 -19.12959 -19.12892 -19.12876 -19.12544 -19.12314 -19.11515 -19.11293 -19.11279 -1.02846 -1.02165 -1.01694 -1.01019 -1.00820 -1.00283 -0.99525 -0.99044 -0.54831 -0.54368 -0.53745 -0.53066 -0.52708 -0.52378 -0.52320 -0.51800 -0.44529 -0.42971 -0.40870 -0.40806 -0.39143 -0.38941 -0.38456 -0.36689 -0.33118 -0.32935 -0.32767 -0.32499 -0.32280 -0.31922 -0.31582 -0.31258 0.00665 0.03739 0.05061 0.06227 0.07503 0.08233 0.10323 0.10770 0.11320 0.12112 0.13722 0.13926 0.14423 0.15688 0.16316 0.16559 0.16716 0.17965 0.18019 0.18898 0.19746 0.20543 0.21556 0.22004 0.22486 0.23285 0.24041 0.24594 0.25221 0.25669 0.26225 0.26517 0.27377 0.27851 0.28155 0.28234 0.29051 0.29309 0.29825 0.31858 0.35190 0.37220 0.38034 0.42168 0.43857 0.45782 0.47405 0.51041 0.51251 0.51797 0.53172 0.53828 0.54875 0.55979 0.56806 0.57953 0.58620 0.60148 0.60899 0.63201 0.65151 0.65837 0.66724 0.68587 0.92045 0.92580 0.95371 0.96353 0.96969 0.97470 0.99951 1.01922 1.02430 1.03593 1.04268 1.04522 1.05368 1.05841 1.06894 1.07187 1.07653 1.08774 1.09111 1.09471 1.10126 1.12144 1.13181 1.13299 1.22798 1.24561 1.26251 1.27296 1.28572 1.29432 1.29971 1.32202 1.32926 1.33700 1.35178 1.35904 1.37709 1.38778 1.40665 1.42735 1.44342 1.44628 1.46729 1.49747 1.50809 1.52572 1.54274 1.55112 1.57900 1.59786 1.60440 1.60805 1.63364 1.68021 1.68739 1.71014 1.73297 1.74717 1.75103 1.75609 1.78600 1.79936 1.81741 1.84273 2.02009 2.02841 2.04592 2.05733 2.07058 2.14871 2.21712 2.23661 2.29991 2.32707 2.35474 2.36179 2.38447 2.38663 2.42798 2.45824 2.51761 2.53157 2.55418 2.59103 2.60460 2.67541 2.69611 2.70681 2.71808 2.72992 2.73132 2.75522 2.78219 2.80271 2.85080 2.85540 3.06582 3.07083 3.08043 3.09312 3.10130 3.11180 3.12486 3.12629 3.13520 3.14800 3.15360 3.16737 3.17627 3.18065 3.20445 3.21570 3.30057 3.31050 3.31243 3.32514 3.32780 3.33513 3.36512 3.38340 3.69060 3.69771 3.70531 3.71143 3.72680 3.73293 3.74976 3.77418 3.90077 3.91239 3.91892 3.92474 3.92635 3.93495 3.95180 3.95268 4.99228 5.00146 5.01030 5.01215 5.02016 5.03667 5.06144 5.07153 5.35394 5.37364 5.41226 5.41955 5.44789 5.45542 5.49646 5.51428 5.64021 5.65156 5.65531 5.66579 5.67482 5.68055 5.74764 5.79279 49.87140 49.88028 49.91069 49.91367 49.92831 49.93493 49.93878 49.98158 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.764297 0.374587 0.386153 0.379683 0.394419 -0.741151 0.387557 -0.726676 0.392428 0.361402 0.359468 -0.739266 0.347538 -0.710489 0.313717 -0.775809 0.358270 0.417137 -0.743503 0.410536 0.320520 -0.767919 0.355074 0.410621 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 6 8 12 14 16 19 22 O O O O O O O O -0.003556 0.007809 0.025220 -0.012045 -0.002353 -0.000402 -0.012447 -0.002224 -0.00000 -1.92639920e-01 -5.38906194e-01 2.59535112e-01 9.06299727e+01 4.73151703e-01 8.95371755e+01 -1.89329263e+00 2.37884745e-01 8.34449229e+01 -7.1616 -0.0007 -0.0006 0.0008 10.3022 13.7025 30.9316 45.6788 48.2048 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6468 45.5474 47.9807 67.4350 73.4269 87.5574 94.7843 160.0234 164.7835 181.3544 193.2805 196.3422 205.5685 208.0873 221.3467 222.9426 237.3619 242.7068 245.6531 254.3552 258.4568 261.1253 265.9301 410.3540 422.3726 428.0233 470.2218 488.4298 513.1829 545.9095 560.6872 602.5736 652.9473 680.6568 687.0118 716.2397 725.9383 736.0158 743.8973 788.4325 858.1460 881.5328 1594.1417 1605.0412 1606.7672 1616.7269 1621.7067 1628.5538 1651.3912 1655.4238 3307.9449 3328.0537 3372.4131 3393.3654 3456.4047 3463.4877 3519.7637 3536.4163 3546.1541 3559.4017 3586.1703 3827.4166 3827.8764 3836.0037 3836.5008 3837.6216 5.4850 5.4374 5.9960 6.5137 7.0651 7.1424 6.7443 1.9770 3.3135 2.7618 5.2899 5.7604 5.9956 5.0325 2.0194 4.7115 3.7299 4.8535 2.5529 1.3392 1.4087 1.3060 1.4381 1.0543 1.0634 1.0509 1.0608 1.0936 1.0327 1.0302 1.0478 1.0405 1.0431 1.0586 1.0525 1.0508 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-0.000009408 0.000011383 -0.000004123 0.000004177 0.000004480 0.000008677 0.000003920 0.000002575 0.000023625 -0.000001810 0.000001427 0.000000355 -0.000007636 0.000003974 0.000014247 0.000009765 -0.000005056 -0.000003554 0.000001965 -0.000005157 -0.000020252 0.000008341 -0.000004338 -0.000011674 0.000010880 -0.000003137 -0.000001175 -0.000000661 0.000012898 -0.000003826 -0.000011491 -0.000017050 0.000026121 0.000006975 0.000005200 0.000007441 -0.000003652 -0.000000006 -0.000006850 -0.000002419 0.000005901 -0.000002560 -0.000003207 0.000004029 0.000008847 -0.000003638 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1564,.6042,-1.5779;1.1458,.9522,-.6598;.2951,.1496,-1.6695;-1.2779,-1.0842,-.6279;-2.161,.8508,-1.3725;1.136,1.3389,1.1386;.1781,1.419,1.3192;-1.1374,-1.3693,1.1033;-.1774,-1.4528,1.2747;1.3597,.4253,1.4015;-1.3583,-.4563,1.3746;-1.3179,-.7195,-1.5456;-1.617,-1.4356,-2.1186;-2.567,1.6973,-1.0838;-2.0607,2.3855,-1.5329;-1.647,1.373,1.483;-2.1634,1.8453,2.147;-2.0431,1.5931,.6081;2.7128,-1.6007,-1.0276;2.2176,-.7951,-1.3097;3.6445,-1.3516,-1.0667;1.6374,-1.4187,1.49;2.1097,-1.9087,2.1737;2.1122,-1.5858,.6428; Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1564,.6042,-1.5779;1.1458,.9522,-.6598;.2951,.1496,-1.6695;-1.2779,-1.0842,-.6279;-2.161,.8508,-1.3725;1.136,1.3389,1.1386;.1781,1.419,1.3192;-1.1374,-1.3693,1.1033;-.1774,-1.4528,1.2747;1.3597,.4253,1.4015;-1.3583,-.4563,1.3746;-1.3179,-.7195,-1.5456;-1.617,-1.4356,-2.1186;-2.567,1.6973,-1.0838;-2.0607,2.3855,-1.5329;-1.647,1.373,1.483;-2.1634,1.8453,2.147;-2.0431,1.5931,.6081;2.7128,-1.6007,-1.0276;2.2176,-.7951,-1.3097;3.6445,-1.3516,-1.0667;1.6374,-1.4187,1.49;2.1097,-1.9087,2.1737;2.1122,-1.5858,.6428; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-solo CONF10 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 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 495.2564710353 24 24 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0224538974 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981829 0.000000 0.978242 1.545081 0.000000 3.111125 3.165780 2.254219 0.000000 3.332921 3.384195 2.571473 2.253539 0.000000 2.814090 1.839519 3.163369 3.849556 4.172974 0.000000 3.164458 2.251819 3.249223 3.489619 3.610998 0.978045 0.000000 4.042858 3.702788 3.470918 1.760115 3.479312 3.536116 3.090613 0.000000 3.761338 3.358179 3.385183 2.228699 4.030981 3.088261 2.894079 0.978769 0.000000 2.991675 2.138380 3.262020 3.654377 4.502408 0.976712 1.546117 3.089529 2.430242 0.000000 4.020644 3.520398 3.516739 2.100185 3.146263 3.082263 2.425002 0.977725 1.548400 2.857592 0.000000 2.806335 3.106239 1.836420 0.988290 1.790679 4.178914 3.875323 2.733342 3.129330 4.143158 2.932272 0.000000 3.484999 3.932252 2.524022 1.568651 2.465802 5.087866 4.815586 3.258070 3.686165 4.971474 3.637092 0.964709 0.000000 3.911912 3.810462 3.306104 3.099402 0.982198 4.333546 3.658893 4.028727 4.603888 4.818111 3.484585 2.759389 3.433388 0.000000 3.677664 3.619136 3.250860 3.670238 1.546317 4.295464 3.752442 4.679751 5.114892 4.914555 4.125833 3.192619 3.891090 0.965232 0.000000 4.221254 3.545165 3.899588 3.260364 2.947962 2.804440 1.833036 2.814921 3.191857 3.153589 1.855076 3.695794 4.567337 2.745902 3.208101 0.000000 5.141583 4.430142 4.846174 4.131161 3.657272 3.487003 2.519835 3.532097 3.947463 3.870968 2.557780 4.574730 5.409109 3.259257 3.720719 0.964705 0.000000 3.999194 3.491048 3.569140 3.046554 2.118387 3.233092 2.338785 3.137091 3.633583 3.684134 2.292725 3.242287 4.097524 1.774198 2.282972 0.985309 1.564048 0.000000 2.754421 3.018019 3.053008 4.043809 5.466535 3.977468 4.588135 4.406637 3.698126 3.440404 4.863592 4.158320 4.468238 6.225490 6.239562 5.844140 6.762439 5.957793 0.000000 1.776523 2.150413 2.172043 3.573071 4.678138 3.423145 3.996596 4.172295 3.584396 3.094530 4.484123 3.544158 3.970997 5.399586 5.335741 5.237813 6.173601 5.247412 0.986839 0.000000 3.205764 3.422975 3.719572 4.949131 6.216732 4.288887 5.038287 5.251233 4.483229 3.803887 5.638218 5.025361 5.366298 6.919455 6.836146 6.474866 7.367439 6.620068 0.965187 1.550740 0.000000 3.706087 3.237996 3.774069 3.618904 5.269921 2.824796 3.195519 2.802076 1.827854 1.866876 3.148651 4.293883 4.859397 5.831877 6.106217 4.310538 5.052863 4.836854 2.743706 2.926379 3.251054 0.000000 4.614906 4.140377 4.722210 4.472658 6.199097 3.544955 3.941432 3.461295 2.499367 2.570244 3.843870 5.195733 5.704061 6.744320 7.040686 5.035787 5.687933 5.653303 3.272127 3.658635 3.628462 0.964676 0.000000 3.262059 3.012044 3.414694 3.654996 5.315861 3.122940 3.636886 3.289168 2.378896 2.277346 3.722311 4.159936 4.642752 5.971150 6.157768 4.857106 5.684658 5.231948 1.775219 2.109197 2.307656 0.985381 1.564522 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6731,1.5667,-1.1488;-.5193,.6358,-1.4203;-.1361,1.6693,-.3376;.6189,.6645,1.5337;2.3449,1.3262,.2447;-.3702,-1.1764,-1.6993;.5024,-1.3674,-1.301;.314,-1.0531,1.7678;-.5711,-1.2138,1.3822;-1.0137,-1.4018,-1;.9411,-1.3615,1.084;.8534,1.5669,1.206;.7844,2.1651,1.9597;3.1015,1.0017,-.291;3.0019,1.4275,-1.1515;2.0739,-1.5433,-.3738;2.7369,-2.2292,-.5174;2.5493,-.6808,-.4016;-3.1139,1.1148,.0451;-2.2843,1.3615,-.4291;-3.8083,1.1514,-.6243;-2.149,-1.4162,.4819;-2.8164,-2.0766,.7032;-2.6236,-.5595,.373; 1.1964133 0.7150775 0.6325921 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 2.20D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.845711680489 -611.845711680 1 6.097368226877e+02 -2.437145103619e+03 7.203193908760e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT70.700S Thu May 4 16:19:32 2023 -19.12959 -19.12893 -19.12876 -19.12544 -19.12313 -19.11515 -19.11293 -19.11279 -1.02846 -1.02165 -1.01694 -1.01019 -1.00820 -1.00283 -0.99525 -0.99044 -0.54831 -0.54368 -0.53745 -0.53066 -0.52708 -0.52378 -0.52320 -0.51800 -0.44529 -0.42971 -0.40870 -0.40806 -0.39143 -0.38941 -0.38456 -0.36689 -0.33118 -0.32935 -0.32767 -0.32499 -0.32280 -0.31922 -0.31582 -0.31258 0.00665 0.03739 0.05061 0.06227 0.07503 0.08233 0.10323 0.10770 0.11320 0.12112 0.13722 0.13926 0.14423 0.15688 0.16316 0.16559 0.16716 0.17965 0.18019 0.18898 0.19746 0.20543 0.21556 0.22004 0.22486 0.23285 0.24041 0.24594 0.25221 0.25669 0.26225 0.26517 0.27377 0.27852 0.28155 0.28234 0.29051 0.29309 0.29825 0.31858 0.35190 0.37220 0.38034 0.42168 0.43857 0.45782 0.47405 0.51041 0.51251 0.51797 0.53172 0.53828 0.54875 0.55979 0.56806 0.57953 0.58620 0.60148 0.60899 0.63201 0.65151 0.65837 0.66724 0.68587 0.92045 0.92580 0.95371 0.96353 0.96969 0.97470 0.99951 1.01922 1.02430 1.03593 1.04268 1.04523 1.05368 1.05841 1.06894 1.07187 1.07653 1.08774 1.09111 1.09471 1.10126 1.12144 1.13181 1.13299 1.22798 1.24561 1.26251 1.27296 1.28572 1.29432 1.29971 1.32202 1.32926 1.33700 1.35178 1.35904 1.37709 1.38778 1.40665 1.42735 1.44342 1.44628 1.46729 1.49747 1.50809 1.52572 1.54274 1.55112 1.57900 1.59786 1.60440 1.60805 1.63364 1.68021 1.68739 1.71014 1.73297 1.74717 1.75103 1.75609 1.78600 1.79936 1.81741 1.84273 2.02009 2.02841 2.04592 2.05733 2.07058 2.14871 2.21712 2.23661 2.29991 2.32707 2.35474 2.36179 2.38447 2.38663 2.42798 2.45824 2.51761 2.53157 2.55418 2.59103 2.60460 2.67541 2.69611 2.70681 2.71808 2.72992 2.73132 2.75522 2.78219 2.80271 2.85080 2.85541 3.06582 3.07083 3.08043 3.09312 3.10130 3.11180 3.12486 3.12629 3.13520 3.14800 3.15360 3.16737 3.17627 3.18065 3.20445 3.21570 3.30057 3.31050 3.31243 3.32514 3.32780 3.33513 3.36512 3.38340 3.69060 3.69771 3.70531 3.71143 3.72680 3.73293 3.74976 3.77418 3.90077 3.91239 3.91892 3.92474 3.92635 3.93495 3.95180 3.95268 4.99228 5.00146 5.01030 5.01215 5.02016 5.03667 5.06144 5.07153 5.35394 5.37364 5.41226 5.41955 5.44789 5.45542 5.49646 5.51428 5.64020 5.65156 5.65531 5.66579 5.67482 5.68055 5.74764 5.79279 49.87140 49.88028 49.91069 49.91367 49.92831 49.93493 49.93878 49.98158 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.764298 0.374588 0.386153 0.379683 0.394420 -0.741150 0.387557 -0.726676 0.392427 0.361402 0.359468 -0.739265 0.347538 -0.710490 0.313717 -0.775810 0.358270 0.417138 -0.743501 0.410535 0.320519 -0.767919 0.355073 0.410621 -0.00000 -0.4896 -1.3698 0.6597 1.5972 -41.6321 -49.5958 -63.6268 3.2439 -3.4468 3.1046 9.9861 2.0225 -12.0086 3.2439 -3.4468 3.1046 -65.8247 -17.7672 13.0864 14.3919 -42.9386 -33.9223 10.2205 25.8912 15.4426 14.4760 -1132.4160 -576.4497 -491.4669 -41.3271 11.6486 23.9567 34.2225 -19.3134 33.2512 -231.1497 -251.0408 -183.4065 -52.9483 -25.2071 22.6366 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-056 LAMSABHI 04-May-2023 0 Wavefunction 8h2O-solo CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8457117 RMSD=9.943e-09 Dipole=0.0390751,-0.299058,0.5512953 Quadrupole=1.3877458,-2.8727863,1.4850405,-8.1583532,3.5466064,0.9639554 PG=C01 [X(H16O8)] 0 1.1564276363 0.6041943233 -1.5778506606 0 1.145753075 0.9521966866 -0.6598264519 0 0.2951107841 0.1495623939 -1.6695097724 0 -1.2779129337 -1.0842197952 -0.62793394 0 -2.1610058193 0.8507926498 -1.372455611 0 1.1360026079 1.3389199255 1.1385558029 0 0.178123777 1.4190065663 1.3191814304 0 -1.1374240841 -1.3692897286 1.1032513491 0 -0.1774208086 -1.4528057373 1.2747378064 0 1.3597263912 0.4252713651 1.4015410899 0 -1.3583447987 -0.4563151073 1.3745751762 0 -1.3179133645 -0.7194791874 -1.5455842955 0 -1.6170351666 -1.4355762656 -2.1186422284 0 -2.5670296009 1.6972687109 -1.0837759407 0 -2.0607391375 2.3854944477 -1.5328736814 0 -1.6469967532 1.3729550966 1.4829993879 0 -2.1633592066 1.845327266 2.1469955092 0 -2.0431310151 1.5931186612 0.6081052783 0 2.7128070119 -1.6007454382 -1.0276166972 0 2.2175772865 -0.7951243029 -1.3097028999 0 3.6444736297 -1.351630961 -1.0666783028 0 1.6373961116 -1.4187204151 1.4899773924 0 2.109695554 -1.9087204547 2.1736682918 0 2.1121524905 -1.5858268749 0.6428305227 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1564,.6042,-1.5779;1.1458,.9522,-.6598;.2951,.1496,-1.6695;-1.2779,-1.0842,-.6279;-2.161,.8508,-1.3725;1.136,1.3389,1.1386;.1781,1.419,1.3192;-1.1374,-1.3693,1.1033;-.1774,-1.4528,1.2747;1.3597,.4253,1.4015;-1.3583,-.4563,1.3746;-1.3179,-.7195,-1.5456;-1.617,-1.4356,-2.1186;-2.567,1.6973,-1.0838;-2.0607,2.3855,-1.5329;-1.647,1.373,1.483;-2.1634,1.8453,2.147;-2.0431,1.5931,.6081;2.7128,-1.6007,-1.0276;2.2176,-.7951,-1.3097;3.6445,-1.3516,-1.0667;1.6374,-1.4187,1.49;2.1097,-1.9087,2.1737;2.1122,-1.5858,.6428; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-solo CONF10 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 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 495.2564710353 24 24 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0224538974 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981829 0.000000 0.978242 1.545081 0.000000 3.111125 3.165780 2.254219 0.000000 3.332921 3.384195 2.571473 2.253539 0.000000 2.814090 1.839519 3.163369 3.849556 4.172974 0.000000 3.164458 2.251819 3.249223 3.489619 3.610998 0.978045 0.000000 4.042858 3.702788 3.470918 1.760115 3.479312 3.536116 3.090613 0.000000 3.761338 3.358179 3.385183 2.228699 4.030981 3.088261 2.894079 0.978769 0.000000 2.991675 2.138380 3.262020 3.654377 4.502408 0.976712 1.546117 3.089529 2.430242 0.000000 4.020644 3.520398 3.516739 2.100185 3.146263 3.082263 2.425002 0.977725 1.548400 2.857592 0.000000 2.806335 3.106239 1.836420 0.988290 1.790679 4.178914 3.875323 2.733342 3.129330 4.143158 2.932272 0.000000 3.484999 3.932252 2.524022 1.568651 2.465802 5.087866 4.815586 3.258070 3.686165 4.971474 3.637092 0.964709 0.000000 3.911912 3.810462 3.306104 3.099402 0.982198 4.333546 3.658893 4.028727 4.603888 4.818111 3.484585 2.759389 3.433388 0.000000 3.677664 3.619136 3.250860 3.670238 1.546317 4.295464 3.752442 4.679751 5.114892 4.914555 4.125833 3.192619 3.891090 0.965232 0.000000 4.221254 3.545165 3.899588 3.260364 2.947962 2.804440 1.833036 2.814921 3.191857 3.153589 1.855076 3.695794 4.567337 2.745902 3.208101 0.000000 5.141583 4.430142 4.846174 4.131161 3.657272 3.487003 2.519835 3.532097 3.947463 3.870968 2.557780 4.574730 5.409109 3.259257 3.720719 0.964705 0.000000 3.999194 3.491048 3.569140 3.046554 2.118387 3.233092 2.338785 3.137091 3.633583 3.684134 2.292725 3.242287 4.097524 1.774198 2.282972 0.985309 1.564048 0.000000 2.754421 3.018019 3.053008 4.043809 5.466535 3.977468 4.588135 4.406637 3.698126 3.440404 4.863592 4.158320 4.468238 6.225490 6.239562 5.844140 6.762439 5.957793 0.000000 1.776523 2.150413 2.172043 3.573071 4.678138 3.423145 3.996596 4.172295 3.584396 3.094530 4.484123 3.544158 3.970997 5.399586 5.335741 5.237813 6.173601 5.247412 0.986839 0.000000 3.205764 3.422975 3.719572 4.949131 6.216732 4.288887 5.038287 5.251233 4.483229 3.803887 5.638218 5.025361 5.366298 6.919455 6.836146 6.474866 7.367439 6.620068 0.965187 1.550740 0.000000 3.706087 3.237996 3.774069 3.618904 5.269921 2.824796 3.195519 2.802076 1.827854 1.866876 3.148651 4.293883 4.859397 5.831877 6.106217 4.310538 5.052863 4.836854 2.743706 2.926379 3.251054 0.000000 4.614906 4.140377 4.722210 4.472658 6.199097 3.544955 3.941432 3.461295 2.499367 2.570244 3.843870 5.195733 5.704061 6.744320 7.040686 5.035787 5.687933 5.653303 3.272127 3.658635 3.628462 0.964676 0.000000 3.262059 3.012044 3.414694 3.654996 5.315861 3.122940 3.636886 3.289168 2.378896 2.277346 3.722311 4.159936 4.642752 5.971150 6.157768 4.857106 5.684658 5.231948 1.775219 2.109197 2.307656 0.985381 1.564522 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6731,1.5667,-1.1488;-.5193,.6358,-1.4203;-.1361,1.6693,-.3376;.6189,.6645,1.5337;2.3449,1.3262,.2447;-.3702,-1.1764,-1.6993;.5024,-1.3674,-1.301;.314,-1.0531,1.7678;-.5711,-1.2138,1.3822;-1.0137,-1.4018,-1;.9411,-1.3615,1.084;.8534,1.5669,1.206;.7844,2.1651,1.9597;3.1015,1.0017,-.291;3.0019,1.4275,-1.1515;2.0739,-1.5433,-.3738;2.7369,-2.2292,-.5174;2.5493,-.6808,-.4016;-3.1139,1.1148,.0451;-2.2843,1.3615,-.4291;-3.8083,1.1514,-.6243;-2.149,-1.4162,.4819;-2.8164,-2.0766,.7032;-2.6236,-.5595,.373; 1.1964133 0.7150775 0.6325921 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 2.20D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.845711680489 -611.845711680 1 6.097368226877e+02 -2.437145103619e+03 7.203193908760e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8039 158.87 0.0269 0.000 40 41 0.69305 -611.558923628 2 Singlet-A 7.8772 157.40 0.0415 0.000 39 41 0.68934 3 Singlet-A 7.9770 155.43 0.0463 0.000 38 41 0.68416 4 Singlet-A 8.0664 153.70 0.0538 0.000 35 41 0.12312 36 41 -0.22113 37 41 0.60818 37 42 0.17868 5 Singlet-A 8.0973 153.12 0.0965 0.000 36 41 0.62192 36 42 -0.19942 37 41 0.21120 6 Singlet-A 8.1587 151.97 0.0097 0.000 33 42 -0.11244 34 41 -0.22407 35 41 0.62381 7 Singlet-A 8.2118 150.98 0.1337 0.000 34 41 0.62996 34 43 -0.10113 35 41 0.20597 8 Singlet-A 8.2831 149.68 0.1622 0.000 33 41 0.65428 35 42 -0.17908 9 Singlet-A 8.7667 141.43 0.0014 0.000 40 42 0.68539 10 Singlet-A 8.8499 140.10 0.0112 0.000 37 41 -0.12714 37 42 0.16982 39 42 0.65023 11 Singlet-A 8.9557 138.44 0.0197 0.000 37 41 -0.14946 37 42 0.47624 38 42 -0.40918 39 42 -0.17839 40 42 0.11013 12 Singlet-A 8.9696 138.23 0.0057 0.000 37 42 0.36964 38 42 0.56230 39 42 -0.12434 13 Singlet-A 9.0570 136.89 0.0162 0.000 33 41 -0.16045 33 42 0.11068 34 42 -0.10371 35 42 -0.27371 36 41 0.14668 36 42 0.50188 40 43 0.16538 14 Singlet-A 9.0838 136.49 0.0420 0.000 32 41 -0.10112 33 41 0.14534 33 42 -0.18087 34 42 0.15042 35 42 0.39524 36 41 0.17575 36 42 0.34289 36 45 0.11387 40 43 -0.19038 15 Singlet-A 9.1003 136.24 0.0024 0.000 35 42 0.23685 40 43 0.62128 16 Singlet-A 9.1478 135.53 0.0036 0.000 33 42 0.42866 33 43 -0.10281 33 45 -0.10601 34 42 -0.15507 35 41 0.18942 35 42 0.21320 35 43 -0.20456 36 43 0.15641 39 43 -0.24441 17 Singlet-A 9.1824 135.02 0.0054 0.000 32 41 -0.11515 33 42 0.21467 34 43 0.10387 39 43 0.59205 18 Singlet-A 9.1967 134.81 0.0069 0.000 32 41 0.43287 34 42 -0.20583 35 42 0.16186 37 43 -0.11348 38 43 -0.39744 39 43 0.16600 19 Singlet-A 9.2857 133.52 0.0058 0.000 32 41 -0.10023 33 42 0.19046 34 42 0.46056 38 43 -0.43822 20 Singlet-A 9.2885 133.48 0.0113 0.000 32 41 0.38671 34 42 0.25312 34 43 0.28895 34 44 -0.13128 35 43 -0.10488 38 43 0.25187 40 43 0.10250 40 44 0.16173 PT2934.400S Thu May 4 16:25:39 2023 -19.12959 -19.12893 -19.12876 -19.12544 -19.12313 -19.11515 -19.11293 -19.11279 -1.02846 -1.02165 -1.01694 -1.01019 -1.00820 -1.00283 -0.99525 -0.99044 -0.54831 -0.54368 -0.53745 -0.53066 -0.52708 -0.52378 -0.52320 -0.51800 -0.44529 -0.42971 -0.40870 -0.40806 -0.39143 -0.38941 -0.38456 -0.36689 -0.33118 -0.32935 -0.32767 -0.32499 -0.32280 -0.31922 -0.31582 -0.31258 0.00665 0.03739 0.05061 0.06227 0.07503 0.08233 0.10323 0.10770 0.11320 0.12112 0.13722 0.13926 0.14423 0.15688 0.16316 0.16559 0.16716 0.17965 0.18019 0.18898 0.19746 0.20543 0.21556 0.22004 0.22486 0.23285 0.24041 0.24594 0.25221 0.25669 0.26225 0.26517 0.27377 0.27852 0.28155 0.28234 0.29051 0.29309 0.29825 0.31858 0.35190 0.37220 0.38034 0.42168 0.43857 0.45782 0.47405 0.51041 0.51251 0.51797 0.53172 0.53828 0.54875 0.55979 0.56806 0.57953 0.58620 0.60148 0.60899 0.63201 0.65151 0.65837 0.66724 0.68587 0.92045 0.92580 0.95371 0.96353 0.96969 0.97470 0.99951 1.01922 1.02430 1.03593 1.04268 1.04523 1.05368 1.05841 1.06894 1.07187 1.07653 1.08774 1.09111 1.09471 1.10126 1.12144 1.13181 1.13299 1.22798 1.24561 1.26251 1.27296 1.28572 1.29432 1.29971 1.32202 1.32926 1.33700 1.35178 1.35904 1.37709 1.38778 1.40665 1.42735 1.44342 1.44628 1.46729 1.49747 1.50809 1.52572 1.54274 1.55112 1.57900 1.59786 1.60440 1.60805 1.63364 1.68021 1.68739 1.71014 1.73297 1.74717 1.75103 1.75609 1.78600 1.79936 1.81741 1.84273 2.02009 2.02841 2.04592 2.05733 2.07058 2.14871 2.21712 2.23661 2.29991 2.32707 2.35474 2.36179 2.38447 2.38663 2.42798 2.45824 2.51761 2.53157 2.55418 2.59103 2.60460 2.67541 2.69611 2.70681 2.71808 2.72992 2.73132 2.75522 2.78219 2.80271 2.85080 2.85541 3.06582 3.07083 3.08043 3.09312 3.10130 3.11180 3.12486 3.12629 3.13520 3.14800 3.15360 3.16737 3.17627 3.18065 3.20445 3.21570 3.30057 3.31050 3.31243 3.32514 3.32780 3.33513 3.36512 3.38340 3.69060 3.69771 3.70531 3.71143 3.72680 3.73293 3.74976 3.77418 3.90077 3.91239 3.91892 3.92474 3.92635 3.93495 3.95180 3.95268 4.99228 5.00146 5.01030 5.01215 5.02016 5.03667 5.06144 5.07153 5.35394 5.37364 5.41226 5.41955 5.44789 5.45542 5.49646 5.51428 5.64020 5.65156 5.65531 5.66579 5.67482 5.68055 5.74764 5.79279 49.87140 49.88028 49.91069 49.91367 49.92831 49.93493 49.93878 49.98158 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.764298 0.374588 0.386153 0.379683 0.394420 -0.741150 0.387557 -0.726676 0.392427 0.361402 0.359468 -0.739265 0.347538 -0.710490 0.313717 -0.775810 0.358270 0.417138 -0.743501 0.410535 0.320519 -0.767919 0.355073 0.410621 -0.00000 -0.4896 -1.3698 0.6597 1.5972 -41.6321 -49.5958 -63.6268 3.2439 -3.4468 3.1046 9.9861 2.0225 -12.0086 3.2439 -3.4468 3.1046 -65.8247 -17.7672 13.0864 14.3919 -42.9386 -33.9223 10.2205 25.8912 15.4426 14.4760 -1132.4160 -576.4497 -491.4669 -41.3271 11.6486 23.9567 34.2225 -19.3134 33.2512 -231.1497 -251.0408 -183.4065 -52.9483 -25.2071 22.6366 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-056 LAMSABHI 04-May-2023 0 Electronic spectrum 8h2O-solo CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8457117 RMSD=9.943e-09 PG=C01 [X(H16O8)] 0 1.1564276363 0.6041943233 -1.5778506606 0 1.145753075 0.9521966866 -0.6598264519 0 0.2951107841 0.1495623939 -1.6695097724 0 -1.2779129337 -1.0842197952 -0.62793394 0 -2.1610058193 0.8507926498 -1.372455611 0 1.1360026079 1.3389199255 1.1385558029 0 0.178123777 1.4190065663 1.3191814304 0 -1.1374240841 -1.3692897286 1.1032513491 0 -0.1774208086 -1.4528057373 1.2747378064 0 1.3597263912 0.4252713651 1.4015410899 0 -1.3583447987 -0.4563151073 1.3745751762 0 -1.3179133645 -0.7194791874 -1.5455842955 0 -1.6170351666 -1.4355762656 -2.1186422284 0 -2.5670296009 1.6972687109 -1.0837759407 0 -2.0607391375 2.3854944477 -1.5328736814 0 -1.6469967532 1.3729550966 1.4829993879 0 -2.1633592066 1.845327266 2.1469955092 0 -2.0431310151 1.5931186612 0.6081052783 0 2.7128070119 -1.6007454382 -1.0276166972 0 2.2175772865 -0.7951243029 -1.3097028999 0 3.6444736297 -1.351630961 -1.0666783028 0 1.6373961116 -1.4187204151 1.4899773924 0 2.109695554 -1.9087204547 2.1736682918 0 2.1121524905 -1.5858268749 0.6428305227 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1564,.6042,-1.5779;1.1458,.9522,-.6598;.2951,.1496,-1.6695;-1.2779,-1.0842,-.6279;-2.161,.8508,-1.3725;1.136,1.3389,1.1386;.1781,1.419,1.3192;-1.1374,-1.3693,1.1033;-.1774,-1.4528,1.2747;1.3597,.4253,1.4015;-1.3583,-.4563,1.3746;-1.3179,-.7195,-1.5456;-1.617,-1.4356,-2.1186;-2.567,1.6973,-1.0838;-2.0607,2.3855,-1.5329;-1.647,1.373,1.483;-2.1634,1.8453,2.147;-2.0431,1.5931,.6081;2.7128,-1.6007,-1.0276;2.2176,-.7951,-1.3097;3.6445,-1.3516,-1.0667;1.6374,-1.4187,1.49;2.1097,-1.9087,2.1737;2.1122,-1.5858,.6428; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-solo CONF10 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 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 504 A 456 A 456 640 504 40 40 495.2564710353 24 24 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0224538974 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981829 0.000000 0.978242 1.545081 0.000000 3.111125 3.165780 2.254219 0.000000 3.332921 3.384195 2.571473 2.253539 0.000000 2.814090 1.839519 3.163369 3.849556 4.172974 0.000000 3.164458 2.251819 3.249223 3.489619 3.610998 0.978045 0.000000 4.042858 3.702788 3.470918 1.760115 3.479312 3.536116 3.090613 0.000000 3.761338 3.358179 3.385183 2.228699 4.030981 3.088261 2.894079 0.978769 0.000000 2.991675 2.138380 3.262020 3.654377 4.502408 0.976712 1.546117 3.089529 2.430242 0.000000 4.020644 3.520398 3.516739 2.100185 3.146263 3.082263 2.425002 0.977725 1.548400 2.857592 0.000000 2.806335 3.106239 1.836420 0.988290 1.790679 4.178914 3.875323 2.733342 3.129330 4.143158 2.932272 0.000000 3.484999 3.932252 2.524022 1.568651 2.465802 5.087866 4.815586 3.258070 3.686165 4.971474 3.637092 0.964709 0.000000 3.911912 3.810462 3.306104 3.099402 0.982198 4.333546 3.658893 4.028727 4.603888 4.818111 3.484585 2.759389 3.433388 0.000000 3.677664 3.619136 3.250860 3.670238 1.546317 4.295464 3.752442 4.679751 5.114892 4.914555 4.125833 3.192619 3.891090 0.965232 0.000000 4.221254 3.545165 3.899588 3.260364 2.947962 2.804440 1.833036 2.814921 3.191857 3.153589 1.855076 3.695794 4.567337 2.745902 3.208101 0.000000 5.141583 4.430142 4.846174 4.131161 3.657272 3.487003 2.519835 3.532097 3.947463 3.870968 2.557780 4.574730 5.409109 3.259257 3.720719 0.964705 0.000000 3.999194 3.491048 3.569140 3.046554 2.118387 3.233092 2.338785 3.137091 3.633583 3.684134 2.292725 3.242287 4.097524 1.774198 2.282972 0.985309 1.564048 0.000000 2.754421 3.018019 3.053008 4.043809 5.466535 3.977468 4.588135 4.406637 3.698126 3.440404 4.863592 4.158320 4.468238 6.225490 6.239562 5.844140 6.762439 5.957793 0.000000 1.776523 2.150413 2.172043 3.573071 4.678138 3.423145 3.996596 4.172295 3.584396 3.094530 4.484123 3.544158 3.970997 5.399586 5.335741 5.237813 6.173601 5.247412 0.986839 0.000000 3.205764 3.422975 3.719572 4.949131 6.216732 4.288887 5.038287 5.251233 4.483229 3.803887 5.638218 5.025361 5.366298 6.919455 6.836146 6.474866 7.367439 6.620068 0.965187 1.550740 0.000000 3.706087 3.237996 3.774069 3.618904 5.269921 2.824796 3.195519 2.802076 1.827854 1.866876 3.148651 4.293883 4.859397 5.831877 6.106217 4.310538 5.052863 4.836854 2.743706 2.926379 3.251054 0.000000 4.614906 4.140377 4.722210 4.472658 6.199097 3.544955 3.941432 3.461295 2.499367 2.570244 3.843870 5.195733 5.704061 6.744320 7.040686 5.035787 5.687933 5.653303 3.272127 3.658635 3.628462 0.964676 0.000000 3.262059 3.012044 3.414694 3.654996 5.315861 3.122940 3.636886 3.289168 2.378896 2.277346 3.722311 4.159936 4.642752 5.971150 6.157768 4.857106 5.684658 5.231948 1.775219 2.109197 2.307656 0.985381 1.564522 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6731,1.5667,-1.1488;-.5193,.6358,-1.4203;-.1361,1.6693,-.3376;.6189,.6645,1.5337;2.3449,1.3262,.2447;-.3702,-1.1764,-1.6993;.5024,-1.3674,-1.301;.314,-1.0531,1.7678;-.5711,-1.2138,1.3822;-1.0137,-1.4018,-1;.9411,-1.3615,1.084;.8534,1.5669,1.206;.7844,2.1651,1.9597;3.1015,1.0017,-.291;3.0019,1.4275,-1.1515;2.0739,-1.5433,-.3738;2.7369,-2.2292,-.5174;2.5493,-.6808,-.4016;-3.1139,1.1148,.0451;-2.2843,1.3615,-.4291;-3.8083,1.1514,-.6243;-2.149,-1.4162,.4819;-2.8164,-2.0766,.7032;-2.6236,-.5595,.373; 1.1964133 0.7150775 0.6325921 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 456 RedAO= T EigKep= 1.37D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 504 504 504 504 504 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.851990463359 -611.867123641162 -0.015133177803 -611.867189803529 -0.000066162368 -611.867201802984 -0.000011999454 -611.867208512099 -0.000006709115 -611.867208562059 -0.000000049961 -611.867208579674 -0.000000017615 -611.867208579931 -0.000000000257 -611.867208580 8 6.096820851546e+02 -2.437315664512e+03 7.205231924029e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415060442 LenY= 1414805922 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT908.200S Thu May 4 16:27:33 2023 -19.12927 -19.12865 -19.12845 -19.12529 -19.12287 -19.11511 -19.11286 -19.11257 -1.02752 -1.02070 -1.01608 -1.00911 -1.00716 -1.00172 -0.99424 -0.98929 -0.54725 -0.54262 -0.53640 -0.52954 -0.52590 -0.52275 -0.52211 -0.51689 -0.44538 -0.42972 -0.40866 -0.40825 -0.39165 -0.38958 -0.38464 -0.36714 -0.33150 -0.32956 -0.32795 -0.32528 -0.32300 -0.31948 -0.31601 -0.31283 0.00562 0.03580 0.04867 0.06043 0.07307 0.08108 0.10169 0.10646 0.11247 0.12021 0.13604 0.13840 0.14281 0.15515 0.16092 0.16398 0.16564 0.17736 0.17755 0.18706 0.19472 0.20289 0.21332 0.21672 0.21981 0.22682 0.23647 0.24227 0.24841 0.25296 0.25703 0.26272 0.26968 0.27499 0.27846 0.27988 0.28745 0.29019 0.29356 0.30735 0.34052 0.35493 0.36695 0.38483 0.42570 0.44416 0.45398 0.48157 0.49304 0.49753 0.50038 0.50732 0.52470 0.52604 0.52923 0.53312 0.54902 0.55285 0.56219 0.56259 0.58503 0.59201 0.59952 0.61721 0.62646 0.64400 0.65852 0.67584 0.67873 0.69721 0.69966 0.70505 0.71849 0.72780 0.73256 0.74422 0.75822 0.76627 0.77740 0.79545 0.81387 0.82841 0.84463 0.84621 0.85754 0.86493 0.87148 0.87833 0.89445 0.90173 0.90581 0.91987 0.92475 0.93003 0.93563 0.95188 0.95725 0.96473 0.97395 0.98059 0.98840 1.00317 1.00946 1.02060 1.02401 1.02891 1.03373 1.03720 1.04468 1.05929 1.07409 1.07843 1.08611 1.09420 1.09748 1.11008 1.12386 1.12504 1.13419 1.13980 1.15937 1.17350 1.18357 1.19237 1.20403 1.21445 1.23046 1.24088 1.25478 1.26234 1.28859 1.29069 1.29969 1.30766 1.33330 1.33831 1.34270 1.36713 1.37689 1.38775 1.39375 1.41051 1.42770 1.43600 1.45220 1.47291 1.48447 1.50865 1.52060 1.53779 1.55062 1.55339 1.56234 1.57103 1.57724 1.60493 1.62105 1.62991 1.65531 1.67689 1.69645 1.74181 1.75723 1.77001 1.80633 1.82262 1.85025 1.91263 1.92203 1.96123 1.99007 2.02655 2.05018 2.08729 2.10476 2.12001 2.20219 2.23617 2.24480 2.24846 2.30036 2.32331 2.33378 2.35960 2.70060 2.70872 2.71033 2.72590 2.72692 2.75070 2.75984 2.80212 2.81734 2.82317 2.84468 2.86575 2.89737 2.93690 2.99640 3.05441 3.10512 3.12831 3.14497 3.14867 3.18432 3.19063 3.20474 3.21447 3.21665 3.25765 3.26568 3.28524 3.30331 3.31491 3.32356 3.35528 3.36621 3.38491 3.38764 3.40774 3.41209 3.42381 3.42612 3.44041 3.44100 3.46025 3.47218 3.47880 3.48236 3.49030 3.50030 3.50736 3.51361 3.53158 3.55130 3.55942 3.56624 3.58842 3.60816 3.64346 3.79858 3.81817 3.82697 3.84215 3.86095 3.87486 3.96146 3.98323 4.00796 4.01518 4.03953 4.04478 4.05062 4.11947 4.13471 4.15252 4.17181 4.18230 4.19116 4.19621 4.21343 4.22402 4.23668 4.25940 4.30739 4.32706 4.33992 4.38793 4.38902 4.39488 4.40784 4.44055 4.63328 4.63920 4.64379 4.64932 4.65989 4.68088 4.76990 4.80213 4.83007 4.84101 4.85730 4.86425 4.88686 4.89531 4.91473 4.93555 5.02247 5.03126 5.03719 5.04351 5.05049 5.14174 5.14975 5.16504 5.16938 5.19124 5.20300 5.21205 5.23035 5.25447 5.25882 5.27981 5.28245 5.28884 5.29729 5.31062 5.32044 5.33341 5.34512 5.34771 5.35405 5.36221 5.37292 5.38085 5.39620 5.40188 5.40503 5.42024 5.43903 5.45320 5.45813 5.46529 5.48364 5.53041 5.54160 5.54702 5.55729 5.57094 5.58132 5.59259 5.59426 5.60455 5.61298 5.62579 5.65167 5.66574 5.68963 5.71748 5.72915 5.73804 5.76918 5.78385 5.79251 5.79913 5.83239 5.84259 5.87302 5.88967 5.93372 5.94277 6.92891 6.93622 6.95734 6.97273 6.98397 6.99585 7.00274 7.02604 7.02842 7.03751 7.04638 7.06258 7.09283 7.11126 7.12765 7.17231 14.36020 14.36372 14.36920 14.37282 14.37655 14.38319 14.38477 14.38893 14.39531 14.40083 14.40548 14.41054 14.41505 14.44056 14.44154 14.45708 14.45790 14.46577 14.47689 14.48124 14.48797 14.49290 14.49407 14.52627 14.66988 14.67518 14.68053 14.68784 14.68829 14.70500 14.71100 14.71185 15.05861 15.06238 15.06754 15.06957 15.07180 15.08020 15.08467 15.09221 50.01047 50.01801 50.02609 50.03921 50.04507 50.05622 50.08722 50.09411 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.831473 0.409768 0.399449 0.440310 0.449905 -0.790852 0.402174 -0.819120 0.419753 0.383909 0.395102 -0.734596 0.313170 -0.761740 0.289163 -0.750258 0.313356 0.463597 -0.798773 0.493615 0.292352 -0.729531 0.304387 0.446332 -0.00000 -0.4327 -1.2976 0.6962 1.5348 -41.1481 -49.2406 -62.6008 3.0902 -3.4123 3.0583 9.8484 1.7558 -11.6043 3.0902 -3.4123 3.0583 -63.0237 -17.0583 12.5817 13.9730 -41.9284 -32.5038 9.7375 25.2534 15.1561 14.1414 -1118.4302 -574.1302 -482.2294 -40.5413 9.7792 22.8938 33.5591 -17.9472 32.3129 -230.9537 -250.1278 -180.8580 -51.0925 -24.8952 22.0047 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-056 LAMSABHI 04-May-2023 0 Single Point 8h2O-solo CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8672086 RMSD=8.287e-09 Dipole=0.0127311,-0.3019087,0.5227769 Quadrupole=1.4029088,-2.6864614,1.2835526,-7.9790578,3.4244459,0.9753705 PG=C01 [X(H16O8)] 0 1.1564276363 0.6041943233 -1.5778506606 0 1.145753075 0.9521966866 -0.6598264519 0 0.2951107841 0.1495623939 -1.6695097724 0 -1.2779129337 -1.0842197952 -0.62793394 0 -2.1610058193 0.8507926498 -1.372455611 0 1.1360026079 1.3389199255 1.1385558029 0 0.178123777 1.4190065663 1.3191814304 0 -1.1374240841 -1.3692897286 1.1032513491 0 -0.1774208086 -1.4528057373 1.2747378064 0 1.3597263912 0.4252713651 1.4015410899 0 -1.3583447987 -0.4563151073 1.3745751762 0 -1.3179133645 -0.7194791874 -1.5455842955 0 -1.6170351666 -1.4355762656 -2.1186422284 0 -2.5670296009 1.6972687109 -1.0837759407 0 -2.0607391375 2.3854944477 -1.5328736814 0 -1.6469967532 1.3729550966 1.4829993879 0 -2.1633592066 1.845327266 2.1469955092 0 -2.0431310151 1.5931186612 0.6081052783 0 2.7128070119 -1.6007454382 -1.0276166972 0 2.2175772865 -0.7951243029 -1.3097028999 0 3.6444736297 -1.351630961 -1.0666783028 0 1.6373961116 -1.4187204151 1.4899773924 0 2.109695554 -1.9087204547 2.1736682918 0 2.1121524905 -1.5858268749 0.6428305227