Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF152 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:.8604,1.0374,1.3193;.3157,.2651,1.4994;.3362,1.5586,.6682;2.2941,.3771,.6535;-3.0333,1.2708,.2948;-2.7072,.3619,.4901;-1.9889,-1.1869,.7614;-1.3648,-1.2036,-.0018;-3.2343,1.6461,1.1576;-2.6455,-1.8599,.558;3.107,-.0544,.2989;3.6036,-.3116,1.0824;-.3015,-1.0627,-1.3412;.5285,-1.5448,-1.1162;-.0622,-.1332,-1.269;2.0119,-2.3072,-.6871;2.4492,-2.4768,-1.5272;2.4697,-1.512,-.3239;-.6931,2.4605,-.39;-.5103,2.1832,-1.2928;-1.5664,2.0562,-.1751; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071467/Gau-8902.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071467/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF152 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 1 1 1 3 4 5 5 5 6 7 7 8 11 11 13 13 14 16 16 19 19 2 3 4 19 11 6 9 21 7 8 10 13 12 18 14 15 16 17 18 20 21 0.9621 0.985 1.7131 1.7299 0.9862 0.9851 0.9622 1.729 1.7287 0.986 0.962 1.716 0.9625 1.7084 0.9859 0.9624 1.7221 0.9622 0.9868 0.9619 0.9861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 6 6 8 4 4 12 8 8 14 14 14 17 3 3 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 4 4 9 21 21 8 10 10 12 18 18 14 15 15 17 18 18 20 21 21 104.3143 103.7196 113.1057 104.5517 101.0742 104.1078 99.0123 108.0564 104.8628 104.4468 101.3534 105.1433 107.6597 100.0676 104.2325 104.5931 97.7338 104.6311 108.1039 100.3656 104.749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 1 5 7 13 11 5 1 1 5 7 13 11 5 3 4 6 8 14 18 21 3 4 6 8 14 18 21 19 11 7 13 16 16 19 19 11 7 13 16 16 19 7 13 1 1 1 5 2 7 13 1 1 1 5 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.2597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.1798 175.4915 176.8949 177.1389 174.1738 175.5089 176.3023 183.4904 183.4146 184.8698 181.2569 179.2387 180.6134 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 2 2 3 3 2 2 4 4 9 9 21 21 6 6 9 9 6 6 10 10 4 4 12 12 8 8 15 15 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 11 11 11 11 19 19 19 19 7 7 7 7 19 19 19 19 13 13 13 13 16 16 16 16 16 16 16 16 12 18 12 18 20 21 20 21 8 10 8 10 3 20 3 20 14 15 14 15 14 17 14 17 17 18 17 18 -82.4509 25.8411 165.4238 -86.2842 -88.803 20.3528 23.3269 132.4826 -146.8828 104.4835 -39.7344 -148.3681 -32.8195 78.489 74.8688 -173.8226 147.3639 39.1851 -101.8062 150.015 32.9766 139.4958 141.1927 -112.2881 160.9856 -91.9068 -94.1071 13.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 374.5221123258 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= 2.56D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 31 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00245 0.00278 0.00287 0.00330 0.00506 0.00696 0.00774 0.01018 0.01368 0.01462 0.01711 0.01889 0.01985 0.02077 0.02555 0.02972 0.03614 0.04177 0.04640 0.04972 0.05198 0.05544 0.05660 0.06376 0.06530 0.06674 0.06814 0.06991 0.07419 0.07680 0.08556 0.08816 0.09091 0.09451 0.09694 0.10818 0.11851 0.13581 0.14887 0.15745 0.22830 0.29361 0.48158 0.49110 0.49633 0.50171 0.50429 0.51449 0.52151 0.54907 0.55019 0.55129 0.55237 0.55606 0.56520 0.62764 -8.89368911e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.84463 1.85357 3.29161 3.46735 1.86758 1.85420 1.82385 3.40514 3.42082 1.86726 1.82333 3.29862 1.82371 3.31083 1.86373 1.82533 3.31762 1.82371 1.86433 1.82404 1.85867 1.80175 1.86641 1.89879 1.83677 1.72023 1.89933 1.72775 2.15795 1.85956 1.83681 1.83521 1.93199 1.86132 1.77945 1.83205 1.94894 1.78855 1.83815 1.94558 1.65372 1.83492 2.98769 3.10365 2.98955 2.98612 3.10608 3.05098 2.99165 3.07437 3.12030 3.35692 3.27849 3.07969 3.15270 3.17952 -1.40106 0.64144 2.95449 -1.28620 -1.44298 0.42451 0.51139 2.37888 -2.98266 1.28331 -1.05502 -3.07224 -0.44130 1.51872 1.44667 -2.87649 2.57881 0.68601 -1.44174 2.94865 0.28414 2.31445 2.24808 -2.00479 -2.94828 -0.98275 -1.07639 0.88914 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00003 0.00002 -0.00065 0.00008 0.00008 0.00003 0.00001 0.00031 -0.00020 -0.00000 -0.00000 -0.00008 0.00001 -0.00001 -0.00003 -0.00000 0.00032 0.00001 0.00002 0.00003 0.00001 0.00002 0.00023 0.00005 -0.00003 0.00011 -0.00011 -0.00013 -0.00016 0.00005 -0.00002 -0.00026 -0.00028 -0.00021 -0.00046 -0.00010 -0.00037 0.00018 0.00000 -0.00047 -0.00030 -0.00004 0.00031 0.00006 0.00022 -0.00048 -0.00014 -0.00022 -0.00002 -0.00021 -0.00006 -0.00030 0.00010 0.00027 0.00003 -0.00002 0.00007 -0.00034 -0.00008 -0.00050 0.00006 -0.00015 0.00047 0.00026 -0.00025 -0.00017 -0.00026 -0.00018 0.00031 -0.00031 0.00029 -0.00033 0.00015 0.00055 -0.00003 0.00037 0.00036 -0.00000 0.00005 -0.00031 -0.00064 -0.00075 -0.00133 -0.00144 -0.00004 -0.00002 0.00037 0.00006 -0.00004 -0.00004 -0.00001 0.00015 0.00012 -0.00006 0.00000 0.00060 -0.00001 0.00014 -0.00002 0.00001 0.00008 -0.00001 -0.00004 -0.00003 -0.00005 0.00002 0.00003 -0.00016 0.00002 0.00009 0.00007 0.00003 0.00014 -0.00003 -0.00002 -0.00013 0.00000 -0.00000 -0.00004 -0.00006 -0.00006 0.00032 0.00003 -0.00019 -0.00006 -0.00001 0.00006 0.00012 -0.00015 0.00018 -0.00014 -0.00002 0.00004 -0.00026 -0.00001 0.00002 -0.00027 -0.00002 -0.00007 -0.00020 0.00018 0.00013 0.00020 0.00014 0.00023 0.00016 0.00028 0.00022 0.00000 -0.00007 0.00008 0.00001 -0.00017 -0.00040 -0.00009 -0.00032 -0.00018 -0.00013 0.00001 0.00006 0.00001 0.00007 -0.00008 -0.00001 0.00013 0.00030 0.00003 0.00020 -0.00001 -0.00000 -0.00027 0.00013 0.00004 -0.00001 -0.00000 0.00046 -0.00008 -0.00006 -0.00000 0.00051 -0.00000 0.00013 -0.00005 0.00001 0.00040 -0.00001 -0.00002 -0.00000 -0.00004 0.00004 0.00026 -0.00011 -0.00002 0.00020 -0.00004 -0.00010 -0.00002 0.00002 -0.00004 -0.00040 -0.00028 -0.00022 -0.00050 -0.00016 -0.00043 0.00050 0.00003 -0.00067 -0.00037 -0.00005 0.00037 0.00018 0.00007 -0.00030 -0.00028 -0.00024 0.00002 -0.00047 -0.00008 -0.00029 -0.00017 0.00024 -0.00004 -0.00022 0.00026 -0.00021 0.00011 -0.00036 0.00029 0.00001 0.00075 0.00048 -0.00025 -0.00024 -0.00018 -0.00017 0.00014 -0.00071 0.00020 -0.00065 -0.00002 0.00043 -0.00001 0.00044 0.00036 0.00007 -0.00003 -0.00032 -0.00051 -0.00044 -0.00130 -0.00124 1.84461 1.85357 3.29134 3.46748 1.86763 1.85419 1.82384 3.40560 3.42074 1.86721 1.82333 3.29913 1.82371 3.31096 1.86368 1.82534 3.31803 1.82370 1.86431 1.82404 1.85863 1.80179 1.86667 1.89867 1.83676 1.72043 1.89928 1.72766 2.15793 1.85959 1.83677 1.83481 1.93171 1.86111 1.77895 1.83189 1.94851 1.78905 1.83818 1.94492 1.65335 1.83487 2.98806 3.10383 2.98962 2.98582 3.10580 3.05074 2.99167 3.07390 3.12023 3.35663 3.27832 3.07993 3.15266 3.17930 -1.40080 0.64123 2.95460 -1.28656 -1.44270 0.42452 0.51214 2.37936 -2.98291 1.28308 -1.05521 -3.07241 -0.44116 1.51801 1.44687 -2.87715 2.57878 0.68644 -1.44175 2.94909 0.28450 2.31452 2.24805 -2.00512 -2.94879 -0.98319 -1.07769 0.88790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000008 0.000976 0.000415 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.185906e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 4 5 5 5 6 7 7 8 11 11 13 13 14 16 16 19 19 2 3 4 19 11 6 9 21 7 8 10 13 12 18 14 15 16 17 18 20 21 0.9761 0.9809 1.7418 1.8348 0.9883 0.9812 0.9651 1.8019 1.8102 0.9881 0.9649 1.7456 0.9651 1.752 0.9862 0.9659 1.7556 0.9651 0.9866 0.9652 0.9836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 6 6 8 4 4 12 8 8 14 14 14 17 3 3 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 4 4 9 21 21 8 10 10 12 18 18 14 15 15 17 18 18 20 21 21 103.2329 106.9374 108.7924 105.2393 98.562 108.8234 98.9931 123.6414 106.545 105.2414 105.1497 110.6949 106.646 101.955 104.9685 111.6662 102.4764 105.3181 111.4738 94.751 105.1332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 1 5 7 13 11 5 1 1 5 7 13 11 3 4 6 8 14 18 21 3 4 6 8 14 18 19 11 7 13 16 16 19 19 11 7 13 16 16 7 13 1 1 1 5 2 7 13 1 1 1 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.1819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.8259 171.2887 171.0918 177.9654 174.8085 171.4089 176.1487 178.7803 192.3373 187.8436 176.453 180.6362 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 2 2 3 3 2 2 4 4 9 9 21 21 6 6 9 9 6 6 10 10 4 4 12 12 8 8 15 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 11 11 11 11 19 19 19 19 7 7 7 7 19 19 19 19 13 13 13 13 16 16 16 16 16 16 16 12 18 12 18 20 21 20 21 8 10 8 10 3 20 3 20 14 15 14 15 14 17 14 17 17 18 17 -80.2749 36.7519 169.2795 -73.6936 -82.6768 24.3225 29.3004 136.2996 -170.8938 73.5285 -60.4484 -176.0262 -25.2845 87.0162 82.8883 -164.811 147.7547 39.3054 -82.6056 168.9452 16.2801 132.6082 128.8056 -114.8663 -168.9239 -56.3074 -61.6726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0170951334 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:.8604,1.0374,1.3193;.3157,.2651,1.4994;.3362,1.5586,.6682;2.2941,.3771,.6535;-3.0333,1.2708,.2948;-2.7072,.3619,.4901;-1.9889,-1.1869,.7614;-1.3648,-1.2036,-.0018;-3.2343,1.6461,1.1576;-2.6455,-1.8599,.558;3.107,-.0544,.2989;3.6036,-.3116,1.0824;-.3015,-1.0627,-1.3412;.5285,-1.5448,-1.1162;-.0622,-.1332,-1.269;2.0119,-2.3072,-.6871;2.4492,-2.4768,-1.5272;2.4697,-1.512,-.3239;-.6931,2.4605,-.39;-.5103,2.1832,-1.2928;-1.5664,2.0562,-.1751; 0.000000 0.962078 0.000000 0.985025 1.537685 0.000000 1.713149 2.154594 2.286830 0.000000 4.032974 3.698459 3.402332 5.413783 0.000000 3.724416 3.188427 3.275024 5.004008 0.985133 0.000000 3.657487 2.822098 3.598957 4.560944 2.710879 1.728742 0.000000 3.423289 2.689795 3.312403 4.039316 2.999076 2.120106 0.986035 0.000000 4.142834 3.824487 3.604953 5.694573 0.962183 1.540324 3.119962 3.600035 0.000000 4.611405 3.764392 4.537455 5.423413 3.165531 2.223699 0.961970 1.544104 3.605292 0.000000 2.698214 3.055243 3.227280 0.986230 6.281691 5.832209 5.240688 4.626930 6.621274 6.034780 0.000000 3.066074 3.363980 3.787421 1.540385 6.868205 6.374162 5.669656 5.162964 7.112982 6.459372 0.962538 0.000000 3.583052 3.195784 3.363800 3.576164 3.947712 3.342244 2.698872 1.715980 4.709913 3.120442 3.914648 4.656965 0.000000 3.565029 3.187867 3.584973 3.153254 4.754486 4.084805 3.160839 2.223290 5.432426 3.602327 3.297370 3.976264 0.985895 0.000000 2.986732 2.822339 2.602610 3.083618 3.639261 3.214887 2.990821 2.109099 4.372290 3.604548 3.536736 4.358736 0.962446 1.537811 0.000000 4.066661 3.778166 4.425928 3.013671 6.262611 5.547964 4.399973 3.617997 6.823086 4.841720 2.691950 3.105964 2.707109 1.722145 3.060483 0.000000 4.793347 4.607613 5.056535 3.595015 6.886357 6.222233 5.157364 4.300544 7.517246 5.539417 3.104112 3.582008 3.098473 2.174059 3.444702 0.962172 0.000000 3.433542 3.334969 3.868378 2.134202 6.197544 5.565435 4.600264 3.860340 6.686106 5.202311 1.708444 2.168969 2.985985 2.096885 3.033909 0.986794 1.542465 0.000000 2.712900 3.067125 1.729896 3.788496 2.713125 3.038920 4.038380 3.745343 3.084825 4.834895 4.608663 5.321000 3.670266 4.249969 2.810360 5.489619 5.961861 5.078195 0.000000 3.164532 3.486810 2.225318 3.861964 3.117458 3.364812 4.214723 3.723909 3.703136 4.932665 4.541501 5.365533 3.252965 3.874102 2.359528 5.185757 5.525318 4.844962 0.961936 0.000000 3.026617 3.091050 2.139791 4.290654 1.729026 2.148108 3.401977 3.270628 2.174015 4.127649 5.149761 5.823751 3.561889 4.271017 2.872762 5.666171 6.204916 5.389256 0.986063 1.542921 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:.2418,-1.5614,-.9795;.0547,-.6943,-1.352;-.3919,-1.6464,-.2302;1.873,-1.4413,-.47;-3.2878,.1243,.003;-2.6315,.737,-.4023;-1.3605,1.7261,-1.0307;-.7213,1.6491,-.2838;-3.7024,-.3156,-.7456;-1.6563,2.6412,-1.009;2.8196,-1.3284,-.2173;3.3067,-1.493,-1.031;.3007,1.3786,1.0678;1.2326,1.3965,.7465;.1237,.4463,1.2286;2.8543,1.3352,.1704;3.395,1.4892,.9512;2.9052,.3613,.0201;-1.6052,-1.7572,.9979;-1.2445,-1.3864,1.8088;-2.2461,-1.0806,.6757; 1.5383082 0.7772817 0.6165082 -19.12279 -19.12234 -19.12217 -19.12204 -19.12200 -19.12167 -19.12157 -1.02797 -1.02138 -1.02002 -1.00851 -1.00812 -0.99736 -0.99675 -0.53700 -0.53455 -0.53230 -0.53020 -0.52848 -0.52810 -0.52504 -0.43170 -0.42707 -0.41447 -0.40808 -0.39183 -0.38463 -0.37996 -0.32699 -0.32548 -0.32331 -0.32191 -0.32100 -0.31967 -0.31899 0.00268 0.03847 0.05361 0.06074 0.07294 0.08851 0.10976 0.11127 0.12179 0.13324 0.13680 0.14274 0.14658 0.15856 0.16608 0.17019 0.17643 0.18097 0.19251 0.19493 0.20258 0.20676 0.22702 0.23308 0.23680 0.24095 0.24791 0.25364 0.26466 0.26901 0.28013 0.28445 0.30312 0.30629 0.33098 0.35278 0.37110 0.37977 0.39379 0.40030 0.43269 0.47576 0.49948 0.50379 0.52184 0.53434 0.54226 0.54850 0.56594 0.57096 0.58986 0.62555 0.63634 0.63878 0.67283 0.67635 0.89714 0.92656 0.93743 0.95600 0.97351 0.98371 0.99067 0.99328 1.01059 1.02390 1.03040 1.03920 1.05365 1.07166 1.08207 1.09198 1.10815 1.11605 1.11761 1.12773 1.14292 1.17635 1.23440 1.26107 1.27133 1.27607 1.28733 1.31027 1.31543 1.32941 1.34081 1.34679 1.35068 1.37537 1.40105 1.41439 1.42939 1.45498 1.46506 1.47200 1.49091 1.49301 1.57699 1.60155 1.61255 1.63046 1.64641 1.65507 1.68861 1.72286 1.73920 1.74555 1.76438 1.78108 1.81108 1.82691 2.01002 2.01841 2.02849 2.04349 2.04555 2.08754 2.11208 2.29267 2.29720 2.32022 2.36480 2.37922 2.42370 2.43593 2.60454 2.61908 2.63121 2.63813 2.65483 2.67298 2.69266 2.73166 2.74160 2.77757 2.78033 2.79745 2.81659 2.82600 3.06928 3.07381 3.07685 3.08774 3.09241 3.09920 3.11739 3.12087 3.12517 3.13974 3.16039 3.16469 3.17962 3.19228 3.29301 3.30263 3.31086 3.32956 3.33510 3.35956 3.36490 3.66282 3.67117 3.70210 3.72552 3.73757 3.74652 3.75619 3.88888 3.90766 3.90787 3.92463 3.93215 3.94124 3.94799 4.99125 4.99807 5.00358 5.00734 5.01290 5.03579 5.04626 5.39125 5.40037 5.40378 5.41634 5.42293 5.43171 5.44351 5.66024 5.66761 5.67073 5.67634 5.68955 5.69536 5.70462 49.87676 49.88317 49.88904 49.90330 49.93018 49.93818 49.95655 1-A. 0.7885 1.7484 -0.2569 1.9351 -44.6086 -57.1852 -45.1946 -3.4468 6.0165 0.4479 4.3875 -8.1891 3.8015 -3.4468 6.0165 0.4479 32.6883 42.9844 7.8805 -9.2347 1.2454 -26.8082 7.6217 -6.7086 -7.8692 16.3915 -1248.2096 -616.7353 -219.4133 31.0840 107.9514 -72.1082 -15.5318 -8.0473 -11.1777 -331.7351 -209.6281 -155.0322 75.9351 26.5968 -1.0442 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:.5783,.9188,1.4677;-.091,.2089,1.4971;.2666,1.4911,.7346;2.0838,.178,1.0001;-2.9836,1.2589,.19;-2.5798,.4571,.5861;-1.5109,-.9346,1.0303;-1.1616,-1.1539,.1324;-3.3342,1.7613,.9357;-1.8377,-1.7606,1.4072;2.9235,-.2444,.6946;3.2982,-.6612,1.4803;-.4904,-1.1915,-1.4786;.4397,-1.5073,-1.3898;-.4159,-.2512,-1.6863;2.0666,-2.1076,-1.1163;2.616,-2.0201,-1.9049;2.4294,-1.4543,-.4722;-.5882,2.429,-.5907;-.3627,2.0894,-1.4657;-1.4773,2.058,-.3926; 0.000000 0.976134 0.000000 0.980866 1.534039 0.000000 1.741845 2.231038 2.257628 0.000000 3.799407 3.343410 3.303684 5.244339 0.000000 3.311225 2.661938 3.032024 4.690262 0.981199 0.000000 2.826938 1.881962 3.021762 3.763069 2.772448 1.810221 0.000000 3.017751 2.205901 3.065664 3.613812 3.023942 2.193735 0.988113 0.000000 4.037393 3.639180 3.616541 5.644972 0.965140 1.546636 3.255948 3.723371 0.000000 3.608299 2.633963 3.931087 4.393351 3.451338 2.478529 0.964867 1.565353 3.855513 0.000000 2.729538 3.152169 3.173665 0.988282 6.116194 5.548877 4.500328 4.222752 6.575649 5.047301 0.000000 3.145538 3.499122 3.791932 1.552262 6.694225 6.049914 4.837881 4.685096 7.081933 5.252773 0.965067 0.000000 3.778410 3.312885 3.559124 3.826985 3.873542 3.368447 2.720611 1.745554 4.757610 3.235194 4.156287 4.836304 0.000000 3.751058 3.400104 3.678697 3.354781 4.676100 4.108560 3.160599 2.237393 5.507582 3.615730 3.479805 4.138153 0.986242 0.000000 3.507867 3.232826 3.059699 3.694494 3.520449 3.216822 3.007664 2.162981 4.409234 3.724168 4.101266 4.897953 0.965925 1.548480 0.000000 4.248706 4.105011 4.429013 3.114990 6.208404 5.573644 4.333886 3.590333 6.953272 4.661784 2.735948 3.217322 2.740253 1.755610 3.151866 0.000000 4.915684 4.885637 4.981420 3.681542 6.818730 6.271989 5.179265 4.378477 7.600813 5.556301 3.163170 3.711031 3.243132 2.294463 3.516968 0.965064 0.000000 3.580710 3.605063 3.848256 2.225147 6.091006 5.464968 4.248959 3.653957 6.748431 4.672687 1.752016 2.279463 3.099566 2.191763 3.319251 0.986561 1.551674 0.000000 2.806818 3.087859 1.834842 3.838879 2.777886 3.039684 3.846166 3.699805 3.211949 4.806770 4.596772 5.379750 3.729072 4.145976 2.900546 5.282492 5.638061 4.919306 0.000000 3.295509 3.519676 2.365381 3.964693 3.209368 3.433617 4.085726 3.702835 3.834624 5.025061 4.572981 5.444838 3.283472 3.685899 2.351567 4.861955 5.094437 4.619598 0.965242 0.000000 2.997299 2.985281 2.152440 4.260893 1.801924 2.176266 3.313838 3.269753 2.302321 4.236785 5.084226 5.805740 3.565475 4.168960 2.851732 5.516807 5.972637 5.254012 0.983566 1.547512 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:-.0753,-1.6238,-.7722;-.3197,-.7894,-1.2159;-.5497,-1.5698,.0846;1.6387,-1.5549,-.47;-3.2152,.3791,-.0206;-2.517,.6105,-.6699;-.9602,.9525,-1.5281;-.4617,1.3691,-.7835;-3.8361,-.1797,-.5041;-.8848,1.5531,-2.2794;2.6035,-1.489,-.2663;3.0528,-1.7139,-1.0902;.3004,1.8277,.7184;1.2537,1.5888,.636;-.0666,1.1808,1.3347;2.9327,1.1524,.3662;3.447,1.1938,1.1817;2.8707,.1928,.1456;-1.6144,-1.263,1.5471;-1.1681,-.7085,2.199;-2.23,-.6588,1.0744; 1.5310709 0.7797335 0.6769646 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= 2.96D-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 3.10226024e-01 6.87862409e-01 -1.01054284e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.002146694 0.001352714 0.001254228 -0.002395449 -0.003233464 0.001088595 -0.001031019 0.001162246 -0.001038313 -0.001458794 0.001382995 0.000472193 -0.000593628 0.001118613 -0.001869448 0.000495404 -0.001943699 0.000444341 0.000280704 0.001273179 0.002375426 0.001582015 -0.000373298 -0.001475620 -0.001625478 0.001730499 0.002715612 -0.002432917 -0.002557794 0.000133929 0.001249452 -0.000057979 -0.001730689 0.002523068 -0.000312910 0.002211190 -0.001951814 -0.001375511 -0.000845599 0.000997128 -0.001014375 0.000133919 0.000576605 0.004174919 -0.000456701 -0.001334662 -0.002099877 0.000956912 0.001526330 -0.001594262 -0.002650672 0.000943323 0.001237412 0.000544030 0.000964090 0.001736587 0.001225891 0.000955344 -0.000227883 -0.003415315 -0.001416397 -0.000378111 -0.000073909 0.004174919 0.001615459 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.358147593470 -535.358148047383 -0.000000453913 -535.358148047349 0.000000000034 -535.358148052970 -0.000000005621 -535.358148053099 -0.000000000130 -535.358148053103 -0.000000000004 -535.358148053 6 5.335062029619e+02 -2.020269630804e+03 5.741189988797e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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) PT6832.200S Mon Apr 24 17:59:29 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 -0.752442 0.319909 0.438512 0.442024 -0.746868 0.435313 -0.780649 0.432490 0.313924 0.332853 -0.766175 0.317579 -0.732650 0.438319 0.311583 -0.775802 0.320276 0.453389 -0.724188 0.299472 0.423131 -0.00000 -19.12822 -19.12496 -19.12345 -19.12332 -19.12280 -19.12177 -19.11531 -1.02657 -1.01861 -1.01530 -1.00962 -1.00664 -0.99844 -0.99405 -0.54573 -0.53413 -0.53294 -0.52966 -0.52749 -0.52666 -0.51923 -0.43501 -0.42370 -0.41272 -0.39944 -0.39274 -0.38608 -0.37537 -0.32977 -0.32518 -0.32365 -0.32312 -0.32169 -0.32032 -0.31627 0.00316 0.03901 0.05088 0.06007 0.07280 0.09401 0.11053 0.11075 0.12150 0.13430 0.13716 0.14109 0.14479 0.16271 0.16618 0.17298 0.17748 0.18175 0.19083 0.20438 0.20554 0.21688 0.22347 0.22758 0.23630 0.23848 0.24756 0.25402 0.26736 0.26943 0.27768 0.28452 0.28962 0.29624 0.30236 0.32288 0.34796 0.36013 0.38512 0.42514 0.45994 0.48657 0.50227 0.51340 0.52229 0.53377 0.54516 0.56094 0.56767 0.58289 0.59370 0.60923 0.61757 0.62714 0.64695 0.66775 0.91759 0.92762 0.94857 0.96672 0.96838 0.97906 0.99038 1.00518 1.01012 1.02324 1.02904 1.03350 1.04483 1.06471 1.08628 1.08806 1.09634 1.10054 1.11779 1.12046 1.12651 1.22158 1.22601 1.24223 1.26008 1.28323 1.28521 1.30048 1.31245 1.33447 1.33850 1.34307 1.35041 1.36245 1.39478 1.40754 1.41637 1.44285 1.45422 1.46771 1.49040 1.51831 1.57989 1.59168 1.60219 1.62497 1.63325 1.64416 1.69795 1.71281 1.74139 1.74756 1.77164 1.77450 1.79871 1.84896 2.01675 2.01985 2.03630 2.03850 2.04403 2.08573 2.20290 2.27772 2.29436 2.30537 2.33131 2.36270 2.39069 2.42619 2.52887 2.56310 2.57854 2.59593 2.60934 2.65841 2.66296 2.70849 2.72115 2.74561 2.76429 2.77485 2.79475 2.82601 3.06362 3.08035 3.08323 3.08706 3.09326 3.10137 3.11516 3.12606 3.13632 3.14401 3.15741 3.16469 3.18349 3.19573 3.29244 3.29932 3.30198 3.32493 3.33150 3.34136 3.38590 3.66638 3.67935 3.70560 3.71707 3.72455 3.72772 3.75301 3.88762 3.89995 3.90628 3.91113 3.91938 3.93761 3.95819 4.97909 4.99261 4.99728 5.00766 5.01941 5.03055 5.05633 5.35143 5.38362 5.39758 5.40454 5.41618 5.43775 5.48757 5.64796 5.65375 5.65612 5.66416 5.67258 5.68916 5.72150 49.86963 49.87719 49.87869 49.90788 49.91738 49.93291 49.95860 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 -0.745685 0.362286 0.380840 0.435716 -0.718628 0.401712 -0.758863 0.393969 0.316801 0.348188 -0.762779 0.320704 -0.696604 0.434305 0.293606 -0.766128 0.323994 0.433637 -0.692386 0.303759 0.391557 -0.00000 1.93385245e-01 6.62088359e-01 -4.45496232e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4915 1.6829 -1.1323 2.0871 -43.9169 -63.5472 -36.1349 -1.2304 7.2479 0.2410 3.9494 -15.6809 11.7314 -1.2304 7.2479 0.2410 7.3536 8.1056 -3.5376 2.8291 -17.2588 -18.5417 11.0230 17.7128 -18.7338 14.2668 -1087.2343 -622.7362 -237.7448 51.3941 108.6826 -22.3973 -19.7353 19.1095 -14.6294 -335.9407 -210.3557 -135.6588 72.6013 10.5856 -24.5072 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3581481 5.501E-9 1.378E-5 1.9719874,-7.2835002,5.3115128,-2.7023836,-7.7416363,-5.5137254 C01 [X(H14O7)] -0.2075593 -0.791584 0.0673771 -0.000035347 -0.000009871 0.000003160 0.000013023 0.000018054 0.000005909 0.000013964 -0.000015680 0.000006261 0.000011309 -0.000015279 -0.000009769 0.000006930 -0.000004156 0.000013825 -0.000006975 0.000010729 -0.000013214 -0.000004851 0.000007810 -0.000015903 -0.000012925 0.000001391 0.000028511 -0.000001075 -0.000000070 -0.000010553 -0.000001093 -0.000006591 -0.000010609 -0.000000316 0.000007616 0.000015666 -0.000006786 -0.000008313 0.000001803 0.000006818 -0.000012829 -0.000037101 0.000009307 -0.000003286 -0.000007366 0.000004561 0.000009322 0.000004775 0.000004989 0.000024520 0.000012326 -0.000013008 -0.000000007 0.000004711 0.000001869 -0.000019529 0.000002319 -0.000028753 -0.000003706 -0.000022320 0.000009299 0.000005259 0.000028201 0.000029058 0.000014617 -0.000000632 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:.5783,.9188,1.4677;-.091,.2089,1.4971;.2666,1.4911,.7346;2.0838,.178,1.0001;-2.9836,1.2589,.19;-2.5798,.4571,.5861;-1.5109,-.9346,1.0303;-1.1616,-1.1539,.1324;-3.3342,1.7613,.9357;-1.8377,-1.7606,1.4072;2.9235,-.2444,.6946;3.2982,-.6612,1.4803;-.4904,-1.1915,-1.4786;.4397,-1.5073,-1.3898;-.4159,-.2512,-1.6863;2.0666,-2.1076,-1.1163;2.616,-2.0201,-1.9049;2.4294,-1.4543,-.4722;-.5882,2.429,-.5907;-.3627,2.0894,-1.4657;-1.4773,2.058,-.3926; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF152 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:.5783,.9188,1.4677;-.091,.2089,1.4971;.2666,1.4911,.7346;2.0838,.178,1.0001;-2.9836,1.2589,.19;-2.5798,.4571,.5861;-1.5109,-.9346,1.0303;-1.1616,-1.1539,.1324;-3.3342,1.7613,.9357;-1.8377,-1.7606,1.4072;2.9235,-.2444,.6946;3.2982,-.6612,1.4803;-.4904,-1.1915,-1.4786;.4397,-1.5073,-1.3898;-.4159,-.2512,-1.6863;2.0666,-2.1076,-1.1163;2.616,-2.0201,-1.9049;2.4294,-1.4543,-.4722;-.5882,2.429,-.5907;-.3627,2.0894,-1.4657;-1.4773,2.058,-.3926; Optimization 7H2O-solo/ CONF152 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/CONF152/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 4 5 5 5 6 7 7 8 11 11 13 13 14 16 16 19 19 2 3 4 19 11 6 9 21 7 8 10 13 12 18 14 15 16 17 18 20 21 0.9761 0.9809 1.7418 1.8348 0.9883 0.9812 0.9651 1.8019 1.8102 0.9881 0.9649 1.7456 0.9651 1.752 0.9862 0.9659 1.7556 0.9651 0.9866 0.9652 0.9836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 6 6 8 4 4 12 8 8 14 14 14 17 3 3 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 4 4 9 21 21 8 10 10 12 18 18 14 15 15 17 18 18 20 21 21 103.2329 106.9374 108.7924 105.2393 98.562 108.8234 98.9931 123.6414 106.545 105.2414 105.1497 110.6949 106.646 101.955 104.9685 111.6662 102.4764 105.3181 111.4738 94.751 105.1332 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 1 5 7 13 11 5 1 1 5 7 13 11 5 3 4 6 8 14 18 21 3 4 6 8 14 18 21 19 11 7 13 16 16 19 19 11 7 13 16 16 19 7 13 1 1 1 5 2 7 13 1 1 1 5 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.1819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.8259 171.2887 171.0918 177.9654 174.8085 171.4089 176.1487 178.7803 192.3373 187.8436 176.453 180.6362 182.173 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 2 2 3 3 2 2 4 4 9 9 21 21 6 6 9 9 6 6 10 10 4 4 12 12 8 8 15 15 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 11 11 11 11 19 19 19 19 7 7 7 7 19 19 19 19 13 13 13 13 16 16 16 16 16 16 16 16 12 18 12 18 20 21 20 21 8 10 8 10 3 20 3 20 14 15 14 15 14 17 14 17 17 18 17 18 -80.2749 36.7519 169.2795 -73.6936 -82.6768 24.3225 29.3004 136.2996 -170.8938 73.5285 -60.4484 -176.0262 -25.2845 87.0162 82.8883 -164.811 147.7547 39.3054 -82.6056 168.9452 16.2801 132.6082 128.8056 -114.8663 -168.9239 -56.3074 -61.6726 50.9439 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00036 0.00039 0.00141 0.00176 0.00192 0.00281 0.00328 0.00471 0.00523 0.00618 0.00722 0.00832 0.00866 0.00991 0.01043 0.01076 0.01133 0.01201 0.01391 0.01426 0.01517 0.01586 0.01691 0.01797 0.01866 0.01967 0.02009 0.02039 0.02126 0.02168 0.02239 0.02921 0.03571 0.04471 0.05698 0.06261 0.06477 0.06638 0.06875 0.08130 0.09747 0.16226 0.23547 0.42940 0.44400 0.44765 0.45499 0.46012 0.46548 0.47241 0.47701 0.52624 0.52658 0.52672 0.52702 0.52798 0.53361 Angle between quadratic step and forces= 72.71 degrees. 1 2 3 0.00220785 0.00000328 0.00000000 0.00000287 0.00000078 0.00000078 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.84463 1.85357 3.29161 3.46735 1.86758 1.85420 1.82385 3.40514 3.42082 1.86726 1.82333 3.29862 1.82371 3.31083 1.86373 1.82533 3.31762 1.82371 1.86433 1.82404 1.85867 1.80175 1.86641 1.89879 1.83677 1.72023 1.89933 1.72775 2.15795 1.85956 1.83681 1.83521 1.93199 1.86132 1.77945 1.83205 1.94894 1.78855 1.83815 1.94558 1.65372 1.83492 2.98769 3.10365 2.98955 2.98612 3.10608 3.05098 2.99165 3.07437 3.12030 3.35692 3.27849 3.07969 3.15270 3.17952 -1.40106 0.64144 2.95449 -1.28620 -1.44298 0.42451 0.51139 2.37888 -2.98266 1.28331 -1.05502 -3.07224 -0.44130 1.51872 1.44667 -2.87649 2.57881 0.68601 -1.44174 2.94865 0.28414 2.31445 2.24808 -2.00479 -2.94828 -0.98275 -1.07639 0.88914 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00075 0.00086 -0.00007 -0.00003 -0.00001 0.00020 -0.00035 -0.00013 0.00001 0.00158 -0.00000 0.00022 0.00006 -0.00000 -0.00077 -0.00002 -0.00004 -0.00004 -0.00008 -0.00001 0.00040 -0.00024 0.00005 -0.00008 0.00065 0.00171 0.00043 -0.00011 -0.00005 -0.00100 -0.00084 -0.00096 0.00007 0.00002 -0.00113 0.00191 0.00006 -0.00395 -0.00091 -0.00007 -0.00039 0.00021 0.00025 0.00034 0.00050 -0.00009 0.00012 0.00024 0.00009 -0.00026 -0.00061 -0.00019 -0.00003 -0.00043 0.00016 -0.00127 0.00006 -0.00137 0.00306 0.00192 0.00330 0.00216 -0.00031 -0.00203 0.00038 -0.00134 -0.00197 -0.00652 -0.00178 -0.00632 -0.00302 -0.00286 -0.00143 -0.00127 0.00058 0.00017 -0.00036 -0.00078 0.00045 0.00121 0.00034 0.00110 -0.00004 -0.00005 0.00075 0.00086 -0.00007 -0.00003 -0.00001 0.00020 -0.00035 -0.00013 0.00001 0.00158 -0.00000 0.00022 0.00006 -0.00000 -0.00077 -0.00002 -0.00004 -0.00004 -0.00008 -0.00001 0.00040 -0.00025 0.00005 -0.00008 0.00065 0.00171 0.00043 -0.00012 -0.00005 -0.00100 -0.00084 -0.00096 0.00007 0.00002 -0.00113 0.00191 0.00006 -0.00395 -0.00091 -0.00008 -0.00039 0.00021 0.00025 0.00034 0.00050 -0.00009 0.00012 0.00024 0.00009 -0.00026 -0.00062 -0.00019 -0.00003 -0.00043 0.00016 -0.00127 0.00006 -0.00137 0.00306 0.00192 0.00330 0.00216 -0.00031 -0.00203 0.00038 -0.00134 -0.00197 -0.00652 -0.00178 -0.00632 -0.00302 -0.00286 -0.00143 -0.00127 0.00058 0.00017 -0.00036 -0.00078 0.00045 0.00121 0.00034 0.00110 1.84458 1.85352 3.29235 3.46821 1.86751 1.85417 1.82383 3.40534 3.42047 1.86713 1.82334 3.30020 1.82371 3.31105 1.86379 1.82533 3.31685 1.82369 1.86429 1.82400 1.85859 1.80174 1.86681 1.89854 1.83682 1.72015 1.89997 1.72947 2.15838 1.85945 1.83676 1.83421 1.93115 1.86037 1.77952 1.83207 1.94781 1.79046 1.83821 1.94164 1.65280 1.83484 2.98729 3.10386 2.98980 2.98646 3.10658 3.05089 2.99177 3.07462 3.12040 3.35666 3.27787 3.07949 3.15267 3.17909 -1.40090 0.64017 2.95455 -1.28757 -1.43992 0.42643 0.51469 2.38104 -2.98297 1.28128 -1.05464 -3.07357 -0.44327 1.51220 1.44490 -2.88282 2.57579 0.68315 -1.44317 2.94738 0.28472 2.31462 2.24772 -2.00557 -2.94782 -0.98154 -1.07605 0.89023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000008 0.008385 0.002208 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.529756e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 377.2947991036 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) -0.0171649445 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.976134 0.000000 0.980866 1.534039 0.000000 1.741845 2.231038 2.257628 0.000000 3.799407 3.343410 3.303684 5.244339 0.000000 3.311225 2.661938 3.032024 4.690262 0.981199 0.000000 2.826938 1.881962 3.021762 3.763069 2.772448 1.810221 0.000000 3.017751 2.205901 3.065664 3.613812 3.023942 2.193735 0.988113 0.000000 4.037393 3.639180 3.616541 5.644972 0.965140 1.546636 3.255948 3.723371 0.000000 3.608299 2.633963 3.931087 4.393351 3.451338 2.478529 0.964867 1.565353 3.855513 0.000000 2.729538 3.152169 3.173665 0.988282 6.116194 5.548877 4.500328 4.222752 6.575649 5.047301 0.000000 3.145538 3.499122 3.791932 1.552262 6.694225 6.049914 4.837881 4.685096 7.081933 5.252773 0.965067 0.000000 3.778410 3.312885 3.559124 3.826985 3.873542 3.368447 2.720611 1.745554 4.757610 3.235194 4.156287 4.836304 0.000000 3.751058 3.400104 3.678697 3.354781 4.676100 4.108560 3.160599 2.237393 5.507582 3.615730 3.479805 4.138153 0.986242 0.000000 3.507867 3.232826 3.059699 3.694494 3.520449 3.216822 3.007664 2.162981 4.409234 3.724168 4.101266 4.897953 0.965925 1.548480 0.000000 4.248706 4.105011 4.429013 3.114990 6.208404 5.573644 4.333886 3.590333 6.953272 4.661784 2.735948 3.217322 2.740253 1.755610 3.151866 0.000000 4.915684 4.885637 4.981420 3.681542 6.818730 6.271989 5.179265 4.378477 7.600813 5.556301 3.163170 3.711031 3.243132 2.294463 3.516968 0.965064 0.000000 3.580710 3.605063 3.848256 2.225147 6.091006 5.464968 4.248959 3.653957 6.748431 4.672687 1.752016 2.279463 3.099566 2.191763 3.319251 0.986561 1.551674 0.000000 2.806818 3.087859 1.834842 3.838879 2.777886 3.039684 3.846166 3.699805 3.211949 4.806770 4.596772 5.379750 3.729072 4.145976 2.900546 5.282492 5.638061 4.919306 0.000000 3.295509 3.519676 2.365381 3.964693 3.209368 3.433617 4.085726 3.702835 3.834624 5.025061 4.572981 5.444838 3.283472 3.685899 2.351567 4.861955 5.094437 4.619598 0.965242 0.000000 2.997299 2.985281 2.152440 4.260893 1.801924 2.176266 3.313838 3.269753 2.302321 4.236785 5.084226 5.805740 3.565475 4.168960 2.851732 5.516807 5.972637 5.254012 0.983566 1.547512 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:-.0753,-1.6238,-.7722;-.3197,-.7894,-1.2159;-.5497,-1.5698,.0846;1.6387,-1.5549,-.47;-3.2152,.3791,-.0206;-2.517,.6105,-.6699;-.9602,.9525,-1.5281;-.4617,1.3691,-.7835;-3.8361,-.1797,-.5041;-.8848,1.5531,-2.2794;2.6035,-1.489,-.2663;3.0528,-1.7139,-1.0902;.3004,1.8277,.7184;1.2537,1.5888,.636;-.0666,1.1808,1.3347;2.9327,1.1524,.3662;3.447,1.1938,1.1817;2.8707,.1928,.1456;-1.6144,-1.263,1.5471;-1.1681,-.7085,2.199;-2.23,-.6588,1.0744; 1.5310709 0.7797335 0.6769646 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= 2.96D-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 -535.358148053104 -535.358148053 1 5.335062016707e+02 -2.020269614566e+03 5.741189839332e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068021. 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= 3.05D+01 1.28D+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= 1.40D+00 1.84D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.16D-02 1.50D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 2.94D-05 5.85D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 3.95D-08 2.15D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.05D-11 5.35D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.95D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.113 -0.046 73.056 0.349 -0.068 74.605 72.637 0.578 67.751 0.615 -0.320 70.505 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1760.500S Mon Apr 24 18:03:10 2023 -19.12822 -19.12496 -19.12345 -19.12332 -19.12280 -19.12177 -19.11531 -1.02657 -1.01861 -1.01530 -1.00962 -1.00664 -0.99844 -0.99405 -0.54573 -0.53413 -0.53294 -0.52966 -0.52749 -0.52666 -0.51923 -0.43501 -0.42370 -0.41272 -0.39944 -0.39274 -0.38608 -0.37537 -0.32977 -0.32518 -0.32365 -0.32312 -0.32169 -0.32032 -0.31627 0.00316 0.03901 0.05088 0.06007 0.07280 0.09401 0.11053 0.11075 0.12150 0.13430 0.13716 0.14109 0.14479 0.16271 0.16618 0.17298 0.17748 0.18175 0.19083 0.20438 0.20554 0.21688 0.22347 0.22758 0.23630 0.23848 0.24756 0.25402 0.26736 0.26943 0.27768 0.28452 0.28962 0.29624 0.30236 0.32288 0.34796 0.36013 0.38512 0.42514 0.45994 0.48657 0.50227 0.51340 0.52229 0.53377 0.54516 0.56094 0.56767 0.58289 0.59370 0.60923 0.61757 0.62714 0.64695 0.66775 0.91759 0.92762 0.94857 0.96672 0.96838 0.97906 0.99038 1.00518 1.01012 1.02324 1.02904 1.03350 1.04483 1.06471 1.08628 1.08806 1.09634 1.10054 1.11779 1.12046 1.12651 1.22158 1.22601 1.24223 1.26008 1.28323 1.28521 1.30048 1.31245 1.33447 1.33850 1.34307 1.35041 1.36245 1.39478 1.40754 1.41637 1.44285 1.45422 1.46771 1.49040 1.51831 1.57989 1.59168 1.60219 1.62497 1.63325 1.64416 1.69795 1.71281 1.74139 1.74756 1.77164 1.77450 1.79871 1.84896 2.01675 2.01985 2.03630 2.03850 2.04403 2.08573 2.20290 2.27772 2.29436 2.30537 2.33131 2.36270 2.39069 2.42619 2.52887 2.56310 2.57854 2.59593 2.60934 2.65841 2.66296 2.70849 2.72115 2.74561 2.76429 2.77485 2.79475 2.82601 3.06362 3.08035 3.08323 3.08706 3.09326 3.10137 3.11516 3.12606 3.13632 3.14401 3.15741 3.16469 3.18349 3.19573 3.29244 3.29932 3.30198 3.32493 3.33150 3.34136 3.38590 3.66638 3.67935 3.70560 3.71707 3.72455 3.72772 3.75301 3.88762 3.89995 3.90628 3.91113 3.91938 3.93761 3.95819 4.97909 4.99261 4.99728 5.00766 5.01941 5.03055 5.05633 5.35143 5.38362 5.39758 5.40454 5.41618 5.43775 5.48757 5.64796 5.65375 5.65612 5.66416 5.67258 5.68916 5.72150 49.86963 49.87719 49.87869 49.90788 49.91738 49.93291 49.95860 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 -0.745685 0.362286 0.380840 0.435716 -0.718628 0.401712 -0.758863 0.393969 0.316801 0.348188 -0.762779 0.320704 -0.696604 0.434305 0.293606 -0.766128 0.323994 0.433637 -0.692386 0.303759 0.391557 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 -0.002560 -0.000114 -0.016706 -0.006359 0.031307 -0.008497 0.002930 -0.00000 1.93385239e-01 6.62088269e-01 -4.45496209e-01 7.91126058e+01 -4.55817266e-02 7.30561135e+01 3.49241404e-01 -6.84462915e-02 7.46051081e+01 -15.5684 -9.6837 -0.0006 0.0005 0.0010 13.5975 34.0476 35.3883 51.4482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.5017 34.6813 50.4026 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.5783,.9188,1.4677;-.091,.2089,1.4971;.2666,1.4911,.7346;2.0838,.178,1.0001;-2.9836,1.2589,.19;-2.5798,.4571,.5861;-1.5109,-.9346,1.0303;-1.1616,-1.1539,.1324;-3.3342,1.7613,.9357;-1.8377,-1.7606,1.4072;2.9235,-.2444,.6946;3.2982,-.6612,1.4803;-.4904,-1.1915,-1.4786;.4397,-1.5073,-1.3898;-.4159,-.2512,-1.6863;2.0666,-2.1076,-1.1163;2.616,-2.0201,-1.9049;2.4294,-1.4543,-.4722;-.5882,2.429,-.5907;-.3627,2.0894,-1.4657;-1.4773,2.058,-.3926; 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:.5783,.9188,1.4677;-.091,.2089,1.4971;.2666,1.4911,.7346;2.0838,.178,1.0001;-2.9836,1.2589,.19;-2.5798,.4571,.5861;-1.5109,-.9346,1.0303;-1.1616,-1.1539,.1324;-3.3342,1.7613,.9357;-1.8377,-1.7606,1.4072;2.9235,-.2444,.6946;3.2982,-.6612,1.4803;-.4904,-1.1915,-1.4786;.4397,-1.5073,-1.3898;-.4159,-.2512,-1.6863;2.0666,-2.1076,-1.1163;2.616,-2.0201,-1.9049;2.4294,-1.4543,-.4722;-.5882,2.429,-.5907;-.3627,2.0894,-1.4657;-1.4773,2.058,-.3926; 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/ CONF152 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 35 377.2947991036 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) -0.0171649445 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.976134 0.000000 0.980866 1.534039 0.000000 1.741845 2.231038 2.257628 0.000000 3.799407 3.343410 3.303684 5.244339 0.000000 3.311225 2.661938 3.032024 4.690262 0.981199 0.000000 2.826938 1.881962 3.021762 3.763069 2.772448 1.810221 0.000000 3.017751 2.205901 3.065664 3.613812 3.023942 2.193735 0.988113 0.000000 4.037393 3.639180 3.616541 5.644972 0.965140 1.546636 3.255948 3.723371 0.000000 3.608299 2.633963 3.931087 4.393351 3.451338 2.478529 0.964867 1.565353 3.855513 0.000000 2.729538 3.152169 3.173665 0.988282 6.116194 5.548877 4.500328 4.222752 6.575649 5.047301 0.000000 3.145538 3.499122 3.791932 1.552262 6.694225 6.049914 4.837881 4.685096 7.081933 5.252773 0.965067 0.000000 3.778410 3.312885 3.559124 3.826985 3.873542 3.368447 2.720611 1.745554 4.757610 3.235194 4.156287 4.836304 0.000000 3.751058 3.400104 3.678697 3.354781 4.676100 4.108560 3.160599 2.237393 5.507582 3.615730 3.479805 4.138153 0.986242 0.000000 3.507867 3.232826 3.059699 3.694494 3.520449 3.216822 3.007664 2.162981 4.409234 3.724168 4.101266 4.897953 0.965925 1.548480 0.000000 4.248706 4.105011 4.429013 3.114990 6.208404 5.573644 4.333886 3.590333 6.953272 4.661784 2.735948 3.217322 2.740253 1.755610 3.151866 0.000000 4.915684 4.885637 4.981420 3.681542 6.818730 6.271989 5.179265 4.378477 7.600813 5.556301 3.163170 3.711031 3.243132 2.294463 3.516968 0.965064 0.000000 3.580710 3.605063 3.848256 2.225147 6.091006 5.464968 4.248959 3.653957 6.748431 4.672687 1.752016 2.279463 3.099566 2.191763 3.319251 0.986561 1.551674 0.000000 2.806818 3.087859 1.834842 3.838879 2.777886 3.039684 3.846166 3.699805 3.211949 4.806770 4.596772 5.379750 3.729072 4.145976 2.900546 5.282492 5.638061 4.919306 0.000000 3.295509 3.519676 2.365381 3.964693 3.209368 3.433617 4.085726 3.702835 3.834624 5.025061 4.572981 5.444838 3.283472 3.685899 2.351567 4.861955 5.094437 4.619598 0.965242 0.000000 2.997299 2.985281 2.152440 4.260893 1.801924 2.176266 3.313838 3.269753 2.302321 4.236785 5.084226 5.805740 3.565475 4.168960 2.851732 5.516807 5.972637 5.254012 0.983566 1.547512 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:-.0753,-1.6238,-.7722;-.3197,-.7894,-1.2159;-.5497,-1.5698,.0846;1.6387,-1.5549,-.47;-3.2152,.3791,-.0206;-2.517,.6105,-.6699;-.9602,.9525,-1.5281;-.4617,1.3691,-.7835;-3.8361,-.1797,-.5041;-.8848,1.5531,-2.2794;2.6035,-1.489,-.2663;3.0528,-1.7139,-1.0902;.3004,1.8277,.7184;1.2537,1.5888,.636;-.0666,1.1808,1.3347;2.9327,1.1524,.3662;3.447,1.1938,1.1817;2.8707,.1928,.1456;-1.6144,-1.263,1.5471;-1.1681,-.7085,2.199;-2.23,-.6588,1.0744; 1.5310709 0.7797335 0.6769646 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= 2.96D-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 -535.358148053102 -535.358148053 1 5.335062035594e+02 -2.020269615129e+03 5.741189826076e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. PT46.200S Mon Apr 24 18:03:16 2023 -19.12822 -19.12496 -19.12345 -19.12332 -19.12280 -19.12177 -19.11531 -1.02657 -1.01861 -1.01530 -1.00962 -1.00664 -0.99844 -0.99405 -0.54573 -0.53413 -0.53294 -0.52966 -0.52749 -0.52666 -0.51923 -0.43501 -0.42370 -0.41272 -0.39944 -0.39274 -0.38608 -0.37537 -0.32977 -0.32518 -0.32365 -0.32312 -0.32169 -0.32032 -0.31627 0.00316 0.03901 0.05088 0.06007 0.07280 0.09401 0.11053 0.11075 0.12150 0.13430 0.13716 0.14109 0.14479 0.16271 0.16618 0.17298 0.17748 0.18175 0.19083 0.20438 0.20554 0.21688 0.22347 0.22758 0.23630 0.23848 0.24756 0.25402 0.26736 0.26943 0.27768 0.28452 0.28962 0.29624 0.30236 0.32288 0.34796 0.36013 0.38512 0.42514 0.45994 0.48657 0.50227 0.51340 0.52229 0.53377 0.54516 0.56094 0.56767 0.58289 0.59370 0.60923 0.61757 0.62714 0.64695 0.66775 0.91759 0.92762 0.94857 0.96672 0.96838 0.97906 0.99038 1.00518 1.01012 1.02324 1.02904 1.03350 1.04483 1.06471 1.08628 1.08806 1.09634 1.10054 1.11779 1.12046 1.12651 1.22158 1.22601 1.24223 1.26008 1.28323 1.28521 1.30048 1.31245 1.33447 1.33850 1.34307 1.35041 1.36245 1.39478 1.40754 1.41637 1.44285 1.45422 1.46771 1.49040 1.51831 1.57989 1.59168 1.60219 1.62497 1.63325 1.64416 1.69795 1.71281 1.74139 1.74756 1.77164 1.77450 1.79871 1.84896 2.01675 2.01985 2.03630 2.03850 2.04403 2.08573 2.20290 2.27772 2.29436 2.30537 2.33131 2.36270 2.39069 2.42619 2.52887 2.56310 2.57854 2.59593 2.60934 2.65841 2.66296 2.70849 2.72115 2.74561 2.76429 2.77485 2.79475 2.82601 3.06362 3.08035 3.08323 3.08706 3.09326 3.10137 3.11516 3.12606 3.13632 3.14401 3.15741 3.16469 3.18349 3.19573 3.29244 3.29932 3.30198 3.32493 3.33150 3.34136 3.38590 3.66638 3.67935 3.70560 3.71707 3.72455 3.72772 3.75301 3.88762 3.89995 3.90628 3.91113 3.91938 3.93761 3.95819 4.97909 4.99261 4.99728 5.00766 5.01941 5.03055 5.05633 5.35143 5.38362 5.39758 5.40454 5.41618 5.43775 5.48757 5.64796 5.65375 5.65612 5.66416 5.67258 5.68916 5.72150 49.86963 49.87719 49.87869 49.90788 49.91738 49.93291 49.95860 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 -0.745685 0.362286 0.380840 0.435716 -0.718628 0.401712 -0.758863 0.393969 0.316801 0.348188 -0.762779 0.320704 -0.696604 0.434305 0.293607 -0.766128 0.323994 0.433637 -0.692386 0.303759 0.391557 0.00000 0.4915 1.6829 -1.1323 2.0871 -43.9169 -63.5472 -36.1349 -1.2304 7.2479 0.2410 3.9494 -15.6809 11.7314 -1.2304 7.2479 0.2410 7.3536 8.1056 -3.5376 2.8291 -17.2588 -18.5417 11.0230 17.7128 -18.7338 14.2668 -1087.2343 -622.7362 -237.7448 51.3941 108.6826 -22.3973 -19.7353 19.1095 -14.6294 -335.9407 -210.3557 -135.6588 72.6013 10.5856 -24.5072 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF152 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3581481 RMSD=8.897e-10 Dipole=-0.2075593,-0.791584,0.067377 Quadrupole=1.9719869,-7.2834997,5.3115128,-2.7023836,-7.7416365,-5.5137254 PG=C01 [X(H14O7)] 0 0.5783172129 0.918830895 1.4677141795 0 -0.0909647189 0.2088763618 1.4970929067 0 0.2666097769 1.4910540096 0.734572656 0 2.0837916886 0.177953385 1.0000920612 0 -2.9835922077 1.2588737347 0.1899575334 0 -2.5798142308 0.4571325683 0.5860971454 0 -1.510913544 -0.9346417327 1.0303012257 0 -1.1616456629 -1.1538875943 0.1323529376 0 -3.3342092992 1.7612522587 0.9357309043 0 -1.8376859121 -1.7605521123 1.4072093647 0 2.9234736208 -0.2443500835 0.6946499907 0 3.298227016 -0.6611516115 1.4802651016 0 -0.4904301257 -1.1915450242 -1.4785509064 0 0.439671936 -1.5072945843 -1.3897547542 0 -0.4159060263 -0.2511721641 -1.6862906678 0 2.0666352825 -2.1076070738 -1.1162922129 0 2.6159514988 -2.0200982016 -1.9049251059 0 2.4294125498 -1.4543006643 -0.4721759677 0 -0.5881579244 2.4289707909 -0.5906937387 0 -0.3626764786 2.0894156234 -1.4656525197 0 -1.4772703946 2.0579824112 -0.3925799424 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:.5783,.9188,1.4677;-.091,.2089,1.4971;.2666,1.4911,.7346;2.0838,.178,1.0001;-2.9836,1.2589,.19;-2.5798,.4571,.5861;-1.5109,-.9346,1.0303;-1.1616,-1.1539,.1324;-3.3342,1.7613,.9357;-1.8377,-1.7606,1.4072;2.9235,-.2444,.6946;3.2982,-.6612,1.4803;-.4904,-1.1915,-1.4786;.4397,-1.5073,-1.3898;-.4159,-.2512,-1.6863;2.0666,-2.1076,-1.1163;2.616,-2.0201,-1.9049;2.4294,-1.4543,-.4722;-.5882,2.429,-.5907;-.3627,2.0894,-1.4657;-1.4773,2.058,-.3926; 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/ CONF152 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 35 377.2947991036 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) -0.0171649445 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.976134 0.000000 0.980866 1.534039 0.000000 1.741845 2.231038 2.257628 0.000000 3.799407 3.343410 3.303684 5.244339 0.000000 3.311225 2.661938 3.032024 4.690262 0.981199 0.000000 2.826938 1.881962 3.021762 3.763069 2.772448 1.810221 0.000000 3.017751 2.205901 3.065664 3.613812 3.023942 2.193735 0.988113 0.000000 4.037393 3.639180 3.616541 5.644972 0.965140 1.546636 3.255948 3.723371 0.000000 3.608299 2.633963 3.931087 4.393351 3.451338 2.478529 0.964867 1.565353 3.855513 0.000000 2.729538 3.152169 3.173665 0.988282 6.116194 5.548877 4.500328 4.222752 6.575649 5.047301 0.000000 3.145538 3.499122 3.791932 1.552262 6.694225 6.049914 4.837881 4.685096 7.081933 5.252773 0.965067 0.000000 3.778410 3.312885 3.559124 3.826985 3.873542 3.368447 2.720611 1.745554 4.757610 3.235194 4.156287 4.836304 0.000000 3.751058 3.400104 3.678697 3.354781 4.676100 4.108560 3.160599 2.237393 5.507582 3.615730 3.479805 4.138153 0.986242 0.000000 3.507867 3.232826 3.059699 3.694494 3.520449 3.216822 3.007664 2.162981 4.409234 3.724168 4.101266 4.897953 0.965925 1.548480 0.000000 4.248706 4.105011 4.429013 3.114990 6.208404 5.573644 4.333886 3.590333 6.953272 4.661784 2.735948 3.217322 2.740253 1.755610 3.151866 0.000000 4.915684 4.885637 4.981420 3.681542 6.818730 6.271989 5.179265 4.378477 7.600813 5.556301 3.163170 3.711031 3.243132 2.294463 3.516968 0.965064 0.000000 3.580710 3.605063 3.848256 2.225147 6.091006 5.464968 4.248959 3.653957 6.748431 4.672687 1.752016 2.279463 3.099566 2.191763 3.319251 0.986561 1.551674 0.000000 2.806818 3.087859 1.834842 3.838879 2.777886 3.039684 3.846166 3.699805 3.211949 4.806770 4.596772 5.379750 3.729072 4.145976 2.900546 5.282492 5.638061 4.919306 0.000000 3.295509 3.519676 2.365381 3.964693 3.209368 3.433617 4.085726 3.702835 3.834624 5.025061 4.572981 5.444838 3.283472 3.685899 2.351567 4.861955 5.094437 4.619598 0.965242 0.000000 2.997299 2.985281 2.152440 4.260893 1.801924 2.176266 3.313838 3.269753 2.302321 4.236785 5.084226 5.805740 3.565475 4.168960 2.851732 5.516807 5.972637 5.254012 0.983566 1.547512 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:-.0753,-1.6238,-.7722;-.3197,-.7894,-1.2159;-.5497,-1.5698,.0846;1.6387,-1.5549,-.47;-3.2152,.3791,-.0206;-2.517,.6105,-.6699;-.9602,.9525,-1.5281;-.4617,1.3691,-.7835;-3.8361,-.1797,-.5041;-.8848,1.5531,-2.2794;2.6035,-1.489,-.2663;3.0528,-1.7139,-1.0902;.3004,1.8277,.7184;1.2537,1.5888,.636;-.0666,1.1808,1.3347;2.9327,1.1524,.3662;3.447,1.1938,1.1817;2.8707,.1928,.1456;-1.6144,-1.263,1.5471;-1.1681,-.7085,2.199;-2.23,-.6588,1.0744; 1.5310709 0.7797335 0.6769646 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= 2.96D-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 -535.358148053102 -535.358148053 1 5.335062035594e+02 -2.020269615129e+03 5.741189826076e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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 7.7803 159.36 0.0438 0.000 34 36 0.26679 35 36 0.63320 -535.072226340 2 Singlet-A 7.8114 158.72 0.1018 0.000 31 36 -0.16427 32 36 -0.13081 34 36 0.58997 35 36 -0.26761 3 Singlet-A 7.8860 157.22 0.0340 0.000 30 36 0.19043 31 36 0.64051 34 36 0.11268 4 Singlet-A 7.9465 156.02 0.0257 0.000 30 36 -0.10825 33 36 0.64395 33 37 0.15059 34 36 0.11520 5 Singlet-A 7.9875 155.22 0.0056 0.000 30 36 -0.41492 30 37 0.13196 32 36 0.47162 33 36 -0.17032 34 36 0.14296 6 Singlet-A 8.0441 154.13 0.0850 0.000 30 36 0.46988 31 36 -0.16957 32 36 0.44662 32 37 0.17615 7 Singlet-A 8.1359 152.39 0.1929 0.000 29 36 0.67004 8 Singlet-A 8.8422 140.22 0.0156 0.000 32 36 0.15217 32 37 -0.27010 32 39 0.13010 33 37 0.14112 35 37 0.54137 35 39 -0.11654 9 Singlet-A 8.8915 139.44 0.0155 0.000 30 37 0.11016 32 37 0.18754 33 36 -0.17006 33 37 0.58715 33 40 0.17597 10 Singlet-A 8.9415 138.66 0.0464 0.000 30 36 -0.12917 30 38 -0.14624 30 40 0.11494 32 37 0.45042 33 37 -0.13225 34 37 0.22542 35 37 0.33024 11 Singlet-A 8.9918 137.89 0.0274 0.000 30 37 -0.35372 31 37 0.13871 32 36 0.10169 32 37 -0.18432 32 38 0.12606 34 37 0.38076 35 37 -0.19003 35 38 0.18797 12 Singlet-A 9.0455 137.07 0.0096 0.000 28 36 0.13008 30 37 0.24038 31 37 -0.20055 32 37 -0.13295 34 36 0.10136 34 37 0.44360 34 38 -0.28847 35 38 -0.21110 13 Singlet-A 9.1039 136.19 0.0116 0.000 29 38 0.12933 31 37 0.59184 34 38 -0.17277 35 38 -0.24478 14 Singlet-A 9.1351 135.72 0.0133 0.000 29 36 -0.10245 29 37 -0.23573 29 38 -0.23277 30 37 0.17198 31 37 0.15221 31 38 -0.26731 34 38 -0.14739 35 38 0.40951 15 Singlet-A 9.1723 135.17 0.0063 0.000 30 37 0.31034 30 38 0.19548 31 37 0.15633 34 37 0.23225 34 38 0.44942 35 38 0.12247 16 Singlet-A 9.1857 134.97 0.0217 0.000 28 36 -0.15929 29 37 0.14705 29 38 0.11045 30 37 0.11009 31 38 0.40639 32 38 0.11187 33 38 -0.12354 34 38 -0.30363 35 38 0.31778 17 Singlet-A 9.2948 133.39 0.0208 0.000 28 36 0.15405 29 38 0.37009 30 38 0.19282 31 38 -0.30505 32 38 -0.18992 33 38 -0.15557 35 37 0.10831 35 38 0.15478 35 39 0.17584 18 Singlet-A 9.3173 133.07 0.0133 0.000 29 37 0.51047 30 37 0.16504 30 38 -0.20295 31 38 -0.26369 33 37 -0.10662 35 39 -0.17852 19 Singlet-A 9.3695 132.33 0.0127 0.000 28 36 -0.18095 30 38 -0.16837 32 37 -0.13380 33 38 0.18993 34 39 -0.10102 35 39 0.55054 20 Singlet-A 9.3964 131.95 0.0017 0.000 28 36 -0.23222 29 37 0.19051 29 38 -0.29052 30 37 -0.13060 30 38 0.44517 31 38 -0.10428 32 38 -0.18000 34 38 -0.12005 PT1627.700S Mon Apr 24 18:06:41 2023 -19.12822 -19.12496 -19.12345 -19.12332 -19.12280 -19.12177 -19.11531 -1.02657 -1.01861 -1.01530 -1.00962 -1.00664 -0.99844 -0.99405 -0.54573 -0.53413 -0.53294 -0.52966 -0.52749 -0.52666 -0.51923 -0.43501 -0.42370 -0.41272 -0.39944 -0.39274 -0.38608 -0.37537 -0.32977 -0.32518 -0.32365 -0.32312 -0.32169 -0.32032 -0.31627 0.00316 0.03901 0.05088 0.06007 0.07280 0.09401 0.11053 0.11075 0.12150 0.13430 0.13716 0.14109 0.14479 0.16271 0.16618 0.17298 0.17748 0.18175 0.19083 0.20438 0.20554 0.21688 0.22347 0.22758 0.23630 0.23848 0.24756 0.25402 0.26736 0.26943 0.27768 0.28452 0.28962 0.29624 0.30236 0.32288 0.34796 0.36013 0.38512 0.42514 0.45994 0.48657 0.50227 0.51340 0.52229 0.53377 0.54516 0.56094 0.56767 0.58289 0.59370 0.60923 0.61757 0.62714 0.64695 0.66775 0.91759 0.92762 0.94857 0.96672 0.96838 0.97906 0.99038 1.00518 1.01012 1.02324 1.02904 1.03350 1.04483 1.06471 1.08628 1.08806 1.09634 1.10054 1.11779 1.12046 1.12651 1.22158 1.22601 1.24223 1.26008 1.28323 1.28521 1.30048 1.31245 1.33447 1.33850 1.34307 1.35041 1.36245 1.39478 1.40754 1.41637 1.44285 1.45422 1.46771 1.49040 1.51831 1.57989 1.59168 1.60219 1.62497 1.63325 1.64416 1.69795 1.71281 1.74139 1.74756 1.77164 1.77450 1.79871 1.84896 2.01675 2.01985 2.03630 2.03850 2.04403 2.08573 2.20290 2.27772 2.29436 2.30537 2.33131 2.36270 2.39069 2.42619 2.52887 2.56310 2.57854 2.59593 2.60934 2.65841 2.66296 2.70849 2.72115 2.74561 2.76429 2.77485 2.79475 2.82601 3.06362 3.08035 3.08323 3.08706 3.09326 3.10137 3.11516 3.12606 3.13632 3.14401 3.15741 3.16469 3.18349 3.19573 3.29244 3.29932 3.30198 3.32493 3.33150 3.34136 3.38590 3.66638 3.67935 3.70560 3.71707 3.72455 3.72772 3.75301 3.88762 3.89995 3.90628 3.91113 3.91938 3.93761 3.95819 4.97909 4.99261 4.99728 5.00766 5.01941 5.03055 5.05633 5.35143 5.38362 5.39758 5.40454 5.41618 5.43775 5.48757 5.64796 5.65375 5.65612 5.66416 5.67258 5.68916 5.72150 49.86963 49.87719 49.87869 49.90788 49.91738 49.93291 49.95860 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 -0.745685 0.362286 0.380840 0.435716 -0.718628 0.401712 -0.758863 0.393969 0.316801 0.348188 -0.762779 0.320704 -0.696604 0.434305 0.293607 -0.766128 0.323994 0.433637 -0.692386 0.303759 0.391557 -0.00000 0.4915 1.6829 -1.1323 2.0871 -43.9169 -63.5472 -36.1349 -1.2304 7.2479 0.2410 3.9494 -15.6809 11.7314 -1.2304 7.2479 0.2410 7.3536 8.1056 -3.5376 2.8291 -17.2588 -18.5417 11.0230 17.7128 -18.7338 14.2668 -1087.2343 -622.7362 -237.7448 51.3941 108.6826 -22.3973 -19.7353 19.1095 -14.6294 -335.9407 -210.3557 -135.6588 72.6013 10.5856 -24.5072 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF152 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3581481 RMSD=8.897e-10 PG=C01 [X(H14O7)] 0 0.5783172129 0.918830895 1.4677141795 0 -0.0909647189 0.2088763618 1.4970929067 0 0.2666097769 1.4910540096 0.734572656 0 2.0837916886 0.177953385 1.0000920612 0 -2.9835922077 1.2588737347 0.1899575334 0 -2.5798142308 0.4571325683 0.5860971454 0 -1.510913544 -0.9346417327 1.0303012257 0 -1.1616456629 -1.1538875943 0.1323529376 0 -3.3342092992 1.7612522587 0.9357309043 0 -1.8376859121 -1.7605521123 1.4072093647 0 2.9234736208 -0.2443500835 0.6946499907 0 3.298227016 -0.6611516115 1.4802651016 0 -0.4904301257 -1.1915450242 -1.4785509064 0 0.439671936 -1.5072945843 -1.3897547542 0 -0.4159060263 -0.2511721641 -1.6862906678 0 2.0666352825 -2.1076070738 -1.1162922129 0 2.6159514988 -2.0200982016 -1.9049251059 0 2.4294125498 -1.4543006643 -0.4721759677 0 -0.5881579244 2.4289707909 -0.5906937387 0 -0.3626764786 2.0894156234 -1.4656525197 0 -1.4772703946 2.0579824112 -0.3925799424 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:.5783,.9188,1.4677;-.091,.2089,1.4971;.2666,1.4911,.7346;2.0838,.178,1.0001;-2.9836,1.2589,.19;-2.5798,.4571,.5861;-1.5109,-.9346,1.0303;-1.1616,-1.1539,.1324;-3.3342,1.7613,.9357;-1.8377,-1.7606,1.4072;2.9235,-.2444,.6946;3.2982,-.6612,1.4803;-.4904,-1.1915,-1.4786;.4397,-1.5073,-1.3898;-.4159,-.2512,-1.6863;2.0666,-2.1076,-1.1163;2.616,-2.0201,-1.9049;2.4294,-1.4543,-.4722;-.5882,2.429,-.5907;-.3627,2.0894,-1.4657;-1.4773,2.058,-.3926; 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/ CONF152 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 35 377.2947991036 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) -0.0171649445 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.976134 0.000000 0.980866 1.534039 0.000000 1.741845 2.231038 2.257628 0.000000 3.799407 3.343410 3.303684 5.244339 0.000000 3.311225 2.661938 3.032024 4.690262 0.981199 0.000000 2.826938 1.881962 3.021762 3.763069 2.772448 1.810221 0.000000 3.017751 2.205901 3.065664 3.613812 3.023942 2.193735 0.988113 0.000000 4.037393 3.639180 3.616541 5.644972 0.965140 1.546636 3.255948 3.723371 0.000000 3.608299 2.633963 3.931087 4.393351 3.451338 2.478529 0.964867 1.565353 3.855513 0.000000 2.729538 3.152169 3.173665 0.988282 6.116194 5.548877 4.500328 4.222752 6.575649 5.047301 0.000000 3.145538 3.499122 3.791932 1.552262 6.694225 6.049914 4.837881 4.685096 7.081933 5.252773 0.965067 0.000000 3.778410 3.312885 3.559124 3.826985 3.873542 3.368447 2.720611 1.745554 4.757610 3.235194 4.156287 4.836304 0.000000 3.751058 3.400104 3.678697 3.354781 4.676100 4.108560 3.160599 2.237393 5.507582 3.615730 3.479805 4.138153 0.986242 0.000000 3.507867 3.232826 3.059699 3.694494 3.520449 3.216822 3.007664 2.162981 4.409234 3.724168 4.101266 4.897953 0.965925 1.548480 0.000000 4.248706 4.105011 4.429013 3.114990 6.208404 5.573644 4.333886 3.590333 6.953272 4.661784 2.735948 3.217322 2.740253 1.755610 3.151866 0.000000 4.915684 4.885637 4.981420 3.681542 6.818730 6.271989 5.179265 4.378477 7.600813 5.556301 3.163170 3.711031 3.243132 2.294463 3.516968 0.965064 0.000000 3.580710 3.605063 3.848256 2.225147 6.091006 5.464968 4.248959 3.653957 6.748431 4.672687 1.752016 2.279463 3.099566 2.191763 3.319251 0.986561 1.551674 0.000000 2.806818 3.087859 1.834842 3.838879 2.777886 3.039684 3.846166 3.699805 3.211949 4.806770 4.596772 5.379750 3.729072 4.145976 2.900546 5.282492 5.638061 4.919306 0.000000 3.295509 3.519676 2.365381 3.964693 3.209368 3.433617 4.085726 3.702835 3.834624 5.025061 4.572981 5.444838 3.283472 3.685899 2.351567 4.861955 5.094437 4.619598 0.965242 0.000000 2.997299 2.985281 2.152440 4.260893 1.801924 2.176266 3.313838 3.269753 2.302321 4.236785 5.084226 5.805740 3.565475 4.168960 2.851732 5.516807 5.972637 5.254012 0.983566 1.547512 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:-.0753,-1.6238,-.7722;-.3197,-.7894,-1.2159;-.5497,-1.5698,.0846;1.6387,-1.5549,-.47;-3.2152,.3791,-.0206;-2.517,.6105,-.6699;-.9602,.9525,-1.5281;-.4617,1.3691,-.7835;-3.8361,-.1797,-.5041;-.8848,1.5531,-2.2794;2.6035,-1.489,-.2663;3.0528,-1.7139,-1.0902;.3004,1.8277,.7184;1.2537,1.5888,.636;-.0666,1.1808,1.3347;2.9327,1.1524,.3662;3.447,1.1938,1.1817;2.8707,.1928,.1456;-1.6144,-1.263,1.5471;-1.1681,-.7085,2.199;-2.23,-.6588,1.0744; 1.5310709 0.7797335 0.6769646 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= 1.81D-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 -535.363661446412 -535.377216593803 -0.013555147391 -535.377278988530 -0.000062394727 -535.377290969380 -0.000011980850 -535.377297716540 -0.000006747160 -535.377297765615 -0.000000049075 -535.377297770341 -0.000000004726 -535.377297770739 -0.000000000399 -535.377297771 8 5.334593612876e+02 -2.020413314867e+03 5.742903748994e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 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. PT480.700S Mon Apr 24 18:07:41 2023 -19.12793 -19.12473 -19.12316 -19.12307 -19.12255 -19.12156 -19.11515 -1.02554 -1.01753 -1.01424 -1.00857 -1.00550 -0.99731 -0.99299 -0.54461 -0.53293 -0.53172 -0.52851 -0.52636 -0.52549 -0.51821 -0.43508 -0.42375 -0.41292 -0.39957 -0.39294 -0.38633 -0.37570 -0.33002 -0.32544 -0.32384 -0.32335 -0.32187 -0.32052 -0.31655 0.00248 0.03768 0.04909 0.05863 0.07123 0.09262 0.10924 0.10950 0.12050 0.13295 0.13580 0.14016 0.14368 0.16095 0.16455 0.17128 0.17494 0.18006 0.18787 0.20156 0.20314 0.21416 0.21749 0.22335 0.23336 0.23438 0.24164 0.25100 0.26411 0.26698 0.27515 0.28198 0.28538 0.29275 0.29722 0.30899 0.33713 0.34666 0.37227 0.40562 0.44017 0.46241 0.48332 0.48788 0.49640 0.50715 0.51636 0.52542 0.53339 0.54377 0.54862 0.55664 0.56148 0.57300 0.58163 0.59224 0.61180 0.62602 0.63943 0.65034 0.66212 0.68046 0.70058 0.70766 0.72850 0.73830 0.74920 0.75810 0.77212 0.77443 0.79167 0.80824 0.81880 0.82740 0.82952 0.83931 0.85934 0.86542 0.87286 0.88459 0.89620 0.90336 0.92185 0.92407 0.94311 0.94499 0.95640 0.96596 0.97426 0.98775 0.99475 1.00626 1.01642 1.02242 1.03788 1.05064 1.05466 1.06222 1.06879 1.08200 1.09074 1.10238 1.10358 1.11244 1.12258 1.13751 1.14395 1.15031 1.15900 1.17510 1.18970 1.21031 1.22509 1.22907 1.25299 1.26656 1.27427 1.29423 1.31131 1.32519 1.32852 1.34415 1.34911 1.36655 1.39335 1.42627 1.43448 1.44557 1.46964 1.49681 1.50690 1.51398 1.53644 1.54810 1.55561 1.56255 1.58121 1.58815 1.60431 1.62786 1.63027 1.65414 1.67567 1.70804 1.72267 1.79421 1.81371 1.82919 1.85858 1.88599 1.89417 2.00818 2.02333 2.12176 2.18306 2.19493 2.22079 2.24046 2.26282 2.26689 2.36993 2.64224 2.69846 2.70390 2.71946 2.73054 2.75349 2.76067 2.79278 2.80136 2.81833 2.86534 2.87612 2.89767 2.98578 3.08658 3.09957 3.13094 3.13724 3.15476 3.16366 3.16855 3.18234 3.23532 3.24752 3.25113 3.27770 3.28917 3.29843 3.30613 3.31014 3.34247 3.37070 3.39924 3.40161 3.42876 3.43854 3.44117 3.46182 3.46449 3.47499 3.49055 3.50390 3.52401 3.53488 3.54683 3.56317 3.57643 3.60488 3.62988 3.77729 3.79017 3.80764 3.82538 3.82840 3.85582 3.97986 4.00880 4.02775 4.03518 4.04184 4.05080 4.09648 4.13766 4.15198 4.16167 4.17631 4.20134 4.21578 4.25336 4.26772 4.27613 4.30406 4.31982 4.32848 4.34188 4.37224 4.40259 4.62784 4.63183 4.64277 4.64826 4.65354 4.69562 4.76234 4.83596 4.84442 4.85056 4.85724 4.86798 4.88493 4.89496 5.02117 5.02725 5.03447 5.05340 5.07670 5.08082 5.12830 5.13932 5.14898 5.16595 5.17852 5.18556 5.20250 5.22807 5.27192 5.28028 5.28299 5.28725 5.29093 5.30074 5.34082 5.35127 5.36166 5.36606 5.37618 5.38979 5.39419 5.40684 5.42296 5.43366 5.44758 5.45715 5.46470 5.47325 5.50814 5.57175 5.57919 5.58098 5.58587 5.59482 5.59981 5.61210 5.63066 5.65650 5.68396 5.69738 5.70353 5.71986 5.76229 5.78659 5.79208 5.81419 5.82509 5.86463 5.91305 5.95609 6.92611 6.93525 6.94007 6.96929 6.98280 6.98966 7.00287 7.00918 7.01783 7.04066 7.05788 7.07805 7.08617 7.14007 14.35468 14.35808 14.37185 14.38057 14.38377 14.38710 14.39098 14.39211 14.39886 14.40539 14.40745 14.41059 14.41956 14.43728 14.44983 14.45084 14.46014 14.46353 14.47799 14.48900 14.52227 14.66187 14.66570 14.67113 14.67679 14.68057 14.68757 14.68890 15.06075 15.06165 15.06549 15.06656 15.06960 15.07502 15.08840 49.99683 50.00701 50.01294 50.01882 50.03179 50.05269 50.06300 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 -0.822392 0.366687 0.436048 0.519581 -0.753313 0.444860 -0.738957 0.451456 0.291189 0.310141 -0.829246 0.300624 -0.755403 0.491866 0.288757 -0.810960 0.299838 0.502665 -0.735283 0.286514 0.455329 -0.00000 0.4455 1.6395 -1.0831 2.0149 -43.5342 -62.2837 -36.0410 -1.1085 6.9521 0.1183 3.7521 -14.9974 11.2453 -1.1085 6.9521 0.1183 6.9498 8.0212 -3.8558 2.9002 -16.6803 -17.5524 10.6974 17.0238 -17.8876 13.7424 -1081.7943 -613.2861 -237.1832 50.2967 104.4328 -20.1571 -19.7157 19.0821 -15.1498 -331.0885 -210.3898 -134.0895 71.0295 9.5858 -23.9284 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF152 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3772978 RMSD=8.092e-09 Dipole=-0.212471,-0.761349,0.0599798 Quadrupole=1.8462537,-6.8799324,5.0336788,-2.5657458,-7.4635903,-5.2989601 PG=C01 [X(H14O7)] 0 0.5783172129 0.918830895 1.4677141795 0 -0.0909647189 0.2088763618 1.4970929067 0 0.2666097769 1.4910540096 0.734572656 0 2.0837916886 0.177953385 1.0000920612 0 -2.9835922077 1.2588737347 0.1899575334 0 -2.5798142308 0.4571325683 0.5860971454 0 -1.510913544 -0.9346417327 1.0303012257 0 -1.1616456629 -1.1538875943 0.1323529376 0 -3.3342092992 1.7612522587 0.9357309043 0 -1.8376859121 -1.7605521123 1.4072093647 0 2.9234736208 -0.2443500835 0.6946499907 0 3.298227016 -0.6611516115 1.4802651016 0 -0.4904301257 -1.1915450242 -1.4785509064 0 0.439671936 -1.5072945843 -1.3897547542 0 -0.4159060263 -0.2511721641 -1.6862906678 0 2.0666352825 -2.1076070738 -1.1162922129 0 2.6159514988 -2.0200982016 -1.9049251059 0 2.4294125498 -1.4543006643 -0.4721759677 0 -0.5881579244 2.4289707909 -0.5906937387 0 -0.3626764786 2.0894156234 -1.4656525197 0 -1.4772703946 2.0579824112 -0.3925799424