Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF5 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:.0837,1.1808,-1.7411;.0658,.2484,-2.0306;-.616,1.2331,-1.0659;1.4112,.9529,-.482;-1.6884,1.1364,.4746;-1.7548,.1621,.6295;-1.6839,-1.5219,.8615;-.7232,-1.6837,.7478;-2.5866,1.4773,.5313;-2.0807,-1.8803,.0606;1.9452,.708,.3016;1.4693,1.1406,1.0395;.1492,-1.5828,-2.33;.9217,-1.6821,-2.8944;.4784,-1.7776,-1.431;.9745,-1.7791,.3092;1.4032,-.8861,.3724;1.5944,-2.412,.6844;.2998,1.9576,2.1824;.4523,2.8852,1.9764;-.4815,1.716,1.6429; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071444/Gau-21430.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071444/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF5 #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/ CONF5 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 4 5 5 5 6 7 7 8 11 11 12 13 13 15 16 16 19 19 2 3 4 13 5 11 6 9 21 7 8 10 16 12 17 19 14 15 16 17 18 20 21 0.9765 0.9737 1.8438 1.8574 1.8795 0.9794 0.9887 0.9624 1.7769 1.7015 0.9808 0.963 1.756 0.9788 1.6852 1.828 0.9619 0.977 1.8095 0.9926 0.9621 0.9623 0.9797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 3 3 3 6 6 9 6 6 8 4 4 12 2 2 14 8 8 8 15 15 17 12 12 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 4 4 6 9 21 9 21 21 8 10 10 12 17 17 14 15 15 15 17 18 17 18 18 20 21 21 104.107 95.6034 92.8907 102.562 124.2362 97.7353 106.0873 105.3081 118.6571 100.8473 103.7547 104.2328 103.1586 95.4364 103.3015 103.4395 93.6378 104.3975 88.575 110.6589 124.1455 100.3059 123.5185 106.7774 101.2751 93.1955 104.2563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 1 5 7 11 13 11 5 1 1 1 5 7 11 13 11 5 2 3 4 6 8 12 15 17 21 2 3 4 6 8 12 15 17 21 13 5 11 7 16 19 16 16 19 13 5 11 7 16 19 16 16 19 6 11 7 2 1 3 1 2 4 6 11 7 2 1 3 1 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.5366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.9273 166.0174 175.467 170.2615 168.5069 168.1942 171.1121 170.03 187.6397 184.0169 181.8444 175.4926 182.2675 179.4488 176.8448 182.2328 182.2612 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 2 2 4 4 4 2 2 3 3 3 3 4 4 3 3 9 9 21 21 3 3 6 6 9 9 6 6 6 10 10 10 4 4 4 12 12 12 4 4 17 17 2 2 2 14 14 14 1 1 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 13 13 13 5 5 5 5 5 5 11 11 11 11 13 13 13 13 7 7 7 7 7 7 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 16 16 16 16 16 16 6 9 21 6 9 21 12 17 12 17 14 15 14 15 8 10 8 10 8 10 12 20 12 20 12 20 15 17 18 15 17 18 8 15 18 8 15 18 20 21 20 21 8 17 18 8 17 18 14.4076 -105.9833 120.9528 -80.3039 159.3052 26.2413 -129.4353 -26.183 -25.369 77.8832 -171.6377 -66.625 -78.6192 26.3935 46.5643 -60.5871 178.6382 71.4868 -53.8009 -160.9523 -31.3497 69.4149 72.8789 173.6436 -167.2789 -66.5143 -82.1399 17.3407 147.8188 23.2616 122.7421 -106.7797 -68.3184 21.9317 151.6729 35.7504 126.0005 -104.2583 -69.2108 35.1953 -166.0833 -61.6773 81.8598 -28.585 -146.2542 -175.3074 74.2477 -43.4214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 394.2424754936 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= 2.80D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 23 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00171 0.00182 0.00249 0.00324 0.00407 0.00424 0.00503 0.00648 0.01050 0.01143 0.01299 0.01523 0.01922 0.03375 0.03431 0.03660 0.03832 0.04008 0.04074 0.04617 0.04655 0.04886 0.05027 0.05127 0.05509 0.05616 0.05726 0.05944 0.06089 0.06252 0.06445 0.06630 0.06819 0.07020 0.07129 0.07269 0.07817 0.08056 0.08112 0.09182 0.09996 0.10988 0.45253 0.45493 0.46727 0.47980 0.49180 0.50019 0.50185 0.50809 0.53432 0.54950 0.55011 0.55012 0.55236 0.85245 -1.10386977e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1.85083 1.84761 3.52065 3.50315 3.51830 1.85377 1.86608 1.82361 3.40864 3.31245 1.85629 1.82432 3.36884 1.85276 3.30471 3.47217 1.82395 1.85174 3.43753 1.86926 1.82291 1.82371 1.85547 1.82517 1.68722 1.61430 1.74574 2.14823 1.73040 1.85327 1.83682 2.10020 1.78855 1.88554 1.82837 1.80450 1.66167 1.80595 1.90946 1.65856 1.83383 1.47386 1.92037 2.15620 1.78753 2.20954 1.86718 1.92050 1.63795 1.83547 3.06327 2.94925 2.91302 3.04025 3.02502 2.95670 2.91413 2.93762 2.96536 3.27416 3.20255 3.17190 3.02630 3.13279 3.08515 3.03747 3.18962 3.24077 0.21967 -1.83146 2.07756 -1.45253 2.77952 0.40536 -2.23255 -0.42665 -0.40814 1.39776 -3.08807 -1.22255 -1.46707 0.39845 0.79703 -1.11077 3.05657 1.14878 -0.96149 -2.86929 -0.44693 1.47632 1.33060 -3.02933 -2.85333 -0.93008 -1.46188 0.29864 2.53677 0.47966 2.24018 -1.80488 -1.12679 0.37207 2.72716 0.68897 2.18782 -1.74027 -1.37097 0.48472 -3.05868 -1.20300 1.42474 -0.47889 -2.62267 -2.94654 1.43301 -0.71076 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00000 0.00002 0.00001 0.00003 0.00003 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00006 0.00002 -0.00017 -0.00118 -0.00073 -0.00003 -0.00002 -0.00003 -0.00006 -0.00020 0.00000 -0.00002 -0.00015 -0.00006 0.00029 0.00043 -0.00003 -0.00003 -0.00029 -0.00006 -0.00002 -0.00005 -0.00006 -0.00006 0.00045 -0.00008 0.00050 -0.00017 -0.00017 0.00008 -0.00022 0.00005 -0.00012 -0.00020 -0.00001 0.00001 0.00005 -0.00010 -0.00057 0.00006 0.00003 0.00004 -0.00024 -0.00092 0.00037 0.00083 0.00005 0.00028 -0.00022 0.00010 -0.00013 0.00029 -0.00015 -0.00004 0.00007 -0.00012 0.00014 -0.00036 0.00027 0.00013 0.00035 -0.00005 -0.00005 0.00012 -0.00002 -0.00010 -0.00034 0.00009 0.00071 0.00037 0.00053 0.00020 -0.00014 0.00003 0.00026 0.00015 0.00019 0.00008 -0.00028 -0.00033 -0.00029 -0.00034 -0.00069 -0.00056 -0.00056 -0.00043 -0.00059 -0.00046 -0.00011 0.00018 0.00036 0.00065 0.00024 0.00053 0.00066 0.00107 0.00000 0.00041 0.00082 -0.00025 -0.00052 -0.00047 0.00072 -0.00052 -0.00048 0.00071 -0.00005 -0.00001 -0.00007 -0.00003 0.00029 0.00056 -0.00059 -0.00027 0.00001 -0.00114 -0.00000 0.00001 -0.00033 0.00013 -0.00002 0.00003 0.00002 0.00001 -0.00021 -0.00015 0.00001 0.00002 -0.00007 0.00002 -0.00028 -0.00017 0.00002 0.00002 0.00009 0.00005 0.00001 0.00003 0.00005 0.00002 0.00015 -0.00008 -0.00003 -0.00005 0.00005 -0.00004 0.00012 -0.00003 0.00013 0.00017 -0.00003 -0.00001 -0.00001 -0.00010 0.00014 0.00001 -0.00011 -0.00004 0.00000 -0.00000 -0.00001 0.00009 -0.00005 0.00005 0.00002 -0.00014 0.00036 0.00009 -0.00025 0.00013 -0.00013 0.00015 -0.00038 0.00043 -0.00025 -0.00005 0.00025 -0.00016 -0.00017 -0.00022 0.00035 0.00036 0.00008 -0.00018 -0.00011 0.00006 0.00002 -0.00027 -0.00010 -0.00014 0.00041 0.00027 0.00042 0.00029 0.00038 0.00030 0.00035 0.00027 -0.00019 -0.00028 -0.00022 -0.00031 -0.00026 -0.00035 -0.00017 -0.00018 -0.00018 -0.00019 -0.00005 -0.00006 -0.00016 -0.00015 -0.00030 0.00005 0.00005 -0.00010 -0.00009 -0.00005 0.00011 -0.00008 -0.00004 0.00012 0.00048 0.00036 0.00047 0.00035 -0.00002 -0.00005 0.00012 0.00001 -0.00003 0.00015 0.00005 0.00003 -0.00050 -0.00104 -0.00075 0.00001 -0.00000 -0.00001 -0.00028 -0.00035 0.00001 -0.00001 -0.00022 -0.00004 0.00002 0.00026 -0.00001 -0.00001 -0.00021 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00059 -0.00016 0.00047 -0.00022 -0.00012 0.00004 -0.00010 0.00001 0.00001 -0.00003 -0.00004 -0.00001 0.00004 -0.00020 -0.00043 0.00007 -0.00007 0.00000 -0.00023 -0.00093 0.00037 0.00092 0.00000 0.00033 -0.00020 -0.00004 0.00023 0.00039 -0.00040 0.00009 -0.00006 0.00003 -0.00024 0.00006 0.00002 0.00009 0.00061 -0.00022 -0.00021 -0.00010 0.00033 0.00026 -0.00026 -0.00009 0.00059 0.00043 0.00055 -0.00007 -0.00024 -0.00011 0.00067 0.00043 0.00061 0.00037 0.00010 -0.00003 0.00006 -0.00007 -0.00088 -0.00084 -0.00078 -0.00074 -0.00084 -0.00081 -0.00028 0.00000 0.00018 0.00046 0.00019 0.00047 0.00050 0.00091 -0.00030 0.00046 0.00087 -0.00034 -0.00061 -0.00052 0.00083 -0.00061 -0.00052 0.00083 0.00044 0.00035 0.00040 0.00032 0.00026 0.00051 -0.00047 -0.00026 -0.00002 -0.00100 1.85088 1.84764 3.52014 3.50211 3.51756 1.85378 1.86608 1.82359 3.40836 3.31210 1.85630 1.82432 3.36862 1.85272 3.30473 3.47244 1.82394 1.85173 3.43733 1.86926 1.82290 1.82370 1.85546 1.82513 1.68781 1.61414 1.74622 2.14801 1.73029 1.85331 1.83673 2.10022 1.78856 1.88551 1.82833 1.80449 1.66170 1.80575 1.90903 1.65863 1.83375 1.47386 1.92013 2.15527 1.78789 2.21046 1.86718 1.92083 1.63775 1.83544 3.06350 2.94964 2.91262 3.04034 3.02496 2.95672 2.91389 2.93768 2.96538 3.27424 3.20315 3.17168 3.02609 3.13268 3.08548 3.03773 3.18936 3.24069 0.22026 -1.83104 2.07811 -1.45260 2.77929 0.40525 -2.23188 -0.42622 -0.40753 1.39813 -3.08797 -1.22258 -1.46701 0.39838 0.79615 -1.11161 3.05580 1.14803 -0.96233 -2.87010 -0.44721 1.47632 1.33078 -3.02888 -2.85314 -0.92961 -1.46138 0.29955 2.53646 0.48012 2.24105 -1.80523 -1.12739 0.37156 2.72799 0.68836 2.18731 -1.73944 -1.37053 0.48507 -3.05828 -1.20268 1.42500 -0.47838 -2.62314 -2.94680 1.43299 -0.71176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.001799 0.000458 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.470262e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 4 5 5 5 6 7 7 8 11 11 12 13 13 15 16 16 19 19 2 3 4 13 5 11 6 9 21 7 8 10 16 12 17 19 14 15 16 17 18 20 21 0.9794 0.9777 1.863 1.8538 1.8618 0.981 0.9875 0.965 1.8038 1.7529 0.9823 0.9654 1.7827 0.9804 1.7488 1.8374 0.9652 0.9799 1.8191 0.9892 0.9646 0.9651 0.9819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 3 3 3 6 6 9 6 6 8 4 4 12 2 2 14 8 8 8 15 15 17 12 12 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 4 4 6 9 21 9 21 21 8 10 10 12 17 17 14 15 15 15 17 18 17 18 18 20 21 21 104.5744 96.6706 92.4926 100.0237 123.0847 99.1448 106.1847 105.2423 120.3329 102.4762 108.0334 104.7579 103.39 95.2064 103.4732 109.4039 95.0287 105.0706 84.4458 110.0289 123.541 102.4176 126.5973 106.9816 110.0363 93.8473 105.1649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 1 5 7 11 13 11 5 1 1 1 5 7 11 13 11 2 3 4 6 8 12 15 17 21 2 3 4 6 8 12 15 17 13 5 11 7 16 19 16 16 19 13 5 11 7 16 19 16 16 6 11 7 2 1 3 1 2 4 6 11 7 2 1 3 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 175.5124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.9798 166.9036 174.1937 173.3208 169.4063 166.9672 168.3133 169.9024 187.5953 183.4923 181.7362 173.3944 179.4955 176.7661 174.0341 182.7519 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 2 4 4 4 2 2 3 3 3 3 4 4 3 3 9 9 21 21 3 3 6 6 9 9 6 6 6 10 10 10 4 4 4 12 12 12 4 4 17 17 2 2 2 14 14 1 1 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 13 13 5 5 5 5 5 5 11 11 11 11 13 13 13 13 7 7 7 7 7 7 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 16 16 16 16 16 6 9 21 6 9 21 12 17 12 17 14 15 14 15 8 10 8 10 8 10 12 20 12 20 12 20 15 17 18 15 17 18 8 15 18 8 15 18 20 21 20 21 8 17 18 8 17 12.5862 -104.9351 119.0353 -83.2238 159.2549 23.2253 -127.9156 -24.4452 -23.3846 80.0857 -176.9332 -70.047 -84.057 22.8293 45.6663 -63.6425 175.1288 65.82 -55.0892 -164.398 -25.6072 84.5869 76.238 -173.5679 -163.484 -53.2899 -83.7594 17.111 145.3461 27.4823 128.3527 -103.4122 -64.56 21.3182 156.2548 39.4749 125.3531 -99.7103 -78.5506 27.7724 -175.2497 -68.9267 81.6317 -27.4386 -150.2677 -168.8243 82.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0188636627 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:.0837,1.1808,-1.7411;.0657,.2484,-2.0306;-.616,1.2331,-1.0659;1.4112,.9529,-.482;-1.6884,1.1364,.4746;-1.7548,.1621,.6295;-1.6839,-1.5219,.8615;-.7232,-1.6837,.7478;-2.5866,1.4773,.5313;-2.0807,-1.8803,.0606;1.9452,.708,.3017;1.4693,1.1406,1.0395;.1492,-1.5828,-2.33;.9217,-1.6821,-2.8944;.4784,-1.7776,-1.431;.9745,-1.7791,.3092;1.4032,-.8861,.3724;1.5944,-2.412,.6844;.2998,1.9576,2.1824;.4523,2.8852,1.9764;-.4815,1.716,1.6429; 0.000000 0.976483 0.000000 0.973721 1.537903 0.000000 1.843840 2.169070 2.128136 0.000000 2.837468 3.184556 1.879465 3.249003 0.000000 3.168188 3.224610 2.306156 3.447358 0.988746 0.000000 4.147604 3.815715 3.527854 4.184420 2.686365 1.701463 0.000000 3.879522 3.474878 3.436363 3.608228 2.993148 2.117814 0.980833 0.000000 3.518778 3.886949 2.548305 4.157398 0.962394 1.559224 3.149507 3.675696 0.000000 4.159457 3.675854 3.620499 4.529351 3.070160 2.145110 0.962996 1.534225 3.427979 0.000000 2.803859 3.030351 2.950493 0.979359 3.662796 3.754376 4.296100 3.611018 4.602312 4.792251 0.000000 3.107037 3.491707 2.964780 1.534150 3.207860 3.394214 4.130862 3.587337 4.101476 4.763147 0.978791 0.000000 2.826391 1.857366 3.180059 3.381930 4.316942 3.927904 3.680941 3.200596 5.003531 3.282651 3.924152 4.529181 0.000000 3.198205 2.281565 3.769137 3.605877 5.109427 4.794034 4.574008 3.996395 5.833107 4.217335 4.120046 4.872715 0.961901 0.000000 3.000728 2.152833 3.224244 3.037487 4.100942 3.604949 3.161724 2.489929 4.882564 2.963899 3.366278 3.949881 0.977035 1.532062 0.000000 3.709217 3.226657 3.673399 2.877562 3.951961 3.364478 2.727263 1.755976 4.830557 3.066968 2.669851 3.050082 2.772191 3.205521 1.809512 0.000000 3.237319 2.974970 3.261429 2.027782 3.695764 3.337331 3.189612 2.301850 4.639949 3.636409 1.685237 2.134730 3.059558 3.396681 2.214093 0.992583 0.000000 4.590583 4.097041 4.608254 3.565976 4.838525 4.224447 3.401557 2.430142 5.712284 3.765417 3.162897 3.572482 3.444251 3.713920 2.474398 0.962092 1.569122 0.000000 4.005509 4.552562 3.451798 3.056757 2.746599 3.139505 4.217484 4.045185 3.359733 4.989858 2.793944 1.827994 5.737492 6.277591 5.200056 4.234025 3.546882 4.797204 0.000000 4.106200 4.812331 3.623019 3.270624 3.145867 3.755085 5.022895 4.875018 3.647672 5.726861 3.126252 2.226104 6.212876 6.693661 5.775200 4.980718 4.207086 5.570747 0.962334 0.000000 3.472399 3.993544 2.754809 2.946185 1.776950 2.250083 3.541315 3.523860 2.392487 4.242055 2.950242 2.121560 5.202303 5.839819 4.751428 4.014275 3.455053 4.718932 0.979692 1.533045 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:.2638,-1.1304,1.7572;1.1531,-.8536,1.4639;-.2709,-.3192,1.6917;-.2886,-1.7392,.1067;-1.2883,1.1681,1.1575;-.6622,1.6566,.5685;.4576,2.3299,-.5213;.7266,1.5328,-1.0256;-1.65,1.8225,1.7634;1.2214,2.5303,.0299;-.5771,-1.8286,-.8249;-1.4217,-1.3344,-.845;2.7324,-.318,.6462;3.2353,-1.1348,.5747;2.3152,-.212,-.2309;1.2144,-.0319,-1.6557;.5341,-.7227,-1.443;1.4917,-.1857,-2.5641;-2.8732,-.2565,-.5752;-3.4242,-.8182,-.0211;-2.3976,.3174,.0605; 1.3669900 0.9768379 0.8943580 -19.12755 -19.12659 -19.12575 -19.12334 -19.12204 -19.11439 -19.11264 -1.03038 -1.02041 -1.01655 -1.01233 -1.00464 -1.00116 -0.99111 -0.54558 -0.54082 -0.53184 -0.52869 -0.52806 -0.52271 -0.52022 -0.43355 -0.42780 -0.41039 -0.40507 -0.39633 -0.38994 -0.37309 -0.32959 -0.32789 -0.32438 -0.32252 -0.32003 -0.31954 -0.31221 0.00799 0.04343 0.05497 0.06148 0.08330 0.09215 0.10477 0.11426 0.11869 0.13603 0.14763 0.15064 0.15513 0.15976 0.16208 0.17278 0.18135 0.18584 0.19869 0.21430 0.21662 0.22150 0.22760 0.23921 0.24175 0.25467 0.25840 0.26670 0.26822 0.27376 0.28036 0.28129 0.28942 0.29435 0.30356 0.35924 0.38149 0.40435 0.43432 0.45847 0.46152 0.48346 0.50988 0.52168 0.53641 0.54020 0.54813 0.55133 0.57157 0.59264 0.60589 0.62051 0.62768 0.63747 0.64448 0.69959 0.89318 0.93230 0.94909 0.96269 0.98268 0.99021 1.00241 1.01847 1.03034 1.03708 1.05975 1.06384 1.06787 1.07290 1.07903 1.09173 1.09403 1.10315 1.10938 1.11501 1.14055 1.21896 1.22842 1.25655 1.26388 1.27982 1.29088 1.31678 1.32712 1.34469 1.36069 1.36425 1.38280 1.38588 1.42079 1.43298 1.45286 1.46686 1.47900 1.52215 1.53180 1.55337 1.57564 1.59178 1.59713 1.62135 1.63309 1.65577 1.68455 1.71642 1.73003 1.74332 1.77040 1.78649 1.81855 1.84846 2.02028 2.03333 2.03720 2.06001 2.06315 2.23276 2.25692 2.27632 2.30963 2.34166 2.36620 2.38308 2.41923 2.47664 2.55586 2.57089 2.59850 2.62383 2.65114 2.68094 2.70157 2.71576 2.73747 2.74475 2.76639 2.79320 2.82751 2.85773 3.06687 3.07696 3.08512 3.10100 3.10746 3.11868 3.12612 3.14337 3.15217 3.15551 3.17905 3.18376 3.18928 3.22197 3.29937 3.31736 3.32240 3.33163 3.34655 3.36118 3.37447 3.66797 3.68473 3.71231 3.72909 3.75153 3.75727 3.79611 3.90095 3.90744 3.91518 3.92482 3.94158 3.94950 3.96066 5.00482 5.00839 5.02390 5.02786 5.03615 5.03909 5.06273 5.35286 5.38029 5.41253 5.41481 5.47594 5.48454 5.49860 5.63976 5.65864 5.67574 5.68508 5.68752 5.73405 5.76847 49.87877 49.88426 49.90061 49.91787 49.93447 49.93931 49.98651 1-A. 1.6098 2.0305 0.0206 2.5913 -39.8621 -52.5848 -48.6427 -3.5230 -14.3216 8.2328 7.1678 -5.5549 -1.6128 -3.5230 -14.3216 8.2328 -0.4301 18.9722 -30.1429 9.1545 -24.4584 13.4177 7.6235 16.2042 21.7277 -4.4905 -779.6272 -588.8824 -375.6117 -18.7785 -97.2972 -14.3191 43.2208 -69.2145 49.3265 -162.4542 -203.1723 -171.2423 1.0801 -13.1331 -20.7683 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:.0581,1.1538,-1.7659;.0368,.2134,-2.0385;-.6341,1.2267,-1.0792;1.4121,.9809,-.4979;-1.6975,1.2028,.4489;-1.7777,.2284,.5872;-1.6542,-1.5069,.8021;-.6947,-1.6695,.6681;-2.5967,1.5525,.4704;-2.0832,-1.9325,.0493;1.9693,.771,.2817;1.4914,1.1978,1.0238;.1098,-1.6201,-2.3025;.8016,-1.8244,-2.9437;.5063,-1.817,-1.4283;1.047,-1.7921,.3084;1.4724,-.9025,.386;1.6364,-2.4245,.7363;.3054,1.9204,2.2268;.4015,2.8804,2.25;-.4764,1.7543,1.6565; 0.000000 0.979416 0.000000 0.977712 1.548259 0.000000 1.863045 2.203205 2.141331 0.000000 2.826544 3.189610 1.861806 3.258058 0.000000 3.124681 3.191718 2.254210 3.452340 0.987488 0.000000 4.074981 3.726590 3.471618 4.157014 2.732977 1.752875 0.000000 3.802913 3.377297 3.383009 3.580891 3.050232 2.186654 0.982306 0.000000 3.493925 3.875944 2.521724 4.163443 0.965011 1.561285 3.218423 3.746720 0.000000 4.171995 3.668528 3.654318 4.583068 3.184178 2.247725 0.965391 1.542738 3.547775 0.000000 2.826968 3.070673 2.972792 0.980972 3.695884 3.798411 4.311481 3.633496 4.636168 4.877072 0.000000 3.136693 3.530335 2.990275 1.539161 3.240353 3.437737 4.154450 3.623184 4.140596 4.850475 0.980437 0.000000 2.825805 1.853789 3.186485 3.423098 4.336436 3.915315 3.572461 3.077988 5.007892 3.230705 3.981595 4.573182 0.000000 3.287886 2.357331 3.853164 3.771540 5.188370 4.830571 4.490272 3.912570 5.882879 4.158339 4.301515 5.035007 0.965193 0.000000 3.023339 2.171448 3.269003 3.084504 4.183282 3.669179 3.120675 2.420603 4.958562 2.983688 3.429588 4.009063 0.979897 1.543899 0.000000 3.736154 3.248131 3.723523 2.910811 4.064674 3.484151 2.760694 1.782713 4.948638 3.144055 2.724117 3.106303 2.779296 3.261466 1.819064 0.000000 3.295303 3.030567 3.334297 2.081315 3.805844 3.447146 3.211536 2.316127 4.753036 3.717108 1.748778 2.195095 3.098317 3.519481 2.249736 0.989172 0.000000 4.642923 4.149359 4.667222 3.629129 4.935118 4.326287 3.416781 2.451319 5.814350 3.814411 3.244838 3.636655 3.494581 3.820933 2.516316 0.964643 1.570469 0.000000 4.073127 4.602104 3.506279 3.087319 2.772674 3.144977 4.197174 4.039492 3.412066 5.029174 2.805910 1.837396 5.752219 6.403482 5.231512 4.244218 3.566422 4.782473 0.000000 4.384768 5.063356 3.858917 3.490022 3.234874 3.814119 5.056760 4.940242 3.730868 5.846521 3.283526 2.349987 6.408167 7.019273 5.967125 5.100884 4.351034 5.653208 0.965067 0.000000 3.515485 4.036182 2.790588 2.967445 1.803773 2.272728 3.571048 3.570280 2.437825 4.331019 2.972890 2.140607 5.234809 5.966758 4.820342 4.088398 3.531328 4.772132 0.981872 1.546349 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:.2855,-.8492,1.9039;1.1726,-.6165,1.5602;-.2615,-.058,1.7287;-.3228,-1.7101,.3677;-1.3076,1.3212,1.0433;-.6664,1.7249,.41;.5131,2.191,-.7999;.7851,1.3252,-1.1758;-1.6439,2.0461,1.5843;1.2978,2.5178,-.3421;-.6362,-1.9556,-.5288;-1.4732,-1.4535,-.6221;2.7351,-.1986,.6544;3.3519,-.938,.721;2.3399,-.2761,-.2389;1.2243,-.3289,-1.6748;.5287,-.9676,-1.3803;1.4615,-.5677,-2.5788;-2.8795,-.2714,-.5939;-3.6141,-.6433,-.0904;-2.4327,.3479,.0232; 1.3611038 0.9537583 0.8895510 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= 2.99D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 6.33348224e-01 7.98846966e-01 8.11467333e-03 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 0.001565331 0.001957958 -0.001417328 -0.000047894 -0.002393226 -0.001312382 -0.002369482 0.000605073 0.002595289 -0.000858973 0.000800071 -0.001731035 0.002003201 0.001276657 -0.000731964 -0.000350499 -0.000594837 0.000193899 -0.001417963 -0.000053730 0.002178838 0.002704012 -0.000482228 -0.000675275 -0.002306587 0.001201986 -0.000009501 -0.001849543 -0.001562409 -0.001879107 0.002606885 -0.000142801 -0.000086701 -0.000741965 0.000922403 0.001666867 -0.002734725 0.001188652 -0.000813313 0.002203746 -0.000711508 -0.002825411 0.000653746 -0.000825302 0.003406992 -0.001378683 -0.000083487 -0.000851840 0.000576749 -0.000164564 0.000592867 0.001523896 -0.001945936 0.001026025 0.001932472 -0.001211066 0.002052368 0.000821972 0.003255372 0.000452488 -0.002535695 -0.001037079 -0.001831775 0.003406992 0.001590267 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361279655961 -535.361279983173 -0.000000327212 -535.361279984002 -0.000000000828 -535.361279986634 -0.000000002633 -535.361279986739 -0.000000000105 -535.361279987 5 5.335116429636e+02 -2.049095055325e+03 5.886268677342e+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) PT4564S Mon Apr 24 16:38:46 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 -0.754599 0.393969 0.374404 0.347235 -0.771986 0.429828 -0.690755 0.399161 0.345072 0.303142 -0.736962 0.387934 -0.728648 0.316576 0.407824 -0.775958 0.412379 0.347112 -0.730807 0.313317 0.411760 -0.00000 -19.13007 -19.12908 -19.12566 -19.12421 -19.12307 -19.11387 -19.11188 -1.02835 -1.01999 -1.01407 -1.01114 -1.00365 -1.00096 -0.98984 -0.54618 -0.54223 -0.53105 -0.52977 -0.52822 -0.52138 -0.51858 -0.43021 -0.42699 -0.41042 -0.40196 -0.39348 -0.39006 -0.37275 -0.33102 -0.32886 -0.32434 -0.32299 -0.32023 -0.31891 -0.31137 0.00739 0.04275 0.05452 0.06084 0.08135 0.08998 0.10620 0.11381 0.11897 0.13349 0.14849 0.14997 0.15451 0.15873 0.16148 0.17028 0.17769 0.18671 0.19845 0.21006 0.21439 0.21756 0.22578 0.23761 0.23852 0.25548 0.25957 0.26758 0.26927 0.27233 0.27903 0.28244 0.28538 0.28929 0.30121 0.34001 0.37219 0.37790 0.42713 0.45517 0.46242 0.48276 0.51021 0.51929 0.52910 0.54269 0.54638 0.54824 0.57248 0.59160 0.59453 0.61921 0.62430 0.63335 0.64007 0.68855 0.89983 0.93452 0.94884 0.96595 0.98418 0.99752 1.00749 1.01512 1.03016 1.03682 1.05503 1.05929 1.06384 1.07308 1.07584 1.08450 1.09025 1.09521 1.10440 1.11183 1.13892 1.22100 1.22925 1.26313 1.26945 1.27775 1.28164 1.30863 1.31420 1.33755 1.35814 1.36287 1.36948 1.37527 1.41666 1.42425 1.44941 1.45376 1.47557 1.51152 1.53524 1.55511 1.57843 1.59113 1.59852 1.61058 1.63488 1.65156 1.68470 1.71482 1.72203 1.72850 1.76433 1.78372 1.81011 1.84945 2.01962 2.03033 2.03575 2.05240 2.05444 2.21399 2.25229 2.26078 2.30648 2.32386 2.34947 2.36809 2.40019 2.45223 2.53928 2.56026 2.57304 2.59305 2.61643 2.66973 2.69083 2.70351 2.72486 2.74023 2.76006 2.77883 2.81015 2.83926 3.06545 3.07731 3.08190 3.09252 3.10576 3.10790 3.12666 3.13532 3.14602 3.15274 3.16689 3.17331 3.18386 3.21214 3.29126 3.31252 3.32213 3.32519 3.33580 3.35664 3.36325 3.67982 3.69094 3.70440 3.71680 3.73824 3.74434 3.78382 3.89711 3.89830 3.91187 3.92404 3.93141 3.94184 3.95234 4.99693 5.00439 5.01242 5.01825 5.03648 5.04014 5.05745 5.34015 5.36997 5.40345 5.40930 5.46845 5.47690 5.48582 5.63070 5.64872 5.66423 5.67039 5.68594 5.72759 5.75457 49.87196 49.87785 49.89458 49.91266 49.92714 49.93219 49.97192 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 -0.756810 0.392368 0.377366 0.345242 -0.756448 0.422279 -0.698649 0.399971 0.344528 0.305690 -0.735514 0.388289 -0.728549 0.323115 0.399059 -0.761664 0.399680 0.350340 -0.738894 0.321107 0.407494 -0.00000 5.87970281e-01 1.00033158e+00 -1.96614153e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4945 2.5426 -0.4997 2.9913 -34.5084 -50.9016 -50.4036 -5.5650 -13.0042 9.1734 10.7628 -5.6304 -5.1324 -5.5650 -13.0042 9.1734 -8.1650 33.6068 -35.9783 9.3744 -20.9909 15.8061 9.9683 6.1648 20.1364 -6.3355 -667.3302 -553.6983 -408.7375 -31.5357 -72.3779 -20.2920 43.8472 -64.0091 63.0664 -172.7619 -207.2263 -164.7764 -1.7381 -19.1648 -25.9365 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.36128 8.928E-9 2.001E-5 1.8147694,7.1138082,-8.9285776,-9.5249236,-1.2160108,6.7936522 C01 [X(H14O7)] -0.8025735 -0.8605979 0.0166297 0.000028684 -0.000007687 0.000001165 -0.000003224 -0.000004054 -0.000014867 -0.000013528 0.000007935 0.000019379 -0.000031634 0.000019761 -0.000026326 0.000036474 -0.000008559 -0.000006564 -0.000019203 -0.000014168 -0.000000223 -0.000001157 0.000025823 0.000011216 0.000017998 -0.000019701 -0.000000041 -0.000019633 -0.000005067 -0.000006624 0.000001167 -0.000024053 -0.000017078 0.000022750 -0.000005303 0.000015054 -0.000018279 0.000003057 0.000015328 -0.000025192 0.000012419 -0.000008175 0.000036251 -0.000002549 -0.000004196 0.000015071 -0.000009864 0.000020207 -0.000002798 -0.000012373 -0.000032761 0.000014563 0.000032627 0.000010384 0.000006512 0.000005194 0.000029250 0.000029759 -0.000037452 0.000034912 -0.000026554 0.000034850 -0.000013116 -0.000048028 0.000009164 -0.000026927 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:.0581,1.1538,-1.7659;.0368,.2134,-2.0385;-.6341,1.2267,-1.0792;1.4121,.9809,-.4979;-1.6975,1.2028,.4489;-1.7777,.2284,.5872;-1.6542,-1.5069,.8021;-.6947,-1.6695,.6681;-2.5967,1.5525,.4704;-2.0832,-1.9325,.0493;1.9693,.771,.2817;1.4914,1.1978,1.0238;.1098,-1.6201,-2.3025;.8016,-1.8244,-2.9437;.5063,-1.817,-1.4283;1.047,-1.7921,.3084;1.4724,-.9025,.386;1.6364,-2.4245,.7363;.3054,1.9204,2.2268;.4015,2.8804,2.25;-.4764,1.7543,1.6565; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF5 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:.0581,1.1538,-1.7659;.0368,.2134,-2.0385;-.6341,1.2267,-1.0792;1.4121,.9809,-.4979;-1.6975,1.2028,.4489;-1.7777,.2284,.5872;-1.6542,-1.5069,.8021;-.6947,-1.6695,.6681;-2.5967,1.5525,.4704;-2.0832,-1.9325,.0493;1.9693,.771,.2817;1.4914,1.1978,1.0238;.1098,-1.6201,-2.3025;.8016,-1.8244,-2.9437;.5063,-1.817,-1.4283;1.047,-1.7921,.3084;1.4724,-.9025,.386;1.6364,-2.4245,.7363;.3054,1.9204,2.2268;.4015,2.8804,2.25;-.4764,1.7543,1.6565; Optimization 7H2O-solo/ CONF5 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/CONF5/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 4 5 5 5 6 7 7 8 11 11 12 13 13 15 16 16 19 19 2 3 4 13 5 11 6 9 21 7 8 10 16 12 17 19 14 15 16 17 18 20 21 0.9794 0.9777 1.863 1.8538 1.8618 0.981 0.9875 0.965 1.8038 1.7529 0.9823 0.9654 1.7827 0.9804 1.7488 1.8374 0.9652 0.9799 1.8191 0.9892 0.9646 0.9651 0.9819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 3 3 3 6 6 9 6 6 8 4 4 12 2 2 14 8 8 8 15 15 17 12 12 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 4 4 6 9 21 9 21 21 8 10 10 12 17 17 14 15 15 15 17 18 17 18 18 20 21 21 104.5744 96.6706 92.4926 100.0237 123.0847 99.1448 106.1847 105.2423 120.3329 102.4762 108.0334 104.7579 103.39 95.2064 103.4732 109.4039 95.0287 105.0706 84.4458 110.0289 123.541 102.4176 126.5973 106.9816 110.0363 93.8473 105.1649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 1 5 7 11 13 11 5 1 1 1 5 7 11 13 11 5 2 3 4 6 8 12 15 17 21 2 3 4 6 8 12 15 17 21 13 5 11 7 16 19 16 16 19 13 5 11 7 16 19 16 16 19 6 11 7 2 1 3 1 2 4 6 11 7 2 1 3 1 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.5124 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.9798 166.9036 174.1937 173.3208 169.4063 166.9672 168.3133 169.9024 187.5953 183.4923 181.7362 173.3944 179.4955 176.7661 174.0341 182.7519 185.6826 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 2 2 4 4 4 2 2 3 3 3 3 4 4 3 3 9 9 21 21 3 3 6 6 9 9 6 6 6 10 10 10 4 4 4 12 12 12 4 4 17 17 2 2 2 14 14 14 1 1 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 13 13 13 5 5 5 5 5 5 11 11 11 11 13 13 13 13 7 7 7 7 7 7 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 16 16 16 16 16 16 6 9 21 6 9 21 12 17 12 17 14 15 14 15 8 10 8 10 8 10 12 20 12 20 12 20 15 17 18 15 17 18 8 15 18 8 15 18 20 21 20 21 8 17 18 8 17 18 12.5862 -104.9351 119.0353 -83.2238 159.2549 23.2253 -127.9156 -24.4452 -23.3846 80.0857 -176.9332 -70.047 -84.057 22.8293 45.6663 -63.6425 175.1288 65.82 -55.0892 -164.398 -25.6072 84.5869 76.238 -173.5679 -163.484 -53.2899 -83.7594 17.111 145.3461 27.4823 128.3527 -103.4122 -64.56 21.3182 156.2548 39.4749 125.3531 -99.7103 -78.5506 27.7724 -175.2497 -68.9267 81.6317 -27.4386 -150.2677 -168.8243 82.1054 -40.7237 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00080 0.00089 0.00116 0.00131 0.00192 0.00266 0.00326 0.00340 0.00391 0.00410 0.00521 0.00565 0.00612 0.00686 0.00747 0.00830 0.00846 0.00922 0.00987 0.01040 0.01115 0.01183 0.01199 0.01258 0.01306 0.01335 0.01413 0.01493 0.01529 0.01587 0.01660 0.01774 0.01890 0.01926 0.02032 0.04321 0.04414 0.04666 0.05165 0.05497 0.06261 0.06300 0.39826 0.40839 0.42168 0.43264 0.44470 0.45176 0.45548 0.45964 0.47298 0.52612 0.52683 0.52693 0.52723 0.52861 Angle between quadratic step and forces= 73.82 degrees. 1 2 3 0.00171472 0.00000405 0.00000000 0.00000525 0.00000280 0.00000280 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1.85083 1.84761 3.52065 3.50315 3.51830 1.85377 1.86608 1.82361 3.40864 3.31245 1.85629 1.82432 3.36884 1.85276 3.30471 3.47217 1.82395 1.85174 3.43753 1.86926 1.82291 1.82371 1.85547 1.82517 1.68722 1.61430 1.74574 2.14823 1.73040 1.85327 1.83682 2.10020 1.78855 1.88554 1.82837 1.80450 1.66167 1.80595 1.90946 1.65856 1.83383 1.47386 1.92037 2.15620 1.78753 2.20954 1.86718 1.92050 1.63795 1.83547 3.06327 2.94925 2.91302 3.04025 3.02502 2.95670 2.91413 2.93762 2.96536 3.27416 3.20255 3.17190 3.02630 3.13279 3.08515 3.03747 3.18962 3.24077 0.21967 -1.83146 2.07756 -1.45253 2.77952 0.40536 -2.23255 -0.42665 -0.40814 1.39776 -3.08807 -1.22255 -1.46707 0.39845 0.79703 -1.11077 3.05657 1.14878 -0.96149 -2.86929 -0.44693 1.47632 1.33060 -3.02933 -2.85333 -0.93008 -1.46188 0.29864 2.53677 0.47966 2.24018 -1.80488 -1.12679 0.37207 2.72716 0.68897 2.18782 -1.74027 -1.37097 0.48472 -3.05868 -1.20300 1.42474 -0.47889 -2.62267 -2.94654 1.43301 -0.71076 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00000 0.00002 0.00001 0.00003 0.00003 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00011 -0.00199 0.00051 -0.00125 0.00017 0.00006 0.00003 -0.00070 -0.00058 0.00016 0.00003 -0.00081 0.00001 -0.00055 0.00062 0.00005 -0.00002 0.00024 0.00012 0.00003 0.00007 0.00013 -0.00002 0.00144 -0.00042 0.00116 -0.00099 0.00027 0.00001 0.00014 -0.00021 0.00026 0.00177 0.00006 0.00000 -0.00033 0.00044 -0.00063 -0.00002 -0.00021 0.00103 -0.00132 -0.00512 0.00132 0.00494 -0.00011 -0.00117 -0.00070 -0.00030 -0.00049 0.00002 0.00021 0.00019 0.00006 -0.00014 -0.00066 0.00008 -0.00019 0.00048 0.00017 -0.00050 -0.00108 -0.00034 0.00109 0.00077 -0.00063 -0.00016 0.00181 0.00135 0.00218 0.00042 -0.00004 0.00079 0.00009 0.00050 0.00005 0.00045 0.00008 -0.00033 -0.00013 -0.00053 -0.00273 -0.00349 -0.00293 -0.00369 -0.00324 -0.00400 -0.00123 -0.00283 0.00006 -0.00154 0.00018 -0.00142 0.00176 0.00360 -0.00331 0.00385 0.00568 -0.00123 -0.00216 -0.00083 0.00614 -0.00219 -0.00085 0.00611 0.00170 0.00091 0.00192 0.00113 0.00031 0.00158 -0.00316 -0.00060 0.00067 -0.00407 -0.00000 0.00011 -0.00199 0.00051 -0.00125 0.00017 0.00006 0.00003 -0.00070 -0.00058 0.00016 0.00003 -0.00081 0.00000 -0.00055 0.00062 0.00005 -0.00002 0.00024 0.00012 0.00003 0.00007 0.00013 -0.00002 0.00144 -0.00042 0.00116 -0.00099 0.00027 0.00001 0.00013 -0.00021 0.00026 0.00177 0.00006 0.00000 -0.00033 0.00044 -0.00063 -0.00002 -0.00021 0.00103 -0.00133 -0.00512 0.00132 0.00494 -0.00013 -0.00117 -0.00070 -0.00031 -0.00049 0.00002 0.00021 0.00019 0.00006 -0.00013 -0.00066 0.00008 -0.00019 0.00048 0.00017 -0.00050 -0.00108 -0.00034 0.00109 0.00077 -0.00063 -0.00016 0.00181 0.00135 0.00218 0.00042 -0.00004 0.00079 0.00009 0.00050 0.00005 0.00045 0.00008 -0.00033 -0.00013 -0.00053 -0.00274 -0.00349 -0.00293 -0.00369 -0.00324 -0.00400 -0.00123 -0.00283 0.00006 -0.00154 0.00018 -0.00142 0.00176 0.00359 -0.00330 0.00384 0.00568 -0.00122 -0.00216 -0.00083 0.00614 -0.00219 -0.00085 0.00612 0.00170 0.00091 0.00192 0.00114 0.00031 0.00159 -0.00316 -0.00060 0.00067 -0.00407 1.85083 1.84772 3.51865 3.50366 3.51706 1.85393 1.86614 1.82364 3.40794 3.31187 1.85645 1.82436 3.36803 1.85276 3.30416 3.47279 1.82400 1.85172 3.43777 1.86938 1.82294 1.82378 1.85560 1.82515 1.68866 1.61388 1.74690 2.14724 1.73068 1.85328 1.83696 2.09999 1.78880 1.88731 1.82843 1.80450 1.66134 1.80639 1.90883 1.65854 1.83361 1.47489 1.91904 2.15108 1.78885 2.21448 1.86705 1.91933 1.63725 1.83517 3.06278 2.94927 2.91323 3.04045 3.02508 2.95656 2.91346 2.93770 2.96516 3.27463 3.20271 3.17140 3.02522 3.13245 3.08624 3.03824 3.18899 3.24061 0.22148 -1.83011 2.07974 -1.45211 2.77948 0.40614 -2.23246 -0.42615 -0.40809 1.39821 -3.08799 -1.22288 -1.46720 0.39791 0.79429 -1.11427 3.05365 1.14509 -0.96473 -2.87329 -0.44816 1.47349 1.33067 -3.03087 -2.85315 -0.93150 -1.46012 0.30224 2.53346 0.48350 2.24585 -1.80610 -1.12895 0.37124 2.73330 0.68678 2.18697 -1.73416 -1.36927 0.48563 -3.05676 -1.20186 1.42505 -0.47731 -2.62583 -2.94715 1.43368 -0.71483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000009 0.009154 0.001715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.463319e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 391.6052725415 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) -0.0184766723 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.979416 0.000000 0.977712 1.548259 0.000000 1.863045 2.203205 2.141331 0.000000 2.826544 3.189610 1.861806 3.258058 0.000000 3.124681 3.191718 2.254210 3.452340 0.987488 0.000000 4.074981 3.726590 3.471618 4.157014 2.732977 1.752875 0.000000 3.802913 3.377297 3.383009 3.580891 3.050232 2.186654 0.982306 0.000000 3.493925 3.875944 2.521724 4.163443 0.965011 1.561285 3.218423 3.746720 0.000000 4.171995 3.668528 3.654318 4.583068 3.184178 2.247725 0.965391 1.542738 3.547775 0.000000 2.826968 3.070673 2.972792 0.980972 3.695884 3.798411 4.311481 3.633496 4.636168 4.877072 0.000000 3.136693 3.530335 2.990275 1.539161 3.240353 3.437737 4.154450 3.623184 4.140596 4.850475 0.980437 0.000000 2.825805 1.853789 3.186485 3.423098 4.336436 3.915315 3.572461 3.077988 5.007892 3.230705 3.981595 4.573182 0.000000 3.287886 2.357331 3.853164 3.771540 5.188370 4.830571 4.490272 3.912570 5.882879 4.158339 4.301515 5.035007 0.965193 0.000000 3.023339 2.171448 3.269003 3.084504 4.183282 3.669179 3.120675 2.420603 4.958562 2.983688 3.429588 4.009063 0.979897 1.543899 0.000000 3.736154 3.248131 3.723523 2.910811 4.064674 3.484151 2.760694 1.782713 4.948638 3.144055 2.724117 3.106303 2.779296 3.261466 1.819064 0.000000 3.295303 3.030567 3.334297 2.081315 3.805844 3.447146 3.211536 2.316127 4.753036 3.717108 1.748778 2.195095 3.098317 3.519481 2.249736 0.989172 0.000000 4.642923 4.149359 4.667222 3.629129 4.935118 4.326287 3.416781 2.451319 5.814350 3.814411 3.244838 3.636655 3.494581 3.820933 2.516316 0.964643 1.570469 0.000000 4.073127 4.602104 3.506279 3.087319 2.772674 3.144977 4.197174 4.039492 3.412066 5.029174 2.805910 1.837396 5.752219 6.403482 5.231512 4.244218 3.566422 4.782473 0.000000 4.384768 5.063356 3.858917 3.490022 3.234874 3.814119 5.056760 4.940242 3.730868 5.846521 3.283526 2.349987 6.408167 7.019273 5.967125 5.100884 4.351034 5.653208 0.965067 0.000000 3.515485 4.036182 2.790588 2.967445 1.803773 2.272728 3.571048 3.570280 2.437825 4.331019 2.972890 2.140607 5.234809 5.966758 4.820342 4.088398 3.531328 4.772132 0.981872 1.546349 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:.2855,-.8492,1.9039;1.1726,-.6165,1.5602;-.2615,-.058,1.7287;-.3228,-1.7101,.3677;-1.3076,1.3212,1.0433;-.6664,1.7249,.41;.5131,2.191,-.7999;.7851,1.3252,-1.1758;-1.6439,2.0461,1.5843;1.2978,2.5178,-.3421;-.6362,-1.9556,-.5288;-1.4732,-1.4535,-.6221;2.7351,-.1986,.6544;3.3519,-.938,.721;2.3399,-.2761,-.2389;1.2243,-.3289,-1.6748;.5287,-.9676,-1.3803;1.4615,-.5677,-2.5788;-2.8795,-.2714,-.5939;-3.6141,-.6433,-.0904;-2.4327,.3479,.0232; 1.3611038 0.9537583 0.8895510 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= 2.99D-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 -535.361279986757 -535.361279987 1 5.335116720450e+02 -2.049095055875e+03 5.886268392027e+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. 6378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068035. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.04D+01 1.19D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.19D+00 1.48D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.04D-02 1.10D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 2.76D-05 5.46D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.05D-08 2.07D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.65D-11 6.22D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.99D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.113 0.548 74.302 -0.374 1.113 74.761 73.419 0.304 68.986 -0.446 1.686 69.719 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1752.700S Mon Apr 24 16:42:26 2023 -19.13007 -19.12908 -19.12566 -19.12421 -19.12307 -19.11387 -19.11188 -1.02835 -1.01999 -1.01407 -1.01114 -1.00365 -1.00096 -0.98984 -0.54618 -0.54223 -0.53105 -0.52977 -0.52822 -0.52138 -0.51858 -0.43021 -0.42699 -0.41042 -0.40196 -0.39348 -0.39006 -0.37275 -0.33102 -0.32886 -0.32434 -0.32299 -0.32023 -0.31891 -0.31137 0.00739 0.04275 0.05452 0.06084 0.08135 0.08998 0.10620 0.11381 0.11897 0.13349 0.14849 0.14997 0.15451 0.15873 0.16148 0.17028 0.17769 0.18671 0.19845 0.21006 0.21439 0.21756 0.22578 0.23761 0.23852 0.25548 0.25957 0.26758 0.26927 0.27233 0.27903 0.28244 0.28538 0.28929 0.30121 0.34001 0.37219 0.37790 0.42713 0.45517 0.46242 0.48276 0.51021 0.51929 0.52910 0.54269 0.54638 0.54824 0.57248 0.59160 0.59453 0.61921 0.62430 0.63335 0.64007 0.68855 0.89983 0.93452 0.94884 0.96595 0.98418 0.99752 1.00749 1.01512 1.03016 1.03682 1.05503 1.05929 1.06384 1.07308 1.07584 1.08450 1.09025 1.09521 1.10440 1.11183 1.13892 1.22100 1.22925 1.26313 1.26945 1.27775 1.28164 1.30863 1.31420 1.33755 1.35814 1.36287 1.36948 1.37527 1.41666 1.42425 1.44941 1.45376 1.47557 1.51152 1.53524 1.55511 1.57843 1.59113 1.59852 1.61058 1.63488 1.65156 1.68470 1.71482 1.72203 1.72850 1.76433 1.78372 1.81011 1.84945 2.01962 2.03033 2.03575 2.05240 2.05444 2.21399 2.25229 2.26078 2.30648 2.32386 2.34947 2.36809 2.40019 2.45223 2.53928 2.56026 2.57304 2.59305 2.61643 2.66973 2.69083 2.70351 2.72486 2.74023 2.76006 2.77883 2.81015 2.83926 3.06545 3.07731 3.08190 3.09252 3.10576 3.10790 3.12666 3.13532 3.14602 3.15274 3.16689 3.17331 3.18386 3.21214 3.29126 3.31252 3.32213 3.32519 3.33580 3.35664 3.36325 3.67982 3.69094 3.70440 3.71680 3.73824 3.74434 3.78382 3.89711 3.89830 3.91187 3.92404 3.93141 3.94184 3.95234 4.99693 5.00439 5.01242 5.01825 5.03648 5.04014 5.05745 5.34015 5.36997 5.40345 5.40930 5.46845 5.47690 5.48582 5.63070 5.64872 5.66423 5.67039 5.68594 5.72759 5.75457 49.87195 49.87785 49.89458 49.91266 49.92714 49.93219 49.97192 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 -0.756809 0.392368 0.377365 0.345243 -0.756447 0.422279 -0.698651 0.399972 0.344528 0.305691 -0.735515 0.388289 -0.728549 0.323114 0.399059 -0.761665 0.399680 0.350340 -0.738895 0.321108 0.407494 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 0.012924 0.010360 0.007012 -0.001983 -0.006376 -0.011644 -0.010293 0.00000 5.87970889e-01 1.00033037e+00 -1.96612155e-01 7.91132574e+01 5.48135455e-01 7.43019082e+01 -3.74201066e-01 1.11256719e+00 7.47613262e+01 -17.2054 -11.4337 0.0007 0.0008 0.0013 16.9390 36.6606 46.3476 50.3915 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 36.4514 46.2612 50.3845 60.2771 77.1181 89.9773 172.5135 174.9140 183.0339 194.2710 195.6733 201.1539 217.1786 233.0523 234.4789 241.6946 244.9628 260.5354 272.8699 283.7535 365.9475 394.8544 432.6248 453.1117 480.7418 493.1151 555.9614 592.4106 661.3321 675.7803 721.5495 730.6239 739.2631 782.5249 812.2682 863.9036 1595.8387 1604.9196 1614.2597 1623.6695 1627.7094 1646.5332 1660.2194 3287.8665 3329.2489 3447.5802 3451.2614 3467.5770 3494.2881 3508.1780 3530.4955 3558.8220 3826.9077 3829.5983 3830.2046 3831.9245 3836.8567 5.1553 5.4063 5.7773 6.7115 6.7054 7.4945 2.3085 2.6843 5.3768 5.4684 4.1531 5.3176 5.6201 1.6566 1.3406 1.7046 2.9087 2.9481 1.1381 1.2296 1.0821 1.0494 1.0678 1.0600 1.0848 1.0311 1.0588 1.0475 1.0629 1.0310 1.0427 1.0424 1.0420 1.0364 1.0524 1.0308 1.0764 1.0755 1.0728 1.0722 1.0713 1.0696 1.0698 1.0662 1.0662 1.0633 1.0657 1.0562 1.0603 1.0736 1.0597 1.0779 1.0668 1.0671 1.0674 1.0673 1.0673 0.0040 0.0068 0.0086 0.0144 0.0235 0.0357 0.0405 0.0484 0.1061 0.1216 0.0937 0.1268 0.1562 0.0530 0.0434 0.0587 0.1028 0.1179 0.0499 0.0583 0.0854 0.0964 0.1178 0.1282 0.1477 0.1477 0.1928 0.2166 0.2739 0.2774 0.3198 0.3278 0.3355 0.3739 0.4091 0.4533 1.6151 1.6322 1.6472 1.6655 1.6724 1.7084 1.7374 6.7910 6.9627 7.4459 7.4791 7.4827 7.6277 7.7849 7.7820 8.0434 9.2053 9.2203 9.2263 9.2340 9.2570 6.7215 6.3659 16.2585 3.2289 2.8418 4.4438 10.4648 12.4962 26.1546 36.7083 12.2338 11.1625 76.5290 168.5368 4.7214 289.4836 127.2781 33.2967 18.8231 304.6129 201.1388 47.9035 223.9071 21.8810 247.9269 10.0845 49.5941 245.0919 287.5070 136.3738 405.9913 402.7735 360.8616 217.1963 105.9776 106.6730 128.5322 254.3892 122.8536 75.9458 86.7322 88.3710 114.9499 843.2623 1652.2746 1441.3649 210.3741 521.3962 1000.8825 1627.6864 169.0885 1055.8018 109.8044 122.7507 135.2704 160.1314 128.7626 0.03 0.13 -0.01 0.00 0.15 -0.07 -0.02 0.09 -0.02 0.00 0.01 0.06 -0.12 0.02 -0.07 -0.02 0.02 0.03 0.26 -0.03 0.29 0.10 -0.02 0.17 -0.18 0.02 -0.11 0.27 -0.35 0.51 -0.01 -0.07 0.09 -0.02 -0.09 0.06 -0.02 0.08 -0.15 -0.01 0.09 -0.10 -0.03 0.01 -0.13 -0.13 -0.03 -0.08 -0.09 -0.05 -0.02 -0.20 -0.02 -0.10 -0.00 -0.09 -0.08 -0.04 -0.04 -0.10 -0.03 -0.05 -0.10 -0.10 0.07 -0.05 -0.06 0.01 -0.00 -0.05 0.08 -0.11 0.03 0.04 -0.09 -0.03 0.08 -0.16 -0.00 0.07 -0.13 0.13 0.09 -0.00 0.13 0.09 -0.00 -0.02 0.07 -0.15 0.10 0.04 0.10 0.06 0.07 -0.10 0.01 -0.02 -0.06 0.02 -0.17 0.06 -0.08 -0.26 0.03 0.04 -0.07 0.04 0.09 0.10 -0.01 0.06 0.11 -0.06 0.11 0.11 -0.01 -0.18 -0.22 0.26 0.07 -0.37 0.52 -0.10 -0.12 0.11 -0.02 -0.09 -0.11 -0.03 0.02 -0.05 -0.06 -0.09 -0.02 -0.05 0.02 -0.14 0.02 -0.00 0.04 0.04 -0.08 0.02 0.10 -0.19 0.03 0.10 -0.18 -0.00 0.11 0.04 0.04 0.09 -0.22 0.05 -0.09 0.06 -0.14 -0.07 0.09 -0.09 -0.05 0.33 0.06 0.14 0.51 0.22 0.05 0.11 0.04 0.16 -0.17 -0.04 0.07 -0.09 -0.09 0.15 -0.15 -0.05 -0.14 0.06 0.15 -0.03 -0.04 0.24 -0.08 0.04 0.12 0.14 0.17 -0.00 0.13 0.15 -0.05 0.11 0.15 0.04 -0.01 0.24 0.01 -0.22 -0.05 0.05 -0.21 -0.09 0.03 -0.15 -0.19 0.09 -0.03 -0.15 0.08 -0.21 -0.01 0.01 -0.20 -0.08 0.10 -0.01 0.22 0.02 -0.02 0.19 -0.01 0.24 -0.15 -0.05 0.11 -0.26 -0.01 0.23 -0.14 -0.05 0.19 -0.06 -0.00 0.11 0.03 -0.02 0.07 0.01 -0.05 -0.17 0.06 -0.09 -0.15 -0.03 -0.13 -0.22 0.04 -0.03 0.14 -0.07 -0.09 0.16 -0.07 -0.03 0.15 -0.07 -0.14 -0.15 -0.06 0.03 0.07 -0.16 -0.18 0.05 -0.05 -0.12 0.07 0.16 -0.04 0.06 0.11 0.06 0.11 -0.26 -0.03 0.04 0.15 0.02 -0.21 -0.05 0.05 -0.20 -0.04 0.07 0.23 0.09 0.04 0.25 0.10 -0.03 0.10 0.06 0.10 -0.09 0.03 0.28 -0.13 0.04 0.21 -0.07 0.07 0.27 -0.21 0.00 -0.07 -0.22 0.08 -0.01 -0.12 -0.02 -0.12 0.07 -0.07 0.34 0.03 -0.10 0.20 0.05 -0.11 0.22 0.01 0.17 0.13 0.12 -0.28 -0.11 0.12 -0.25 -0.09 0.09 0.02 -0.05 0.10 0.07 -0.16 0.13 -0.29 -0.09 0.09 -0.04 0.01 0.06 0.26 0.10 0.01 0.18 0.10 -0.19 0.02 -0.01 -0.09 0.10 -0.03 -0.13 0.04 -0.03 0.01 0.06 -0.19 0.00 0.12 -0.06 0.03 -0.12 -0.13 -0.18 0.01 -0.08 -0.11 -0.03 -0.01 -0.09 -0.03 -0.09 -0.12 0.14 -0.08 -0.10 0.11 -0.02 -0.11 0.14 -0.18 0.00 0.06 0.03 0.11 -0.08 0.08 0.08 -0.02 0.08 -0.01 0.02 0.02 0.01 0.03 0.01 0.58 -0.24 0.57 0.01 0.07 -0.04 0.04 -0.05 0.05 0.03 -0.09 -0.02 0.01 -0.00 -0.01 -0.07 -0.06 0.02 0.01 -0.00 -0.01 0.03 -0.01 -0.03 0.05 -0.02 -0.02 0.07 -0.05 -0.01 -0.08 -0.01 -0.05 -0.13 -0.01 -0.11 -0.12 -0.05 -0.00 0.06 -0.06 -0.04 0.04 -0.03 -0.08 0.05 -0.06 0.06 0.02 0.01 0.06 -0.07 0.04 0.06 -0.08 0.06 0.08 0.02 0.18 0.00 0.07 0.22 -0.01 -0.14 0.04 0.01 -0.01 0.21 0.03 0.02 -0.04 0.07 0.03 -0.04 0.03 -0.11 -0.02 -0.10 -0.08 0.00 -0.10 -0.14 -0.04 -0.10 0.13 -0.10 0.02 0.12 -0.08 0.02 0.58 -0.50 0.25 -0.06 0.01 -0.02 -0.06 0.00 -0.03 -0.07 -0.00 -0.01 -0.06 0.14 0.28 -0.10 0.07 0.14 -0.11 0.06 0.02 -0.18 -0.20 -0.23 0.02 -0.05 0.01 0.01 0.01 0.04 -0.01 0.06 0.02 0.03 0.07 0.04 0.14 -0.12 0.18 -0.02 0.11 -0.00 -0.18 0.02 -0.27 -0.15 0.12 -0.17 0.06 0.03 -0.16 0.02 -0.00 -0.19 -0.11 -0.04 -0.08 0.04 -0.09 0.10 -0.05 -0.06 -0.02 0.37 -0.25 0.23 0.13 -0.09 0.02 0.15 -0.17 -0.01 0.05 -0.05 0.04 -0.02 -0.06 -0.15 -0.00 -0.05 -0.10 0.02 0.01 -0.00 -0.04 0.30 0.09 0.03 0.05 0.09 0.02 0.01 0.07 0.06 -0.06 -0.06 -0.01 -0.11 -0.02 0.23 0.04 0.22 0.09 -0.10 -0.08 0.03 0.35 0.04 -0.04 0.25 0.03 -0.07 -0.01 -0.07 -0.03 0.03 -0.08 -0.13 -0.04 -0.05 -0.11 -0.04 0.20 -0.18 0.03 0.26 -0.07 -0.17 0.24 0.10 -0.21 -0.07 0.10 -0.32 -0.15 -0.08 -0.11 -0.04 0.00 -0.10 0.13 -0.00 -0.11 0.13 0.02 -0.09 0.15 -0.04 -0.06 -0.02 -0.07 0.18 0.19 -0.06 0.11 0.17 0.11 0.05 -0.11 0.04 -0.00 -0.06 0.19 0.20 0.33 0.15 0.03 -0.18 -0.03 -0.04 -0.02 -0.05 -0.07 -0.01 0.13 0.02 0.05 0.19 0.07 0.02 0.14 0.02 0.06 -0.02 0.01 -0.11 -0.01 0.03 -0.08 -0.27 0.17 -0.22 -0.12 -0.13 -0.12 -0.23 -0.09 -0.25 -0.27 -0.09 -0.08 0.33 0.17 -0.05 0.30 0.17 -0.18 0.25 0.10 -0.09 0.01 -0.05 -0.18 0.01 0.01 0.05 -0.01 0.03 0.04 0.01 0.01 -0.02 -0.00 -0.01 0.02 0.24 -0.05 0.27 0.01 0.01 -0.02 -0.13 -0.04 -0.12 -0.12 0.00 -0.02 -0.24 -0.07 0.19 -0.22 -0.04 0.33 -0.04 -0.07 0.10 -0.01 -0.01 -0.02 -0.06 0.01 -0.12 -0.11 0.18 -0.09 0.02 -0.08 -0.02 -0.11 0.01 -0.15 -0.07 -0.05 0.01 0.07 0.01 0.10 0.04 -0.01 -0.01 0.05 -0.02 0.04 0.10 -0.16 -0.08 0.04 0.11 0.01 0.08 0.01 -0.02 0.01 -0.17 -0.02 -0.07 -0.23 0.02 0.19 0.17 0.03 0.05 -0.22 -0.05 0.22 -0.12 -0.13 0.22 -0.15 -0.19 -0.11 -0.00 -0.13 -0.10 0.00 -0.22 -0.20 0.04 -0.11 -0.05 0.10 0.25 0.02 -0.05 0.11 0.13 0.24 0.26 -0.22 0.10 -0.07 0.08 -0.18 0.16 -0.11 0.04 -0.10 -0.02 -0.03 0.02 -0.03 -0.06 -0.05 -0.02 -0.03 -0.02 -0.02 -0.02 0.04 0.00 0.02 -0.05 0.04 0.04 -0.00 -0.02 0.01 0.03 0.07 -0.02 0.17 0.10 -0.02 0.07 -0.03 0.24 -0.12 -0.03 -0.00 0.04 -0.04 -0.01 0.06 -0.07 -0.01 -0.09 0.15 0.19 0.04 0.11 -0.13 -0.16 0.13 -0.03 0.06 0.04 0.05 0.00 -0.53 0.56 -0.27 0.02 -0.02 0.01 -0.11 0.12 -0.07 -0.01 0.01 -0.00 0.01 -0.04 0.02 0.02 -0.05 0.03 -0.00 -0.06 -0.09 0.06 -0.06 -0.00 -0.07 0.02 -0.07 -0.05 -0.01 -0.07 0.00 -0.03 -0.01 -0.02 -0.02 -0.06 0.38 -0.05 0.30 -0.03 -0.15 0.13 0.02 0.01 -0.01 -0.02 -0.04 0.11 0.00 0.00 -0.01 0.01 0.00 -0.08 -0.05 0.04 0.01 -0.00 0.04 0.01 -0.00 0.04 -0.00 0.20 -0.11 0.10 0.04 -0.01 0.06 -0.46 0.49 -0.31 -0.11 0.04 0.12 0.03 -0.06 0.02 0.06 -0.12 0.04 0.07 -0.05 -0.11 0.00 -0.04 0.03 -0.00 0.09 -0.11 0.06 0.08 -0.07 -0.08 0.00 0.09 -0.04 0.04 0.04 0.51 -0.01 0.34 -0.08 0.06 0.04 -0.01 0.01 0.03 0.05 0.12 0.01 0.01 -0.01 0.03 0.18 0.13 -0.05 0.01 -0.01 0.03 -0.02 -0.03 -0.05 0.01 -0.04 0.00 0.06 -0.15 0.01 0.00 0.02 -0.03 0.39 -0.44 0.20 -0.04 0.09 -0.08 -0.00 -0.02 -0.00 0.01 -0.05 0.01 0.06 0.05 0.09 -0.09 0.07 0.01 0.20 0.11 -0.01 0.20 -0.01 -0.10 -0.10 -0.08 0.11 0.01 0.00 -0.01 -0.13 0.29 -0.46 -0.08 0.06 -0.02 -0.10 -0.01 0.04 -0.15 -0.09 0.04 -0.00 0.01 -0.01 -0.00 -0.00 -0.11 -0.05 0.07 0.00 0.05 0.09 -0.03 0.05 0.09 -0.07 0.38 -0.15 0.12 -0.04 -0.13 -0.05 -0.31 0.28 -0.15 0.01 -0.10 -0.12 -0.01 -0.02 -0.01 -0.03 0.02 -0.06 -0.05 -0.04 0.01 -0.09 -0.01 0.07 -0.07 -0.03 0.03 -0.07 -0.08 0.01 0.07 -0.08 -0.09 0.01 -0.08 -0.15 0.15 -0.03 0.17 0.03 -0.29 0.11 -0.16 -0.06 0.12 -0.06 0.11 0.07 -0.02 0.01 -0.05 -0.25 -0.18 -0.08 -0.04 0.15 -0.06 0.12 0.20 0.01 0.15 0.15 -0.07 0.28 0.18 0.05 0.06 0.01 -0.01 0.37 -0.43 0.13 -0.01 0.03 0.02 -0.02 0.02 -0.00 0.02 -0.08 0.02 0.06 0.07 -0.02 -0.02 0.02 0.00 0.04 -0.00 0.03 -0.09 -0.01 -0.10 -0.02 0.04 -0.04 -0.15 0.01 -0.08 -0.02 0.05 -0.07 -0.17 -0.48 0.59 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.02 -0.03 0.01 0.42 0.32 -0.09 0.05 -0.10 -0.02 0.02 -0.01 0.01 0.01 -0.01 -0.00 -0.04 0.04 -0.02 -0.00 -0.00 -0.01 0.01 -0.04 -0.02 -0.01 -0.03 0.02 -0.01 0.03 -0.01 0.03 -0.07 0.02 0.06 0.08 -0.04 -0.01 0.02 -0.00 -0.04 -0.03 0.01 0.01 0.00 0.09 0.04 -0.04 0.00 0.11 -0.02 0.01 -0.10 -0.06 0.01 0.13 0.27 -0.39 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.03 -0.05 0.02 0.60 0.46 -0.19 0.02 -0.11 0.00 -0.02 0.06 -0.01 -0.00 0.03 -0.01 0.19 -0.11 0.09 0.01 0.01 0.01 0.01 0.01 0.02 0.02 0.00 0.01 0.00 -0.01 0.00 -0.05 0.10 -0.07 -0.09 -0.06 0.06 -0.00 -0.05 0.01 -0.00 0.00 0.01 0.01 -0.12 -0.07 0.00 -0.01 -0.01 0.23 0.03 0.05 0.11 0.10 -0.06 -0.17 0.16 0.15 0.00 -0.01 -0.00 0.01 0.00 0.01 0.01 0.01 -0.04 0.01 0.07 0.63 0.23 -0.50 -0.09 -0.03 0.04 -0.00 -0.04 0.09 0.06 0.05 -0.17 0.07 0.00 0.01 0.00 0.01 -0.06 -0.04 -0.05 -0.00 0.05 -0.00 0.01 -0.01 0.02 -0.02 0.03 0.04 0.04 0.03 0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.03 -0.22 -0.16 0.02 -0.02 -0.02 0.44 0.04 0.17 0.15 0.19 -0.16 -0.30 0.37 0.25 0.00 -0.01 -0.00 0.03 0.03 -0.02 -0.00 -0.00 0.02 -0.01 -0.04 -0.31 -0.12 0.24 0.05 -0.01 -0.02 -0.00 -0.02 -0.01 -0.01 -0.05 0.05 -0.03 0.01 0.02 0.01 -0.03 -0.19 -0.20 -0.15 -0.06 0.19 -0.00 -0.00 0.00 0.02 -0.03 0.04 0.03 0.01 -0.04 0.02 0.05 -0.02 -0.01 0.00 0.02 -0.06 0.13 0.05 0.01 -0.03 -0.03 0.26 -0.04 0.19 -0.04 -0.13 0.18 -0.25 0.17 0.27 0.00 0.01 0.00 -0.06 -0.09 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 -0.06 0.01 0.03 -0.01 -0.00 -0.01 -0.04 -0.01 -0.09 0.08 0.06 0.00 -0.00 -0.03 -0.02 0.10 0.38 0.43 0.28 0.15 -0.40 0.01 0.01 0.00 -0.04 -0.02 -0.15 -0.03 -0.02 -0.02 -0.15 -0.20 0.08 -0.01 -0.00 0.01 0.04 -0.10 0.00 -0.00 -0.01 0.01 0.06 0.09 -0.17 0.08 0.07 -0.03 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.02 -0.05 -0.03 -0.01 -0.01 0.01 0.00 -0.01 -0.11 0.14 0.22 -0.07 0.04 0.02 -0.00 -0.00 0.27 0.48 -0.43 -0.46 0.00 -0.00 -0.01 -0.00 0.03 0.11 0.13 0.07 0.06 -0.12 -0.00 -0.00 0.01 0.05 -0.21 -0.01 0.13 0.04 -0.24 -0.08 -0.10 0.05 0.04 0.02 -0.02 -0.18 0.47 0.05 0.01 -0.03 -0.01 0.09 -0.09 0.17 -0.40 -0.35 0.20 -0.11 0.07 0.10 -0.00 0.00 0.00 0.02 0.03 -0.03 -0.00 0.01 -0.00 -0.07 -0.04 0.05 0.05 0.02 -0.03 0.01 0.02 -0.01 0.03 0.06 0.15 -0.07 -0.16 0.02 -0.01 0.01 0.01 -0.06 -0.16 -0.20 -0.05 -0.15 0.21 -0.00 0.01 -0.01 -0.05 0.20 0.01 -0.24 -0.21 -0.24 0.39 -0.47 -0.02 0.02 0.00 0.02 0.01 0.03 0.02 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.11 -0.00 -0.06 -0.01 -0.00 0.02 -0.01 0.01 -0.01 0.09 0.29 0.50 -0.00 -0.01 0.00 0.05 0.03 -0.07 -0.03 0.02 0.02 0.00 -0.00 0.00 -0.04 0.03 -0.03 0.01 0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.03 -0.01 -0.14 0.15 -0.08 0.03 -0.01 0.01 -0.21 0.47 -0.29 -0.45 -0.29 0.26 -0.14 0.11 0.03 0.02 0.02 -0.02 0.05 0.13 0.08 -0.00 -0.00 -0.01 0.00 -0.06 0.13 -0.06 -0.12 0.11 -0.06 0.01 0.07 -0.00 0.01 0.01 0.00 -0.03 -0.18 -0.00 -0.02 0.02 0.12 0.06 -0.11 0.15 0.18 -0.07 -0.01 -0.00 -0.00 0.09 -0.11 0.01 0.06 0.01 0.01 -0.00 0.00 0.00 -0.03 -0.02 -0.05 0.04 -0.09 0.07 0.01 -0.01 -0.02 0.08 0.33 0.41 -0.10 -0.05 0.16 0.16 0.21 -0.12 0.00 0.01 -0.01 0.00 0.09 0.04 -0.00 -0.01 0.00 0.06 0.07 -0.14 -0.05 -0.09 0.09 -0.01 -0.02 0.02 -0.00 -0.01 -0.01 -0.15 -0.24 0.10 0.00 0.00 -0.01 0.02 0.01 -0.09 -0.34 -0.21 0.16 0.03 0.00 0.00 -0.26 0.32 0.01 -0.18 -0.13 -0.02 -0.00 0.02 -0.01 0.03 -0.09 -0.03 0.07 -0.13 0.09 -0.01 -0.01 -0.02 0.08 0.14 0.32 0.11 0.17 0.42 0.06 0.07 -0.05 0.01 -0.01 -0.01 0.03 0.06 0.05 0.00 0.00 -0.01 -0.04 -0.08 0.14 -0.04 -0.07 0.04 -0.02 0.00 0.02 -0.02 -0.03 -0.01 0.25 0.40 -0.15 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.05 -0.04 0.02 0.00 0.02 -0.01 0.23 -0.13 0.21 -0.11 -0.11 -0.00 0.01 -0.02 0.02 -0.06 0.05 -0.03 -0.27 0.33 -0.14 -0.02 0.00 0.00 -0.07 -0.14 -0.24 0.17 0.24 0.49 0.34 0.10 -0.16 0.00 -0.00 -0.02 0.01 0.07 0.04 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.08 0.07 -0.01 -0.01 0.01 -0.00 -0.01 -0.02 -0.12 -0.13 0.35 -0.01 -0.01 0.00 -0.01 -0.00 0.04 0.33 0.24 -0.16 -0.00 -0.01 0.01 -0.18 0.14 -0.10 0.05 -0.05 0.03 0.00 0.01 -0.00 0.03 -0.07 -0.02 -0.06 0.04 0.01 -0.00 -0.00 -0.01 0.10 0.10 0.35 0.01 -0.01 -0.09 0.15 0.02 -0.07 -0.01 -0.00 0.01 -0.04 -0.10 -0.08 0.01 0.02 -0.01 -0.22 -0.28 0.51 0.14 0.12 -0.06 0.04 -0.02 -0.05 -0.01 0.01 -0.01 -0.07 -0.06 0.13 -0.01 -0.01 -0.01 -0.01 -0.00 0.02 0.21 0.14 -0.12 0.00 0.02 -0.01 0.16 -0.08 0.14 -0.01 -0.13 0.02 -0.01 0.01 -0.01 0.02 0.03 0.05 0.28 -0.32 0.11 0.00 -0.01 0.02 0.07 0.06 0.23 -0.09 -0.16 -0.42 0.19 0.49 -0.20 0.01 0.00 0.01 -0.08 0.02 -0.06 0.00 -0.01 0.01 0.09 0.12 -0.22 -0.07 0.00 -0.03 -0.00 0.02 -0.00 -0.01 -0.02 0.00 -0.00 -0.03 -0.12 -0.02 -0.01 -0.01 -0.00 0.00 0.06 0.36 0.23 -0.19 -0.01 -0.01 0.02 0.01 -0.03 -0.00 -0.01 -0.02 0.02 0.01 -0.00 0.01 -0.00 -0.02 -0.01 -0.18 0.22 -0.08 0.01 0.00 0.01 -0.04 -0.04 -0.14 -0.06 -0.07 -0.13 -0.13 0.09 0.02 0.01 -0.01 0.01 -0.02 -0.03 -0.03 0.00 0.02 -0.01 -0.21 -0.26 0.47 0.00 0.06 -0.09 0.04 -0.03 -0.04 0.02 0.00 -0.00 -0.17 -0.30 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.04 -0.12 -0.07 0.07 0.02 0.00 -0.01 -0.17 0.20 -0.03 0.00 -0.10 0.01 0.02 0.00 0.01 0.03 -0.09 -0.04 -0.38 0.43 -0.14 -0.00 0.01 -0.00 0.05 -0.08 0.07 0.04 -0.00 -0.14 0.00 0.02 -0.01 -0.02 0.01 -0.02 0.70 -0.12 0.63 -0.01 0.00 -0.03 0.03 -0.02 0.05 -0.07 -0.02 -0.02 -0.09 -0.04 0.15 0.00 0.00 0.00 -0.02 -0.03 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.04 0.03 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.02 -0.06 -0.07 -0.02 -0.01 0.03 0.00 0.00 0.02 -0.11 -0.16 -0.38 -0.05 -0.06 -0.12 0.30 0.36 -0.20 -0.01 0.00 0.00 0.02 -0.04 0.01 0.00 0.01 -0.01 -0.07 -0.09 0.16 0.04 0.04 -0.02 0.01 -0.02 -0.01 -0.01 -0.04 0.01 0.27 0.41 -0.15 0.01 0.01 0.01 -0.00 -0.01 -0.05 -0.19 -0.11 0.10 0.01 0.00 0.00 -0.17 0.20 -0.02 -0.10 -0.13 0.01 -0.01 -0.01 -0.00 -0.04 0.08 0.03 0.16 -0.17 0.04 -0.00 0.00 0.01 -0.07 -0.10 -0.25 -0.02 -0.02 -0.03 0.23 0.21 -0.15 0.00 0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 0.04 0.04 -0.07 -0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 -0.02 -0.20 -0.25 0.24 0.01 0.01 0.00 0.00 -0.00 -0.03 -0.24 -0.18 0.13 -0.00 0.02 -0.01 0.50 -0.40 0.29 -0.12 -0.04 -0.02 0.00 0.01 -0.00 0.02 -0.05 -0.01 -0.03 0.03 0.00 0.00 0.00 -0.00 0.01 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.06 -0.01 0.00 0.01 -0.00 0.02 -0.10 -0.05 -0.03 0.02 -0.00 0.39 0.05 0.16 -0.06 -0.06 0.05 0.19 -0.30 -0.11 -0.00 -0.01 -0.01 0.01 0.03 0.05 0.00 -0.01 -0.01 0.04 0.04 0.15 -0.11 0.14 0.03 -0.02 -0.04 -0.03 -0.03 0.25 0.55 0.31 0.35 -0.02 0.00 -0.00 -0.00 0.01 0.02 0.02 -0.02 -0.01 0.03 -0.00 -0.00 0.00 -0.01 0.03 -0.02 0.02 0.01 -0.01 0.00 0.02 -0.01 -0.00 -0.02 0.00 -0.04 0.23 0.11 0.03 -0.02 0.00 -0.37 -0.05 -0.16 0.12 0.13 -0.10 -0.18 0.28 0.11 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.03 -0.03 0.11 0.13 0.44 -0.32 0.44 0.10 -0.00 -0.01 -0.01 -0.02 0.09 0.17 0.09 0.11 -0.01 -0.00 0.00 0.00 -0.01 -0.03 -0.04 0.04 0.01 -0.04 -0.00 -0.01 0.01 -0.06 0.15 -0.04 0.12 0.07 -0.06 0.03 -0.01 -0.01 -0.01 -0.05 0.00 -0.11 0.55 0.26 -0.01 -0.00 -0.00 0.13 0.03 0.02 0.29 0.31 -0.24 0.04 -0.09 -0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.01 0.02 0.02 -0.05 -0.06 -0.21 0.14 -0.21 -0.04 -0.01 -0.01 -0.01 -0.00 0.06 0.12 0.08 0.08 -0.00 -0.01 0.01 0.02 -0.07 -0.14 -0.20 0.21 0.05 -0.21 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.01 0.08 -0.08 -0.00 -0.00 0.00 0.00 -0.01 -0.03 -0.02 -0.03 0.01 -0.00 0.35 0.05 0.15 -0.01 -0.01 0.02 0.16 -0.26 -0.09 -0.00 0.01 0.01 -0.01 -0.04 -0.10 0.01 -0.02 -0.02 0.07 0.09 0.29 -0.21 0.31 0.07 0.01 0.02 0.02 0.02 -0.16 -0.33 -0.20 -0.22 0.01 -0.01 0.01 0.03 -0.08 -0.18 -0.25 0.26 0.09 -0.27 -0.00 -0.01 0.01 -0.06 0.16 -0.05 0.13 0.07 -0.07 -0.05 0.01 0.01 -0.00 -0.02 -0.00 -0.04 0.28 0.15 -0.02 0.01 -0.00 0.24 0.04 0.09 0.12 0.15 -0.13 0.10 -0.17 -0.05 0.00 -0.00 -0.00 0.00 0.01 0.04 0.00 -0.01 -0.01 0.04 0.04 0.13 -0.09 0.14 0.03 0.00 0.01 0.01 0.02 -0.10 -0.19 -0.12 -0.12 0.01 0.02 -0.01 -0.05 0.12 0.26 0.37 -0.39 -0.13 0.40 -0.02 -0.05 0.03 -0.23 0.60 -0.18 0.52 0.30 -0.27 -0.03 0.02 0.00 0.00 0.02 0.00 0.06 -0.23 -0.09 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.11 -0.11 0.09 -0.02 0.04 0.01 0.00 -0.00 -0.00 0.00 0.02 0.04 0.00 -0.00 0.00 0.02 0.01 -0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.01 -0.00 -0.00 0.00 0.01 -0.02 -0.04 -0.05 0.06 0.02 -0.06 0.00 0.00 -0.00 0.02 -0.03 0.03 -0.05 -0.04 -0.01 -0.56 0.39 0.10 -0.00 -0.00 0.00 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.03 0.00 0.01 0.01 0.01 -0.01 0.01 -0.02 -0.01 0.03 -0.04 -0.04 0.08 0.26 0.64 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.04 -0.09 -0.04 -0.05 0.00 -0.01 0.00 0.01 -0.02 -0.05 -0.07 0.10 -0.00 -0.07 0.00 0.00 -0.00 -0.03 -0.01 0.01 0.02 -0.02 0.01 -0.06 -0.03 -0.14 0.01 0.00 -0.01 -0.10 -0.06 0.10 0.00 -0.01 -0.00 -0.04 0.14 0.06 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.01 0.01 0.13 -0.07 0.02 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.04 0.00 0.09 -0.04 -0.04 0.01 0.66 0.61 -0.27 -0.03 0.01 0.07 0.00 0.00 0.00 0.01 0.00 -0.00 -0.02 -0.03 -0.03 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.05 0.06 -0.01 -0.01 -0.01 -0.02 -0.04 -0.03 0.04 0.61 0.38 -0.60 -0.00 0.01 0.00 0.05 -0.16 -0.07 -0.04 0.05 0.05 0.03 0.01 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.05 -0.01 -0.01 0.00 0.13 0.12 -0.06 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.08 0.11 0.10 -0.01 -0.00 0.00 0.12 0.03 -0.04 0.01 -0.02 0.00 0.05 0.02 0.11 -0.00 -0.00 0.00 0.03 0.02 -0.03 0.01 -0.04 -0.02 -0.18 0.60 0.27 -0.00 0.02 0.01 -0.04 -0.04 -0.03 0.01 -0.01 -0.00 -0.26 0.15 -0.04 0.01 0.00 0.02 0.02 -0.02 0.01 -0.11 -0.02 -0.25 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.02 -0.05 -0.03 0.02 0.26 0.36 0.35 0.01 0.02 -0.01 -0.29 -0.06 0.10 0.16 -0.20 0.04 -0.11 -0.08 -0.32 0.01 0.01 -0.01 -0.12 -0.07 0.12 -0.01 0.02 0.01 0.10 -0.34 -0.15 0.01 -0.00 -0.01 0.02 0.02 0.02 0.02 -0.00 0.02 -0.22 0.13 -0.03 -0.01 -0.00 -0.02 -0.02 0.02 -0.01 0.11 0.02 0.24 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.02 -0.03 -0.06 -0.03 0.02 0.28 0.39 0.37 -0.01 -0.01 0.01 0.34 0.08 -0.13 -0.12 0.15 -0.03 0.23 0.14 0.62 0.01 0.00 -0.01 -0.10 -0.06 0.10 -0.01 0.02 0.01 0.11 -0.37 -0.16 0.01 -0.00 -0.01 0.02 0.02 0.02 -0.00 -0.02 -0.04 -0.24 0.13 -0.05 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 0.00 0.07 -0.01 -0.01 0.00 0.15 0.14 -0.07 -0.01 -0.00 0.02 -0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.09 0.12 0.12 0.03 0.00 -0.01 -0.41 -0.10 0.15 -0.01 0.03 -0.01 0.11 0.06 0.27 -0.00 -0.00 0.00 0.05 0.03 -0.05 0.01 -0.02 -0.01 -0.08 0.27 0.12 -0.00 0.00 0.00 -0.02 -0.02 -0.02 0.02 -0.02 -0.01 -0.37 0.21 -0.06 -0.01 -0.01 -0.03 -0.05 0.05 -0.02 0.24 0.03 0.53 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.01 0.02 0.01 0.01 0.01 0.02 0.01 -0.00 -0.12 -0.17 -0.16 0.01 -0.00 -0.00 -0.08 -0.02 0.03 -0.02 0.03 -0.01 0.09 0.08 0.27 0.00 0.00 -0.00 -0.02 -0.01 0.02 0.00 -0.01 -0.00 -0.04 0.14 0.06 -0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.05 0.02 -0.02 0.64 -0.37 0.09 -0.01 -0.00 -0.02 -0.03 0.03 -0.01 0.17 0.02 0.37 0.01 0.00 -0.00 -0.09 -0.08 0.04 0.01 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.01 0.00 0.17 0.24 0.23 -0.03 -0.02 0.02 0.59 0.13 -0.21 -0.18 0.22 -0.04 -0.14 -0.10 -0.38 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.01 -0.00 -0.03 0.12 0.05 -0.00 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.02 -0.09 0.06 -0.00 -0.01 -0.00 -0.03 -0.03 0.03 -0.02 0.22 0.03 0.49 0.00 0.00 -0.00 -0.07 -0.06 0.03 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.04 0.00 -0.30 -0.09 0.12 -0.51 0.72 -0.15 -0.05 -0.03 -0.13 0.00 0.00 -0.01 -0.07 -0.04 0.07 -0.00 0.00 0.00 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.01 -0.06 -0.01 -0.15 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.06 0.08 0.08 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.01 -0.05 -0.03 -0.03 -0.04 0.06 0.02 0.06 -0.12 -0.09 0.78 0.35 0.47 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.02 0.02 0.06 0.00 0.00 -0.00 -0.03 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.02 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.11 0.23 0.18 0.07 0.03 0.04 0.00 -0.00 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.05 -0.03 0.03 0.72 0.37 -0.47 0.02 0.04 0.06 -0.00 -0.00 0.00 0.02 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.05 0.01 -0.64 0.75 -0.09 -0.02 -0.03 -0.09 -0.00 0.00 0.01 0.01 0.01 -0.00 0.03 -0.03 -0.12 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 -0.04 -0.04 -0.03 -0.04 0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.34 0.69 0.53 0.11 0.05 0.07 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.02 0.01 -0.01 -0.25 -0.13 0.16 -0.02 -0.03 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.00 -0.06 -0.02 -0.03 -0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 -0.08 0.09 -0.01 -0.01 -0.01 -0.03 0.02 -0.01 -0.06 -0.04 -0.05 -0.00 -0.26 0.23 0.92 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 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 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 126.07395 1325.93942 1892.24171 2028.82255 0.99969 -0.00946 -0.02305 0.01125 0.99681 0.07903 0.02223 -0.07926 0.99661 asymmetric 1 0.06532 0.04577 0.04269 1.36110 0.95376 0.88955 447585.9 52.45 66.56 72.49 86.73 110.96 129.46 248.21 251.66 263.35 279.51 281.53 289.42 312.47 335.31 337.36 347.74 352.45 374.85 392.60 408.26 526.52 568.11 622.45 651.93 691.68 709.48 799.90 852.35 951.51 972.30 1038.15 1051.20 1063.63 1125.88 1168.67 1242.96 2296.06 2309.12 2322.56 2336.10 2341.91 2368.99 2388.69 4730.51 4790.05 4960.30 4965.60 4989.07 5027.50 5047.49 5079.60 5120.35 5506.07 5509.94 5510.81 5513.28 5520.38 0.170476 0.188412 0.189357 0.125929 -535.190804 -535.172868 -535.171923 -535.235351 118.231 59.858 133.494 0.000 0.000 0.000 0.889 2.981 40.409 0.889 2.981 30.011 116.453 53.897 63.075 1 0.594 1.982 5.443 2 0.595 1.979 4.971 3 0.595 1.977 4.802 4 0.597 1.973 4.448 5 0.599 1.964 3.963 6 0.602 1.956 3.661 7 0.626 1.876 2.408 8 0.627 1.873 2.382 9 0.631 1.863 2.297 10 0.635 1.848 2.187 11 0.636 1.846 2.173 12 0.638 1.838 2.123 13 0.646 1.815 1.982 14 0.654 1.790 1.855 15 0.654 1.788 1.844 16 0.658 1.776 1.790 17 0.660 1.771 1.767 18 0.669 1.745 1.658 19 0.676 1.723 1.578 20 0.682 1.704 1.511 21 0.739 1.542 1.097 22 0.762 1.481 0.982 23 0.794 1.399 0.850 24 0.812 1.354 0.786 25 0.837 1.293 0.708 26 0.849 1.265 0.676 27 0.911 1.127 0.532 28 0.950 1.048 0.463 0.119274e-57 -57.923453 -133.373678 0.309184e+21 20.490217 47.180469 0.265423e-71 -71.576062 -164.809974 1 0.567764e+01 0.754168 1.736535 2 0.447016e+01 0.650323 1.497423 3 0.410275e+01 0.613076 1.411659 4 0.342577e+01 0.534759 1.231327 5 0.267166e+01 0.426782 0.982702 6 0.228509e+01 0.358902 0.826403 7 0.116721e+01 0.067149 0.154616 8 0.115027e+01 0.060800 0.139997 9 0.109618e+01 0.039883 0.091834 10 0.102859e+01 0.012244 0.028193 11 0.102069e+01 0.008893 0.020478 12 0.990818e+00 -0.004006 -0.009224 13 0.911858e+00 -0.040073 -0.092271 14 0.843990e+00 -0.073663 -0.169615 15 0.838323e+00 -0.076589 -0.176352 16 0.810646e+00 -0.091169 -0.209924 17 0.798625e+00 -0.097657 -0.224864 18 0.745313e+00 -0.127662 -0.293952 19 0.707214e+00 -0.150449 -0.346422 20 0.676217e+00 -0.169914 -0.391242 21 0.498871e+00 -0.302012 -0.695408 22 0.453091e+00 -0.343815 -0.791663 23 0.401921e+00 -0.395859 -0.911499 24 0.377508e+00 -0.423074 -0.974164 25 0.347671e+00 -0.458832 -1.056499 26 0.335326e+00 -0.474533 -1.092652 27 0.280654e+00 -0.551828 -1.270632 28 0.254019e+00 -0.595133 -1.370345 0.688030e+07 6.837608 15.744173 1 0.619961e+01 0.792364 1.824487 2 0.499803e+01 0.698799 1.609044 3 0.463311e+01 0.665873 1.533228 4 0.396207e+01 0.597922 1.376767 5 0.321805e+01 0.507593 1.168775 6 0.283915e+01 0.453188 1.043504 7 0.176979e+01 0.247923 0.570863 8 0.175424e+01 0.244089 0.562037 9 0.170483e+01 0.231681 0.533466 10 0.164368e+01 0.215818 0.496938 11 0.163658e+01 0.213936 0.492607 12 0.160983e+01 0.206780 0.476128 13 0.153994e+01 0.187505 0.431747 14 0.148098e+01 0.170549 0.392703 15 0.147611e+01 0.169118 0.389408 16 0.145244e+01 0.162099 0.373247 17 0.144223e+01 0.159035 0.366192 18 0.139749e+01 0.145349 0.334679 19 0.136611e+01 0.135487 0.311969 20 0.134099e+01 0.127426 0.293410 21 0.120631e+01 0.081459 0.187565 22 0.117475e+01 0.069946 0.161058 23 0.114151e+01 0.057481 0.132356 24 0.112651e+01 0.051734 0.119123 25 0.110900e+01 0.044930 0.103454 26 0.110203e+01 0.042195 0.097157 27 0.107338e+01 0.030754 0.070814 28 0.106083e+01 0.025644 0.059048 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.807640e+06 5.907218 13.601872 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4945 2.5426 -0.4997 2.9913 -34.5083 -50.9016 -50.4035 -5.5650 -13.0042 9.1734 10.7628 -5.6305 -5.1324 -5.5650 -13.0042 9.1734 -8.1651 33.6069 -35.9784 9.3744 -20.9909 15.8061 9.9683 6.1648 20.1364 -6.3355 -667.3297 -553.6981 -408.7373 -31.5357 -72.3780 -20.2919 43.8472 -64.0091 63.0664 -172.7618 -207.2262 -164.7764 -1.7381 -19.1649 -25.9365 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.36128 8.418E-9 2.005E-5 0.1704765 0.1884124 -535.1728676 -535.1719234 -535.2353506 1.8147676,7.1138177,-8.9285853,-9.5249276,-1.2160083,6.7936559 C01 [X(H14O7)] -0.8025731 -0.8605968 0.0166276 -1.0335569 0.1278188 -0.0874577 0.1282158 -1.0113837 -0.0927274 -0.0627718 -0.0866194 -1.1362441 0.3872886 -0.0999007 0.0145137 -0.0598039 0.8614897 0.1201916 0.0258269 0.1501489 0.4416992 0.5835378 -0.0406176 -0.2024915 -0.0753455 0.365825 0.0511955 -0.2112532 0.0176906 0.6852981 0.5923659 0.007134 0.2376251 0.0120506 0.3934481 -0.036809 0.2821552 -0.0575106 0.7012272 -0.8257568 -0.0114847 -0.0273042 0.0275561 -1.1617166 -0.0368398 -0.0268642 -0.0371612 -1.0745178 0.3200443 -0.0843851 0.0147502 -0.0518684 1.1086566 -0.0621787 0.0019098 -0.0545652 0.4261993 -1.0728584 0.021176 0.00534 0.0238406 -1.0952256 0.150603 0.0111951 0.1385008 -0.6805464 0.989619 -0.0491618 -0.070184 -0.0318408 0.3867395 -0.0348631 -0.0260656 -0.0405714 0.3721132 0.2884498 0.0061605 0.008858 -0.0587103 0.3830492 0.0090629 0.0185975 0.0001014 0.4165811 0.3916529 0.0335995 0.0251647 0.0001446 0.3844412 -0.0754031 -0.0237972 -0.0685854 0.3231467 -0.9570497 -0.0910239 -0.0214328 -0.0910799 -1.1792164 -0.0528839 -0.0213683 -0.0573599 -1.1344698 0.5315644 -0.0932901 -0.1948391 -0.1014461 0.4987906 0.1614512 -0.2331247 0.1913779 0.674834 -0.659317 -0.0635268 -0.110254 -0.0707003 -1.0836235 -0.0265318 -0.0789132 -0.0393063 -1.0425122 0.2964341 0.0490635 0.0528053 0.0536079 0.4117252 -0.0140531 -0.0005791 0.0106588 0.3886266 0.3897189 0.0351984 0.1520251 0.0329218 0.4119391 -0.0231518 0.1648287 -0.0346475 0.884628 -0.9698021 -0.1304687 0.0611766 -0.0685127 -1.1444028 -0.0010942 0.0534256 -0.0243128 -1.0101232 0.3849677 0.2077383 -0.0450048 0.2169572 1.1077884 -0.0001213 -0.0485392 -0.0079553 0.391946 0.3130775 0.0314412 -0.0614319 -0.0270464 0.3918032 -0.0059259 -0.0533292 0.0258767 0.3926055 -1.0440491 -0.0785143 0.044441 -0.0488832 -0.7259432 -0.1835387 0.0285989 -0.1957974 -1.0615346 0.3891146 0.0589352 -0.0265042 0.0081913 0.2914352 0.0149967 -0.0309014 0.0450557 0.4163868 0.7045546 0.1641085 0.2302047 0.1817518 0.4043808 0.138621 0.2309692 0.1249815 0.6246564 75.1487522|-0.5557866|77.3943117|0.799094|2.5267337|75.6334279 0.000028666 -0.000007720 0.000001181 -0.000003227 -0.000004014 -0.000014858 -0.000013494 0.000007932 0.000019362 -0.000031690 0.000019770 -0.000026388 0.000036438 -0.000008656 -0.000006525 -0.000019200 -0.000014012 -0.000000242 -0.000001279 0.000025855 0.000011468 0.000018303 -0.000019683 -0.000000091 -0.000019576 -0.000005099 -0.000006625 0.000001047 -0.000024121 -0.000017276 0.000022797 -0.000005332 0.000015100 -0.000018300 0.000003067 0.000015341 -0.000025163 0.000012402 -0.000008135 0.000036247 -0.000002544 -0.000004185 0.000015048 -0.000009860 0.000020153 -0.000002947 -0.000012360 -0.000032792 0.000014585 0.000032730 0.000010375 0.000006576 0.000005109 0.000029299 0.000029873 -0.000037568 0.000035050 -0.000026517 0.000035008 -0.000013112 -0.000048186 0.000009094 -0.000027101 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:.0581,1.1538,-1.7659;.0368,.2134,-2.0385;-.6341,1.2267,-1.0792;1.4121,.9809,-.4979;-1.6975,1.2028,.4489;-1.7777,.2284,.5872;-1.6542,-1.5069,.8021;-.6947,-1.6695,.6681;-2.5967,1.5525,.4704;-2.0832,-1.9325,.0493;1.9693,.771,.2817;1.4914,1.1978,1.0238;.1098,-1.6201,-2.3025;.8016,-1.8244,-2.9437;.5063,-1.817,-1.4283;1.047,-1.7921,.3084;1.4724,-.9025,.386;1.6364,-2.4245,.7363;.3054,1.9204,2.2268;.4015,2.8804,2.25;-.4764,1.7543,1.6565; 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:.0581,1.1538,-1.7659;.0368,.2134,-2.0385;-.6341,1.2267,-1.0792;1.4121,.9809,-.4979;-1.6975,1.2028,.4489;-1.7777,.2284,.5872;-1.6542,-1.5069,.8021;-.6947,-1.6695,.6681;-2.5967,1.5525,.4704;-2.0832,-1.9325,.0493;1.9693,.771,.2817;1.4914,1.1978,1.0238;.1098,-1.6201,-2.3025;.8016,-1.8244,-2.9437;.5063,-1.817,-1.4283;1.047,-1.7921,.3084;1.4724,-.9025,.386;1.6364,-2.4245,.7363;.3054,1.9204,2.2268;.4015,2.8804,2.25;-.4764,1.7543,1.6565; 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/ CONF5 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 35 391.6052725415 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) -0.0184766723 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979416 0.000000 0.977712 1.548259 0.000000 1.863045 2.203205 2.141331 0.000000 2.826544 3.189610 1.861806 3.258058 0.000000 3.124681 3.191718 2.254210 3.452340 0.987488 0.000000 4.074981 3.726590 3.471618 4.157014 2.732977 1.752875 0.000000 3.802913 3.377297 3.383009 3.580891 3.050232 2.186654 0.982306 0.000000 3.493925 3.875944 2.521724 4.163443 0.965011 1.561285 3.218423 3.746720 0.000000 4.171995 3.668528 3.654318 4.583068 3.184178 2.247725 0.965391 1.542738 3.547775 0.000000 2.826968 3.070673 2.972792 0.980972 3.695884 3.798411 4.311481 3.633496 4.636168 4.877072 0.000000 3.136693 3.530335 2.990275 1.539161 3.240353 3.437737 4.154450 3.623184 4.140596 4.850475 0.980437 0.000000 2.825805 1.853789 3.186485 3.423098 4.336436 3.915315 3.572461 3.077988 5.007892 3.230705 3.981595 4.573182 0.000000 3.287886 2.357331 3.853164 3.771540 5.188370 4.830571 4.490272 3.912570 5.882879 4.158339 4.301515 5.035007 0.965193 0.000000 3.023339 2.171448 3.269003 3.084504 4.183282 3.669179 3.120675 2.420603 4.958562 2.983688 3.429588 4.009063 0.979897 1.543899 0.000000 3.736154 3.248131 3.723523 2.910811 4.064674 3.484151 2.760694 1.782713 4.948638 3.144055 2.724117 3.106303 2.779296 3.261466 1.819064 0.000000 3.295303 3.030567 3.334297 2.081315 3.805844 3.447146 3.211536 2.316127 4.753036 3.717108 1.748778 2.195095 3.098317 3.519481 2.249736 0.989172 0.000000 4.642923 4.149359 4.667222 3.629129 4.935118 4.326287 3.416781 2.451319 5.814350 3.814411 3.244838 3.636655 3.494581 3.820933 2.516316 0.964643 1.570469 0.000000 4.073127 4.602104 3.506279 3.087319 2.772674 3.144977 4.197174 4.039492 3.412066 5.029174 2.805910 1.837396 5.752219 6.403482 5.231512 4.244218 3.566422 4.782473 0.000000 4.384768 5.063356 3.858917 3.490022 3.234874 3.814119 5.056760 4.940242 3.730868 5.846521 3.283526 2.349987 6.408167 7.019273 5.967125 5.100884 4.351034 5.653208 0.965067 0.000000 3.515485 4.036182 2.790588 2.967445 1.803773 2.272728 3.571048 3.570280 2.437825 4.331019 2.972890 2.140607 5.234809 5.966758 4.820342 4.088398 3.531328 4.772132 0.981872 1.546349 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:.2855,-.8492,1.9039;1.1726,-.6165,1.5602;-.2615,-.058,1.7287;-.3228,-1.7101,.3677;-1.3076,1.3212,1.0433;-.6664,1.7249,.41;.5131,2.191,-.7999;.7851,1.3252,-1.1758;-1.6439,2.0461,1.5843;1.2978,2.5178,-.3421;-.6362,-1.9556,-.5288;-1.4732,-1.4535,-.6221;2.7351,-.1986,.6544;3.3519,-.938,.721;2.3399,-.2761,-.2389;1.2243,-.3289,-1.6748;.5287,-.9676,-1.3803;1.4615,-.5677,-2.5788;-2.8795,-.2714,-.5939;-3.6141,-.6433,-.0904;-2.4327,.3479,.0232; 1.3611038 0.9537583 0.8895510 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= 2.99D-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 -535.361279986737 -535.361279986738 -0.000000000001 -535.361279987 2 5.335116535014e+02 -2.049095022245e+03 5.886268241169e+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. PT58.800S Mon Apr 24 16:42:34 2023 -19.13007 -19.12908 -19.12566 -19.12421 -19.12307 -19.11387 -19.11188 -1.02835 -1.01999 -1.01407 -1.01114 -1.00365 -1.00096 -0.98984 -0.54618 -0.54223 -0.53105 -0.52977 -0.52822 -0.52138 -0.51858 -0.43021 -0.42699 -0.41042 -0.40196 -0.39348 -0.39006 -0.37275 -0.33102 -0.32886 -0.32434 -0.32299 -0.32023 -0.31891 -0.31137 0.00739 0.04275 0.05452 0.06084 0.08135 0.08998 0.10620 0.11381 0.11897 0.13349 0.14849 0.14997 0.15451 0.15873 0.16148 0.17028 0.17769 0.18671 0.19845 0.21006 0.21439 0.21756 0.22578 0.23761 0.23852 0.25548 0.25957 0.26758 0.26927 0.27233 0.27903 0.28244 0.28538 0.28929 0.30121 0.34001 0.37219 0.37790 0.42713 0.45517 0.46242 0.48276 0.51021 0.51929 0.52910 0.54269 0.54638 0.54824 0.57248 0.59160 0.59453 0.61921 0.62430 0.63335 0.64007 0.68855 0.89983 0.93452 0.94884 0.96595 0.98418 0.99752 1.00749 1.01512 1.03016 1.03682 1.05503 1.05929 1.06384 1.07308 1.07584 1.08450 1.09025 1.09521 1.10440 1.11183 1.13892 1.22100 1.22925 1.26313 1.26945 1.27775 1.28164 1.30863 1.31420 1.33755 1.35814 1.36287 1.36948 1.37527 1.41666 1.42425 1.44941 1.45376 1.47557 1.51152 1.53524 1.55511 1.57843 1.59113 1.59852 1.61058 1.63488 1.65156 1.68470 1.71482 1.72203 1.72850 1.76433 1.78372 1.81011 1.84945 2.01962 2.03033 2.03575 2.05240 2.05444 2.21399 2.25229 2.26078 2.30648 2.32386 2.34947 2.36809 2.40019 2.45223 2.53928 2.56026 2.57304 2.59305 2.61643 2.66973 2.69083 2.70351 2.72486 2.74023 2.76006 2.77883 2.81015 2.83926 3.06545 3.07731 3.08190 3.09252 3.10576 3.10790 3.12666 3.13532 3.14602 3.15274 3.16689 3.17331 3.18386 3.21214 3.29126 3.31252 3.32213 3.32519 3.33580 3.35664 3.36325 3.67982 3.69094 3.70440 3.71680 3.73824 3.74434 3.78382 3.89711 3.89830 3.91187 3.92404 3.93141 3.94184 3.95234 4.99693 5.00439 5.01242 5.01825 5.03648 5.04014 5.05745 5.34015 5.36997 5.40345 5.40930 5.46845 5.47690 5.48582 5.63070 5.64872 5.66423 5.67039 5.68594 5.72759 5.75457 49.87195 49.87785 49.89458 49.91266 49.92714 49.93219 49.97192 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 -0.756810 0.392368 0.377366 0.345242 -0.756448 0.422279 -0.698650 0.399972 0.344528 0.305691 -0.735514 0.388289 -0.728549 0.323115 0.399059 -0.761664 0.399680 0.350340 -0.738894 0.321107 0.407494 0.00000 1.4945 2.5426 -0.4997 2.9913 -34.5083 -50.9016 -50.4036 -5.5650 -13.0042 9.1734 10.7628 -5.6305 -5.1324 -5.5650 -13.0042 9.1734 -8.1650 33.6068 -35.9784 9.3744 -20.9909 15.8061 9.9683 6.1648 20.1364 -6.3355 -667.3300 -553.6982 -408.7374 -31.5357 -72.3780 -20.2919 43.8472 -64.0091 63.0664 -172.7619 -207.2262 -164.7764 -1.7381 -19.1648 -25.9365 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.36128 RMSD=7.935e-09 Dipole=-0.8025733,-0.8605976,0.0166288 Quadrupole=1.8147689,7.1138123,-8.9285812,-9.5249254,-1.2160099,6.7936546 PG=C01 [X(H14O7)] 0 0.0580757148 1.1538362139 -1.765857556 0 0.036751688 0.2133800607 -2.0385173496 0 -0.6341323194 1.2266816917 -1.0792257106 0 1.412069951 0.9809024599 -0.4978942754 0 -1.6974898632 1.2028279399 0.4488529056 0 -1.777744188 0.2283802734 0.5872096623 0 -1.6541608852 -1.5068799446 0.8020800483 0 -0.694718065 -1.6695043086 0.6681101651 0 -2.5966516475 1.5525263683 0.4704300255 0 -2.0832051052 -1.932543747 0.0492778229 0 1.9692735508 0.7710145681 0.2817058375 0 1.4914381506 1.1978360748 1.0238339411 0 0.1097510406 -1.6200671136 -2.302478177 0 0.8016058548 -1.8244227526 -2.9437064848 0 0.5063369359 -1.8169741553 -1.4283241429 0 1.047008457 -1.7920948344 0.3083537068 0 1.4724153754 -0.9024507063 0.3859673157 0 1.636428746 -2.4245339132 0.7363025245 0 0.3054009732 1.9204341771 2.2268263143 0 0.4015475038 2.8804202667 2.2500015258 0 -0.4763808267 1.7542857841 1.6564883081 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:.0581,1.1538,-1.7659;.0368,.2134,-2.0385;-.6341,1.2267,-1.0792;1.4121,.9809,-.4979;-1.6975,1.2028,.4489;-1.7777,.2284,.5872;-1.6542,-1.5069,.8021;-.6947,-1.6695,.6681;-2.5967,1.5525,.4704;-2.0832,-1.9325,.0493;1.9693,.771,.2817;1.4914,1.1978,1.0238;.1098,-1.6201,-2.3025;.8016,-1.8244,-2.9437;.5063,-1.817,-1.4283;1.047,-1.7921,.3084;1.4724,-.9025,.386;1.6364,-2.4245,.7363;.3054,1.9204,2.2268;.4015,2.8804,2.25;-.4764,1.7543,1.6565; 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/ CONF5 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 35 391.6052725415 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) -0.0184766723 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979416 0.000000 0.977712 1.548259 0.000000 1.863045 2.203205 2.141331 0.000000 2.826544 3.189610 1.861806 3.258058 0.000000 3.124681 3.191718 2.254210 3.452340 0.987488 0.000000 4.074981 3.726590 3.471618 4.157014 2.732977 1.752875 0.000000 3.802913 3.377297 3.383009 3.580891 3.050232 2.186654 0.982306 0.000000 3.493925 3.875944 2.521724 4.163443 0.965011 1.561285 3.218423 3.746720 0.000000 4.171995 3.668528 3.654318 4.583068 3.184178 2.247725 0.965391 1.542738 3.547775 0.000000 2.826968 3.070673 2.972792 0.980972 3.695884 3.798411 4.311481 3.633496 4.636168 4.877072 0.000000 3.136693 3.530335 2.990275 1.539161 3.240353 3.437737 4.154450 3.623184 4.140596 4.850475 0.980437 0.000000 2.825805 1.853789 3.186485 3.423098 4.336436 3.915315 3.572461 3.077988 5.007892 3.230705 3.981595 4.573182 0.000000 3.287886 2.357331 3.853164 3.771540 5.188370 4.830571 4.490272 3.912570 5.882879 4.158339 4.301515 5.035007 0.965193 0.000000 3.023339 2.171448 3.269003 3.084504 4.183282 3.669179 3.120675 2.420603 4.958562 2.983688 3.429588 4.009063 0.979897 1.543899 0.000000 3.736154 3.248131 3.723523 2.910811 4.064674 3.484151 2.760694 1.782713 4.948638 3.144055 2.724117 3.106303 2.779296 3.261466 1.819064 0.000000 3.295303 3.030567 3.334297 2.081315 3.805844 3.447146 3.211536 2.316127 4.753036 3.717108 1.748778 2.195095 3.098317 3.519481 2.249736 0.989172 0.000000 4.642923 4.149359 4.667222 3.629129 4.935118 4.326287 3.416781 2.451319 5.814350 3.814411 3.244838 3.636655 3.494581 3.820933 2.516316 0.964643 1.570469 0.000000 4.073127 4.602104 3.506279 3.087319 2.772674 3.144977 4.197174 4.039492 3.412066 5.029174 2.805910 1.837396 5.752219 6.403482 5.231512 4.244218 3.566422 4.782473 0.000000 4.384768 5.063356 3.858917 3.490022 3.234874 3.814119 5.056760 4.940242 3.730868 5.846521 3.283526 2.349987 6.408167 7.019273 5.967125 5.100884 4.351034 5.653208 0.965067 0.000000 3.515485 4.036182 2.790588 2.967445 1.803773 2.272728 3.571048 3.570280 2.437825 4.331019 2.972890 2.140607 5.234809 5.966758 4.820342 4.088398 3.531328 4.772132 0.981872 1.546349 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:.2855,-.8492,1.9039;1.1726,-.6165,1.5602;-.2615,-.058,1.7287;-.3228,-1.7101,.3677;-1.3076,1.3212,1.0433;-.6664,1.7249,.41;.5131,2.191,-.7999;.7851,1.3252,-1.1758;-1.6439,2.0461,1.5843;1.2978,2.5178,-.3421;-.6362,-1.9556,-.5288;-1.4732,-1.4535,-.6221;2.7351,-.1986,.6544;3.3519,-.938,.721;2.3399,-.2761,-.2389;1.2243,-.3289,-1.6748;.5287,-.9676,-1.3803;1.4615,-.5677,-2.5788;-2.8795,-.2714,-.5939;-3.6141,-.6433,-.0904;-2.4327,.3479,.0232; 1.3611038 0.9537583 0.8895510 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= 2.99D-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 -535.361279986737 -535.361279986743 -0.000000000006 -535.361279987 2 5.335116535014e+02 -2.049095022245e+03 5.886268241169e+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 7.7925 159.11 0.0401 0.000 35 36 0.68980 -535.074909538 2 Singlet-A 7.9808 155.35 0.0775 0.000 31 36 -0.11173 32 36 -0.12341 33 36 0.13560 34 36 0.65564 3 Singlet-A 7.9945 155.09 0.0192 0.000 31 36 -0.17518 32 36 -0.15805 33 36 0.59535 33 37 0.17704 34 36 -0.19289 4 Singlet-A 8.0413 154.18 0.0173 0.000 31 36 0.22886 32 36 0.57802 32 37 -0.12295 33 36 0.23271 5 Singlet-A 8.0651 153.73 0.0983 0.000 31 36 0.60320 32 36 -0.28383 32 37 0.10107 6 Singlet-A 8.1621 151.90 0.0127 0.000 29 36 -0.12718 29 37 0.11907 30 36 0.66181 7 Singlet-A 8.2704 149.91 0.2320 0.000 29 36 0.66243 30 36 0.11502 30 37 0.10622 8 Singlet-A 8.8480 140.13 0.0001 0.000 35 37 0.69022 9 Singlet-A 8.9321 138.81 0.0200 0.000 33 36 -0.21655 33 37 0.60234 33 38 -0.16541 33 40 0.13789 10 Singlet-A 9.0362 137.21 0.0054 0.000 28 36 0.10643 31 37 -0.11344 32 37 0.23405 32 39 0.10424 33 37 0.10774 34 37 0.57751 35 38 -0.10848 35 39 -0.11722 11 Singlet-A 9.0674 136.74 0.0160 0.000 32 36 0.13786 32 37 0.52586 32 39 0.17284 34 37 -0.31795 12 Singlet-A 9.1595 135.36 0.0054 0.000 30 37 -0.11777 31 37 0.49839 35 38 -0.34526 35 39 -0.16554 13 Singlet-A 9.1739 135.15 0.0551 0.000 28 36 -0.10584 31 37 0.31682 32 37 0.11447 34 37 0.17854 35 38 0.53594 14 Singlet-A 9.2378 134.21 0.0236 0.000 28 36 -0.14688 29 37 0.16691 30 37 0.41391 31 36 0.12267 31 37 0.11751 31 38 -0.22930 32 38 -0.12164 33 38 0.19644 34 38 0.12618 35 39 -0.24830 15 Singlet-A 9.2461 134.09 0.0199 0.000 30 37 0.21965 31 37 0.14918 31 38 -0.12160 32 37 0.12598 34 38 -0.16364 35 38 -0.12430 35 39 0.55417 16 Singlet-A 9.2862 133.51 0.0092 0.000 29 36 0.12295 29 37 0.36391 29 38 0.13875 29 39 -0.12560 30 37 -0.26098 30 38 -0.15326 31 38 -0.14374 32 39 -0.16173 33 38 0.16326 34 38 0.25896 35 38 -0.11502 17 Singlet-A 9.3404 132.74 0.0049 0.000 29 37 -0.25332 29 38 -0.13146 31 38 -0.23682 32 38 -0.12512 33 37 -0.10011 33 38 -0.16712 34 38 0.46555 35 39 0.12261 18 Singlet-A 9.3711 132.31 0.0360 0.000 28 36 0.22853 29 37 0.16798 30 37 0.24669 31 37 0.16304 31 38 0.38405 32 38 0.15316 33 38 -0.15976 34 38 0.28400 19 Singlet-A 9.3897 132.04 0.0203 0.000 28 36 -0.28925 29 37 -0.19033 30 38 0.18421 31 38 0.21762 32 38 0.12638 33 38 0.39677 34 38 0.19597 35 38 -0.11890 35 39 0.11447 20 Singlet-A 9.4383 131.36 0.0208 0.000 28 36 0.48720 29 37 -0.16877 29 39 0.10510 30 38 0.12646 31 37 0.13489 32 38 -0.17274 33 38 0.32148 PT1614S Mon Apr 24 16:45:56 2023 -19.13007 -19.12908 -19.12566 -19.12421 -19.12307 -19.11387 -19.11188 -1.02835 -1.01999 -1.01407 -1.01114 -1.00365 -1.00096 -0.98984 -0.54618 -0.54223 -0.53105 -0.52977 -0.52822 -0.52138 -0.51858 -0.43021 -0.42699 -0.41042 -0.40196 -0.39348 -0.39006 -0.37275 -0.33102 -0.32886 -0.32434 -0.32299 -0.32023 -0.31891 -0.31137 0.00739 0.04275 0.05452 0.06084 0.08135 0.08998 0.10620 0.11381 0.11897 0.13349 0.14849 0.14997 0.15451 0.15873 0.16148 0.17028 0.17769 0.18671 0.19845 0.21006 0.21439 0.21756 0.22578 0.23761 0.23852 0.25548 0.25957 0.26758 0.26927 0.27233 0.27903 0.28244 0.28538 0.28929 0.30121 0.34001 0.37219 0.37790 0.42713 0.45517 0.46242 0.48276 0.51021 0.51929 0.52910 0.54269 0.54638 0.54824 0.57248 0.59160 0.59453 0.61921 0.62430 0.63335 0.64007 0.68855 0.89983 0.93452 0.94884 0.96595 0.98418 0.99752 1.00749 1.01512 1.03016 1.03682 1.05503 1.05929 1.06384 1.07308 1.07584 1.08450 1.09025 1.09521 1.10440 1.11183 1.13892 1.22100 1.22925 1.26313 1.26945 1.27775 1.28164 1.30863 1.31420 1.33755 1.35814 1.36287 1.36948 1.37527 1.41666 1.42425 1.44941 1.45376 1.47557 1.51152 1.53524 1.55511 1.57843 1.59113 1.59852 1.61058 1.63488 1.65156 1.68470 1.71482 1.72203 1.72850 1.76433 1.78372 1.81011 1.84945 2.01962 2.03033 2.03575 2.05240 2.05444 2.21399 2.25229 2.26078 2.30648 2.32386 2.34947 2.36809 2.40019 2.45223 2.53928 2.56026 2.57304 2.59305 2.61643 2.66973 2.69083 2.70351 2.72486 2.74023 2.76006 2.77883 2.81015 2.83926 3.06545 3.07731 3.08190 3.09252 3.10576 3.10790 3.12666 3.13532 3.14602 3.15274 3.16689 3.17331 3.18386 3.21214 3.29126 3.31252 3.32213 3.32519 3.33580 3.35664 3.36325 3.67982 3.69094 3.70440 3.71680 3.73824 3.74434 3.78382 3.89711 3.89830 3.91187 3.92404 3.93141 3.94184 3.95234 4.99693 5.00439 5.01242 5.01825 5.03648 5.04014 5.05745 5.34015 5.36997 5.40345 5.40930 5.46845 5.47690 5.48582 5.63070 5.64872 5.66423 5.67039 5.68594 5.72759 5.75457 49.87195 49.87785 49.89458 49.91266 49.92714 49.93219 49.97192 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 -0.756810 0.392368 0.377366 0.345242 -0.756448 0.422279 -0.698650 0.399972 0.344528 0.305691 -0.735514 0.388289 -0.728549 0.323115 0.399059 -0.761664 0.399680 0.350340 -0.738894 0.321107 0.407494 0.00000 1.4945 2.5426 -0.4997 2.9913 -34.5083 -50.9016 -50.4036 -5.5650 -13.0042 9.1734 10.7628 -5.6305 -5.1324 -5.5650 -13.0042 9.1734 -8.1650 33.6068 -35.9784 9.3744 -20.9909 15.8061 9.9683 6.1648 20.1364 -6.3355 -667.3300 -553.6982 -408.7374 -31.5357 -72.3780 -20.2919 43.8472 -64.0091 63.0664 -172.7619 -207.2262 -164.7764 -1.7381 -19.1648 -25.9365 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.36128 RMSD=7.935e-09 PG=C01 [X(H14O7)] 0 0.0580757148 1.1538362139 -1.765857556 0 0.036751688 0.2133800607 -2.0385173496 0 -0.6341323194 1.2266816917 -1.0792257106 0 1.412069951 0.9809024599 -0.4978942754 0 -1.6974898632 1.2028279399 0.4488529056 0 -1.777744188 0.2283802734 0.5872096623 0 -1.6541608852 -1.5068799446 0.8020800483 0 -0.694718065 -1.6695043086 0.6681101651 0 -2.5966516475 1.5525263683 0.4704300255 0 -2.0832051052 -1.932543747 0.0492778229 0 1.9692735508 0.7710145681 0.2817058375 0 1.4914381506 1.1978360748 1.0238339411 0 0.1097510406 -1.6200671136 -2.302478177 0 0.8016058548 -1.8244227526 -2.9437064848 0 0.5063369359 -1.8169741553 -1.4283241429 0 1.047008457 -1.7920948344 0.3083537068 0 1.4724153754 -0.9024507063 0.3859673157 0 1.636428746 -2.4245339132 0.7363025245 0 0.3054009732 1.9204341771 2.2268263143 0 0.4015475038 2.8804202667 2.2500015258 0 -0.4763808267 1.7542857841 1.6564883081 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:.0581,1.1538,-1.7659;.0368,.2134,-2.0385;-.6341,1.2267,-1.0792;1.4121,.9809,-.4979;-1.6975,1.2028,.4489;-1.7777,.2284,.5872;-1.6542,-1.5069,.8021;-.6947,-1.6695,.6681;-2.5967,1.5525,.4704;-2.0832,-1.9325,.0493;1.9693,.771,.2817;1.4914,1.1978,1.0238;.1098,-1.6201,-2.3025;.8016,-1.8244,-2.9437;.5063,-1.817,-1.4283;1.047,-1.7921,.3084;1.4724,-.9025,.386;1.6364,-2.4245,.7363;.3054,1.9204,2.2268;.4015,2.8804,2.25;-.4764,1.7543,1.6565; 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/ CONF5 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 35 391.6052725415 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) -0.0184766723 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979416 0.000000 0.977712 1.548259 0.000000 1.863045 2.203205 2.141331 0.000000 2.826544 3.189610 1.861806 3.258058 0.000000 3.124681 3.191718 2.254210 3.452340 0.987488 0.000000 4.074981 3.726590 3.471618 4.157014 2.732977 1.752875 0.000000 3.802913 3.377297 3.383009 3.580891 3.050232 2.186654 0.982306 0.000000 3.493925 3.875944 2.521724 4.163443 0.965011 1.561285 3.218423 3.746720 0.000000 4.171995 3.668528 3.654318 4.583068 3.184178 2.247725 0.965391 1.542738 3.547775 0.000000 2.826968 3.070673 2.972792 0.980972 3.695884 3.798411 4.311481 3.633496 4.636168 4.877072 0.000000 3.136693 3.530335 2.990275 1.539161 3.240353 3.437737 4.154450 3.623184 4.140596 4.850475 0.980437 0.000000 2.825805 1.853789 3.186485 3.423098 4.336436 3.915315 3.572461 3.077988 5.007892 3.230705 3.981595 4.573182 0.000000 3.287886 2.357331 3.853164 3.771540 5.188370 4.830571 4.490272 3.912570 5.882879 4.158339 4.301515 5.035007 0.965193 0.000000 3.023339 2.171448 3.269003 3.084504 4.183282 3.669179 3.120675 2.420603 4.958562 2.983688 3.429588 4.009063 0.979897 1.543899 0.000000 3.736154 3.248131 3.723523 2.910811 4.064674 3.484151 2.760694 1.782713 4.948638 3.144055 2.724117 3.106303 2.779296 3.261466 1.819064 0.000000 3.295303 3.030567 3.334297 2.081315 3.805844 3.447146 3.211536 2.316127 4.753036 3.717108 1.748778 2.195095 3.098317 3.519481 2.249736 0.989172 0.000000 4.642923 4.149359 4.667222 3.629129 4.935118 4.326287 3.416781 2.451319 5.814350 3.814411 3.244838 3.636655 3.494581 3.820933 2.516316 0.964643 1.570469 0.000000 4.073127 4.602104 3.506279 3.087319 2.772674 3.144977 4.197174 4.039492 3.412066 5.029174 2.805910 1.837396 5.752219 6.403482 5.231512 4.244218 3.566422 4.782473 0.000000 4.384768 5.063356 3.858917 3.490022 3.234874 3.814119 5.056760 4.940242 3.730868 5.846521 3.283526 2.349987 6.408167 7.019273 5.967125 5.100884 4.351034 5.653208 0.965067 0.000000 3.515485 4.036182 2.790588 2.967445 1.803773 2.272728 3.571048 3.570280 2.437825 4.331019 2.972890 2.140607 5.234809 5.966758 4.820342 4.088398 3.531328 4.772132 0.981872 1.546349 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:.2855,-.8492,1.9039;1.1726,-.6165,1.5602;-.2615,-.058,1.7287;-.3228,-1.7101,.3677;-1.3076,1.3212,1.0433;-.6664,1.7249,.41;.5131,2.191,-.7999;.7851,1.3252,-1.1758;-1.6439,2.0461,1.5843;1.2978,2.5178,-.3421;-.6362,-1.9556,-.5288;-1.4732,-1.4535,-.6221;2.7351,-.1986,.6544;3.3519,-.938,.721;2.3399,-.2761,-.2389;1.2243,-.3289,-1.6748;.5287,-.9676,-1.3803;1.4615,-.5677,-2.5788;-2.8795,-.2714,-.5939;-3.6141,-.6433,-.0904;-2.4327,.3479,.0232; 1.3611038 0.9537583 0.8895510 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= 1.84D-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 -535.366794574336 -535.380334239682 -0.013539665346 -535.380397238232 -0.000062998551 -535.380409162361 -0.000011924129 -535.380415776257 -0.000006613895 -535.380415823193 -0.000000046937 -535.380415837979 -0.000000014786 -535.380415838162 -0.000000000183 -535.380415838 8 5.334632587537e+02 -2.049229767412e+03 5.887908281799e+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. PT476.400S Mon Apr 24 16:46:56 2023 -19.12974 -19.12876 -19.12551 -19.12398 -19.12291 -19.11359 -19.11173 -1.02738 -1.01906 -1.01295 -1.01003 -1.00254 -0.99983 -0.98863 -0.54510 -0.54114 -0.52998 -0.52860 -0.52709 -0.52021 -0.51736 -0.43017 -0.42704 -0.41067 -0.40214 -0.39383 -0.39012 -0.37296 -0.33127 -0.32908 -0.32458 -0.32326 -0.32048 -0.31905 -0.31157 0.00630 0.04093 0.05284 0.05922 0.07968 0.08828 0.10518 0.11294 0.11801 0.13239 0.14740 0.14874 0.15312 0.15669 0.15968 0.16819 0.17593 0.18401 0.19613 0.20634 0.21095 0.21536 0.22098 0.23133 0.23437 0.25218 0.25546 0.26394 0.26636 0.26929 0.27594 0.27770 0.28141 0.28601 0.29413 0.32925 0.35390 0.35947 0.41747 0.43361 0.44255 0.46192 0.48655 0.49468 0.50031 0.50754 0.52028 0.52876 0.53357 0.53988 0.54812 0.55182 0.56528 0.57843 0.58972 0.59731 0.61915 0.63590 0.64205 0.66011 0.67036 0.68192 0.69537 0.71166 0.72562 0.73821 0.74366 0.75135 0.77080 0.78907 0.80364 0.81419 0.83338 0.84626 0.85623 0.86351 0.87675 0.88156 0.88589 0.90065 0.91422 0.91811 0.92597 0.93598 0.94088 0.95186 0.96157 0.98081 0.99423 1.00147 1.00776 1.01802 1.02099 1.03730 1.05057 1.05733 1.06467 1.06833 1.07178 1.07768 1.08345 1.10997 1.11839 1.12076 1.12922 1.14247 1.16038 1.17128 1.19179 1.19688 1.20697 1.22328 1.24064 1.25412 1.26390 1.27469 1.29019 1.30221 1.32464 1.32991 1.34781 1.35832 1.37872 1.39651 1.41475 1.41914 1.42808 1.46648 1.46748 1.51163 1.52495 1.52781 1.54126 1.55808 1.56937 1.57925 1.59386 1.60373 1.61856 1.62686 1.65324 1.70077 1.72985 1.75658 1.79096 1.81227 1.84926 1.87618 1.93178 1.93992 2.02944 2.07542 2.08537 2.15982 2.17399 2.18113 2.22502 2.24719 2.28909 2.31049 2.34542 2.68887 2.70451 2.72421 2.73116 2.74099 2.75334 2.76546 2.80283 2.80608 2.84372 2.86643 2.91054 2.96725 2.98125 3.09329 3.11279 3.12868 3.14511 3.15647 3.18608 3.19457 3.22542 3.24171 3.26165 3.26916 3.29459 3.31120 3.31847 3.32875 3.36144 3.36482 3.38515 3.39328 3.41135 3.43349 3.44017 3.45520 3.46703 3.47822 3.48619 3.49597 3.51009 3.51734 3.53755 3.55068 3.55247 3.58477 3.59380 3.62627 3.78731 3.80086 3.81799 3.85183 3.87896 3.92408 3.96209 4.01170 4.01893 4.02679 4.04663 4.05883 4.11090 4.13441 4.14256 4.17484 4.19412 4.20754 4.22365 4.23541 4.25667 4.31097 4.33085 4.34172 4.36670 4.37455 4.39504 4.42242 4.62947 4.63700 4.64215 4.65505 4.65838 4.75932 4.77001 4.81426 4.85031 4.85814 4.87581 4.88731 4.90111 4.91214 5.01214 5.02216 5.03480 5.04178 5.05276 5.13578 5.14569 5.15154 5.18086 5.18878 5.21283 5.21574 5.23860 5.25008 5.26478 5.28232 5.28970 5.29588 5.30878 5.31450 5.32452 5.34904 5.35794 5.37687 5.38954 5.39908 5.40351 5.40403 5.42838 5.44099 5.45633 5.45865 5.47975 5.54621 5.56447 5.57543 5.58491 5.58918 5.59666 5.60459 5.60867 5.62359 5.62689 5.65278 5.67825 5.71875 5.73190 5.73938 5.76606 5.78871 5.80226 5.80878 5.87187 5.87946 5.89842 5.93767 6.92857 6.93808 6.95561 6.97036 6.98620 6.99803 7.00750 7.01328 7.03137 7.04324 7.07375 7.08577 7.10486 7.15766 14.35516 14.35760 14.37146 14.37423 14.37775 14.38104 14.38483 14.38752 14.39565 14.40116 14.40921 14.41597 14.43343 14.45069 14.45253 14.46613 14.46855 14.47708 14.48852 14.49363 14.50487 14.66842 14.67041 14.68115 14.68386 14.68617 14.69878 14.72116 15.05725 15.06145 15.07105 15.07308 15.07546 15.08351 15.08702 49.99855 50.00386 50.02150 50.04121 50.05265 50.07012 50.07909 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 -0.824960 0.424230 0.407865 0.395798 -0.757609 0.480449 -0.750236 0.450635 0.304578 0.289160 -0.817007 0.418664 -0.758490 0.293234 0.449942 -0.754015 0.456221 0.308756 -0.780980 0.293289 0.470478 -0.00000 1.4218 2.4703 -0.5388 2.9007 -34.5875 -50.1809 -49.6420 -5.3546 -12.4247 8.8782 10.2160 -5.3774 -4.8386 -5.3546 -12.4247 8.8782 -7.9529 32.6231 -35.1044 9.0416 -20.4518 15.4466 9.4715 5.5562 19.5006 -6.2840 -669.2897 -545.6341 -404.0018 -29.0490 -67.1015 -19.9158 42.5493 -62.7380 60.4663 -173.2194 -204.5430 -162.3106 -0.9513 -18.0987 -25.8178 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3804158 RMSD=8.018e-09 Dipole=-0.7722793,-0.8393302,0.0388357 Quadrupole=1.8066848,6.742345,-8.5490298,-9.1625491,-1.1171203,6.4770259 PG=C01 [X(H14O7)] 0 0.0580757148 1.1538362139 -1.765857556 0 0.036751688 0.2133800607 -2.0385173496 0 -0.6341323194 1.2266816917 -1.0792257106 0 1.412069951 0.9809024599 -0.4978942754 0 -1.6974898632 1.2028279399 0.4488529056 0 -1.777744188 0.2283802734 0.5872096623 0 -1.6541608852 -1.5068799446 0.8020800483 0 -0.694718065 -1.6695043086 0.6681101651 0 -2.5966516475 1.5525263683 0.4704300255 0 -2.0832051052 -1.932543747 0.0492778229 0 1.9692735508 0.7710145681 0.2817058375 0 1.4914381506 1.1978360748 1.0238339411 0 0.1097510406 -1.6200671136 -2.302478177 0 0.8016058548 -1.8244227526 -2.9437064848 0 0.5063369359 -1.8169741553 -1.4283241429 0 1.047008457 -1.7920948344 0.3083537068 0 1.4724153754 -0.9024507063 0.3859673157 0 1.636428746 -2.4245339132 0.7363025245 0 0.3054009732 1.9204341771 2.2268263143 0 0.4015475038 2.8804202667 2.2500015258 0 -0.4763808267 1.7542857841 1.6564883081