Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF1 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:-.871,.9007,-1.6935;-1.6161,.4096,-1.2855;-.5408,1.4523,-.9622;2.2472,.2114,-.535;-1.074,-.2742,1.8095;-.4668,-.9904,1.5316;-2.8125,-.4445,-.2743;-2.2452,-.4078,.5312;-.6265,.5442,1.5261;-3.5022,.2076,-.1161;2.6562,.8331,.1015;2.8411,.289,.8744;1.1395,-.8521,-1.4623;1.39,-1.2283,-2.3118;.3739,-.2467,-1.6362;.5948,-2.2741,.8308;.7991,-1.8406,-.0221;-.0312,-2.9688,.6034;.2475,1.9583,.6843;1.1638,1.6335,.5309;.3347,2.8544,1.0226; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071432/Gau-17191.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071432/" 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/ CONF1 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 4 5 5 5 6 7 7 9 11 11 13 13 13 16 16 19 19 2 3 15 7 19 11 13 6 8 9 16 8 10 19 12 20 14 15 17 17 18 20 21 0.9813 0.9738 1.6939 1.7842 1.8942 0.9793 1.7938 0.9792 1.7389 0.9748 1.8072 0.9859 0.9623 1.8634 0.963 1.7471 0.9622 0.9915 1.7796 0.9783 0.9624 0.9842 0.9618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 6 6 8 2 2 8 4 4 12 4 4 4 14 14 15 6 6 17 3 3 3 9 9 20 1 1 1 3 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 19 19 19 3 15 15 19 8 9 9 8 10 10 12 20 20 14 15 17 15 17 17 17 18 18 9 20 21 20 21 21 103.2197 101.8317 96.2627 160.9492 98.794 104.2972 99.2063 93.4022 104.4434 104.6457 104.0734 95.3799 103.0351 121.8323 101.8517 91.6671 106.5533 123.1684 109.4767 98.3999 102.8446 104.4599 89.7025 99.4291 126.322 104.8765 126.2056 106.1272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 11 5 5 5 1 13 11 1 11 5 5 5 1 13 11 2 4 6 8 9 15 17 20 2 4 6 8 9 15 17 20 7 13 16 7 19 13 16 19 7 13 16 7 19 13 16 19 9 5 1 1 2 5 7 6 9 5 1 1 2 5 7 6 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 169.8798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.4302 174.0152 172.4859 171.1604 173.2517 176.9749 173.3141 180.3073 176.5249 182.2021 178.3966 185.4671 186.4094 186.8093 187.5887 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 3 3 15 15 2 15 2 2 2 3 3 3 1 1 1 6 6 9 9 8 8 9 9 6 6 6 8 8 8 12 12 12 20 20 20 4 4 4 12 12 12 4 4 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 7 7 7 7 3 3 13 13 13 13 13 13 19 19 19 7 7 7 7 16 16 16 16 19 19 19 19 19 19 13 13 13 13 13 13 19 19 19 19 19 19 16 16 16 16 16 16 8 10 8 10 19 19 4 14 17 4 14 17 9 20 21 2 10 2 10 17 18 17 18 3 20 21 3 20 21 14 15 17 14 15 17 3 9 21 3 9 21 6 18 6 18 6 18 -33.2349 71.8947 64.4637 169.5933 66.2619 -37.4868 -122.7747 108.7532 -28.9168 -18.5979 -147.07 75.2599 -41.4309 63.6032 -178.2607 -76.9786 178.3488 28.5543 -76.1184 61.2185 -45.1562 -39.495 -145.8697 79.8296 -19.0526 -144.0158 -19.9915 -118.8738 116.163 -113.2265 128.5361 18.9546 144.0585 25.821 -83.7605 -24.0104 66.5186 -156.2041 -128.9435 -38.4146 98.8628 74.9628 179.87 -154.5875 -49.6803 -27.466 77.4412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 394.9160207465 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= 2.16D-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 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00109 0.00261 0.00308 0.00425 0.00445 0.00563 0.00639 0.01049 0.01113 0.01202 0.01408 0.01472 0.01993 0.02287 0.03021 0.03684 0.03904 0.04202 0.04370 0.04580 0.04908 0.04994 0.05022 0.05330 0.05353 0.05619 0.05904 0.06148 0.06342 0.06429 0.06583 0.06646 0.06776 0.07312 0.07471 0.07619 0.07945 0.08392 0.09677 0.10384 0.10870 0.12357 0.45241 0.45737 0.47114 0.47676 0.48645 0.49632 0.49883 0.50491 0.51889 0.54870 0.54960 0.54991 0.55062 0.58265 -2.05553468e-08 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 1.85324 1.84824 3.30673 3.46551 3.50598 1.85484 3.40705 1.85472 3.35529 1.84772 3.43871 1.86412 1.82351 3.50786 1.82452 3.36706 1.82304 1.86928 3.39136 1.85403 1.82373 1.86132 1.82314 1.81129 1.81573 1.67501 2.88426 1.75441 1.82045 1.75975 1.59452 1.93182 1.83696 1.83135 1.68113 1.89279 2.16238 1.80748 1.48134 1.86497 2.18399 1.91525 1.74442 1.89570 1.83521 1.51044 1.78898 2.23383 1.79739 2.20072 1.85952 2.95371 2.97079 3.04799 2.98249 3.01117 2.98555 3.09370 2.99379 3.18392 3.02557 3.15093 3.06980 3.25777 3.26264 3.32564 3.30812 -0.49768 1.34322 1.20699 3.04788 1.26818 -0.58297 -2.08371 1.89131 -0.56954 -0.25542 -2.56358 1.25876 -0.82793 0.96175 3.10679 -1.37220 2.98419 0.47742 -1.44937 1.02692 -0.87746 -0.77142 -2.67580 1.41410 -0.35837 -2.50379 -0.36728 -2.13975 1.99801 -1.90872 2.27553 0.37161 2.47383 0.37489 -1.52903 -0.36944 1.15454 -2.74868 -2.22826 -0.70428 1.67569 1.36532 -2.96292 -2.69288 -0.73794 -0.40954 1.54540 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00007 -0.00035 0.00002 -0.00033 -0.00000 -0.00013 0.00001 -0.00000 0.00001 -0.00000 -0.00018 0.00000 -0.00015 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00013 0.00002 -0.00003 -0.00002 0.00002 0.00011 -0.00026 -0.00020 -0.00002 -0.00002 0.00012 -0.00018 -0.00003 0.00006 -0.00016 0.00002 0.00018 -0.00010 -0.00008 -0.00004 -0.00003 0.00005 0.00026 0.00001 -0.00035 -0.00002 0.00002 0.00003 -0.00002 0.00006 0.00019 -0.00020 0.00001 -0.00004 -0.00006 -0.00003 0.00001 0.00007 0.00004 -0.00010 -0.00004 -0.00007 0.00019 -0.00015 -0.00029 -0.00010 -0.00024 0.00008 -0.00006 0.00033 0.00033 0.00016 0.00035 0.00035 0.00019 0.00005 -0.00029 0.00002 0.00002 0.00029 0.00008 0.00035 0.00025 0.00032 0.00012 0.00019 -0.00009 -0.00037 -0.00009 -0.00007 -0.00036 -0.00007 -0.00048 -0.00053 -0.00040 -0.00033 -0.00038 -0.00025 0.00036 0.00040 0.00018 0.00038 0.00042 0.00020 -0.00018 -0.00028 -0.00028 -0.00038 -0.00021 -0.00031 -0.00000 -0.00000 0.00010 0.00020 0.00026 -0.00002 0.00026 0.00000 0.00015 0.00000 0.00015 0.00000 0.00000 0.00008 0.00000 0.00011 0.00001 -0.00000 0.00007 -0.00001 -0.00000 -0.00000 -0.00000 -0.00004 0.00003 0.00000 -0.00007 -0.00007 -0.00000 -0.00011 -0.00000 -0.00007 0.00000 0.00001 -0.00011 0.00006 -0.00011 0.00006 0.00023 -0.00004 -0.00003 -0.00007 -0.00002 -0.00015 0.00007 0.00011 -0.00015 -0.00001 0.00004 -0.00004 0.00003 -0.00006 0.00001 0.00015 0.00012 -0.00005 0.00007 0.00016 0.00006 -0.00000 -0.00003 -0.00007 -0.00005 -0.00001 0.00010 0.00027 -0.00021 -0.00009 -0.00010 -0.00010 -0.00011 -0.00014 -0.00016 0.00000 0.00016 0.00025 -0.00004 0.00012 0.00021 0.00024 0.00031 0.00019 0.00014 0.00019 0.00011 0.00016 -0.00024 -0.00029 -0.00013 -0.00019 -0.00020 -0.00006 -0.00013 -0.00010 0.00004 -0.00003 -0.00002 0.00005 0.00009 -0.00005 0.00003 0.00007 -0.00015 -0.00003 -0.00009 -0.00015 -0.00003 -0.00009 -0.00004 -0.00015 -0.00007 -0.00019 -0.00014 -0.00025 -0.00000 0.00001 0.00007 0.00026 -0.00009 0.00001 -0.00007 -0.00000 0.00002 0.00001 0.00015 0.00002 0.00000 -0.00010 0.00000 -0.00004 0.00001 0.00000 0.00008 -0.00001 -0.00000 0.00001 -0.00000 -0.00004 0.00016 0.00002 -0.00010 -0.00009 0.00002 0.00001 -0.00026 -0.00027 -0.00002 -0.00001 0.00000 -0.00012 -0.00014 0.00012 0.00006 -0.00002 0.00015 -0.00017 -0.00010 -0.00019 0.00004 0.00016 0.00011 0.00001 -0.00031 -0.00006 0.00005 -0.00003 -0.00001 0.00021 0.00031 -0.00025 0.00007 0.00012 -0.00000 -0.00004 -0.00002 -0.00001 -0.00001 -0.00011 0.00006 0.00020 -0.00002 -0.00024 -0.00038 -0.00020 -0.00035 -0.00006 -0.00022 0.00033 0.00048 0.00041 0.00031 0.00047 0.00039 0.00030 0.00001 0.00022 0.00016 0.00048 0.00019 0.00050 0.00001 0.00003 -0.00002 0.00001 -0.00028 -0.00043 -0.00022 -0.00017 -0.00031 -0.00010 -0.00050 -0.00048 -0.00031 -0.00037 -0.00035 -0.00018 0.00021 0.00037 0.00008 0.00024 0.00039 0.00011 -0.00022 -0.00044 -0.00035 -0.00057 -0.00034 -0.00056 1.85324 1.84825 3.30679 3.46577 3.50589 1.85485 3.40698 1.85472 3.35531 1.84773 3.43886 1.86414 1.82351 3.50775 1.82452 3.36702 1.82305 1.86928 3.39144 1.85402 1.82373 1.86133 1.82314 1.81125 1.81588 1.67503 2.88416 1.75432 1.82047 1.75976 1.59426 1.93155 1.83694 1.83134 1.68114 1.89267 2.16224 1.80760 1.48140 1.86494 2.18413 1.91508 1.74431 1.89551 1.83525 1.51061 1.78910 2.23383 1.79709 2.20066 1.85958 2.95368 2.97078 3.04820 2.98281 3.01092 2.98562 3.09382 2.99378 3.18388 3.02554 3.15092 3.06979 3.25766 3.26269 3.32583 3.30809 -0.49791 1.34283 1.20678 3.04753 1.26812 -0.58318 -2.08338 1.89180 -0.56913 -0.25511 -2.56311 1.25915 -0.82764 0.96176 3.10701 -1.37204 2.98467 0.47761 -1.44887 1.02693 -0.87743 -0.77143 -2.67579 1.41382 -0.35880 -2.50400 -0.36745 -2.14007 1.99791 -1.90922 2.27505 0.37130 2.47345 0.37454 -1.52921 -0.36923 1.15491 -2.74859 -2.22803 -0.70388 1.67579 1.36510 -2.96336 -2.69323 -0.73850 -0.40989 1.54484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000002 0.000846 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.004038e-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 4 5 5 5 6 7 7 9 11 11 13 13 13 16 16 19 19 2 3 15 7 19 11 13 6 8 9 16 8 10 19 12 20 14 15 17 17 18 20 21 0.9807 0.978 1.7498 1.8339 1.8553 0.9815 1.8029 0.9815 1.7755 0.9778 1.8197 0.9865 0.965 1.8563 0.9655 1.7818 0.9647 0.9892 1.7946 0.9811 0.9651 0.985 0.9648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 6 6 8 2 2 8 4 4 12 4 4 4 14 14 15 6 6 17 3 3 3 9 9 20 1 1 1 3 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 19 19 19 3 15 15 19 8 9 9 8 10 10 12 20 20 14 15 17 15 17 17 17 18 18 9 20 21 20 21 21 103.7793 104.0335 95.9711 165.2558 100.5204 104.3041 100.8265 91.3591 110.6852 105.2502 104.9288 96.3219 108.4491 123.8955 103.5609 84.8745 106.8547 125.1331 109.7356 99.9476 108.6155 105.1496 86.542 102.5013 127.9888 102.9831 126.092 106.5429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 11 5 5 5 1 13 11 1 11 5 5 5 1 13 2 4 6 8 9 15 17 20 2 4 6 8 9 15 17 7 13 16 7 19 13 16 19 7 13 16 7 19 13 16 9 5 1 1 2 5 7 6 9 5 1 1 2 5 7 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.2137 174.637 170.8843 172.5274 171.0592 177.2561 171.5313 182.4251 173.3523 180.5349 175.8864 186.6567 186.9354 190.545 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 3 3 15 15 2 15 2 2 2 3 3 3 1 1 1 6 6 9 9 8 8 9 9 6 6 6 8 8 8 12 12 12 20 20 20 4 4 4 12 12 12 4 4 14 14 15 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 7 7 7 7 3 3 13 13 13 13 13 13 19 19 19 7 7 7 7 16 16 16 16 19 19 19 19 19 19 13 13 13 13 13 13 19 19 19 19 19 19 16 16 16 16 16 8 10 8 10 19 19 4 14 17 4 14 17 9 20 21 2 10 2 10 17 18 17 18 3 20 21 3 20 21 14 15 17 14 15 17 3 9 21 3 9 21 6 18 6 18 6 -28.5149 76.9606 69.1553 174.6308 72.6611 -33.4015 -119.3879 108.3643 -32.632 -14.6345 -146.8823 72.1214 -47.4371 55.1041 178.0062 -78.6211 170.9816 27.3544 -83.0429 58.8379 -50.2749 -44.199 -153.3119 81.022 -20.5331 -143.4564 -21.0438 -122.5989 114.4778 -109.3615 130.3784 21.2919 141.7398 21.4797 -87.6069 -21.1675 66.1504 -157.4877 -127.6701 -40.3522 96.0097 78.2269 -169.763 -154.2906 -42.2806 -23.4651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0188805871 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:-.871,.9007,-1.6935;-1.6161,.4096,-1.2855;-.5408,1.4523,-.9622;2.2472,.2114,-.535;-1.074,-.2742,1.8095;-.4668,-.9904,1.5316;-2.8125,-.4445,-.2743;-2.2452,-.4077,.5312;-.6265,.5442,1.5261;-3.5022,.2076,-.1161;2.6562,.8331,.1015;2.8411,.2891,.8744;1.1395,-.8522,-1.4623;1.39,-1.2283,-2.3118;.3739,-.2467,-1.6362;.5948,-2.2741,.8308;.7991,-1.8406,-.0221;-.0312,-2.9688,.6034;.2475,1.9583,.6843;1.1638,1.6335,.5309;.3347,2.8544,1.0226; 0.000000 0.981301 0.000000 0.973789 1.532407 0.000000 3.397055 3.940507 3.081387 0.000000 3.700344 3.215636 3.308625 4.094183 0.000000 3.760471 3.349197 3.491597 3.616739 0.979203 0.000000 2.755586 1.784162 3.038389 5.108673 2.719147 3.010306 0.000000 2.924001 2.089019 2.931713 4.658482 1.738886 2.122073 0.985896 0.000000 3.248563 2.983751 2.650222 3.552073 0.974778 1.542876 2.999615 2.125158 0.000000 3.145182 2.228364 3.321937 5.764623 3.136283 3.655683 0.962260 1.541969 3.328630 0.000000 3.958276 4.511802 3.425749 0.979292 4.249412 3.888886 5.628560 5.074283 3.590196 6.193954 0.000000 4.554919 4.954403 4.020301 1.531361 4.064370 3.607040 5.815536 5.145230 3.537527 6.420650 0.963020 0.000000 2.677297 3.035940 2.895546 1.793845 3.992279 3.400454 4.146836 3.953214 3.741609 4.947853 2.754271 3.107661 0.000000 3.166506 3.573911 3.568652 2.442245 4.895568 4.275084 4.735706 4.687274 4.683812 5.551291 3.417159 3.815714 0.962228 0.000000 1.693926 2.124614 2.043902 2.220686 3.737626 3.360816 3.470922 3.403419 3.409804 4.188267 3.065039 3.560423 0.991470 1.566049 0.000000 4.312711 4.070464 4.288365 3.282280 2.782482 1.807202 4.022218 3.411510 3.149248 4.882682 3.799455 3.408413 2.752613 3.406147 3.200803 0.000000 3.619034 3.534530 3.677286 2.563343 3.052382 2.177062 3.880291 3.409857 3.180721 4.765027 3.257750 3.083626 1.779633 2.442684 2.307970 0.978304 0.000000 4.577506 4.182474 4.717689 4.074354 3.130955 2.228312 3.857212 3.386123 3.680593 4.759719 4.682757 4.351620 3.180851 3.680677 3.548206 0.962359 1.534077 0.000000 2.832591 3.122762 1.894247 2.921803 2.827712 3.150013 4.006964 3.440196 1.863373 4.214934 2.721707 3.090146 3.647205 4.520654 3.203492 4.249079 3.903184 4.935557 0.000000 3.102478 3.539107 2.273224 2.081434 3.206486 3.247319 4.558226 3.973406 2.319987 4.921717 1.747145 2.176904 3.186240 4.040099 2.975784 3.960187 3.536751 4.755454 0.984151 0.000000 3.556411 3.887189 2.582928 3.615066 3.520127 3.960245 4.740215 4.187959 2.552342 4.798351 3.212974 3.589485 4.534389 5.375882 4.084976 5.138600 4.832180 5.849647 0.961798 1.555461 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:-.6218,-1.3673,1.4769;-1.4502,-.9154,1.2075;-.2653,-1.6998,.6339;2.2976,-.0052,.3992;-1.1956,.4722,-1.6821;-.6752,1.1949,-1.275;-2.8107,-.0518,.4417;-2.2939,.1637,-.3697;-.625,-.3134,-1.5959;-3.4141,-.7495,.1678;2.7474,-.4137,-.3688;2.8093,.301,-1.0113;1.1149,.6682,1.5677;1.3635,.8906,2.4703;.4504,-.0649,1.6303;.2435,2.4439,-.3466;.5564,1.876,.386;-.4557,2.9771,.0445;.4822,-1.7299,-1.1064;1.3537,-1.3148,-.9147;.6692,-2.513,-1.6326; 1.3287541 1.0012296 0.9129944 -19.12802 -19.12631 -19.12608 -19.12315 -19.12040 -19.11519 -19.11302 -1.03031 -1.01882 -1.01712 -1.01305 -1.00726 -0.99744 -0.99238 -0.54650 -0.53754 -0.53139 -0.52937 -0.52882 -0.52394 -0.52071 -0.43671 -0.42660 -0.40968 -0.40387 -0.39593 -0.38993 -0.37285 -0.32883 -0.32733 -0.32573 -0.32289 -0.31980 -0.31886 -0.31354 0.00764 0.04704 0.05030 0.06204 0.07909 0.09760 0.10804 0.11225 0.11509 0.13848 0.14617 0.15147 0.15378 0.15965 0.16462 0.17537 0.18418 0.18875 0.19502 0.20763 0.22282 0.22641 0.23087 0.23740 0.23819 0.24845 0.25695 0.26382 0.27251 0.27897 0.28069 0.28251 0.29147 0.29349 0.30630 0.36204 0.36946 0.40291 0.43022 0.43825 0.46495 0.48973 0.50908 0.52441 0.53347 0.54481 0.55172 0.55833 0.57717 0.58133 0.59619 0.61840 0.62382 0.64222 0.66236 0.68736 0.89665 0.92265 0.95574 0.96641 0.96961 0.99254 0.99827 1.02516 1.03403 1.05097 1.05247 1.05894 1.06470 1.07283 1.07857 1.09024 1.09284 1.10753 1.11275 1.11630 1.12748 1.21804 1.24994 1.25414 1.27477 1.28637 1.28869 1.29322 1.31683 1.34323 1.36318 1.36880 1.37512 1.40998 1.42231 1.43346 1.44436 1.46143 1.49073 1.50977 1.53406 1.56887 1.57085 1.58868 1.61000 1.61518 1.64180 1.66782 1.69939 1.71082 1.74326 1.76161 1.76907 1.77541 1.82082 1.84856 2.02034 2.03453 2.03552 2.05690 2.06886 2.20087 2.25257 2.29706 2.31802 2.33777 2.36905 2.38315 2.43998 2.46867 2.53207 2.56935 2.62656 2.62831 2.64901 2.69816 2.71029 2.71917 2.74174 2.75473 2.78227 2.79357 2.84845 2.85692 3.06803 3.07138 3.08412 3.09415 3.10474 3.10928 3.12509 3.14170 3.14714 3.16234 3.17628 3.18565 3.18959 3.20588 3.30038 3.31286 3.32357 3.33490 3.33697 3.36357 3.38296 3.68320 3.69559 3.71519 3.72698 3.73874 3.75254 3.76925 3.90158 3.91116 3.91916 3.92884 3.94025 3.94522 3.96269 5.00451 5.00931 5.01346 5.02478 5.02916 5.03846 5.06756 5.37102 5.38759 5.40304 5.43250 5.46002 5.48226 5.49652 5.63744 5.66361 5.68224 5.68447 5.69388 5.71629 5.75425 49.87973 49.89143 49.89777 49.92819 49.93168 49.94098 49.98554 1-A. 1.4407 -0.4823 0.5630 1.6202 -51.7458 -43.4413 -48.8177 4.3281 0.5885 13.5798 -3.7442 4.5603 -0.8161 4.3281 0.5885 13.5798 -25.3885 -7.3032 20.7274 -9.6745 -6.6657 -6.4789 32.6240 2.1121 -8.9598 1.8895 -863.1890 -465.2120 -408.9511 123.6316 8.1846 -60.2759 86.3831 6.0624 71.3085 -214.2367 -199.9526 -151.4370 2.6289 1.7322 6.5009 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:-.9002,.9474,-1.667;-1.665,.4666,-1.2853;-.5468,1.4594,-.9124;2.2329,.1065,-.4649;-1.0755,-.2206,1.7699;-.4601,-.9354,1.4987;-2.8944,-.4535,-.2828;-2.3281,-.3804,.5216;-.6326,.6019,1.4813;-3.6661,.0965,-.1007;2.6564,.7204,.1732;2.8817,.1712,.9346;1.1415,-.8551,-1.5302;1.4035,-1.2112,-2.3876;.3802,-.245,-1.6935;.6649,-2.2028,.8358;.83,-1.8323,-.0575;.1618,-3.0123,.6841;.2711,2.0013,.6623;1.1843,1.6461,.5614;.3617,2.8981,1.0063; 0.000000 0.980691 0.000000 0.978046 1.541181 0.000000 3.459525 3.999562 3.123647 0.000000 3.634124 3.186509 3.208804 4.005883 0.000000 3.709483 3.341907 3.399429 3.491948 0.981478 0.000000 2.802738 1.833869 3.093063 5.161012 2.752421 3.054801 0.000000 2.931158 2.102849 2.934994 4.691786 1.775540 2.179956 0.986451 0.000000 3.178496 2.956103 2.544091 3.499177 0.977773 1.547107 3.056451 2.181920 0.000000 3.290462 2.354652 3.499468 5.910218 3.211015 3.728476 0.964958 1.550802 3.458406 0.000000 4.010877 4.567960 3.461914 0.981540 4.166795 3.769781 5.691863 5.116453 3.541536 6.359079 0.000000 4.655465 5.068305 4.101838 1.543980 4.063310 3.565115 5.935924 5.255109 3.582473 6.629508 0.965495 0.000000 2.726960 3.111858 2.930726 1.802934 4.025960 3.427219 4.243360 4.058745 3.786765 5.105097 2.771023 3.186963 0.000000 3.238185 3.666881 3.621098 2.474106 4.940827 4.318872 4.845250 4.804016 4.733069 5.713192 3.443676 3.890206 0.964712 0.000000 1.749845 2.203626 2.091554 2.250643 3.756916 3.372339 3.571627 3.501371 3.438362 4.361854 3.097995 3.652054 0.989178 1.569241 0.000000 4.317071 4.129578 4.235118 3.079548 2.798347 1.819689 4.120654 3.518210 3.157009 4.992119 3.598677 3.249596 2.764310 3.452441 3.211092 0.000000 3.648383 3.608016 3.669048 2.427581 3.093250 2.211484 3.977837 3.523793 3.229990 4.892564 3.147277 3.034430 1.794632 2.478716 2.323378 0.981110 0.000000 4.725932 4.395306 4.800745 3.916211 3.240935 2.315993 4.101553 3.626709 3.785422 4.993347 4.518539 4.194656 3.242890 3.771085 3.654884 0.965078 1.545591 0.000000 2.812163 3.145958 1.855285 2.951154 2.824387 3.139862 4.115803 3.528192 1.856279 4.439826 2.751235 3.199722 3.704527 4.572146 3.256904 4.226086 3.940452 5.014856 0.000000 3.130335 3.594445 2.281090 2.126803 3.170449 3.201063 4.664399 4.055229 2.288554 5.134743 1.781773 2.279410 3.260767 4.112083 3.050798 3.893493 3.550779 4.770884 0.984970 0.000000 3.541761 3.907812 2.564423 3.668635 3.517787 3.951410 4.847358 4.268260 2.546860 5.029618 3.271400 3.713667 4.596563 5.430529 4.143463 5.112757 4.871127 5.922553 0.964766 1.562717 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:-.7834,-1.2992,1.4678;-1.5861,-.8088,1.1903;-.4173,-1.641,.6277;2.26,-.0482,.3995;-1.1168,.4595,-1.6949;-.5409,1.1524,-1.3056;-2.8953,.1946,.3889;-2.3456,.3065,-.4225;-.616,-.3706,-1.5674;-3.6352,-.3631,.1194;2.7053,-.5065,-.3456;2.8767,.1856,-.9966;1.1371,.6294,1.6366;1.3974,.8404,2.5413;.4199,-.0492,1.6954;.5183,2.35,-.4366;.7285,1.8351,.3717;-.0307,3.0833,-.1329;.3938,-1.8324,-1.0299;1.285,-1.4418,-.8775;.5319,-2.6438,-1.5332; 1.3332622 0.9794001 0.9015663 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= 2.53D-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 5.66802579e-01 -1.89738006e-01 2.21516501e-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 -0.000328849 0.000493733 -0.002557694 -0.001689084 -0.000753749 0.000221930 0.001357684 0.001727301 0.002507094 -0.001488457 -0.001973858 -0.001808740 -0.001854854 -0.000018407 0.001903131 0.001696234 -0.001797704 -0.000307690 -0.000305986 -0.002040942 -0.002103366 0.000857278 0.000034645 0.001750203 0.001244531 0.002673130 -0.000819232 -0.002927822 0.001561435 0.000213574 0.001028747 0.001857266 -0.000236982 0.001639446 -0.001250240 0.002541680 0.001071742 -0.000159763 0.001565337 0.000835850 -0.001289729 -0.002202358 -0.000070231 0.000398793 -0.000549149 0.000789902 0.000306805 0.003005740 0.001071228 0.001647779 -0.003104494 -0.001602836 -0.002788608 -0.000075678 -0.002791560 -0.001508148 -0.000942791 0.001522120 0.000048281 -0.000227308 -0.000055084 0.002831982 0.001226791 0.003104494 0.001593971 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361726742697 -535.361727263144 -0.000000520447 -535.361727264509 -0.000000001365 -535.361727268936 -0.000000004427 -535.361727269140 -0.000000000204 -535.361727269129 0.000000000010 -535.361727269 6 5.335122860361e+02 -2.051107875215e+03 5.895923337944e+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) PT5039.100S Mon Apr 24 15:59:21 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 -0.729448 0.402291 0.347859 0.386159 -0.777370 0.408444 -0.763423 0.423355 0.379897 0.320367 -0.684357 0.305200 -0.765367 0.345445 0.405277 -0.722714 0.411170 0.310335 -0.773022 0.419680 0.350222 0.00000 -19.13021 -19.12891 -19.12583 -19.12379 -19.12094 -19.11488 -19.11260 -1.02846 -1.01782 -1.01514 -1.01088 -1.00656 -0.99652 -0.99168 -0.54791 -0.53910 -0.53134 -0.53031 -0.52816 -0.52244 -0.51939 -0.43568 -0.42597 -0.40739 -0.40176 -0.39279 -0.38888 -0.37105 -0.33024 -0.32847 -0.32537 -0.32301 -0.31995 -0.31893 -0.31304 0.00754 0.04646 0.04980 0.06095 0.07746 0.09746 0.10787 0.11083 0.11629 0.13604 0.14424 0.15109 0.15536 0.16136 0.16502 0.17331 0.17975 0.18828 0.19210 0.20755 0.22176 0.22257 0.22940 0.23414 0.23877 0.24818 0.25683 0.26182 0.26983 0.27606 0.27735 0.28165 0.28889 0.29119 0.30564 0.35905 0.36438 0.38406 0.40105 0.42777 0.45822 0.48550 0.51123 0.52250 0.53164 0.53874 0.55191 0.55624 0.57563 0.57831 0.59144 0.60814 0.62357 0.64445 0.65543 0.68285 0.90010 0.92239 0.95925 0.96723 0.97591 0.99770 1.00889 1.02675 1.02991 1.04589 1.04935 1.05849 1.06186 1.06691 1.07339 1.08343 1.08706 1.09557 1.10511 1.11113 1.12260 1.23461 1.25581 1.25781 1.27592 1.28269 1.29143 1.29753 1.31716 1.33611 1.35393 1.35799 1.37704 1.40287 1.40568 1.42155 1.44038 1.46193 1.48737 1.49428 1.54145 1.56752 1.57433 1.59308 1.60597 1.61603 1.64869 1.67419 1.69206 1.70353 1.74195 1.75327 1.76876 1.77860 1.81840 1.84543 2.02161 2.03100 2.03424 2.05329 2.06288 2.18490 2.22122 2.27657 2.30538 2.34986 2.35908 2.37495 2.42334 2.44249 2.52617 2.55160 2.58519 2.59620 2.61129 2.68053 2.69645 2.71257 2.72667 2.73890 2.75269 2.78236 2.83366 2.85595 3.06632 3.06983 3.08209 3.09016 3.10347 3.10606 3.12716 3.13523 3.13839 3.15420 3.17238 3.17692 3.18390 3.20339 3.29721 3.30898 3.31850 3.32856 3.33145 3.36240 3.36902 3.68488 3.69919 3.70742 3.72319 3.73286 3.74255 3.75980 3.89580 3.90903 3.91375 3.92383 3.93317 3.93766 3.95368 5.00069 5.00617 5.00670 5.01284 5.02271 5.03185 5.06434 5.35047 5.37828 5.39160 5.42653 5.45671 5.47199 5.48616 5.63083 5.64855 5.67056 5.67444 5.68747 5.70836 5.75320 49.87078 49.88773 49.88995 49.91937 49.92932 49.93475 49.97356 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 -0.733761 0.391863 0.359813 0.387693 -0.771794 0.405768 -0.757021 0.412612 0.376314 0.323733 -0.693324 0.308942 -0.753109 0.352424 0.394700 -0.721735 0.397305 0.316439 -0.767228 0.414804 0.355563 -0.00000 5.97072456e-01 9.86386014e-03 1.89042097e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5176 0.0251 0.4805 1.5921 -49.4430 -41.1337 -48.9456 4.8102 1.9646 13.1169 -2.9356 5.3738 -2.4381 4.8102 1.9646 13.1169 -33.8500 3.5206 24.4093 -2.7478 -6.7850 -8.7009 32.4010 1.2404 -12.3523 3.4930 -793.6536 -392.4448 -408.9433 119.3964 6.1375 -47.4026 79.5710 14.1779 69.0490 -246.9401 -201.8844 -151.2032 4.7936 10.0752 5.2508 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3617273 5.936E-9 6.818E-6 -1.7367302,6.8022917,-5.0655614,-4.1491847,-1.3688574,8.0912836 C01 [X(H14O7)] 0.5939261 -0.0067569 -0.1988362 -0.000009063 -0.000002646 -0.000000057 -0.000012161 0.000001419 0.000008868 -0.000001896 0.000000153 0.000007240 0.000002357 0.000009304 -0.000006502 0.000007404 -0.000005741 0.000009676 0.000002981 -0.000005332 -0.000002078 -0.000000553 -0.000013945 0.000008313 0.000004359 -0.000006010 0.000007447 0.000004638 -0.000005324 0.000006313 -0.000000263 -0.000005530 0.000010355 0.000000801 0.000005685 -0.000006473 0.000005286 0.000004051 -0.000010385 -0.000002254 0.000004808 -0.000000073 0.000000004 0.000012917 -0.000011088 -0.000008659 -0.000000577 -0.000003094 0.000016219 -0.000002909 -0.000015554 0.000000533 0.000002343 -0.000002969 0.000007159 0.000001721 0.000001261 -0.000000807 0.000011256 -0.000006777 -0.000007724 -0.000003670 -0.000002000 -0.000008360 -0.000001975 0.000007577 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:-.9002,.9474,-1.667;-1.665,.4666,-1.2853;-.5468,1.4594,-.9124;2.2329,.1065,-.4649;-1.0755,-.2206,1.7699;-.4601,-.9354,1.4987;-2.8944,-.4535,-.2828;-2.3281,-.3804,.5216;-.6326,.6019,1.4813;-3.6661,.0965,-.1007;2.6564,.7204,.1732;2.8817,.1712,.9346;1.1415,-.8551,-1.5302;1.4035,-1.2112,-2.3876;.3802,-.245,-1.6935;.6649,-2.2028,.8358;.83,-1.8323,-.0575;.1618,-3.0123,.6841;.2711,2.0013,.6623;1.1843,1.6461,.5614;.3617,2.8981,1.0063; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF1 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:-.9002,.9474,-1.667;-1.665,.4666,-1.2853;-.5468,1.4594,-.9124;2.2329,.1065,-.4649;-1.0755,-.2206,1.7699;-.4601,-.9354,1.4987;-2.8944,-.4535,-.2828;-2.3281,-.3804,.5216;-.6326,.6019,1.4813;-3.6661,.0965,-.1007;2.6564,.7204,.1732;2.8817,.1712,.9346;1.1415,-.8551,-1.5302;1.4035,-1.2112,-2.3876;.3802,-.245,-1.6935;.6649,-2.2028,.8358;.83,-1.8323,-.0575;.1618,-3.0123,.6841;.2711,2.0013,.6623;1.1843,1.6461,.5614;.3617,2.8981,1.0063; Optimization 7H2O-solo/ CONF1 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/CONF1/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 4 5 5 5 6 7 7 9 11 11 13 13 13 16 16 19 19 2 3 15 7 19 11 13 6 8 9 16 8 10 19 12 20 14 15 17 17 18 20 21 0.9807 0.978 1.7498 1.8339 1.8553 0.9815 1.8029 0.9815 1.7755 0.9778 1.8197 0.9865 0.965 1.8563 0.9655 1.7818 0.9647 0.9892 1.7946 0.9811 0.9651 0.985 0.9648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 6 6 8 2 2 8 4 4 12 4 4 4 14 14 15 6 6 17 3 3 3 9 9 20 1 1 1 3 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 19 19 19 3 15 15 19 8 9 9 8 10 10 12 20 20 14 15 17 15 17 17 17 18 18 9 20 21 20 21 21 103.7793 104.0335 95.9711 165.2558 100.5204 104.3041 100.8265 91.3591 110.6852 105.2502 104.9288 96.3219 108.4491 123.8955 103.5609 84.8745 106.8547 125.1331 109.7356 99.9476 108.6155 105.1496 86.542 102.5013 127.9888 102.9831 126.092 106.5429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 11 5 5 5 1 13 11 1 11 5 5 5 1 13 11 2 4 6 8 9 15 17 20 2 4 6 8 9 15 17 20 7 13 16 7 19 13 16 19 7 13 16 7 19 13 16 19 9 5 1 1 2 5 7 6 9 5 1 1 2 5 7 6 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 169.235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.2137 174.637 170.8843 172.5274 171.0592 177.2561 171.5313 182.4251 173.3523 180.5349 175.8864 186.6567 186.9354 190.545 189.5411 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 3 3 15 15 2 15 2 2 2 3 3 3 1 1 1 6 6 9 9 8 8 9 9 6 6 6 8 8 8 12 12 12 20 20 20 4 4 4 12 12 12 4 4 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 7 7 7 7 3 3 13 13 13 13 13 13 19 19 19 7 7 7 7 16 16 16 16 19 19 19 19 19 19 13 13 13 13 13 13 19 19 19 19 19 19 16 16 16 16 16 16 8 10 8 10 19 19 4 14 17 4 14 17 9 20 21 2 10 2 10 17 18 17 18 3 20 21 3 20 21 14 15 17 14 15 17 3 9 21 3 9 21 6 18 6 18 6 18 -28.5149 76.9606 69.1553 174.6308 72.6611 -33.4015 -119.3879 108.3643 -32.632 -14.6345 -146.8823 72.1214 -47.4371 55.1041 178.0062 -78.6211 170.9816 27.3544 -83.0429 58.8379 -50.2749 -44.199 -153.3119 81.022 -20.5331 -143.4564 -21.0438 -122.5989 114.4778 -109.3615 130.3784 21.2919 141.7398 21.4797 -87.6069 -21.1675 66.1504 -157.4877 -127.6701 -40.3522 96.0097 78.2269 -169.763 -154.2906 -42.2806 -23.4651 88.5449 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00061 0.00073 0.00102 0.00112 0.00136 0.00244 0.00291 0.00366 0.00383 0.00488 0.00544 0.00572 0.00612 0.00725 0.00735 0.00880 0.00908 0.01006 0.01026 0.01107 0.01116 0.01156 0.01226 0.01279 0.01342 0.01389 0.01463 0.01587 0.01612 0.01662 0.01709 0.01795 0.01878 0.02111 0.02267 0.03847 0.04432 0.04943 0.05243 0.05548 0.06100 0.06434 0.39839 0.41052 0.42499 0.43616 0.43914 0.44998 0.45330 0.45932 0.47372 0.52551 0.52689 0.52720 0.52806 0.52836 Angle between quadratic step and forces= 64.94 degrees. 1 2 0.00076299 0.00000079 0.00000087 0.00000031 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 1.85324 1.84824 3.30673 3.46551 3.50598 1.85484 3.40705 1.85472 3.35529 1.84772 3.43871 1.86412 1.82351 3.50786 1.82452 3.36706 1.82304 1.86928 3.39136 1.85403 1.82373 1.86132 1.82314 1.81129 1.81573 1.67501 2.88426 1.75441 1.82045 1.75975 1.59452 1.93182 1.83696 1.83135 1.68113 1.89279 2.16238 1.80748 1.48134 1.86497 2.18399 1.91525 1.74442 1.89570 1.83521 1.51044 1.78898 2.23383 1.79739 2.20072 1.85952 2.95371 2.97079 3.04799 2.98249 3.01117 2.98555 3.09370 2.99379 3.18392 3.02557 3.15093 3.06980 3.25777 3.26264 3.32564 3.30812 -0.49768 1.34322 1.20699 3.04788 1.26818 -0.58297 -2.08371 1.89131 -0.56954 -0.25542 -2.56358 1.25876 -0.82793 0.96175 3.10679 -1.37220 2.98419 0.47742 -1.44937 1.02692 -0.87746 -0.77142 -2.67580 1.41410 -0.35837 -2.50379 -0.36728 -2.13975 1.99801 -1.90872 2.27553 0.37161 2.47383 0.37489 -1.52903 -0.36944 1.15454 -2.74868 -2.22826 -0.70428 1.67569 1.36532 -2.96292 -2.69288 -0.73794 -0.40954 1.54540 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00010 0.00004 -0.00005 0.00003 -0.00009 -0.00001 0.00026 0.00001 0.00030 -0.00001 0.00001 0.00020 0.00000 0.00023 0.00001 -0.00001 0.00028 -0.00004 -0.00000 -0.00002 -0.00000 -0.00004 0.00038 -0.00009 -0.00012 -0.00016 0.00001 -0.00031 0.00011 -0.00093 -0.00001 -0.00000 -0.00033 0.00043 -0.00200 0.00024 0.00018 -0.00002 0.00159 -0.00015 0.00016 -0.00083 0.00007 0.00036 0.00034 0.00128 -0.00079 -0.00133 0.00004 -0.00006 0.00037 0.00024 0.00010 -0.00018 -0.00008 0.00002 0.00015 -0.00018 0.00015 0.00005 -0.00005 -0.00028 0.00006 0.00058 0.00020 -0.00043 -0.00048 -0.00047 -0.00052 -0.00107 -0.00143 0.00089 0.00329 0.00110 0.00085 0.00326 0.00107 0.00152 0.00078 0.00219 0.00045 0.00138 0.00037 0.00130 0.00010 0.00016 0.00042 0.00048 -0.00074 -0.00119 0.00051 -0.00051 -0.00096 0.00075 -0.00120 -0.00009 0.00005 -0.00162 -0.00051 -0.00038 0.00042 0.00076 -0.00142 0.00048 0.00082 -0.00135 -0.00070 -0.00155 -0.00269 -0.00354 -0.00096 -0.00181 0.00001 -0.00001 0.00010 0.00004 -0.00005 0.00003 -0.00009 -0.00001 0.00026 0.00001 0.00030 -0.00001 0.00001 0.00020 0.00000 0.00023 0.00001 -0.00001 0.00028 -0.00004 -0.00000 -0.00002 -0.00000 -0.00004 0.00038 -0.00009 -0.00012 -0.00016 0.00001 -0.00031 0.00011 -0.00093 -0.00001 -0.00000 -0.00033 0.00043 -0.00200 0.00024 0.00018 -0.00002 0.00159 -0.00015 0.00016 -0.00083 0.00007 0.00036 0.00034 0.00128 -0.00079 -0.00133 0.00004 -0.00006 0.00037 0.00024 0.00010 -0.00018 -0.00008 0.00002 0.00015 -0.00018 0.00015 0.00005 -0.00005 -0.00028 0.00006 0.00058 0.00020 -0.00043 -0.00048 -0.00047 -0.00052 -0.00107 -0.00143 0.00089 0.00329 0.00110 0.00085 0.00326 0.00107 0.00152 0.00078 0.00219 0.00045 0.00138 0.00037 0.00130 0.00010 0.00016 0.00042 0.00048 -0.00074 -0.00119 0.00051 -0.00051 -0.00096 0.00075 -0.00120 -0.00009 0.00005 -0.00162 -0.00051 -0.00038 0.00042 0.00076 -0.00142 0.00048 0.00082 -0.00135 -0.00070 -0.00155 -0.00269 -0.00354 -0.00096 -0.00181 1.85325 1.84823 3.30683 3.46555 3.50593 1.85487 3.40696 1.85471 3.35554 1.84773 3.43902 1.86411 1.82351 3.50806 1.82452 3.36730 1.82305 1.86927 3.39165 1.85399 1.82373 1.86131 1.82314 1.81125 1.81611 1.67492 2.88414 1.75425 1.82046 1.75945 1.59462 1.93089 1.83695 1.83135 1.68081 1.89322 2.16038 1.80772 1.48152 1.86494 2.18558 1.91510 1.74458 1.89487 1.83528 1.51080 1.78932 2.23510 1.79660 2.19939 1.85957 2.95365 2.97116 3.04823 2.98259 3.01099 2.98546 3.09372 2.99394 3.18374 3.02572 3.15098 3.06974 3.25750 3.26269 3.32622 3.30832 -0.49811 1.34274 1.20652 3.04737 1.26711 -0.58440 -2.08283 1.89461 -0.56843 -0.25457 -2.56032 1.25982 -0.82642 0.96253 3.10899 -1.37175 2.98557 0.47779 -1.44807 1.02702 -0.87731 -0.77099 -2.67532 1.41336 -0.35956 -2.50327 -0.36779 -2.14071 1.99876 -1.90991 2.27544 0.37166 2.47221 0.37438 -1.52940 -0.36903 1.15530 -2.75010 -2.22778 -0.70345 1.67433 1.36462 -2.96447 -2.69557 -0.74147 -0.41050 1.54359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000002 0.003930 0.000763 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.558268e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 392.6516632057 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) -0.0185860823 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.980691 0.000000 0.978046 1.541181 0.000000 3.459525 3.999562 3.123647 0.000000 3.634124 3.186509 3.208804 4.005883 0.000000 3.709483 3.341907 3.399429 3.491948 0.981478 0.000000 2.802738 1.833869 3.093063 5.161012 2.752421 3.054801 0.000000 2.931158 2.102849 2.934994 4.691786 1.775540 2.179956 0.986451 0.000000 3.178496 2.956103 2.544091 3.499177 0.977773 1.547107 3.056451 2.181920 0.000000 3.290462 2.354652 3.499468 5.910218 3.211015 3.728476 0.964958 1.550802 3.458406 0.000000 4.010877 4.567960 3.461914 0.981540 4.166795 3.769781 5.691863 5.116453 3.541536 6.359079 0.000000 4.655465 5.068305 4.101838 1.543980 4.063310 3.565115 5.935924 5.255109 3.582473 6.629508 0.965495 0.000000 2.726960 3.111858 2.930726 1.802934 4.025960 3.427219 4.243360 4.058745 3.786765 5.105097 2.771023 3.186963 0.000000 3.238185 3.666881 3.621098 2.474106 4.940827 4.318872 4.845250 4.804016 4.733069 5.713192 3.443676 3.890206 0.964712 0.000000 1.749845 2.203626 2.091554 2.250643 3.756916 3.372339 3.571627 3.501371 3.438362 4.361854 3.097995 3.652054 0.989178 1.569241 0.000000 4.317071 4.129578 4.235118 3.079548 2.798347 1.819689 4.120654 3.518210 3.157009 4.992119 3.598677 3.249596 2.764310 3.452441 3.211092 0.000000 3.648383 3.608016 3.669048 2.427581 3.093250 2.211484 3.977837 3.523793 3.229990 4.892564 3.147277 3.034430 1.794632 2.478716 2.323378 0.981110 0.000000 4.725932 4.395306 4.800745 3.916211 3.240935 2.315993 4.101553 3.626709 3.785422 4.993347 4.518539 4.194656 3.242890 3.771085 3.654884 0.965078 1.545591 0.000000 2.812163 3.145958 1.855285 2.951154 2.824387 3.139862 4.115803 3.528192 1.856279 4.439826 2.751235 3.199722 3.704527 4.572146 3.256904 4.226086 3.940452 5.014856 0.000000 3.130335 3.594445 2.281090 2.126803 3.170449 3.201063 4.664399 4.055229 2.288554 5.134743 1.781773 2.279410 3.260767 4.112083 3.050798 3.893493 3.550779 4.770884 0.984970 0.000000 3.541761 3.907812 2.564423 3.668635 3.517787 3.951410 4.847358 4.268260 2.546860 5.029618 3.271400 3.713667 4.596563 5.430529 4.143463 5.112757 4.871127 5.922553 0.964766 1.562717 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:-.7834,-1.2992,1.4678;-1.5861,-.8088,1.1903;-.4173,-1.641,.6277;2.26,-.0482,.3995;-1.1168,.4595,-1.6949;-.5409,1.1524,-1.3056;-2.8953,.1946,.3889;-2.3456,.3065,-.4225;-.616,-.3706,-1.5674;-3.6352,-.3631,.1194;2.7053,-.5065,-.3456;2.8767,.1856,-.9966;1.1371,.6294,1.6366;1.3974,.8404,2.5413;.4199,-.0492,1.6954;.5183,2.35,-.4366;.7285,1.8351,.3717;-.0307,3.0833,-.1329;.3938,-1.8324,-1.0299;1.285,-1.4418,-.8775;.5319,-2.6438,-1.5332; 1.3332622 0.9794001 0.9015663 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= 2.53D-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 -535.361727269146 -535.361727269 1 5.335122839402e+02 -2.051107857263e+03 5.895923179375e+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= 2.99D+01 1.20D+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= 1.16D+00 1.82D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.05D-02 1.03D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 2.88D-05 4.73D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.20D-08 2.33D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.41D-11 5.50D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.38D-14 2.70D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.736 1.222 76.111 -0.752 0.671 74.686 71.549 0.974 71.072 -0.842 1.180 69.799 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1904S Mon Apr 24 16:03:20 2023 -19.13021 -19.12891 -19.12583 -19.12379 -19.12094 -19.11488 -19.11260 -1.02846 -1.01782 -1.01514 -1.01088 -1.00656 -0.99652 -0.99168 -0.54791 -0.53910 -0.53134 -0.53031 -0.52816 -0.52244 -0.51939 -0.43568 -0.42597 -0.40739 -0.40176 -0.39279 -0.38888 -0.37105 -0.33024 -0.32847 -0.32537 -0.32301 -0.31995 -0.31893 -0.31304 0.00754 0.04646 0.04980 0.06095 0.07746 0.09746 0.10787 0.11083 0.11629 0.13604 0.14424 0.15109 0.15536 0.16136 0.16502 0.17331 0.17975 0.18828 0.19210 0.20755 0.22176 0.22257 0.22940 0.23414 0.23877 0.24818 0.25683 0.26182 0.26983 0.27606 0.27735 0.28165 0.28889 0.29119 0.30564 0.35905 0.36438 0.38406 0.40105 0.42777 0.45822 0.48550 0.51123 0.52250 0.53164 0.53874 0.55191 0.55624 0.57563 0.57831 0.59144 0.60814 0.62357 0.64445 0.65543 0.68285 0.90010 0.92239 0.95925 0.96723 0.97591 0.99770 1.00889 1.02675 1.02991 1.04589 1.04935 1.05849 1.06186 1.06691 1.07339 1.08343 1.08706 1.09557 1.10511 1.11113 1.12260 1.23461 1.25581 1.25781 1.27592 1.28269 1.29143 1.29753 1.31716 1.33611 1.35393 1.35799 1.37704 1.40287 1.40568 1.42155 1.44038 1.46193 1.48737 1.49428 1.54145 1.56752 1.57433 1.59308 1.60597 1.61603 1.64869 1.67419 1.69206 1.70353 1.74195 1.75327 1.76876 1.77860 1.81840 1.84543 2.02161 2.03100 2.03424 2.05329 2.06288 2.18490 2.22122 2.27657 2.30538 2.34986 2.35908 2.37495 2.42334 2.44249 2.52617 2.55160 2.58519 2.59620 2.61129 2.68053 2.69645 2.71257 2.72667 2.73890 2.75269 2.78236 2.83366 2.85595 3.06632 3.06983 3.08209 3.09016 3.10347 3.10606 3.12716 3.13523 3.13839 3.15420 3.17238 3.17692 3.18390 3.20339 3.29721 3.30898 3.31850 3.32856 3.33145 3.36240 3.36902 3.68488 3.69919 3.70742 3.72319 3.73286 3.74255 3.75980 3.89580 3.90903 3.91375 3.92383 3.93317 3.93766 3.95368 5.00069 5.00617 5.00670 5.01284 5.02271 5.03185 5.06434 5.35047 5.37828 5.39160 5.42653 5.45671 5.47199 5.48616 5.63083 5.64855 5.67056 5.67444 5.68747 5.70836 5.75320 49.87078 49.88773 49.88995 49.91937 49.92932 49.93475 49.97356 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 -0.733761 0.391863 0.359813 0.387693 -0.771794 0.405768 -0.757021 0.412612 0.376314 0.323733 -0.693324 0.308942 -0.753109 0.352424 0.394700 -0.721735 0.397305 0.316439 -0.767228 0.414803 0.355563 -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 0.017915 0.010288 -0.020677 0.003311 -0.005984 -0.007991 0.003138 -0.00000 5.97072476e-01 9.86395863e-03 1.89042096e-01 7.77361087e+01 1.22203835e+00 7.61106135e+01 -7.51989000e-01 6.71440543e-01 7.46862216e+01 -6.4392 0.0005 0.0008 0.0011 14.4144 19.5565 44.6843 48.9984 51.9579 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 44.6127 48.6159 51.9090 63.8503 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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:-.9002,.9474,-1.667;-1.665,.4666,-1.2853;-.5468,1.4594,-.9124;2.2329,.1065,-.4649;-1.0755,-.2206,1.7699;-.4601,-.9354,1.4987;-2.8944,-.4535,-.2828;-2.3281,-.3804,.5216;-.6326,.6019,1.4813;-3.6661,.0965,-.1007;2.6564,.7204,.1732;2.8817,.1712,.9346;1.1415,-.8551,-1.5302;1.4035,-1.2112,-2.3876;.3802,-.245,-1.6935;.6649,-2.2028,.8358;.83,-1.8323,-.0575;.1618,-3.0123,.6841;.2711,2.0013,.6623;1.1843,1.6461,.5614;.3617,2.8981,1.0063; 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:-.9002,.9474,-1.667;-1.665,.4666,-1.2853;-.5468,1.4594,-.9124;2.2329,.1065,-.4649;-1.0755,-.2206,1.7699;-.4601,-.9354,1.4987;-2.8944,-.4535,-.2828;-2.3281,-.3804,.5216;-.6326,.6019,1.4813;-3.6661,.0965,-.1007;2.6564,.7204,.1732;2.8817,.1712,.9346;1.1415,-.8551,-1.5302;1.4035,-1.2112,-2.3876;.3802,-.245,-1.6935;.6649,-2.2028,.8358;.83,-1.8323,-.0575;.1618,-3.0123,.6841;.2711,2.0013,.6623;1.1843,1.6461,.5614;.3617,2.8981,1.0063; 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/ CONF1 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 35 392.6516632057 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) -0.0185860823 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980691 0.000000 0.978046 1.541181 0.000000 3.459525 3.999562 3.123647 0.000000 3.634124 3.186509 3.208804 4.005883 0.000000 3.709483 3.341907 3.399429 3.491948 0.981478 0.000000 2.802738 1.833869 3.093063 5.161012 2.752421 3.054801 0.000000 2.931158 2.102849 2.934994 4.691786 1.775540 2.179956 0.986451 0.000000 3.178496 2.956103 2.544091 3.499177 0.977773 1.547107 3.056451 2.181920 0.000000 3.290462 2.354652 3.499468 5.910218 3.211015 3.728476 0.964958 1.550802 3.458406 0.000000 4.010877 4.567960 3.461914 0.981540 4.166795 3.769781 5.691863 5.116453 3.541536 6.359079 0.000000 4.655465 5.068305 4.101838 1.543980 4.063310 3.565115 5.935924 5.255109 3.582473 6.629508 0.965495 0.000000 2.726960 3.111858 2.930726 1.802934 4.025960 3.427219 4.243360 4.058745 3.786765 5.105097 2.771023 3.186963 0.000000 3.238185 3.666881 3.621098 2.474106 4.940827 4.318872 4.845250 4.804016 4.733069 5.713192 3.443676 3.890206 0.964712 0.000000 1.749845 2.203626 2.091554 2.250643 3.756916 3.372339 3.571627 3.501371 3.438362 4.361854 3.097995 3.652054 0.989178 1.569241 0.000000 4.317071 4.129578 4.235118 3.079548 2.798347 1.819689 4.120654 3.518210 3.157009 4.992119 3.598677 3.249596 2.764310 3.452441 3.211092 0.000000 3.648383 3.608016 3.669048 2.427581 3.093250 2.211484 3.977837 3.523793 3.229990 4.892564 3.147277 3.034430 1.794632 2.478716 2.323378 0.981110 0.000000 4.725932 4.395306 4.800745 3.916211 3.240935 2.315993 4.101553 3.626709 3.785422 4.993347 4.518539 4.194656 3.242890 3.771085 3.654884 0.965078 1.545591 0.000000 2.812163 3.145958 1.855285 2.951154 2.824387 3.139862 4.115803 3.528192 1.856279 4.439826 2.751235 3.199722 3.704527 4.572146 3.256904 4.226086 3.940452 5.014856 0.000000 3.130335 3.594445 2.281090 2.126803 3.170449 3.201063 4.664399 4.055229 2.288554 5.134743 1.781773 2.279410 3.260767 4.112083 3.050798 3.893493 3.550779 4.770884 0.984970 0.000000 3.541761 3.907812 2.564423 3.668635 3.517787 3.951410 4.847358 4.268260 2.546860 5.029618 3.271400 3.713667 4.596563 5.430529 4.143463 5.112757 4.871127 5.922553 0.964766 1.562717 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:-.7834,-1.2992,1.4678;-1.5861,-.8088,1.1903;-.4173,-1.641,.6277;2.26,-.0482,.3995;-1.1168,.4595,-1.6949;-.5409,1.1524,-1.3056;-2.8953,.1946,.3889;-2.3456,.3065,-.4225;-.616,-.3706,-1.5674;-3.6352,-.3631,.1194;2.7053,-.5065,-.3456;2.8767,.1856,-.9966;1.1371,.6294,1.6366;1.3974,.8404,2.5413;.4199,-.0492,1.6954;.5183,2.35,-.4366;.7285,1.8351,.3717;-.0307,3.0833,-.1329;.3938,-1.8324,-1.0299;1.285,-1.4418,-.8775;.5319,-2.6438,-1.5332; 1.3332622 0.9794001 0.9015663 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= 2.53D-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 -535.361727269130 -535.361727269 1 5.335122870477e+02 -2.051107857973e+03 5.895923155402e+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. PT43.600S Mon Apr 24 16:03:26 2023 -19.13021 -19.12891 -19.12583 -19.12380 -19.12094 -19.11488 -19.11260 -1.02846 -1.01782 -1.01514 -1.01088 -1.00656 -0.99652 -0.99168 -0.54791 -0.53910 -0.53134 -0.53031 -0.52816 -0.52244 -0.51939 -0.43568 -0.42597 -0.40739 -0.40176 -0.39279 -0.38888 -0.37105 -0.33024 -0.32847 -0.32537 -0.32301 -0.31995 -0.31893 -0.31304 0.00754 0.04646 0.04980 0.06095 0.07746 0.09746 0.10787 0.11083 0.11629 0.13604 0.14424 0.15109 0.15536 0.16136 0.16502 0.17331 0.17975 0.18828 0.19210 0.20755 0.22176 0.22257 0.22940 0.23414 0.23877 0.24818 0.25683 0.26182 0.26983 0.27606 0.27735 0.28165 0.28889 0.29119 0.30564 0.35905 0.36438 0.38406 0.40105 0.42777 0.45822 0.48550 0.51123 0.52250 0.53164 0.53874 0.55191 0.55624 0.57563 0.57831 0.59144 0.60814 0.62357 0.64445 0.65543 0.68285 0.90010 0.92239 0.95925 0.96723 0.97591 0.99770 1.00889 1.02675 1.02991 1.04589 1.04935 1.05849 1.06186 1.06691 1.07339 1.08343 1.08706 1.09557 1.10511 1.11113 1.12260 1.23461 1.25581 1.25781 1.27592 1.28269 1.29143 1.29753 1.31716 1.33611 1.35393 1.35799 1.37704 1.40287 1.40568 1.42155 1.44038 1.46193 1.48737 1.49428 1.54145 1.56752 1.57433 1.59308 1.60597 1.61603 1.64869 1.67419 1.69206 1.70353 1.74195 1.75327 1.76876 1.77860 1.81840 1.84543 2.02161 2.03100 2.03424 2.05329 2.06288 2.18490 2.22122 2.27657 2.30538 2.34986 2.35908 2.37495 2.42334 2.44249 2.52617 2.55160 2.58519 2.59620 2.61129 2.68053 2.69645 2.71257 2.72667 2.73890 2.75269 2.78236 2.83366 2.85595 3.06632 3.06983 3.08209 3.09016 3.10347 3.10606 3.12716 3.13523 3.13839 3.15420 3.17238 3.17692 3.18390 3.20339 3.29721 3.30898 3.31850 3.32856 3.33145 3.36240 3.36902 3.68488 3.69919 3.70742 3.72319 3.73286 3.74255 3.75980 3.89580 3.90903 3.91375 3.92383 3.93317 3.93766 3.95367 5.00069 5.00617 5.00670 5.01284 5.02271 5.03185 5.06434 5.35047 5.37828 5.39160 5.42653 5.45671 5.47199 5.48616 5.63083 5.64855 5.67056 5.67444 5.68747 5.70836 5.75320 49.87078 49.88773 49.88995 49.91937 49.92932 49.93475 49.97356 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 -0.733761 0.391863 0.359813 0.387693 -0.771793 0.405768 -0.757021 0.412612 0.376314 0.323733 -0.693324 0.308942 -0.753109 0.352424 0.394700 -0.721735 0.397305 0.316439 -0.767228 0.414804 0.355563 0.00000 1.5176 0.0251 0.4805 1.5921 -49.4430 -41.1337 -48.9456 4.8102 1.9646 13.1169 -2.9356 5.3738 -2.4381 4.8102 1.9646 13.1169 -33.8500 3.5206 24.4093 -2.7478 -6.7850 -8.7009 32.4010 1.2404 -12.3523 3.4930 -793.6536 -392.4448 -408.9433 119.3964 6.1375 -47.4026 79.5710 14.1779 69.0490 -246.9401 -201.8844 -151.2032 4.7936 10.0752 5.2508 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF1water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3617273 RMSD=1.215e-09 Dipole=0.5939262,-0.006757,-0.1988363 Quadrupole=-1.7367303,6.8022917,-5.0655615,-4.149184,-1.3688577,8.0912837 PG=C01 [X(H14O7)] 0 -0.9001982662 0.9473562521 -1.6669863073 0 -1.6650168657 0.4666016278 -1.2853024027 0 -0.5467737099 1.4594192278 -0.9123631021 0 2.2329087802 0.1065202788 -0.4649268966 0 -1.075528587 -0.2205931932 1.7698745151 0 -0.4600726065 -0.9354263708 1.4987181747 0 -2.8943927737 -0.4535161528 -0.2827580649 0 -2.3280684251 -0.3803868156 0.5216142666 0 -0.6325563245 0.6019375412 1.4813294159 0 -3.6660688052 0.0965072015 -0.1007310419 0 2.6563976538 0.7204260075 0.1731935723 0 2.8816627754 0.171222889 0.9346471756 0 1.1415426863 -0.855110391 -1.5301768174 0 1.403493184 -1.2112354475 -2.3876304172 0 0.3802052711 -0.2450463806 -1.6934563553 0 0.664896301 -2.2028141763 0.8358143629 0 0.8300332747 -1.8323215684 -0.0575174031 0 0.161831603 -3.012309749 0.6840932742 0 0.2711414384 2.0013074733 0.6622651366 0 1.1842823355 1.6461099098 0.5613951295 0 0.3616703821 2.8980952116 1.0062842433 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:-.9002,.9474,-1.667;-1.665,.4666,-1.2853;-.5468,1.4594,-.9124;2.2329,.1065,-.4649;-1.0755,-.2206,1.7699;-.4601,-.9354,1.4987;-2.8944,-.4535,-.2828;-2.3281,-.3804,.5216;-.6326,.6019,1.4813;-3.6661,.0965,-.1007;2.6564,.7204,.1732;2.8817,.1712,.9346;1.1415,-.8551,-1.5302;1.4035,-1.2112,-2.3876;.3802,-.245,-1.6935;.6649,-2.2028,.8358;.83,-1.8323,-.0575;.1618,-3.0123,.6841;.2711,2.0013,.6623;1.1843,1.6461,.5614;.3617,2.8981,1.0063; 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/ CONF1 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 35 392.6516632057 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) -0.0185860823 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980691 0.000000 0.978046 1.541181 0.000000 3.459525 3.999562 3.123647 0.000000 3.634124 3.186509 3.208804 4.005883 0.000000 3.709483 3.341907 3.399429 3.491948 0.981478 0.000000 2.802738 1.833869 3.093063 5.161012 2.752421 3.054801 0.000000 2.931158 2.102849 2.934994 4.691786 1.775540 2.179956 0.986451 0.000000 3.178496 2.956103 2.544091 3.499177 0.977773 1.547107 3.056451 2.181920 0.000000 3.290462 2.354652 3.499468 5.910218 3.211015 3.728476 0.964958 1.550802 3.458406 0.000000 4.010877 4.567960 3.461914 0.981540 4.166795 3.769781 5.691863 5.116453 3.541536 6.359079 0.000000 4.655465 5.068305 4.101838 1.543980 4.063310 3.565115 5.935924 5.255109 3.582473 6.629508 0.965495 0.000000 2.726960 3.111858 2.930726 1.802934 4.025960 3.427219 4.243360 4.058745 3.786765 5.105097 2.771023 3.186963 0.000000 3.238185 3.666881 3.621098 2.474106 4.940827 4.318872 4.845250 4.804016 4.733069 5.713192 3.443676 3.890206 0.964712 0.000000 1.749845 2.203626 2.091554 2.250643 3.756916 3.372339 3.571627 3.501371 3.438362 4.361854 3.097995 3.652054 0.989178 1.569241 0.000000 4.317071 4.129578 4.235118 3.079548 2.798347 1.819689 4.120654 3.518210 3.157009 4.992119 3.598677 3.249596 2.764310 3.452441 3.211092 0.000000 3.648383 3.608016 3.669048 2.427581 3.093250 2.211484 3.977837 3.523793 3.229990 4.892564 3.147277 3.034430 1.794632 2.478716 2.323378 0.981110 0.000000 4.725932 4.395306 4.800745 3.916211 3.240935 2.315993 4.101553 3.626709 3.785422 4.993347 4.518539 4.194656 3.242890 3.771085 3.654884 0.965078 1.545591 0.000000 2.812163 3.145958 1.855285 2.951154 2.824387 3.139862 4.115803 3.528192 1.856279 4.439826 2.751235 3.199722 3.704527 4.572146 3.256904 4.226086 3.940452 5.014856 0.000000 3.130335 3.594445 2.281090 2.126803 3.170449 3.201063 4.664399 4.055229 2.288554 5.134743 1.781773 2.279410 3.260767 4.112083 3.050798 3.893493 3.550779 4.770884 0.984970 0.000000 3.541761 3.907812 2.564423 3.668635 3.517787 3.951410 4.847358 4.268260 2.546860 5.029618 3.271400 3.713667 4.596563 5.430529 4.143463 5.112757 4.871127 5.922553 0.964766 1.562717 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:-.7834,-1.2992,1.4678;-1.5861,-.8088,1.1903;-.4173,-1.641,.6277;2.26,-.0482,.3995;-1.1168,.4595,-1.6949;-.5409,1.1524,-1.3056;-2.8953,.1946,.3889;-2.3456,.3065,-.4225;-.616,-.3706,-1.5674;-3.6352,-.3631,.1194;2.7053,-.5065,-.3456;2.8767,.1856,-.9966;1.1371,.6294,1.6366;1.3974,.8404,2.5413;.4199,-.0492,1.6954;.5183,2.35,-.4366;.7285,1.8351,.3717;-.0307,3.0833,-.1329;.3938,-1.8324,-1.0299;1.285,-1.4418,-.8775;.5319,-2.6438,-1.5332; 1.3332622 0.9794001 0.9015663 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= 2.53D-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 -535.361727269130 -535.361727269 1 5.335122870477e+02 -2.051107857973e+03 5.895923155402e+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 7.8155 158.64 0.0335 0.000 35 36 0.68747 -535.074513489 2 Singlet-A 7.9828 155.32 0.0525 0.000 33 36 -0.22792 34 36 0.65063 3 Singlet-A 8.0282 154.44 0.0397 0.000 31 36 -0.15733 32 36 0.50952 33 36 0.38491 33 37 -0.11857 34 36 0.15932 4 Singlet-A 8.0319 154.37 0.0196 0.000 32 36 -0.43808 33 36 0.47630 33 37 -0.11808 34 36 0.16997 5 Singlet-A 8.0947 153.17 0.1112 0.000 31 36 0.64964 31 37 0.13343 32 36 0.10621 33 36 0.10635 6 Singlet-A 8.1691 151.77 0.0466 0.000 29 36 0.25373 29 38 -0.10037 30 36 0.62336 31 36 -0.10898 7 Singlet-A 8.2410 150.45 0.1943 0.000 29 36 0.62491 30 36 -0.25130 30 38 -0.11367 8 Singlet-A 8.8870 139.51 0.0322 0.000 33 36 0.17578 33 37 0.42947 33 40 0.14268 35 37 0.48232 9 Singlet-A 9.0064 137.66 0.0268 0.000 33 36 -0.10767 33 37 -0.44210 35 37 0.46383 35 38 -0.19525 10 Singlet-A 9.0357 137.22 0.0078 0.000 32 38 0.12137 33 37 -0.15199 33 38 -0.10377 35 37 0.13599 35 38 0.59819 35 39 0.13664 11 Singlet-A 9.1247 135.88 0.0055 0.000 28 36 0.11160 34 37 0.67238 12 Singlet-A 9.1774 135.10 0.0231 0.000 29 38 -0.11287 30 36 -0.11194 30 38 0.24723 32 38 0.50067 32 39 0.14603 34 37 -0.10114 34 38 -0.20828 13 Singlet-A 9.2002 134.76 0.0105 0.000 28 36 -0.12460 30 38 -0.22018 31 38 0.16376 32 38 0.24344 32 39 0.12274 34 38 0.46117 35 38 -0.24433 14 Singlet-A 9.2365 134.23 0.0039 0.000 28 36 0.21188 30 38 -0.12785 31 36 -0.14215 31 37 0.49639 31 38 0.17000 31 40 -0.18905 32 37 -0.14965 34 38 -0.13048 15 Singlet-A 9.2673 133.79 0.0181 0.000 29 38 -0.11441 30 38 0.38877 31 37 0.19741 32 37 -0.17899 33 38 0.20784 34 38 0.36070 35 39 0.10440 16 Singlet-A 9.2999 133.32 0.0193 0.000 28 36 0.25881 29 38 -0.22098 29 39 0.14947 30 37 0.10903 31 38 -0.10002 32 37 0.48636 34 38 0.11374 35 39 0.10444 17 Singlet-A 9.3407 132.74 0.0120 0.000 28 36 -0.27299 29 37 0.20983 29 38 -0.21543 29 39 0.22369 30 38 -0.11944 31 38 0.30429 32 38 -0.10419 32 39 0.12858 33 38 0.26461 34 38 -0.17358 18 Singlet-A 9.3548 132.54 0.0205 0.000 28 36 0.18142 30 38 -0.13960 31 37 -0.13762 31 38 -0.24009 32 37 -0.32443 35 39 0.43396 19 Singlet-A 9.3791 132.19 0.0042 0.000 30 37 0.18474 30 38 0.21032 31 38 0.31060 32 37 0.17535 32 38 -0.15395 33 38 -0.22998 34 38 -0.11515 35 39 0.36835 20 Singlet-A 9.4041 131.84 0.0107 0.000 28 36 0.16831 29 37 -0.20181 29 38 0.21445 29 39 -0.15617 30 37 0.13905 30 38 -0.11582 31 38 0.13674 33 38 0.50704 PT1922.300S Mon Apr 24 16:07:27 2023 -19.13021 -19.12891 -19.12583 -19.12380 -19.12094 -19.11488 -19.11260 -1.02846 -1.01782 -1.01514 -1.01088 -1.00656 -0.99652 -0.99168 -0.54791 -0.53910 -0.53134 -0.53031 -0.52816 -0.52244 -0.51939 -0.43568 -0.42597 -0.40739 -0.40176 -0.39279 -0.38888 -0.37105 -0.33024 -0.32847 -0.32537 -0.32301 -0.31995 -0.31893 -0.31304 0.00754 0.04646 0.04980 0.06095 0.07746 0.09746 0.10787 0.11083 0.11629 0.13604 0.14424 0.15109 0.15536 0.16136 0.16502 0.17331 0.17975 0.18828 0.19210 0.20755 0.22176 0.22257 0.22940 0.23414 0.23877 0.24818 0.25683 0.26182 0.26983 0.27606 0.27735 0.28165 0.28889 0.29119 0.30564 0.35905 0.36438 0.38406 0.40105 0.42777 0.45822 0.48550 0.51123 0.52250 0.53164 0.53874 0.55191 0.55624 0.57563 0.57831 0.59144 0.60814 0.62357 0.64445 0.65543 0.68285 0.90010 0.92239 0.95925 0.96723 0.97591 0.99770 1.00889 1.02675 1.02991 1.04589 1.04935 1.05849 1.06186 1.06691 1.07339 1.08343 1.08706 1.09557 1.10511 1.11113 1.12260 1.23461 1.25581 1.25781 1.27592 1.28269 1.29143 1.29753 1.31716 1.33611 1.35393 1.35799 1.37704 1.40287 1.40568 1.42155 1.44038 1.46193 1.48737 1.49428 1.54145 1.56752 1.57433 1.59308 1.60597 1.61603 1.64869 1.67419 1.69206 1.70353 1.74195 1.75327 1.76876 1.77860 1.81840 1.84543 2.02161 2.03100 2.03424 2.05329 2.06288 2.18490 2.22122 2.27657 2.30538 2.34986 2.35908 2.37495 2.42334 2.44249 2.52617 2.55160 2.58519 2.59620 2.61129 2.68053 2.69645 2.71257 2.72667 2.73890 2.75269 2.78236 2.83366 2.85595 3.06632 3.06983 3.08209 3.09016 3.10347 3.10606 3.12716 3.13523 3.13839 3.15420 3.17238 3.17692 3.18390 3.20339 3.29721 3.30898 3.31850 3.32856 3.33145 3.36240 3.36902 3.68488 3.69919 3.70742 3.72319 3.73286 3.74255 3.75980 3.89580 3.90903 3.91375 3.92383 3.93317 3.93766 3.95367 5.00069 5.00617 5.00670 5.01284 5.02271 5.03185 5.06434 5.35047 5.37828 5.39160 5.42653 5.45671 5.47199 5.48616 5.63083 5.64855 5.67056 5.67444 5.68747 5.70836 5.75320 49.87078 49.88773 49.88995 49.91937 49.92932 49.93475 49.97356 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 -0.733761 0.391863 0.359813 0.387693 -0.771793 0.405768 -0.757021 0.412612 0.376314 0.323733 -0.693324 0.308942 -0.753109 0.352424 0.394700 -0.721735 0.397305 0.316439 -0.767228 0.414804 0.355563 -0.00000 1.5176 0.0251 0.4805 1.5921 -49.4430 -41.1337 -48.9456 4.8102 1.9646 13.1169 -2.9356 5.3738 -2.4381 4.8102 1.9646 13.1169 -33.8500 3.5206 24.4093 -2.7478 -6.7850 -8.7009 32.4010 1.2404 -12.3523 3.4930 -793.6536 -392.4448 -408.9433 119.3964 6.1375 -47.4026 79.5710 14.1779 69.0490 -246.9401 -201.8844 -151.2032 4.7936 10.0752 5.2508 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3617273 RMSD=1.215e-09 PG=C01 [X(H14O7)] 0 -0.9001982662 0.9473562521 -1.6669863073 0 -1.6650168657 0.4666016278 -1.2853024027 0 -0.5467737099 1.4594192278 -0.9123631021 0 2.2329087802 0.1065202788 -0.4649268966 0 -1.075528587 -0.2205931932 1.7698745151 0 -0.4600726065 -0.9354263708 1.4987181747 0 -2.8943927737 -0.4535161528 -0.2827580649 0 -2.3280684251 -0.3803868156 0.5216142666 0 -0.6325563245 0.6019375412 1.4813294159 0 -3.6660688052 0.0965072015 -0.1007310419 0 2.6563976538 0.7204260075 0.1731935723 0 2.8816627754 0.171222889 0.9346471756 0 1.1415426863 -0.855110391 -1.5301768174 0 1.403493184 -1.2112354475 -2.3876304172 0 0.3802052711 -0.2450463806 -1.6934563553 0 0.664896301 -2.2028141763 0.8358143629 0 0.8300332747 -1.8323215684 -0.0575174031 0 0.161831603 -3.012309749 0.6840932742 0 0.2711414384 2.0013074733 0.6622651366 0 1.1842823355 1.6461099098 0.5613951295 0 0.3616703821 2.8980952116 1.0062842433 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:-.9002,.9474,-1.667;-1.665,.4666,-1.2853;-.5468,1.4594,-.9124;2.2329,.1065,-.4649;-1.0755,-.2206,1.7699;-.4601,-.9354,1.4987;-2.8944,-.4535,-.2828;-2.3281,-.3804,.5216;-.6326,.6019,1.4813;-3.6661,.0965,-.1007;2.6564,.7204,.1732;2.8817,.1712,.9346;1.1415,-.8551,-1.5302;1.4035,-1.2112,-2.3876;.3802,-.245,-1.6935;.6649,-2.2028,.8358;.83,-1.8323,-.0575;.1618,-3.0123,.6841;.2711,2.0013,.6623;1.1843,1.6461,.5614;.3617,2.8981,1.0063; 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/ CONF1 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 35 392.6516632057 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) -0.0185860823 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980691 0.000000 0.978046 1.541181 0.000000 3.459525 3.999562 3.123647 0.000000 3.634124 3.186509 3.208804 4.005883 0.000000 3.709483 3.341907 3.399429 3.491948 0.981478 0.000000 2.802738 1.833869 3.093063 5.161012 2.752421 3.054801 0.000000 2.931158 2.102849 2.934994 4.691786 1.775540 2.179956 0.986451 0.000000 3.178496 2.956103 2.544091 3.499177 0.977773 1.547107 3.056451 2.181920 0.000000 3.290462 2.354652 3.499468 5.910218 3.211015 3.728476 0.964958 1.550802 3.458406 0.000000 4.010877 4.567960 3.461914 0.981540 4.166795 3.769781 5.691863 5.116453 3.541536 6.359079 0.000000 4.655465 5.068305 4.101838 1.543980 4.063310 3.565115 5.935924 5.255109 3.582473 6.629508 0.965495 0.000000 2.726960 3.111858 2.930726 1.802934 4.025960 3.427219 4.243360 4.058745 3.786765 5.105097 2.771023 3.186963 0.000000 3.238185 3.666881 3.621098 2.474106 4.940827 4.318872 4.845250 4.804016 4.733069 5.713192 3.443676 3.890206 0.964712 0.000000 1.749845 2.203626 2.091554 2.250643 3.756916 3.372339 3.571627 3.501371 3.438362 4.361854 3.097995 3.652054 0.989178 1.569241 0.000000 4.317071 4.129578 4.235118 3.079548 2.798347 1.819689 4.120654 3.518210 3.157009 4.992119 3.598677 3.249596 2.764310 3.452441 3.211092 0.000000 3.648383 3.608016 3.669048 2.427581 3.093250 2.211484 3.977837 3.523793 3.229990 4.892564 3.147277 3.034430 1.794632 2.478716 2.323378 0.981110 0.000000 4.725932 4.395306 4.800745 3.916211 3.240935 2.315993 4.101553 3.626709 3.785422 4.993347 4.518539 4.194656 3.242890 3.771085 3.654884 0.965078 1.545591 0.000000 2.812163 3.145958 1.855285 2.951154 2.824387 3.139862 4.115803 3.528192 1.856279 4.439826 2.751235 3.199722 3.704527 4.572146 3.256904 4.226086 3.940452 5.014856 0.000000 3.130335 3.594445 2.281090 2.126803 3.170449 3.201063 4.664399 4.055229 2.288554 5.134743 1.781773 2.279410 3.260767 4.112083 3.050798 3.893493 3.550779 4.770884 0.984970 0.000000 3.541761 3.907812 2.564423 3.668635 3.517787 3.951410 4.847358 4.268260 2.546860 5.029618 3.271400 3.713667 4.596563 5.430529 4.143463 5.112757 4.871127 5.922553 0.964766 1.562717 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:-.7834,-1.2992,1.4678;-1.5861,-.8088,1.1903;-.4173,-1.641,.6277;2.26,-.0482,.3995;-1.1168,.4595,-1.6949;-.5409,1.1524,-1.3056;-2.8953,.1946,.3889;-2.3456,.3065,-.4225;-.616,-.3706,-1.5674;-3.6352,-.3631,.1194;2.7053,-.5065,-.3456;2.8767,.1856,-.9966;1.1371,.6294,1.6366;1.3974,.8404,2.5413;.4199,-.0492,1.6954;.5183,2.35,-.4366;.7285,1.8351,.3717;-.0307,3.0833,-.1329;.3938,-1.8324,-1.0299;1.285,-1.4418,-.8775;.5319,-2.6438,-1.5332; 1.3332622 0.9794001 0.9015663 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= 1.62D-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 -535.367238898002 -535.380652958467 -0.013414060466 -535.380713838888 -0.000060880421 -535.380725106799 -0.000011267912 -535.380731419565 -0.000006312766 -535.380731466053 -0.000000046487 -535.380731478594 -0.000000012541 -535.380731478804 -0.000000000210 -535.380731479 8 5.334643170131e+02 -2.051247426763e+03 5.897608501552e+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. PT519.500S Mon Apr 24 16:08:33 2023 -19.12991 -19.12862 -19.12567 -19.12358 -19.12065 -19.11474 -19.11244 -1.02751 -1.01693 -1.01400 -1.00980 -1.00546 -0.99545 -0.99054 -0.54685 -0.53803 -0.53026 -0.52907 -0.52701 -0.52136 -0.51828 -0.43571 -0.42598 -0.40764 -0.40190 -0.39297 -0.38905 -0.37127 -0.33049 -0.32874 -0.32562 -0.32327 -0.32016 -0.31916 -0.31324 0.00650 0.04509 0.04770 0.05926 0.07577 0.09607 0.10625 0.11021 0.11541 0.13528 0.14299 0.14982 0.15347 0.15970 0.16309 0.17149 0.17720 0.18573 0.18995 0.20452 0.21816 0.21968 0.22470 0.23085 0.23426 0.24198 0.25138 0.25999 0.26798 0.27335 0.27575 0.27788 0.28529 0.28651 0.29772 0.34321 0.34996 0.36456 0.37669 0.41077 0.44576 0.46635 0.49034 0.49678 0.50279 0.51124 0.51851 0.51949 0.52647 0.54482 0.54626 0.55926 0.56936 0.59017 0.59551 0.61762 0.62853 0.64086 0.64303 0.65218 0.68256 0.69093 0.69608 0.71035 0.72700 0.73252 0.73669 0.75633 0.76744 0.78677 0.81090 0.82524 0.83726 0.84393 0.85348 0.86384 0.87064 0.88234 0.89445 0.90827 0.91467 0.92080 0.92993 0.93154 0.95083 0.96060 0.97257 0.97953 0.99225 1.00277 1.00688 1.01431 1.02084 1.03048 1.04927 1.05784 1.06014 1.07269 1.08037 1.08071 1.09764 1.10803 1.11486 1.13273 1.13437 1.13947 1.15031 1.16148 1.18446 1.20739 1.21137 1.23199 1.23922 1.24555 1.27010 1.28523 1.29351 1.31568 1.34487 1.34779 1.35069 1.36263 1.37586 1.39272 1.41135 1.43384 1.44299 1.45930 1.47618 1.48571 1.51597 1.52017 1.55023 1.55995 1.57272 1.57614 1.59540 1.61392 1.62304 1.64784 1.65279 1.70023 1.72820 1.76188 1.77830 1.82179 1.83720 1.86724 1.94070 1.96213 2.02242 2.07311 2.08578 2.11937 2.19003 2.20715 2.23833 2.24778 2.31106 2.32104 2.35089 2.69154 2.69955 2.71534 2.72567 2.74925 2.75234 2.77599 2.80113 2.81925 2.84376 2.86179 2.89556 2.97145 3.02565 3.09386 3.11410 3.13436 3.14752 3.17262 3.19151 3.20579 3.22411 3.23283 3.26013 3.29857 3.31319 3.31589 3.32824 3.34225 3.34764 3.37886 3.39144 3.39436 3.39896 3.43595 3.43773 3.46187 3.47277 3.48002 3.48493 3.48718 3.49483 3.51469 3.53186 3.55301 3.55920 3.56784 3.61293 3.63079 3.78385 3.81623 3.82194 3.83332 3.85559 3.92198 3.97477 4.01083 4.01332 4.02556 4.05295 4.08287 4.11827 4.14722 4.15026 4.16407 4.18837 4.20248 4.20457 4.22217 4.28464 4.31641 4.32911 4.33817 4.34862 4.38320 4.39809 4.41090 4.63004 4.63644 4.64377 4.65440 4.66546 4.73298 4.77019 4.81043 4.84835 4.86479 4.88466 4.88938 4.89553 4.90610 5.02423 5.02661 5.03271 5.03804 5.05155 5.14266 5.15115 5.15973 5.17403 5.19584 5.20137 5.20569 5.25047 5.25894 5.27333 5.28811 5.29054 5.30334 5.31907 5.32042 5.34472 5.34937 5.35620 5.37202 5.38212 5.38850 5.40409 5.40872 5.43132 5.44132 5.46089 5.46537 5.46805 5.52436 5.54553 5.56357 5.58267 5.58759 5.59803 5.60270 5.60759 5.61551 5.63903 5.65809 5.67155 5.71760 5.73015 5.74504 5.77142 5.79097 5.79945 5.82999 5.86308 5.87790 5.91522 5.93764 6.93158 6.94117 6.95203 6.96855 6.98017 6.99196 7.00552 7.01590 7.04161 7.04804 7.07667 7.09342 7.10139 7.16412 14.35428 14.36281 14.36657 14.37123 14.37809 14.38548 14.38668 14.39056 14.39691 14.40007 14.41053 14.41463 14.43730 14.44216 14.45300 14.47118 14.47284 14.48123 14.49225 14.49350 14.50610 14.66820 14.67742 14.67922 14.68638 14.68654 14.69895 14.70785 15.05925 15.06616 15.06866 15.07271 15.07462 15.08173 15.08595 50.00278 50.00774 50.02074 50.04240 50.04891 50.07692 50.08420 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 -0.811311 0.421259 0.387078 0.442641 -0.838260 0.446124 -0.799738 0.489183 0.394089 0.293491 -0.744824 0.289428 -0.753853 0.309723 0.457882 -0.763625 0.454178 0.292143 -0.740023 0.456877 0.317538 -0.00000 1.5246 0.0037 0.5030 1.6054 -48.8563 -40.8257 -48.2374 4.5079 1.8131 12.6570 -2.8832 5.1475 -2.2643 4.5079 1.8131 12.6570 -32.4990 3.2008 24.2134 -2.5292 -6.8292 -8.1895 31.1894 1.1835 -12.4778 3.3309 -787.4364 -391.6211 -404.2592 114.0697 3.7389 -47.0530 76.8851 14.8723 66.4335 -244.8366 -199.4306 -149.1105 4.9584 9.2522 5.5681 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3807315 RMSD=8.489e-09 Dipole=0.5959954,0.0000419,-0.2091472 Quadrupole=-1.724873,6.5524,-4.827527,-3.8959499,-1.2770805,7.8244827 PG=C01 [X(H14O7)] 0 -0.9001982662 0.9473562521 -1.6669863073 0 -1.6650168657 0.4666016278 -1.2853024027 0 -0.5467737099 1.4594192278 -0.9123631021 0 2.2329087802 0.1065202788 -0.4649268966 0 -1.075528587 -0.2205931932 1.7698745151 0 -0.4600726065 -0.9354263708 1.4987181747 0 -2.8943927737 -0.4535161528 -0.2827580649 0 -2.3280684251 -0.3803868156 0.5216142666 0 -0.6325563245 0.6019375412 1.4813294159 0 -3.6660688052 0.0965072015 -0.1007310419 0 2.6563976538 0.7204260075 0.1731935723 0 2.8816627754 0.171222889 0.9346471756 0 1.1415426863 -0.855110391 -1.5301768174 0 1.403493184 -1.2112354475 -2.3876304172 0 0.3802052711 -0.2450463806 -1.6934563553 0 0.664896301 -2.2028141763 0.8358143629 0 0.8300332747 -1.8323215684 -0.0575174031 0 0.161831603 -3.012309749 0.6840932742 0 0.2711414384 2.0013074733 0.6622651366 0 1.1842823355 1.6461099098 0.5613951295 0 0.3616703821 2.8980952116 1.0062842433