Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF161 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.351,.3637,-2.0386;-.9192,1.1576,-2.3709;-.6171,-.1753,-1.6717;1.1667,1.7974,.5074;-1.1284,-1.3275,1.4165;-1.6133,-.5159,1.1684;-2.202,1.0266,.429;-1.9863,.8394,-.5164;-1.6931,-2.0444,1.1112;-3.1294,1.2818,.454;1.8525,1.3947,-.0719;2.5783,1.1832,.5238;2.6048,-2.9544,-.6976;1.9206,-2.2591,-.6975;2.4901,-3.3942,-1.5433;.6557,-.9663,-.6852;1.1256,-.1314,-.4508;.0889,-1.1609,.0917;-.1139,2.4169,1.527;.0387,1.9359,2.3469;-.911,1.9941,1.1456; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071477/Gau-2891.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071477/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-solo/ CONF161 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 3 4 4 5 5 5 6 7 7 7 11 11 13 13 14 16 16 19 19 2 3 8 16 11 19 6 9 18 7 8 10 21 12 17 14 15 16 17 18 20 21 0.9629 0.9817 1.7167 1.7941 0.984 1.7502 0.9775 0.9623 1.8069 1.809 0.9877 0.9622 1.7653 0.9624 1.7323 0.9755 0.9601 1.8087 0.9863 0.9812 0.9628 0.9795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 6 6 6 8 8 10 4 4 12 14 3 3 3 14 14 17 4 4 20 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 16 16 16 16 16 16 19 19 19 3 8 8 9 18 18 8 10 21 10 21 21 12 17 17 15 14 17 18 17 18 18 20 21 21 104.2674 104.087 95.5849 104.2905 94.1015 103.3797 99.1262 121.9515 93.6359 106.5921 109.4347 123.2998 104.5449 101.352 104.9607 104.0489 143.8573 95.4771 96.4849 105.8724 105.5213 104.7678 101.7295 102.4665 104.1784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 11 5 1 13 11 5 7 1 11 5 1 13 11 5 7 3 4 6 8 14 17 18 21 3 4 6 8 14 17 18 21 16 19 7 7 16 16 16 19 16 19 7 7 16 16 16 19 6 1 3 4 12 1 4 13 6 1 3 4 12 1 4 13 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.2815 167.8411 172.2278 179.6995 176.1474 176.5308 171.876 187.2635 177.3937 185.6027 187.5777 180.3471 180.9731 188.4269 181.3569 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 2 2 2 3 3 3 2 2 2 8 8 8 9 9 9 18 18 18 6 6 6 9 9 9 6 6 8 8 10 10 4 4 4 12 12 12 12 12 17 17 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 13 13 13 7 7 7 7 7 7 16 16 16 16 16 16 7 7 7 7 7 7 16 16 16 16 16 16 19 19 19 19 19 19 16 16 16 16 16 16 19 19 19 19 16 16 16 6 10 21 6 10 21 14 17 18 14 17 18 8 10 21 8 10 21 3 14 17 3 14 17 4 20 4 20 4 20 3 14 18 3 14 18 20 21 20 21 3 17 18 -134.9971 97.8985 -40.1868 -29.7743 -156.8787 65.036 -97.7728 29.5935 134.6238 158.1691 -74.4645 30.5658 -68.7697 46.4065 -178.5318 33.8574 149.0336 -75.9047 -30.8813 178.3189 65.0034 74.0914 -76.7085 169.9761 72.0535 -31.9094 -27.9648 -131.9277 -155.8176 100.2196 68.4338 -141.1416 -29.0628 177.1035 -32.4719 79.6069 -31.2927 -138.4571 76.9897 -30.1747 -5.087 -128.9962 120.339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 376.9978191255 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.26D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 33 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00061 0.00123 0.00204 0.00236 0.00276 0.00432 0.00494 0.00718 0.00845 0.00875 0.01156 0.01297 0.01506 0.01653 0.01801 0.01906 0.03145 0.03404 0.03694 0.03952 0.04193 0.04267 0.04701 0.04934 0.05130 0.05319 0.05653 0.05744 0.05770 0.06172 0.06332 0.06557 0.06821 0.07399 0.07569 0.07746 0.08410 0.08692 0.09399 0.10866 0.11484 0.16867 0.46489 0.47687 0.48221 0.48682 0.49426 0.50794 0.51074 0.52325 0.54834 0.54892 0.54969 0.55109 0.55266 0.58370 -2.24314725e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.82391 1.86107 3.34023 3.39284 1.86150 3.35927 1.85288 1.82379 3.44542 3.43078 1.86427 1.82358 3.37447 1.82380 3.35461 1.85642 1.82214 3.37245 1.86151 1.85621 1.82406 1.85591 1.83430 1.92839 1.66504 1.83427 1.65626 1.92051 1.76153 2.15713 1.60392 1.86260 1.90176 2.13444 1.83601 1.76610 1.92914 1.82950 2.30244 1.71784 1.70240 1.91179 1.94370 1.82873 1.88070 1.83735 1.83220 2.96802 3.05301 2.93727 2.98829 3.12413 3.04545 3.04820 3.04308 3.18259 3.13900 3.28433 3.31804 3.16960 3.19005 3.28210 3.10774 -2.42803 1.59307 -0.80643 -0.56726 -2.82935 1.05434 -1.59055 0.64506 2.48771 2.75139 -1.29618 0.54647 -1.36828 0.70128 3.01145 0.55156 2.62112 -1.35190 -0.45805 -2.91347 1.27236 1.40731 -1.04811 3.13772 1.17647 -0.78818 -0.59992 -2.56458 -2.78517 1.53337 1.16223 -2.67376 -0.56569 3.09725 -0.73875 1.36932 -0.45223 -2.39445 1.55493 -0.38730 0.14533 -1.98507 2.28969 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 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 0.00000 -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 0.00000 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 0.00001 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 -0.00001 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 -0.00001 -0.00009 0.00004 -0.00001 0.00003 -0.00003 -0.00000 0.00013 0.00047 0.00000 -0.00000 0.00005 -0.00000 -0.00007 -0.00002 0.00000 0.00026 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00019 -0.00009 -0.00001 -0.00006 0.00018 -0.00013 0.00014 -0.00012 -0.00002 0.00009 0.00002 -0.00000 0.00004 0.00009 -0.00004 0.00014 -0.00005 0.00021 -0.00018 -0.00011 -0.00001 0.00022 -0.00010 -0.00000 -0.00006 -0.00008 -0.00002 0.00011 0.00000 0.00010 -0.00006 0.00004 0.00001 0.00006 -0.00007 -0.00027 -0.00024 0.00001 0.00013 0.00002 -0.00000 -0.00013 -0.00011 0.00003 -0.00010 -0.00007 0.00039 0.00017 0.00018 0.00024 0.00001 0.00002 -0.00020 -0.00030 -0.00027 -0.00003 -0.00013 -0.00010 -0.00004 -0.00032 -0.00006 -0.00006 -0.00034 -0.00008 0.00009 -0.00012 0.00025 0.00004 0.00017 -0.00004 0.00016 0.00019 -0.00007 0.00020 0.00024 -0.00002 -0.00014 -0.00019 -0.00001 -0.00005 -0.00182 -0.00157 -0.00142 0.00000 0.00001 0.00012 -0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00002 -0.00025 -0.00001 0.00000 0.00002 0.00000 -0.00006 0.00001 -0.00000 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00004 -0.00003 0.00006 0.00005 0.00004 0.00004 -0.00012 0.00000 0.00001 0.00003 -0.00000 -0.00000 0.00005 0.00002 0.00000 0.00002 -0.00012 0.00001 0.00007 -0.00001 -0.00004 -0.00010 0.00000 0.00006 0.00008 0.00004 -0.00003 -0.00007 0.00003 -0.00008 0.00010 -0.00002 0.00004 -0.00005 0.00014 0.00013 0.00005 -0.00004 0.00003 0.00004 0.00000 -0.00010 0.00002 -0.00001 -0.00012 0.00011 0.00015 0.00013 0.00005 0.00009 0.00007 -0.00014 -0.00008 -0.00014 -0.00005 0.00001 -0.00005 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00000 0.00006 -0.00001 0.00005 -0.00005 0.00001 -0.00004 0.00001 0.00007 -0.00004 0.00001 0.00007 -0.00013 -0.00008 -0.00006 -0.00001 0.00009 0.00001 -0.00000 0.00000 -0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00011 0.00022 -0.00001 0.00000 0.00007 0.00000 -0.00013 -0.00001 0.00000 0.00018 0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00022 -0.00004 -0.00004 -0.00000 0.00023 -0.00009 0.00018 -0.00024 -0.00002 0.00010 0.00005 -0.00001 0.00004 0.00014 -0.00002 0.00014 -0.00003 0.00010 -0.00017 -0.00003 -0.00002 0.00018 -0.00019 -0.00000 -0.00001 -0.00000 0.00002 0.00009 -0.00006 0.00013 -0.00014 0.00014 -0.00001 0.00010 -0.00012 -0.00013 -0.00011 0.00006 0.00009 0.00004 0.00004 -0.00012 -0.00021 0.00005 -0.00011 -0.00020 0.00051 0.00032 0.00031 0.00029 0.00010 0.00009 -0.00034 -0.00038 -0.00041 -0.00008 -0.00012 -0.00016 -0.00006 -0.00033 -0.00009 -0.00008 -0.00035 -0.00011 0.00008 -0.00006 0.00024 0.00009 0.00012 -0.00002 0.00012 0.00020 0.00000 0.00016 0.00024 0.00005 -0.00027 -0.00027 -0.00007 -0.00007 -0.00173 -0.00156 -0.00142 1.82391 1.86107 3.34026 3.39286 1.86151 3.35926 1.85287 1.82380 3.44553 3.43099 1.86426 1.82358 3.37454 1.82380 3.35448 1.85641 1.82214 3.37263 1.86152 1.85620 1.82407 1.85591 1.83428 1.92861 1.66500 1.83423 1.65626 1.92074 1.76144 2.15731 1.60368 1.86258 1.90187 2.13449 1.83600 1.76614 1.92929 1.82948 2.30258 1.71782 1.70250 1.91162 1.94366 1.82871 1.88087 1.83715 1.83220 2.96801 3.05301 2.93729 2.98838 3.12407 3.04559 3.04806 3.04322 3.18258 3.13910 3.28421 3.31791 3.16949 3.19011 3.28220 3.10778 -2.42800 1.59294 -0.80664 -0.56721 -2.82946 1.05415 -1.59004 0.64538 2.48802 2.75169 -1.29608 0.54657 -1.36862 0.70090 3.01104 0.55148 2.62100 -1.35205 -0.45811 -2.91380 1.27227 1.40723 -1.04846 3.13761 1.17655 -0.78825 -0.59969 -2.56449 -2.78505 1.53334 1.16235 -2.67356 -0.56569 3.09741 -0.73850 1.36937 -0.45250 -2.39472 1.55485 -0.38737 0.14360 -1.98663 2.28828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.001058 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.028017e-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 1 1 1 3 4 4 5 5 5 6 7 7 7 11 11 13 13 14 16 16 19 19 2 3 8 16 11 19 6 9 18 7 8 10 21 12 17 14 15 16 17 18 20 21 0.9652 0.9848 1.7676 1.7954 0.9851 1.7776 0.9805 0.9651 1.8232 1.8155 0.9865 0.965 1.7857 0.9651 1.7752 0.9824 0.9642 1.7846 0.9851 0.9823 0.9653 0.9821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 6 6 6 8 8 10 4 4 12 14 3 3 3 14 14 17 4 4 20 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 16 16 16 16 16 16 19 19 19 3 8 8 9 18 18 8 10 21 10 21 21 12 17 17 15 14 17 18 17 18 18 20 21 21 105.0975 110.4884 95.3997 105.0959 94.8966 110.037 100.9283 123.5944 91.8978 106.7193 108.9631 122.2944 105.1958 101.1901 110.5318 104.8227 131.92 98.4251 97.5404 109.5375 111.3656 104.7784 107.7559 105.2722 104.9773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 11 5 1 13 11 5 7 1 11 5 1 13 11 5 3 4 6 8 14 17 18 21 3 4 6 8 14 17 18 16 19 7 7 16 16 16 19 16 19 7 7 16 16 16 6 1 3 4 12 1 4 13 6 1 3 4 12 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.0551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.9247 168.293 171.2164 178.9994 174.4917 174.6492 174.3558 182.3491 179.8516 188.178 190.1099 181.6046 182.7764 188.0507 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 2 2 2 3 3 3 2 2 2 8 8 8 9 9 9 18 18 18 6 6 6 9 9 9 6 6 8 8 10 10 4 4 4 12 12 12 12 12 17 17 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 13 13 7 7 7 7 7 7 16 16 16 16 16 16 7 7 7 7 7 7 16 16 16 16 16 16 19 19 19 19 19 19 16 16 16 16 16 16 19 19 19 19 16 16 6 10 21 6 10 21 14 17 18 14 17 18 8 10 21 8 10 21 3 14 17 3 14 17 4 20 4 20 4 20 3 14 18 3 14 18 20 21 20 21 3 17 -139.116 91.276 -46.205 -32.5016 -162.1097 60.4094 -91.1319 36.9593 142.5353 157.6433 -74.2655 31.3105 -78.3965 40.1806 172.5432 31.6022 150.1793 -77.4581 -26.2442 -166.9294 72.9007 80.6329 -60.0522 179.7779 67.4067 -45.1596 -34.3731 -146.9394 -159.5784 87.8554 66.5911 -153.1953 -32.4118 177.4592 -42.3272 78.4564 -25.9106 -137.1921 89.0907 -22.1908 8.3268 -113.7362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0170924145 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.351,.3637,-2.0386;-.9192,1.1576,-2.3709;-.6171,-.1753,-1.6717;1.1667,1.7974,.5074;-1.1284,-1.3275,1.4165;-1.6133,-.5159,1.1684;-2.202,1.0266,.429;-1.9863,.8394,-.5164;-1.6931,-2.0444,1.1112;-3.1294,1.2818,.454;1.8525,1.3947,-.0719;2.5782,1.1832,.5238;2.6048,-2.9544,-.6976;1.9206,-2.2591,-.6975;2.4901,-3.3942,-1.5433;.6557,-.9663,-.6852;1.1256,-.1314,-.4508;.0889,-1.1609,.0917;-.1139,2.4169,1.527;.0387,1.9359,2.3469;-.911,1.9941,1.1456; 0.000000 0.962890 0.000000 0.981682 1.535177 0.000000 3.857045 3.611775 3.438305 0.000000 3.853302 4.534773 3.335556 3.982380 0.000000 3.335796 3.976036 3.028903 3.676527 0.977483 0.000000 2.693160 3.082573 2.892956 3.456662 2.769417 1.808996 0.000000 1.716713 2.163082 2.058842 3.450724 3.027889 2.194239 0.987654 0.000000 3.979606 4.793387 3.520737 4.827285 0.962297 1.531618 3.186695 3.324370 0.000000 3.196701 3.588914 3.599021 4.327300 3.426248 2.457773 0.962220 1.563355 3.682128 0.000000 3.897896 3.608877 3.335149 0.983975 4.302554 4.147395 4.101928 3.904191 5.079253 5.010929 0.000000 4.761965 4.540013 4.107990 1.539505 4.565068 4.568541 4.783757 4.694183 5.385802 5.708964 0.962403 0.000000 5.334459 5.668113 4.365005 5.108864 4.588311 5.217320 6.342152 5.958552 4.750981 7.221678 4.457851 4.314192 0.000000 4.402351 4.747475 3.425085 4.298349 3.825317 4.359886 5.390777 4.989733 4.046772 6.274251 3.707614 3.711253 0.975514 0.000000 5.396381 5.746939 4.475801 5.736716 5.111261 5.698747 6.741602 6.246302 5.134958 7.578446 5.050250 5.023225 0.960098 1.525821 0.000000 2.761777 3.135740 1.794122 3.053181 2.780433 2.964320 3.657834 3.204602 3.147441 4.547412 2.717174 3.127007 2.784180 1.808683 3.161622 0.000000 2.983271 3.087007 2.128277 2.154116 3.161950 3.204853 3.631514 3.260488 3.747589 4.573934 1.732330 2.188147 3.196636 2.284740 3.701533 0.986344 0.000000 2.989289 3.529315 2.139919 3.175947 1.806853 2.114908 3.185470 2.945788 2.235046 4.056551 3.109449 3.446541 3.188927 2.276809 3.664200 0.981193 1.558525 0.000000 4.296435 4.174601 4.147703 1.750194 3.880939 3.313258 2.738303 3.188964 4.750699 3.396019 2.732811 3.126704 6.418000 5.563463 7.069352 4.114852 3.455636 3.860293 0.000000 4.861695 4.876556 4.586484 2.162238 3.588512 3.182633 3.086393 3.674451 4.513137 3.748092 3.071414 3.215544 6.306229 5.514312 7.039349 4.242311 3.644427 3.831300 0.962793 0.000000 3.604347 3.614622 3.567837 2.182384 3.339719 2.606476 1.765284 2.291706 4.113625 2.430476 3.078768 3.635815 6.343960 5.431804 6.916010 3.817136 3.348702 3.473433 0.979524 1.532461 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.607,-1.3092,2.0053;.8202,-.5825,2.5999;-.1564,-.9791,1.4838;.7014,2.0744,.1561;.1385,-1.3374,-1.8193;.9715,-1.2861,-1.3104;2.2725,-.995,-.0876;1.7532,-1.1606,.736;-.0999,-2.2693,-1.7915;3.0558,-1.5514,-.0352;-.1788,2.2279,.5682;-.6403,2.7996,-.0534;-3.9729,.0764,-.353;-3.0324,-.037,-.1201;-4.4384,-.4704,.2843;-1.2853,-.2395,.3016;-.9192,.6731,.3801;-.8624,-.6103,-.5024;2.2328,1.6944,-.6013;2.0002,1.7173,-1.5353;2.336,.7408,-.4029; 1.3430261 0.7743569 0.6920943 -19.13003 -19.12617 -19.12467 -19.12467 -19.12292 -19.11527 -19.11285 -1.03163 -1.01973 -1.01654 -1.01475 -1.00411 -1.00266 -0.99202 -0.54702 -0.53403 -0.53178 -0.52967 -0.52882 -0.52638 -0.52137 -0.43234 -0.42600 -0.40825 -0.40510 -0.40148 -0.38665 -0.37761 -0.33069 -0.32731 -0.32523 -0.32443 -0.31975 -0.31580 -0.31543 0.00582 0.04345 0.05052 0.05518 0.07460 0.08635 0.11173 0.11440 0.11859 0.12438 0.13890 0.14692 0.15298 0.15460 0.16836 0.17013 0.17270 0.18610 0.18786 0.19507 0.19875 0.21439 0.22052 0.22254 0.23597 0.23919 0.24923 0.26268 0.26546 0.26961 0.27282 0.28071 0.28366 0.29160 0.30192 0.34563 0.34813 0.38519 0.40642 0.43626 0.44729 0.47399 0.50100 0.51323 0.52572 0.52800 0.54400 0.55610 0.56748 0.58433 0.60777 0.62179 0.63024 0.63546 0.66059 0.68329 0.91485 0.94177 0.94624 0.95535 0.97015 0.98619 1.00090 1.00608 1.01665 1.02850 1.03411 1.04880 1.05489 1.06950 1.07353 1.07849 1.08543 1.09674 1.10430 1.11782 1.17525 1.21866 1.23385 1.24690 1.26891 1.28028 1.30312 1.31084 1.31669 1.33428 1.33996 1.35994 1.37381 1.37955 1.40408 1.41490 1.42463 1.43827 1.47028 1.49441 1.49591 1.51116 1.53573 1.57331 1.60009 1.61598 1.63614 1.66047 1.66538 1.69225 1.72756 1.74314 1.76433 1.78848 1.80433 1.82632 2.02029 2.02373 2.03496 2.03946 2.05116 2.06970 2.24680 2.28329 2.30487 2.34186 2.35782 2.41040 2.41928 2.46485 2.55921 2.56904 2.61469 2.62798 2.64836 2.65494 2.69724 2.71100 2.72378 2.75593 2.76489 2.79112 2.82029 2.84783 3.06951 3.07424 3.07941 3.09138 3.09776 3.11103 3.12435 3.13406 3.14218 3.15144 3.16248 3.18415 3.18764 3.21942 3.30106 3.30822 3.32188 3.32695 3.33305 3.34513 3.36757 3.67996 3.69315 3.70661 3.71270 3.71725 3.75701 3.77616 3.90169 3.90380 3.91494 3.92629 3.92774 3.93779 3.95736 4.94484 5.00157 5.01085 5.02029 5.03404 5.03521 5.20693 5.32873 5.37791 5.38967 5.41320 5.43033 5.47110 5.48312 5.64082 5.65981 5.66706 5.68311 5.68765 5.69632 5.75168 49.87583 49.88846 49.89581 49.89711 49.91836 49.94114 49.97707 1-A. 5.3645 -2.7662 -0.1320 6.0371 -56.7776 -43.5160 -49.8976 -3.6420 -7.3798 -1.2284 -6.7139 6.5478 0.1661 -3.6420 -7.3798 -1.2284 67.4417 -13.5227 14.0309 -7.0110 -56.9402 34.6479 16.0757 11.7349 -36.0743 -0.2802 -1304.4964 -500.5202 -387.6264 9.5907 -156.3741 -51.1571 10.1451 -3.3335 -0.0017 -290.4430 -265.1020 -170.5573 -9.6865 -6.0292 18.6619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2788,.2448,-2.0677;-.8837,.9824,-2.5487;-.5218,-.216,-1.6379;1.2266,1.7977,.6227;-1.1118,-1.2587,1.5242;-1.6395,-.4975,1.2026;-2.2456,1.0022,.3782;-2.0078,.8092,-.5596;-1.6793,-2.0291,1.3984;-3.1712,1.2751,.3793;1.9508,1.3783,.1031;2.6703,1.2466,.7327;2.4853,-3.0669,-.9904;1.8495,-2.3291,-.8624;2.4336,-3.2768,-1.9301;.7088,-.9857,-.5812;1.2095,-.1757,-.3291;.1237,-1.1678,.1865;-.1814,2.4904,1.458;-.1237,2.2409,2.3887;-.9566,1.9974,1.1107; 0.000000 0.965171 0.000000 0.984837 1.548101 0.000000 3.990773 3.895635 3.496018 0.000000 3.897422 4.654383 3.381484 3.952450 0.000000 3.372776 4.102877 3.065451 3.717358 0.980501 0.000000 2.736901 3.228295 2.918908 3.570550 2.776775 1.815489 0.000000 1.767572 2.291317 2.102817 3.582760 3.069404 2.224482 0.986527 0.000000 4.164691 5.028114 3.721086 4.867224 0.965110 1.544577 3.248117 3.463761 0.000000 3.260479 3.727158 3.648543 4.435419 3.460089 2.483134 0.964997 1.565951 3.765940 0.000000 4.053045 3.901724 3.418598 0.985064 4.283992 4.197391 4.222222 4.053840 5.144480 5.130502 0.000000 4.943787 4.844460 4.236620 1.549252 4.605156 4.673107 4.934792 4.873024 5.485686 5.852307 0.965112 0.000000 5.127941 5.493225 4.194028 5.277368 4.746770 5.331528 6.388424 5.949581 4.911924 7.261220 4.608837 4.648651 0.000000 4.226489 4.613020 3.269514 4.429840 3.951020 4.448809 5.422729 4.981854 4.201570 6.303910 3.832372 4.000467 0.982373 0.000000 5.118817 5.434016 4.264836 5.807270 5.345538 5.841976 6.747824 6.188685 5.436115 7.580734 5.102689 5.254362 0.964234 1.542551 0.000000 2.770181 3.206332 1.795416 3.076469 2.796747 2.989127 3.687898 3.256054 3.272680 4.592199 2.756701 3.249204 2.766740 1.784624 3.169193 0.000000 3.064441 3.263363 2.170746 2.190965 3.161585 3.250588 3.718229 3.372529 3.842404 4.668731 1.775181 2.298799 3.228654 2.308909 3.698502 0.985070 0.000000 3.007245 3.622105 2.156666 3.193799 1.823236 2.142606 3.218570 3.001402 2.336968 4.106274 3.134905 3.551460 3.250974 2.329591 3.776725 0.982263 1.558472 0.000000 4.321715 4.338325 4.126136 1.777648 3.863333 3.334490 2.764369 3.198878 4.761596 3.402844 2.760224 3.194609 6.632456 5.721521 7.181807 4.127223 3.498016 3.884819 0.000000 5.017741 5.151638 4.733742 2.266784 3.737742 3.347180 3.174783 3.780490 4.651181 3.775951 3.204901 3.396679 6.811595 5.945370 7.459020 4.463656 3.873415 4.065687 0.965254 0.000000 3.643840 3.798286 3.555708 2.245951 3.285895 2.588324 1.785692 2.303660 4.100946 2.441558 3.138713 3.723066 6.473676 5.521366 6.968323 3.812476 3.389266 3.469801 0.982107 1.544744 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.3145,-1.4248,1.9536;.4649,-.8331,2.7011;-.3413,-.9588,1.3855;.8047,2.1153,.1776;.2552,-1.1793,-1.9357;1.0281,-1.2712,-1.3393;2.2294,-1.1548,.0169;1.6465,-1.3117,.7971;-.0088,-2.0834,-2.146;2.986,-1.7461,.1122;-.1034,2.3323,.4918;-.4318,2.9986,-.1244;-4.0323,.0649,-.3229;-3.0685,-.0099,-.148;-4.4543,-.3331,.4474;-1.3086,-.12,.1269;-.9351,.7849,.237;-.8462,-.4881,-.6577;2.4244,1.5816,-.324;2.5031,1.7328,-1.2741;2.4181,.6048,-.2221; 1.3265421 0.7562285 0.6695848 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.39D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 2.11054938e+00 -1.08830891e+00 -5.19194991e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.002214990 -0.000586070 -0.001234285 0.000730374 0.002403026 -0.002065498 0.002277960 -0.001706890 0.001168413 -0.001475043 0.001166403 0.000885588 0.002364218 -0.000382832 0.001629340 -0.001415220 0.003030474 -0.000683475 0.001221728 -0.000301263 0.001685115 -0.000366785 -0.000001979 -0.000970241 -0.001641627 -0.003103012 -0.000133267 -0.002686661 0.000893292 0.000488968 0.000435737 0.000223180 -0.002295074 0.003043833 -0.000361593 0.001295022 0.003394209 -0.001550440 0.002911653 -0.003859354 0.004326520 0.000473521 0.000286709 -0.002758455 -0.003737004 0.000744900 -0.001678559 -0.001059161 0.000336300 0.000201332 -0.000316153 -0.000616718 -0.000122859 0.000678690 0.001370940 0.002401880 -0.000630037 0.000629261 -0.000536670 0.003038343 -0.002559768 -0.001555487 -0.001130458 0.004326520 0.001806367 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.357258995731 -535.357259519234 -0.000000523503 -535.357259519578 -0.000000000345 -535.357259525554 -0.000000005976 -535.357259525780 -0.000000000226 -535.357259525787 -0.000000000007 -535.357259526 6 5.335046119343e+02 -2.011805287620e+03 5.699530660814e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6674.700S Mon Apr 24 18:39:37 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.691527 0.309711 0.382275 0.437597 -0.724746 0.405310 -0.767558 0.419098 0.317789 0.348569 -0.762389 0.319154 -0.740772 0.428891 0.308354 -0.870595 0.452756 0.421242 -0.694726 0.298387 0.403183 0.00000 -19.13213 -19.12499 -19.12497 -19.12470 -19.12318 -19.11825 -19.11248 -1.02918 -1.01699 -1.01585 -1.01206 -1.00205 -1.00179 -0.99215 -0.54805 -0.53464 -0.53254 -0.52936 -0.52794 -0.52516 -0.52123 -0.43090 -0.42660 -0.40592 -0.40387 -0.39795 -0.38447 -0.37447 -0.33203 -0.32697 -0.32529 -0.32454 -0.31962 -0.31756 -0.31432 0.00567 0.04272 0.04958 0.05605 0.07301 0.08509 0.11235 0.11470 0.11831 0.12343 0.13711 0.14528 0.15082 0.15363 0.16535 0.16848 0.17049 0.18417 0.18917 0.19532 0.19644 0.20961 0.21225 0.21903 0.23217 0.23882 0.24772 0.26383 0.26644 0.26742 0.27330 0.27820 0.28054 0.29119 0.29745 0.33758 0.35228 0.37213 0.39075 0.42154 0.45274 0.47399 0.49392 0.51655 0.52022 0.53301 0.53794 0.55301 0.57079 0.57771 0.60347 0.61905 0.62519 0.63048 0.64896 0.68000 0.92602 0.94308 0.94748 0.95809 0.97720 0.99386 1.00182 1.00635 1.01965 1.02841 1.03155 1.05081 1.05495 1.06019 1.07168 1.07380 1.08081 1.09640 1.10931 1.11579 1.17533 1.22922 1.24104 1.24749 1.26637 1.27277 1.28950 1.30501 1.31511 1.32226 1.32866 1.34092 1.35731 1.38729 1.39346 1.40632 1.41169 1.42330 1.45737 1.48183 1.49930 1.50486 1.53521 1.57702 1.58518 1.61723 1.62491 1.64657 1.66409 1.68583 1.71139 1.73495 1.76377 1.78549 1.80883 1.83291 2.02133 2.02324 2.03176 2.03598 2.04234 2.06235 2.23121 2.25679 2.27921 2.31735 2.33442 2.37834 2.40419 2.46563 2.54688 2.54950 2.58465 2.59742 2.60428 2.61192 2.68679 2.69858 2.70859 2.74231 2.75373 2.76250 2.78968 2.83273 3.06757 3.07751 3.07808 3.08785 3.09392 3.10448 3.12386 3.12852 3.14174 3.14555 3.16094 3.16752 3.18114 3.20692 3.29274 3.30598 3.31251 3.32099 3.32192 3.33289 3.35789 3.67903 3.68999 3.70654 3.70781 3.71130 3.74261 3.76779 3.89282 3.89615 3.90617 3.91738 3.92612 3.92721 3.94675 4.94315 4.99393 5.00440 5.01331 5.02393 5.02872 5.18330 5.31973 5.35849 5.38036 5.40310 5.41632 5.46542 5.48457 5.63456 5.64721 5.65564 5.66470 5.68006 5.69435 5.73149 49.87524 49.88090 49.88536 49.88667 49.90953 49.93300 49.96070 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.710759 0.315120 0.386513 0.429847 -0.727320 0.398417 -0.741017 0.401669 0.323279 0.350489 -0.756723 0.322051 -0.746003 0.429288 0.309033 -0.846028 0.444697 0.418189 -0.710422 0.305390 0.404289 -0.00000 2.40395765e+00 -9.49239126e-01 -9.35957591e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1103 -2.4127 -0.0238 6.5694 -57.5226 -41.6089 -46.1491 -4.2782 -10.3124 -1.9532 -9.0957 6.8180 2.2778 -4.2782 -10.3124 -1.9532 81.4009 0.1578 19.5689 6.0435 -46.9953 33.4325 12.7226 0.7599 -41.1764 -8.4806 -1405.5805 -492.9807 -349.2178 -9.3131 -214.6848 -48.1599 3.4882 1.7752 7.5749 -287.4333 -259.5728 -157.7876 -33.5668 -11.4102 14.5664 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -535.3572595 5.291E-9 7.543E-6 3.9672993,-9.642776,5.6754767,5.6664308,-1.1909862,2.0401429 C01 [X(H14O7)] -2.2030458 1.2438861 0.5286694 0.000000278 0.000004295 -0.000004099 0.000013898 0.000001006 -0.000005859 0.000008795 -0.000002754 0.000001357 0.000000358 -0.000005393 0.000007245 0.000007777 0.000000315 -0.000001694 -0.000010808 0.000021566 -0.000005273 -0.000003022 0.000004235 -0.000004854 -0.000002752 0.000007384 0.000000694 -0.000018229 0.000004575 -0.000002621 0.000001957 0.000010244 -0.000014722 0.000002798 -0.000017177 -0.000000321 0.000003730 -0.000004253 0.000007581 -0.000003478 -0.000012467 0.000008442 -0.000007085 0.000001550 0.000006261 -0.000006536 -0.000009306 0.000007461 0.000002383 -0.000011070 0.000002878 0.000004922 0.000000676 0.000003196 -0.000009926 0.000004542 -0.000004064 0.000000688 0.000013737 0.000003883 0.000003007 -0.000001836 -0.000000556 0.000011243 -0.000009869 -0.000004935 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2788,.2448,-2.0677;-.8837,.9824,-2.5487;-.5218,-.216,-1.6379;1.2266,1.7977,.6227;-1.1118,-1.2587,1.5242;-1.6395,-.4975,1.2026;-2.2456,1.0022,.3782;-2.0078,.8092,-.5596;-1.6793,-2.0291,1.3984;-3.1712,1.2751,.3793;1.9508,1.3783,.1031;2.6703,1.2466,.7327;2.4853,-3.0669,-.9904;1.8495,-2.3291,-.8624;2.4336,-3.2768,-1.9301;.7088,-.9857,-.5812;1.2095,-.1757,-.3291;.1237,-1.1678,.1865;-.1814,2.4904,1.458;-.1237,2.2409,2.3887;-.9566,1.9974,1.1107; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF161 water EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2788,.2448,-2.0677;-.8837,.9824,-2.5487;-.5218,-.216,-1.6379;1.2266,1.7977,.6227;-1.1118,-1.2587,1.5242;-1.6395,-.4975,1.2026;-2.2456,1.0022,.3782;-2.0078,.8092,-.5596;-1.6793,-2.0291,1.3984;-3.1712,1.2751,.3793;1.9508,1.3783,.1031;2.6703,1.2466,.7327;2.4853,-3.0669,-.9904;1.8495,-2.3291,-.8624;2.4336,-3.2768,-1.9301;.7088,-.9857,-.5812;1.2095,-.1757,-.3291;.1237,-1.1678,.1865;-.1814,2.4904,1.458;-.1237,2.2409,2.3887;-.9566,1.9974,1.1107; Optimization 7H2O-solo/ CONF161 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF161/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 1 1 1 3 4 4 5 5 5 6 7 7 7 11 11 13 13 14 16 16 19 19 2 3 8 16 11 19 6 9 18 7 8 10 21 12 17 14 15 16 17 18 20 21 0.9652 0.9848 1.7676 1.7954 0.9851 1.7776 0.9805 0.9651 1.8232 1.8155 0.9865 0.965 1.7857 0.9651 1.7752 0.9824 0.9642 1.7846 0.9851 0.9823 0.9653 0.9821 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 6 6 6 8 8 10 4 4 12 14 3 3 3 14 14 17 4 4 20 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 16 16 16 16 16 16 19 19 19 3 8 8 9 18 18 8 10 21 10 21 21 12 17 17 15 14 17 18 17 18 18 20 21 21 105.0975 110.4884 95.3997 105.0959 94.8966 110.037 100.9283 123.5944 91.8978 106.7193 108.9631 122.2944 105.1958 101.1901 110.5318 104.8227 131.92 98.4251 97.5404 109.5375 111.3656 104.7784 107.7559 105.2722 104.9773 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 11 5 1 13 11 5 7 1 11 5 1 13 11 5 7 3 4 6 8 14 17 18 21 3 4 6 8 14 17 18 21 16 19 7 7 16 16 16 19 16 19 7 7 16 16 16 19 6 1 3 4 12 1 4 13 6 1 3 4 12 1 4 13 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.0551 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.9247 168.293 171.2164 178.9994 174.4917 174.6492 174.3558 182.3491 179.8516 188.178 190.1099 181.6046 182.7764 188.0507 178.0605 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 2 2 2 3 3 3 2 2 2 8 8 8 9 9 9 18 18 18 6 6 6 9 9 9 6 6 8 8 10 10 4 4 4 12 12 12 12 12 17 17 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 13 13 13 7 7 7 7 7 7 16 16 16 16 16 16 7 7 7 7 7 7 16 16 16 16 16 16 19 19 19 19 19 19 16 16 16 16 16 16 19 19 19 19 16 16 16 6 10 21 6 10 21 14 17 18 14 17 18 8 10 21 8 10 21 3 14 17 3 14 17 4 20 4 20 4 20 3 14 18 3 14 18 20 21 20 21 3 17 18 -139.116 91.276 -46.205 -32.5016 -162.1097 60.4094 -91.1319 36.9593 142.5353 157.6433 -74.2655 31.3105 -78.3965 40.1806 172.5432 31.6022 150.1793 -77.4581 -26.2442 -166.9294 72.9007 80.6329 -60.0522 179.7779 67.4067 -45.1596 -34.3731 -146.9394 -159.5784 87.8554 66.5911 -153.1953 -32.4118 177.4592 -42.3272 78.4564 -25.9106 -137.1921 89.0907 -22.1908 8.3268 -113.7362 131.1898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00016 0.00054 0.00073 0.00086 0.00143 0.00155 0.00177 0.00239 0.00288 0.00335 0.00393 0.00455 0.00585 0.00692 0.00812 0.00878 0.00952 0.01069 0.01106 0.01162 0.01240 0.01290 0.01295 0.01373 0.01405 0.01412 0.01589 0.01608 0.01673 0.01791 0.01858 0.01867 0.01947 0.02028 0.02158 0.04334 0.04561 0.05002 0.05423 0.05474 0.06676 0.13593 0.41636 0.42823 0.43270 0.43808 0.44737 0.45930 0.46453 0.46734 0.52646 0.52659 0.52683 0.52723 0.52871 0.53006 Angle between quadratic step and forces= 75.82 degrees. 1 2 3 0.00807187 0.00004550 0.00000000 0.00003393 0.00000705 0.00000705 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.82391 1.86107 3.34023 3.39284 1.86150 3.35927 1.85288 1.82379 3.44542 3.43078 1.86427 1.82358 3.37447 1.82380 3.35461 1.85642 1.82214 3.37245 1.86151 1.85621 1.82406 1.85591 1.83430 1.92839 1.66504 1.83427 1.65626 1.92051 1.76153 2.15713 1.60392 1.86260 1.90176 2.13444 1.83601 1.76610 1.92914 1.82950 2.30244 1.71784 1.70240 1.91179 1.94370 1.82873 1.88070 1.83735 1.83220 2.96802 3.05301 2.93727 2.98829 3.12413 3.04545 3.04820 3.04308 3.18259 3.13900 3.28433 3.31804 3.16960 3.19005 3.28210 3.10774 -2.42803 1.59307 -0.80643 -0.56726 -2.82935 1.05434 -1.59055 0.64506 2.48771 2.75139 -1.29618 0.54647 -1.36828 0.70128 3.01145 0.55156 2.62112 -1.35190 -0.45805 -2.91347 1.27236 1.40731 -1.04811 3.13772 1.17647 -0.78818 -0.59992 -2.56458 -2.78517 1.53337 1.16223 -2.67376 -0.56569 3.09725 -0.73875 1.36932 -0.45223 -2.39445 1.55493 -0.38730 0.14533 -1.98507 2.28969 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 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 0.00000 -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 0.00000 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 0.00001 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 -0.00001 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 0.00001 0.00001 0.00000 -0.00011 0.00000 0.00049 -0.00001 0.00001 -0.00023 -0.00009 -0.00005 -0.00003 0.00065 0.00001 0.00001 0.00003 0.00000 -0.00044 -0.00000 0.00001 0.00000 -0.00008 -0.00005 0.00127 0.00023 -0.00002 0.00055 0.00141 0.00117 0.00243 -0.01043 0.00018 0.00393 0.00257 0.00012 -0.00150 0.00201 -0.00004 -0.00196 -0.00086 0.00023 0.00156 0.00110 -0.00003 -0.00135 -0.00075 -0.00011 0.00026 -0.00116 -0.00048 0.00067 0.00039 -0.00112 0.00010 0.00095 0.00058 -0.00117 0.00019 0.00029 -0.00050 0.00156 -0.00043 0.00003 0.00213 -0.00126 -0.00823 0.00243 -0.00096 -0.00793 0.00056 -0.00003 -0.00013 -0.00083 -0.00142 -0.00151 -0.00470 -0.00203 -0.00727 -0.00304 -0.00037 -0.00561 0.00193 0.00346 0.00115 0.00243 0.00396 0.00166 0.01319 0.01506 0.01488 0.01675 0.00841 0.01028 0.01016 0.00825 0.01043 0.01019 0.00828 0.01046 -0.01740 -0.01599 -0.01602 -0.01461 -0.00689 -0.00547 -0.00710 0.00001 0.00001 0.00000 -0.00010 0.00000 0.00049 -0.00002 0.00001 -0.00023 -0.00009 -0.00005 -0.00003 0.00065 0.00001 0.00001 0.00003 0.00000 -0.00044 -0.00000 0.00001 0.00000 -0.00008 -0.00005 0.00126 0.00022 -0.00002 0.00055 0.00142 0.00118 0.00243 -0.01044 0.00017 0.00391 0.00257 0.00013 -0.00151 0.00201 -0.00004 -0.00196 -0.00087 0.00023 0.00157 0.00110 -0.00004 -0.00134 -0.00077 -0.00011 0.00026 -0.00118 -0.00048 0.00066 0.00039 -0.00114 0.00008 0.00092 0.00059 -0.00117 0.00019 0.00029 -0.00050 0.00158 -0.00044 0.00002 0.00214 -0.00126 -0.00823 0.00243 -0.00096 -0.00794 0.00055 -0.00003 -0.00013 -0.00083 -0.00141 -0.00151 -0.00471 -0.00203 -0.00727 -0.00304 -0.00036 -0.00560 0.00194 0.00345 0.00115 0.00244 0.00396 0.00165 0.01318 0.01505 0.01490 0.01677 0.00841 0.01028 0.01016 0.00825 0.01043 0.01019 0.00828 0.01046 -0.01740 -0.01599 -0.01602 -0.01461 -0.00689 -0.00547 -0.00710 1.82391 1.86108 3.34023 3.39274 1.86151 3.35976 1.85286 1.82380 3.44519 3.43069 1.86422 1.82355 3.37512 1.82381 3.35462 1.85644 1.82214 3.37201 1.86151 1.85622 1.82407 1.85583 1.83425 1.92965 1.66526 1.83425 1.65681 1.92193 1.76271 2.15956 1.59348 1.86277 1.90568 2.13701 1.83614 1.76459 1.93116 1.82946 2.30048 1.71698 1.70263 1.91336 1.94480 1.82869 1.87936 1.83657 1.83209 2.96828 3.05183 2.93678 2.98895 3.12452 3.04431 3.04829 3.04400 3.18318 3.13783 3.28452 3.31834 3.16910 3.19163 3.28167 3.10776 -2.42589 1.59181 -0.81466 -0.56483 -2.83031 1.04641 -1.59000 0.64504 2.48758 2.75057 -1.29759 0.54496 -1.37298 0.69926 3.00418 0.54852 2.62076 -1.35750 -0.45611 -2.91001 1.27351 1.40975 -1.04415 3.13937 1.18965 -0.77313 -0.58503 -2.54781 -2.77676 1.54364 1.17240 -2.66551 -0.55526 3.10744 -0.73047 1.37978 -0.46963 -2.41044 1.53890 -0.40191 0.13844 -1.99054 2.28259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.048308 0.008077 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.223662e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 372.9974701701 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0164862347 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965171 0.000000 0.984837 1.548101 0.000000 3.990773 3.895635 3.496018 0.000000 3.897422 4.654383 3.381484 3.952450 0.000000 3.372776 4.102877 3.065451 3.717358 0.980501 0.000000 2.736901 3.228295 2.918908 3.570550 2.776775 1.815489 0.000000 1.767572 2.291317 2.102817 3.582760 3.069404 2.224482 0.986527 0.000000 4.164691 5.028114 3.721086 4.867224 0.965110 1.544577 3.248117 3.463761 0.000000 3.260479 3.727158 3.648543 4.435419 3.460089 2.483134 0.964997 1.565951 3.765940 0.000000 4.053045 3.901724 3.418598 0.985064 4.283992 4.197391 4.222222 4.053840 5.144480 5.130502 0.000000 4.943787 4.844460 4.236620 1.549252 4.605156 4.673107 4.934792 4.873024 5.485686 5.852307 0.965112 0.000000 5.127941 5.493225 4.194028 5.277368 4.746770 5.331528 6.388424 5.949581 4.911924 7.261220 4.608837 4.648651 0.000000 4.226489 4.613020 3.269514 4.429840 3.951020 4.448809 5.422729 4.981854 4.201570 6.303910 3.832372 4.000467 0.982373 0.000000 5.118817 5.434016 4.264836 5.807270 5.345538 5.841976 6.747824 6.188685 5.436115 7.580734 5.102689 5.254362 0.964234 1.542551 0.000000 2.770181 3.206332 1.795416 3.076469 2.796747 2.989127 3.687898 3.256054 3.272680 4.592199 2.756701 3.249204 2.766740 1.784624 3.169193 0.000000 3.064441 3.263363 2.170746 2.190965 3.161585 3.250588 3.718229 3.372529 3.842404 4.668731 1.775181 2.298799 3.228654 2.308909 3.698502 0.985070 0.000000 3.007245 3.622105 2.156666 3.193799 1.823236 2.142606 3.218570 3.001402 2.336968 4.106274 3.134905 3.551460 3.250974 2.329591 3.776725 0.982263 1.558472 0.000000 4.321715 4.338325 4.126136 1.777648 3.863333 3.334490 2.764369 3.198878 4.761596 3.402844 2.760224 3.194609 6.632456 5.721521 7.181807 4.127223 3.498016 3.884819 0.000000 5.017741 5.151638 4.733742 2.266784 3.737742 3.347180 3.174783 3.780490 4.651181 3.775951 3.204901 3.396679 6.811595 5.945370 7.459020 4.463656 3.873415 4.065687 0.965254 0.000000 3.643840 3.798286 3.555708 2.245951 3.285895 2.588324 1.785692 2.303660 4.100946 2.441558 3.138713 3.723066 6.473676 5.521366 6.968323 3.812476 3.389266 3.469801 0.982107 1.544744 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.3145,-1.4248,1.9536;.4649,-.8331,2.7011;-.3413,-.9588,1.3855;.8047,2.1153,.1776;.2552,-1.1793,-1.9357;1.0281,-1.2712,-1.3393;2.2294,-1.1548,.0169;1.6465,-1.3117,.7971;-.0088,-2.0834,-2.146;2.986,-1.7461,.1122;-.1034,2.3323,.4918;-.4318,2.9986,-.1244;-4.0323,.0649,-.3229;-3.0685,-.0099,-.148;-4.4543,-.3331,.4474;-1.3086,-.12,.1269;-.9351,.7849,.237;-.8462,-.4881,-.6577;2.4244,1.5816,-.324;2.5031,1.7328,-1.2741;2.4181,.6048,-.2221; 1.3265421 0.7562285 0.6695848 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.39D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.357259525777 -535.357259526 1 5.335046096749e+02 -2.011805275075e+03 5.699530557963e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068049. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.99D+01 1.23D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.09D+00 1.42D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.31D-02 1.67D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.08D-05 6.83D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.43D-08 1.89D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 6.19D-11 7.49D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.08D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.084 -0.960 73.342 -0.499 0.417 72.996 71.890 -1.238 68.249 -0.295 -0.109 68.431 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1695.500S Mon Apr 24 18:43:10 2023 -19.13213 -19.12499 -19.12497 -19.12470 -19.12318 -19.11825 -19.11248 -1.02918 -1.01699 -1.01585 -1.01206 -1.00205 -1.00179 -0.99215 -0.54805 -0.53464 -0.53254 -0.52936 -0.52794 -0.52516 -0.52123 -0.43090 -0.42660 -0.40592 -0.40387 -0.39795 -0.38447 -0.37447 -0.33203 -0.32697 -0.32529 -0.32454 -0.31962 -0.31756 -0.31432 0.00567 0.04272 0.04958 0.05605 0.07301 0.08509 0.11235 0.11470 0.11831 0.12343 0.13711 0.14528 0.15082 0.15363 0.16535 0.16848 0.17049 0.18417 0.18917 0.19532 0.19644 0.20961 0.21225 0.21903 0.23217 0.23882 0.24772 0.26383 0.26644 0.26742 0.27330 0.27820 0.28054 0.29119 0.29745 0.33758 0.35228 0.37213 0.39075 0.42154 0.45274 0.47399 0.49392 0.51655 0.52022 0.53301 0.53794 0.55301 0.57079 0.57771 0.60347 0.61905 0.62519 0.63048 0.64896 0.68000 0.92602 0.94308 0.94748 0.95809 0.97720 0.99386 1.00182 1.00635 1.01965 1.02841 1.03155 1.05081 1.05495 1.06019 1.07168 1.07380 1.08081 1.09640 1.10931 1.11579 1.17533 1.22922 1.24104 1.24749 1.26637 1.27277 1.28950 1.30501 1.31511 1.32226 1.32866 1.34092 1.35731 1.38729 1.39346 1.40632 1.41169 1.42330 1.45737 1.48183 1.49930 1.50486 1.53521 1.57702 1.58518 1.61723 1.62491 1.64657 1.66409 1.68583 1.71139 1.73495 1.76377 1.78549 1.80883 1.83291 2.02133 2.02324 2.03176 2.03598 2.04234 2.06235 2.23121 2.25679 2.27921 2.31735 2.33442 2.37834 2.40419 2.46563 2.54688 2.54950 2.58465 2.59742 2.60428 2.61192 2.68679 2.69858 2.70859 2.74231 2.75373 2.76250 2.78968 2.83273 3.06757 3.07751 3.07808 3.08785 3.09392 3.10448 3.12386 3.12852 3.14174 3.14555 3.16094 3.16752 3.18114 3.20692 3.29274 3.30598 3.31251 3.32099 3.32192 3.33289 3.35790 3.67903 3.68999 3.70654 3.70781 3.71130 3.74261 3.76779 3.89282 3.89615 3.90617 3.91738 3.92612 3.92721 3.94675 4.94315 4.99393 5.00440 5.01331 5.02393 5.02872 5.18330 5.31973 5.35849 5.38036 5.40310 5.41632 5.46542 5.48457 5.63456 5.64721 5.65564 5.66470 5.68006 5.69435 5.73149 49.87524 49.88090 49.88536 49.88667 49.90953 49.93300 49.96070 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.710759 0.315120 0.386513 0.429847 -0.727320 0.398417 -0.741016 0.401669 0.323279 0.350489 -0.756723 0.322051 -0.746003 0.429288 0.309033 -0.846028 0.444697 0.418189 -0.710422 0.305390 0.404289 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.009126 -0.005624 0.011142 -0.004824 -0.007682 0.016858 -0.000743 -0.00000 2.40395763e+00 -9.49238999e-01 -9.35957496e-03 7.80841285e+01 -9.59538380e-01 7.33416830e+01 -4.99333231e-01 4.17183146e-01 7.29955758e+01 -15.0292 -12.2741 -9.1229 -0.0005 -0.0004 0.0010 20.4672 23.4218 35.7658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6585 21.1000 35.5575 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2788,.2448,-2.0677;-.8837,.9824,-2.5487;-.5218,-.216,-1.6379;1.2266,1.7977,.6227;-1.1118,-1.2587,1.5242;-1.6395,-.4975,1.2026;-2.2456,1.0022,.3782;-2.0078,.8092,-.5596;-1.6793,-2.0291,1.3984;-3.1712,1.2751,.3793;1.9508,1.3783,.1031;2.6703,1.2466,.7327;2.4853,-3.0669,-.9904;1.8495,-2.3291,-.8624;2.4336,-3.2768,-1.9301;.7088,-.9857,-.5812;1.2095,-.1757,-.3291;.1237,-1.1678,.1865;-.1814,2.4904,1.458;-.1237,2.2409,2.3887;-.9566,1.9974,1.1107; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2788,.2448,-2.0677;-.8837,.9824,-2.5487;-.5218,-.216,-1.6379;1.2266,1.7977,.6227;-1.1118,-1.2587,1.5242;-1.6395,-.4975,1.2026;-2.2456,1.0022,.3782;-2.0078,.8092,-.5596;-1.6793,-2.0291,1.3984;-3.1712,1.2751,.3793;1.9508,1.3783,.1031;2.6703,1.2466,.7327;2.4853,-3.0669,-.9904;1.8495,-2.3291,-.8624;2.4336,-3.2768,-1.9301;.7088,-.9857,-.5812;1.2095,-.1757,-.3291;.1237,-1.1678,.1865;-.1814,2.4904,1.458;-.1237,2.2409,2.3887;-.9566,1.9974,1.1107; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF161 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 372.9974701701 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0164862347 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965171 0.000000 0.984837 1.548101 0.000000 3.990773 3.895635 3.496018 0.000000 3.897422 4.654383 3.381484 3.952450 0.000000 3.372776 4.102877 3.065451 3.717358 0.980501 0.000000 2.736901 3.228295 2.918908 3.570550 2.776775 1.815489 0.000000 1.767572 2.291317 2.102817 3.582760 3.069404 2.224482 0.986527 0.000000 4.164691 5.028114 3.721086 4.867224 0.965110 1.544577 3.248117 3.463761 0.000000 3.260479 3.727158 3.648543 4.435419 3.460089 2.483134 0.964997 1.565951 3.765940 0.000000 4.053045 3.901724 3.418598 0.985064 4.283992 4.197391 4.222222 4.053840 5.144480 5.130502 0.000000 4.943787 4.844460 4.236620 1.549252 4.605156 4.673107 4.934792 4.873024 5.485686 5.852307 0.965112 0.000000 5.127941 5.493225 4.194028 5.277368 4.746770 5.331528 6.388424 5.949581 4.911924 7.261220 4.608837 4.648651 0.000000 4.226489 4.613020 3.269514 4.429840 3.951020 4.448809 5.422729 4.981854 4.201570 6.303910 3.832372 4.000467 0.982373 0.000000 5.118817 5.434016 4.264836 5.807270 5.345538 5.841976 6.747824 6.188685 5.436115 7.580734 5.102689 5.254362 0.964234 1.542551 0.000000 2.770181 3.206332 1.795416 3.076469 2.796747 2.989127 3.687898 3.256054 3.272680 4.592199 2.756701 3.249204 2.766740 1.784624 3.169193 0.000000 3.064441 3.263363 2.170746 2.190965 3.161585 3.250588 3.718229 3.372529 3.842404 4.668731 1.775181 2.298799 3.228654 2.308909 3.698502 0.985070 0.000000 3.007245 3.622105 2.156666 3.193799 1.823236 2.142606 3.218570 3.001402 2.336968 4.106274 3.134905 3.551460 3.250974 2.329591 3.776725 0.982263 1.558472 0.000000 4.321715 4.338325 4.126136 1.777648 3.863333 3.334490 2.764369 3.198878 4.761596 3.402844 2.760224 3.194609 6.632456 5.721521 7.181807 4.127223 3.498016 3.884819 0.000000 5.017741 5.151638 4.733742 2.266784 3.737742 3.347180 3.174783 3.780490 4.651181 3.775951 3.204901 3.396679 6.811595 5.945370 7.459020 4.463656 3.873415 4.065687 0.965254 0.000000 3.643840 3.798286 3.555708 2.245951 3.285895 2.588324 1.785692 2.303660 4.100946 2.441558 3.138713 3.723066 6.473676 5.521366 6.968323 3.812476 3.389266 3.469801 0.982107 1.544744 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.3145,-1.4248,1.9536;.4649,-.8331,2.7011;-.3413,-.9588,1.3855;.8047,2.1153,.1776;.2552,-1.1793,-1.9357;1.0281,-1.2712,-1.3393;2.2294,-1.1548,.0169;1.6465,-1.3117,.7971;-.0088,-2.0834,-2.146;2.986,-1.7461,.1122;-.1034,2.3323,.4918;-.4318,2.9986,-.1244;-4.0323,.0649,-.3229;-3.0685,-.0099,-.148;-4.4543,-.3331,.4474;-1.3086,-.12,.1269;-.9351,.7849,.237;-.8462,-.4881,-.6577;2.4244,1.5816,-.324;2.5031,1.7328,-1.2741;2.4181,.6048,-.2221; 1.3265421 0.7562285 0.6695848 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.39D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.357259525789 -535.357259526 1 5.335046130045e+02 -2.011805276077e+03 5.699530534690e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT39S Mon Apr 24 18:43:15 2023 -19.13213 -19.12499 -19.12497 -19.12470 -19.12318 -19.11825 -19.11248 -1.02918 -1.01699 -1.01585 -1.01206 -1.00205 -1.00179 -0.99215 -0.54805 -0.53464 -0.53254 -0.52936 -0.52794 -0.52516 -0.52123 -0.43090 -0.42660 -0.40592 -0.40387 -0.39795 -0.38447 -0.37447 -0.33203 -0.32697 -0.32529 -0.32454 -0.31962 -0.31756 -0.31432 0.00567 0.04272 0.04958 0.05605 0.07301 0.08509 0.11235 0.11470 0.11831 0.12343 0.13711 0.14528 0.15082 0.15363 0.16535 0.16848 0.17049 0.18417 0.18917 0.19532 0.19644 0.20961 0.21225 0.21903 0.23217 0.23882 0.24772 0.26383 0.26644 0.26742 0.27330 0.27820 0.28054 0.29119 0.29745 0.33758 0.35228 0.37213 0.39075 0.42154 0.45274 0.47399 0.49392 0.51655 0.52022 0.53301 0.53794 0.55301 0.57079 0.57771 0.60347 0.61905 0.62519 0.63048 0.64896 0.68000 0.92602 0.94308 0.94748 0.95809 0.97720 0.99386 1.00182 1.00635 1.01965 1.02841 1.03155 1.05081 1.05495 1.06019 1.07168 1.07380 1.08081 1.09640 1.10931 1.11579 1.17533 1.22922 1.24104 1.24749 1.26637 1.27277 1.28950 1.30501 1.31511 1.32226 1.32866 1.34092 1.35731 1.38729 1.39346 1.40632 1.41169 1.42330 1.45737 1.48183 1.49930 1.50486 1.53521 1.57702 1.58518 1.61723 1.62491 1.64657 1.66409 1.68583 1.71139 1.73495 1.76377 1.78549 1.80883 1.83291 2.02133 2.02324 2.03176 2.03598 2.04234 2.06235 2.23121 2.25679 2.27921 2.31735 2.33442 2.37834 2.40419 2.46563 2.54688 2.54950 2.58465 2.59742 2.60428 2.61192 2.68679 2.69858 2.70859 2.74231 2.75373 2.76250 2.78968 2.83273 3.06757 3.07751 3.07808 3.08785 3.09392 3.10448 3.12386 3.12852 3.14174 3.14555 3.16094 3.16752 3.18114 3.20692 3.29274 3.30598 3.31251 3.32099 3.32192 3.33289 3.35789 3.67903 3.68999 3.70654 3.70781 3.71130 3.74261 3.76779 3.89282 3.89615 3.90617 3.91738 3.92612 3.92721 3.94675 4.94315 4.99393 5.00440 5.01331 5.02393 5.02872 5.18330 5.31973 5.35849 5.38036 5.40310 5.41632 5.46542 5.48457 5.63456 5.64721 5.65564 5.66470 5.68006 5.69435 5.73149 49.87524 49.88090 49.88536 49.88667 49.90953 49.93300 49.96070 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.710759 0.315120 0.386513 0.429847 -0.727320 0.398417 -0.741017 0.401669 0.323279 0.350489 -0.756723 0.322051 -0.746003 0.429288 0.309033 -0.846028 0.444697 0.418189 -0.710422 0.305390 0.404289 -0.00000 6.1103 -2.4127 -0.0238 6.5694 -57.5226 -41.6089 -46.1491 -4.2782 -10.3124 -1.9532 -9.0957 6.8180 2.2778 -4.2782 -10.3124 -1.9532 81.4009 0.1578 19.5689 6.0435 -46.9953 33.4325 12.7226 0.7599 -41.1764 -8.4806 -1405.5805 -492.9807 -349.2178 -9.3131 -214.6848 -48.1599 3.4882 1.7752 7.5749 -287.4333 -259.5728 -157.7876 -33.5668 -11.4102 14.5664 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF161water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3572595 RMSD=8.216e-10 Dipole=-2.2030458,1.2438862,0.5286693 Quadrupole=3.9672997,-9.6427767,5.6754769,5.6664306,-1.1909865,2.0401429 PG=C01 [X(H14O7)] 0 -1.2787567093 0.2447848394 -2.0676847211 0 -0.8837284063 0.9824134374 -2.5487381124 0 -0.5218275315 -0.2159633769 -1.6379488281 0 1.226580112 1.7976780751 0.6226836952 0 -1.1117579426 -1.2586777739 1.5241960136 0 -1.6395358668 -0.4975082176 1.2025529224 0 -2.2456245291 1.002169793 0.3781608927 0 -2.007799751 0.8091861914 -0.5596201091 0 -1.6792556903 -2.0291044658 1.3983908178 0 -3.1712182535 1.2751065285 0.3793031832 0 1.9508031358 1.3783161432 0.1030807088 0 2.6703425094 1.2466459952 0.7326572653 0 2.485294494 -3.0668967231 -0.9904383344 0 1.8494794052 -2.3290585992 -0.8624153473 0 2.4335939192 -3.2768363212 -1.9301188298 0 0.7087896503 -0.9856854729 -0.5812434627 0 1.2094704402 -0.1756868697 -0.3290852771 0 0.1237350195 -1.1677579859 0.1864810646 0 -0.1814196482 2.4903790311 1.4579893071 0 -0.1236743883 2.2409094797 2.3886583716 0 -0.956594059 1.9974012623 1.1106974641 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2788,.2448,-2.0677;-.8837,.9824,-2.5487;-.5218,-.216,-1.6379;1.2266,1.7977,.6227;-1.1118,-1.2587,1.5242;-1.6395,-.4975,1.2026;-2.2456,1.0022,.3782;-2.0078,.8092,-.5596;-1.6793,-2.0291,1.3984;-3.1712,1.2751,.3793;1.9508,1.3783,.1031;2.6703,1.2466,.7327;2.4853,-3.0669,-.9904;1.8495,-2.3291,-.8624;2.4336,-3.2768,-1.9301;.7088,-.9857,-.5812;1.2095,-.1757,-.3291;.1237,-1.1678,.1865;-.1814,2.4904,1.458;-.1237,2.2409,2.3887;-.9566,1.9974,1.1107; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF161 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 372.9974701701 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0164862347 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965171 0.000000 0.984837 1.548101 0.000000 3.990773 3.895635 3.496018 0.000000 3.897422 4.654383 3.381484 3.952450 0.000000 3.372776 4.102877 3.065451 3.717358 0.980501 0.000000 2.736901 3.228295 2.918908 3.570550 2.776775 1.815489 0.000000 1.767572 2.291317 2.102817 3.582760 3.069404 2.224482 0.986527 0.000000 4.164691 5.028114 3.721086 4.867224 0.965110 1.544577 3.248117 3.463761 0.000000 3.260479 3.727158 3.648543 4.435419 3.460089 2.483134 0.964997 1.565951 3.765940 0.000000 4.053045 3.901724 3.418598 0.985064 4.283992 4.197391 4.222222 4.053840 5.144480 5.130502 0.000000 4.943787 4.844460 4.236620 1.549252 4.605156 4.673107 4.934792 4.873024 5.485686 5.852307 0.965112 0.000000 5.127941 5.493225 4.194028 5.277368 4.746770 5.331528 6.388424 5.949581 4.911924 7.261220 4.608837 4.648651 0.000000 4.226489 4.613020 3.269514 4.429840 3.951020 4.448809 5.422729 4.981854 4.201570 6.303910 3.832372 4.000467 0.982373 0.000000 5.118817 5.434016 4.264836 5.807270 5.345538 5.841976 6.747824 6.188685 5.436115 7.580734 5.102689 5.254362 0.964234 1.542551 0.000000 2.770181 3.206332 1.795416 3.076469 2.796747 2.989127 3.687898 3.256054 3.272680 4.592199 2.756701 3.249204 2.766740 1.784624 3.169193 0.000000 3.064441 3.263363 2.170746 2.190965 3.161585 3.250588 3.718229 3.372529 3.842404 4.668731 1.775181 2.298799 3.228654 2.308909 3.698502 0.985070 0.000000 3.007245 3.622105 2.156666 3.193799 1.823236 2.142606 3.218570 3.001402 2.336968 4.106274 3.134905 3.551460 3.250974 2.329591 3.776725 0.982263 1.558472 0.000000 4.321715 4.338325 4.126136 1.777648 3.863333 3.334490 2.764369 3.198878 4.761596 3.402844 2.760224 3.194609 6.632456 5.721521 7.181807 4.127223 3.498016 3.884819 0.000000 5.017741 5.151638 4.733742 2.266784 3.737742 3.347180 3.174783 3.780490 4.651181 3.775951 3.204901 3.396679 6.811595 5.945370 7.459020 4.463656 3.873415 4.065687 0.965254 0.000000 3.643840 3.798286 3.555708 2.245951 3.285895 2.588324 1.785692 2.303660 4.100946 2.441558 3.138713 3.723066 6.473676 5.521366 6.968323 3.812476 3.389266 3.469801 0.982107 1.544744 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.3145,-1.4248,1.9536;.4649,-.8331,2.7011;-.3413,-.9588,1.3855;.8047,2.1153,.1776;.2552,-1.1793,-1.9357;1.0281,-1.2712,-1.3393;2.2294,-1.1548,.0169;1.6465,-1.3117,.7971;-.0088,-2.0834,-2.146;2.986,-1.7461,.1122;-.1034,2.3323,.4918;-.4318,2.9986,-.1244;-4.0323,.0649,-.3229;-3.0685,-.0099,-.148;-4.4543,-.3331,.4474;-1.3086,-.12,.1269;-.9351,.7849,.237;-.8462,-.4881,-.6577;2.4244,1.5816,-.324;2.5031,1.7328,-1.2741;2.4181,.6048,-.2221; 1.3265421 0.7562285 0.6695848 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.39D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.357259525789 -535.357259526 1 5.335046130045e+02 -2.011805276077e+03 5.699530534690e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8737 157.47 0.0636 0.000 33 36 0.17722 34 36 0.60530 35 36 0.27796 -535.067905368 2 Singlet-A 7.9078 156.79 0.0174 0.000 33 36 0.58662 33 38 0.12653 34 36 -0.27482 35 36 0.20577 3 Singlet-A 7.9622 155.72 0.0622 0.000 33 36 -0.29336 34 36 -0.18794 35 36 0.54476 35 37 0.24956 4 Singlet-A 8.0355 154.30 0.0555 0.000 31 36 -0.43130 32 36 0.51558 5 Singlet-A 8.0537 153.95 0.0919 0.000 31 36 0.51416 32 36 0.44317 6 Singlet-A 8.0968 153.13 0.0243 0.000 30 36 0.67801 7 Singlet-A 8.2340 150.58 0.1920 0.000 29 36 0.66983 29 37 -0.11448 8 Singlet-A 8.6722 142.97 0.0361 0.000 35 36 -0.28022 35 37 0.58482 35 40 0.23280 9 Singlet-A 8.9966 137.81 0.0408 0.000 30 37 0.10799 34 37 0.66116 10 Singlet-A 9.0421 137.12 0.0221 0.000 31 37 -0.11480 33 36 -0.16076 33 38 0.61314 35 38 0.11087 11 Singlet-A 9.0800 136.55 0.0180 0.000 31 36 0.13871 31 38 -0.17215 33 37 0.60354 33 39 0.10464 33 40 -0.11290 33 41 -0.11845 12 Singlet-A 9.1210 135.93 0.0119 0.000 31 38 -0.13310 32 36 -0.10802 32 38 -0.23868 32 39 -0.21556 34 38 0.43714 34 39 0.27649 35 38 0.10695 13 Singlet-A 9.1810 135.04 0.0315 0.000 28 36 -0.12498 30 36 0.10086 30 39 -0.27842 31 38 -0.10192 32 38 -0.15614 32 39 0.13950 34 38 -0.31067 34 39 0.41720 14 Singlet-A 9.2178 134.50 0.0071 0.000 28 36 -0.11515 29 38 0.12852 31 37 -0.20360 31 38 0.13504 32 37 0.56360 33 37 0.12503 34 38 0.14094 15 Singlet-A 9.2398 134.18 0.0111 0.000 29 36 -0.10132 29 37 -0.17641 31 37 -0.29522 31 38 0.37687 32 37 -0.21865 32 38 -0.25396 33 37 0.22134 16 Singlet-A 9.2835 133.55 0.0148 0.000 30 37 -0.18258 30 38 0.24773 31 39 0.16450 32 38 0.24988 32 39 0.31400 34 38 0.33690 35 38 0.12287 17 Singlet-A 9.2965 133.37 0.0161 0.000 30 37 0.30747 31 37 0.47347 31 38 0.26714 32 37 0.14665 33 38 0.14991 18 Singlet-A 9.3486 132.62 0.0188 0.000 30 37 0.53349 30 38 0.17018 31 37 -0.21246 31 38 -0.20008 32 38 0.10205 35 38 0.20025 19 Singlet-A 9.3534 132.56 0.0102 0.000 28 36 -0.17679 29 37 -0.28945 29 38 -0.11918 31 37 0.10821 32 37 0.11504 34 38 -0.11860 35 38 0.50538 20 Singlet-A 9.3700 132.32 0.0150 0.000 28 36 0.14642 29 37 0.40596 29 38 0.19623 29 40 -0.11925 31 38 0.20634 32 37 -0.11973 34 38 -0.12662 35 38 0.36488 PT1674.200S Mon Apr 24 18:47:02 2023 -19.13213 -19.12499 -19.12497 -19.12470 -19.12318 -19.11825 -19.11248 -1.02918 -1.01699 -1.01585 -1.01206 -1.00205 -1.00179 -0.99215 -0.54805 -0.53464 -0.53254 -0.52936 -0.52794 -0.52516 -0.52123 -0.43090 -0.42660 -0.40592 -0.40387 -0.39795 -0.38447 -0.37447 -0.33203 -0.32697 -0.32529 -0.32454 -0.31962 -0.31756 -0.31432 0.00567 0.04272 0.04958 0.05605 0.07301 0.08509 0.11235 0.11470 0.11831 0.12343 0.13711 0.14528 0.15082 0.15363 0.16535 0.16848 0.17049 0.18417 0.18917 0.19532 0.19644 0.20961 0.21225 0.21903 0.23217 0.23882 0.24772 0.26383 0.26644 0.26742 0.27330 0.27820 0.28054 0.29119 0.29745 0.33758 0.35228 0.37213 0.39075 0.42154 0.45274 0.47399 0.49392 0.51655 0.52022 0.53301 0.53794 0.55301 0.57079 0.57771 0.60347 0.61905 0.62519 0.63048 0.64896 0.68000 0.92602 0.94308 0.94748 0.95809 0.97720 0.99386 1.00182 1.00635 1.01965 1.02841 1.03155 1.05081 1.05495 1.06019 1.07168 1.07380 1.08081 1.09640 1.10931 1.11579 1.17533 1.22922 1.24104 1.24749 1.26637 1.27277 1.28950 1.30501 1.31511 1.32226 1.32866 1.34092 1.35731 1.38729 1.39346 1.40632 1.41169 1.42330 1.45737 1.48183 1.49930 1.50486 1.53521 1.57702 1.58518 1.61723 1.62491 1.64657 1.66409 1.68583 1.71139 1.73495 1.76377 1.78549 1.80883 1.83291 2.02133 2.02324 2.03176 2.03598 2.04234 2.06235 2.23121 2.25679 2.27921 2.31735 2.33442 2.37834 2.40419 2.46563 2.54688 2.54950 2.58465 2.59742 2.60428 2.61192 2.68679 2.69858 2.70859 2.74231 2.75373 2.76250 2.78968 2.83273 3.06757 3.07751 3.07808 3.08785 3.09392 3.10448 3.12386 3.12852 3.14174 3.14555 3.16094 3.16752 3.18114 3.20692 3.29274 3.30598 3.31251 3.32099 3.32192 3.33289 3.35789 3.67903 3.68999 3.70654 3.70781 3.71130 3.74261 3.76779 3.89282 3.89615 3.90617 3.91738 3.92612 3.92721 3.94675 4.94315 4.99393 5.00440 5.01331 5.02393 5.02872 5.18330 5.31973 5.35849 5.38036 5.40310 5.41632 5.46542 5.48457 5.63456 5.64721 5.65564 5.66470 5.68006 5.69435 5.73149 49.87524 49.88090 49.88536 49.88667 49.90953 49.93300 49.96070 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.710759 0.315120 0.386513 0.429847 -0.727320 0.398417 -0.741017 0.401669 0.323279 0.350489 -0.756723 0.322051 -0.746003 0.429288 0.309033 -0.846028 0.444697 0.418189 -0.710422 0.305390 0.404289 0.00000 6.1103 -2.4127 -0.0238 6.5694 -57.5226 -41.6089 -46.1491 -4.2782 -10.3124 -1.9532 -9.0957 6.8180 2.2778 -4.2782 -10.3124 -1.9532 81.4009 0.1578 19.5689 6.0435 -46.9953 33.4325 12.7226 0.7599 -41.1764 -8.4806 -1405.5805 -492.9807 -349.2178 -9.3131 -214.6848 -48.1599 3.4882 1.7752 7.5749 -287.4333 -259.5728 -157.7876 -33.5668 -11.4102 14.5664 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF161 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3572595 RMSD=8.216e-10 PG=C01 [X(H14O7)] 0 -1.2787567093 0.2447848394 -2.0676847211 0 -0.8837284063 0.9824134374 -2.5487381124 0 -0.5218275315 -0.2159633769 -1.6379488281 0 1.226580112 1.7976780751 0.6226836952 0 -1.1117579426 -1.2586777739 1.5241960136 0 -1.6395358668 -0.4975082176 1.2025529224 0 -2.2456245291 1.002169793 0.3781608927 0 -2.007799751 0.8091861914 -0.5596201091 0 -1.6792556903 -2.0291044658 1.3983908178 0 -3.1712182535 1.2751065285 0.3793031832 0 1.9508031358 1.3783161432 0.1030807088 0 2.6703425094 1.2466459952 0.7326572653 0 2.485294494 -3.0668967231 -0.9904383344 0 1.8494794052 -2.3290585992 -0.8624153473 0 2.4335939192 -3.2768363212 -1.9301188298 0 0.7087896503 -0.9856854729 -0.5812434627 0 1.2094704402 -0.1756868697 -0.3290852771 0 0.1237350195 -1.1677579859 0.1864810646 0 -0.1814196482 2.4903790311 1.4579893071 0 -0.1236743883 2.2409094797 2.3886583716 0 -0.956594059 1.9974012623 1.1106974641 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2788,.2448,-2.0677;-.8837,.9824,-2.5487;-.5218,-.216,-1.6379;1.2266,1.7977,.6227;-1.1118,-1.2587,1.5242;-1.6395,-.4975,1.2026;-2.2456,1.0022,.3782;-2.0078,.8092,-.5596;-1.6793,-2.0291,1.3984;-3.1712,1.2751,.3793;1.9508,1.3783,.1031;2.6703,1.2466,.7327;2.4853,-3.0669,-.9904;1.8495,-2.3291,-.8624;2.4336,-3.2768,-1.9301;.7088,-.9857,-.5812;1.2095,-.1757,-.3291;.1237,-1.1678,.1865;-.1814,2.4904,1.458;-.1237,2.2409,2.3887;-.9566,1.9974,1.1107; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF161 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 372.9974701701 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0164862347 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965171 0.000000 0.984837 1.548101 0.000000 3.990773 3.895635 3.496018 0.000000 3.897422 4.654383 3.381484 3.952450 0.000000 3.372776 4.102877 3.065451 3.717358 0.980501 0.000000 2.736901 3.228295 2.918908 3.570550 2.776775 1.815489 0.000000 1.767572 2.291317 2.102817 3.582760 3.069404 2.224482 0.986527 0.000000 4.164691 5.028114 3.721086 4.867224 0.965110 1.544577 3.248117 3.463761 0.000000 3.260479 3.727158 3.648543 4.435419 3.460089 2.483134 0.964997 1.565951 3.765940 0.000000 4.053045 3.901724 3.418598 0.985064 4.283992 4.197391 4.222222 4.053840 5.144480 5.130502 0.000000 4.943787 4.844460 4.236620 1.549252 4.605156 4.673107 4.934792 4.873024 5.485686 5.852307 0.965112 0.000000 5.127941 5.493225 4.194028 5.277368 4.746770 5.331528 6.388424 5.949581 4.911924 7.261220 4.608837 4.648651 0.000000 4.226489 4.613020 3.269514 4.429840 3.951020 4.448809 5.422729 4.981854 4.201570 6.303910 3.832372 4.000467 0.982373 0.000000 5.118817 5.434016 4.264836 5.807270 5.345538 5.841976 6.747824 6.188685 5.436115 7.580734 5.102689 5.254362 0.964234 1.542551 0.000000 2.770181 3.206332 1.795416 3.076469 2.796747 2.989127 3.687898 3.256054 3.272680 4.592199 2.756701 3.249204 2.766740 1.784624 3.169193 0.000000 3.064441 3.263363 2.170746 2.190965 3.161585 3.250588 3.718229 3.372529 3.842404 4.668731 1.775181 2.298799 3.228654 2.308909 3.698502 0.985070 0.000000 3.007245 3.622105 2.156666 3.193799 1.823236 2.142606 3.218570 3.001402 2.336968 4.106274 3.134905 3.551460 3.250974 2.329591 3.776725 0.982263 1.558472 0.000000 4.321715 4.338325 4.126136 1.777648 3.863333 3.334490 2.764369 3.198878 4.761596 3.402844 2.760224 3.194609 6.632456 5.721521 7.181807 4.127223 3.498016 3.884819 0.000000 5.017741 5.151638 4.733742 2.266784 3.737742 3.347180 3.174783 3.780490 4.651181 3.775951 3.204901 3.396679 6.811595 5.945370 7.459020 4.463656 3.873415 4.065687 0.965254 0.000000 3.643840 3.798286 3.555708 2.245951 3.285895 2.588324 1.785692 2.303660 4.100946 2.441558 3.138713 3.723066 6.473676 5.521366 6.968323 3.812476 3.389266 3.469801 0.982107 1.544744 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.3145,-1.4248,1.9536;.4649,-.8331,2.7011;-.3413,-.9588,1.3855;.8047,2.1153,.1776;.2552,-1.1793,-1.9357;1.0281,-1.2712,-1.3393;2.2294,-1.1548,.0169;1.6465,-1.3117,.7971;-.0088,-2.0834,-2.146;2.986,-1.7461,.1122;-.1034,2.3323,.4918;-.4318,2.9986,-.1244;-4.0323,.0649,-.3229;-3.0685,-.0099,-.148;-4.4543,-.3331,.4474;-1.3086,-.12,.1269;-.9351,.7849,.237;-.8462,-.4881,-.6577;2.4244,1.5816,-.324;2.5031,1.7328,-1.2741;2.4181,.6048,-.2221; 1.3265421 0.7562285 0.6695848 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.61D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.362742382853 -535.376333836743 -0.013591453890 -535.376397314086 -0.000063477343 -535.376410126622 -0.000012812535 -535.376417669352 -0.000007542730 -535.376417709221 -0.000000039869 -535.376417741845 -0.000000032624 -535.376417741938 -0.000000000093 -535.376417741978 -0.000000000040 -535.376417742 9 5.334556489778e+02 -2.011919568146e+03 5.700971513477e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT527.400S Mon Apr 24 18:48:09 2023 -19.13182 -19.12479 -19.12479 -19.12457 -19.12296 -19.11798 -19.11260 -1.02824 -1.01600 -1.01486 -1.01094 -1.00099 -1.00071 -0.99106 -0.54700 -0.53354 -0.53140 -0.52826 -0.52686 -0.52412 -0.52009 -0.43092 -0.42669 -0.40619 -0.40418 -0.39824 -0.38475 -0.37480 -0.33227 -0.32717 -0.32553 -0.32483 -0.31990 -0.31766 -0.31491 0.00458 0.04066 0.04801 0.05437 0.07124 0.08323 0.11146 0.11364 0.11670 0.12256 0.13570 0.14388 0.14935 0.15244 0.16360 0.16702 0.16906 0.18230 0.18767 0.19323 0.19430 0.20579 0.21033 0.21624 0.22929 0.23334 0.24346 0.25956 0.26206 0.26320 0.26906 0.27614 0.27879 0.28733 0.29539 0.32297 0.34022 0.35776 0.37425 0.40284 0.44283 0.45165 0.47674 0.48991 0.49812 0.50372 0.51517 0.52134 0.52748 0.53843 0.54274 0.55369 0.57192 0.58797 0.59512 0.60132 0.61788 0.63289 0.64290 0.65556 0.67146 0.67739 0.68879 0.69194 0.71070 0.71816 0.72777 0.76336 0.77011 0.77451 0.79816 0.80968 0.82031 0.82760 0.83129 0.84274 0.85750 0.86319 0.88098 0.90122 0.90330 0.91255 0.92719 0.93033 0.93414 0.94381 0.95252 0.95839 0.96707 0.97695 0.99905 1.00367 1.01116 1.02288 1.03115 1.03729 1.04563 1.05367 1.06052 1.06847 1.08057 1.08385 1.09305 1.11274 1.12093 1.12897 1.15132 1.15311 1.16334 1.17787 1.18534 1.19283 1.20743 1.23800 1.24963 1.26193 1.26322 1.27635 1.29387 1.30223 1.32480 1.33013 1.35047 1.35992 1.38808 1.39259 1.40936 1.43297 1.45605 1.46894 1.50936 1.51637 1.53804 1.54844 1.55472 1.56367 1.57432 1.58554 1.59439 1.61660 1.62686 1.63699 1.66562 1.71582 1.74420 1.79831 1.81269 1.84153 1.87026 1.87394 1.90759 2.03411 2.05407 2.11782 2.16678 2.20498 2.21671 2.23808 2.28609 2.30498 2.40163 2.66116 2.69063 2.70632 2.72262 2.74641 2.74967 2.75604 2.76886 2.79671 2.80783 2.84436 2.91448 2.95555 2.96091 3.08959 3.10443 3.11371 3.13075 3.13797 3.15228 3.16121 3.18455 3.20556 3.22772 3.24720 3.26841 3.29233 3.30421 3.31243 3.32971 3.34271 3.34890 3.36613 3.37807 3.39910 3.41538 3.44764 3.45566 3.46417 3.48478 3.48693 3.49750 3.50773 3.52187 3.54531 3.56233 3.58820 3.59176 3.67996 3.76933 3.81110 3.82388 3.83457 3.84591 3.85692 3.93696 3.98412 4.00753 4.01979 4.03324 4.04760 4.05899 4.11657 4.12809 4.14098 4.17035 4.19062 4.20801 4.21681 4.30363 4.31401 4.32638 4.34027 4.35010 4.36514 4.37974 4.40602 4.62818 4.63181 4.63854 4.64837 4.65461 4.66253 4.75117 4.82602 4.84363 4.86351 4.86687 4.88286 4.89691 4.94071 5.00105 5.01866 5.02308 5.03619 5.04698 5.05194 5.09665 5.13878 5.15210 5.16197 5.17273 5.18690 5.19882 5.25619 5.26897 5.27760 5.28516 5.28697 5.31081 5.32344 5.33356 5.33910 5.35452 5.36376 5.37511 5.38447 5.39110 5.41174 5.42106 5.42946 5.45200 5.45539 5.46806 5.47326 5.56138 5.57822 5.58061 5.58519 5.59300 5.60013 5.60299 5.61134 5.62799 5.64005 5.68017 5.69333 5.72179 5.73602 5.74567 5.78771 5.78936 5.82015 5.86206 5.88702 5.93331 5.96237 6.92450 6.93591 6.95640 6.96578 6.98829 6.99765 7.00229 7.00847 7.01601 7.02508 7.03457 7.06797 7.10478 7.15237 14.32477 14.34577 14.35719 14.36543 14.37413 14.38290 14.38522 14.39316 14.39560 14.39834 14.40050 14.40858 14.43240 14.43622 14.43883 14.45313 14.46168 14.47018 14.48362 14.49905 14.51121 14.64125 14.66673 14.66882 14.67274 14.68271 14.68782 14.73768 15.05592 15.06160 15.06342 15.06992 15.07172 15.07484 15.08263 49.99846 50.00578 50.00665 50.02199 50.02765 50.06513 50.08318 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.786581 0.289929 0.479050 0.498450 -0.770832 0.458348 -0.741169 0.459834 0.292850 0.307218 -0.801763 0.294721 -0.801638 0.505296 0.299294 -0.907045 0.482858 0.451689 -0.756295 0.287185 0.458602 -0.00000 5.9749 -2.3052 -0.0423 6.4043 -56.6856 -41.3180 -45.6179 -4.2920 -9.5968 -1.9733 -8.8118 6.5558 2.2560 -4.2920 -9.5968 -1.9733 78.3418 0.1063 18.7237 6.2127 -44.9164 31.3771 12.0774 0.7758 -39.3928 -8.1946 -1384.0578 -491.3125 -345.8614 -11.8225 -202.4163 -47.3251 2.4956 3.3576 6.8751 -284.9322 -257.4631 -155.8410 -33.4763 -10.3359 14.4697 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF161 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3764177 RMSD=4.885e-09 Dipole=-2.1373687,1.2248007,0.5292887 Quadrupole=3.9177439,-9.2845085,5.3667646,5.3566779,-0.9672032,1.783825 PG=C01 [X(H14O7)] 0 -1.2787567093 0.2447848394 -2.0676847211 0 -0.8837284063 0.9824134374 -2.5487381124 0 -0.5218275315 -0.2159633769 -1.6379488281 0 1.226580112 1.7976780751 0.6226836952 0 -1.1117579426 -1.2586777739 1.5241960136 0 -1.6395358668 -0.4975082176 1.2025529224 0 -2.2456245291 1.002169793 0.3781608927 0 -2.007799751 0.8091861914 -0.5596201091 0 -1.6792556903 -2.0291044658 1.3983908178 0 -3.1712182535 1.2751065285 0.3793031832 0 1.9508031358 1.3783161432 0.1030807088 0 2.6703425094 1.2466459952 0.7326572653 0 2.485294494 -3.0668967231 -0.9904383344 0 1.8494794052 -2.3290585992 -0.8624153473 0 2.4335939192 -3.2768363212 -1.9301188298 0 0.7087896503 -0.9856854729 -0.5812434627 0 1.2094704402 -0.1756868697 -0.3290852771 0 0.1237350195 -1.1677579859 0.1864810646 0 -0.1814196482 2.4903790311 1.4579893071 0 -0.1236743883 2.2409094797 2.3886583716 0 -0.956594059 1.9974012623 1.1106974641