Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF120 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:-.2573,.6108,-1.0537;.0968,-.2985,-1.1462;.514,1.2186,-1.1123;1.5867,3.151,-1.0178;-1.8199,-2.4347,.4755;-2.2785,-1.6336,.1441;-2.9159,-.1277,-.5882;-2.0562,.2829,-.7899;-2.2889,-3.1699,.0699;-3.2322,-.4477,-1.4387;1.928,2.2516,-1.0026;2.148,2.0883,-.058;.4913,-2.0441,-.9616;1.1961,-2.0017,-.3078;-.3119,-2.2583,-.4379;-.0268,.365,1.7242;.2063,-.5651,1.8078;-.196,.4796,.7664;2.3712,1.6803,1.6358;1.5197,1.2038,1.7541;3.0337,.9825,1.6215; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071493/Gau-30321.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071493/" 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/ CONF120 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 3 4 5 5 5 6 7 7 11 12 13 13 16 16 16 19 19 2 3 8 18 13 11 11 6 9 15 7 8 10 12 19 14 15 17 18 20 20 21 0.9803 0.9837 1.8474 1.8259 1.7991 1.7546 0.9621 0.9808 0.9618 1.7719 1.7917 0.9739 0.9621 0.9835 1.7564 0.9623 0.9825 0.9625 0.9793 1.7596 0.9829 0.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 8 6 6 9 6 6 8 1 3 3 4 2 2 14 17 17 18 12 12 20 1 1 1 1 1 1 5 5 5 7 7 7 8 11 11 11 13 13 13 16 16 16 19 19 19 3 8 18 8 18 18 9 15 15 8 10 10 7 4 12 12 14 15 15 18 20 20 20 21 21 106.5124 101.5698 90.8755 151.8405 94.439 82.9667 104.6996 98.1898 105.8811 97.1753 101.4604 104.3231 164.5833 105.2858 98.1958 104.4665 100.8152 94.9905 104.2525 103.8825 104.2609 96.471 96.8108 103.9871 104.2812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 5 11 5 1 16 1 1 5 11 5 1 16 2 3 6 12 15 18 20 2 3 6 12 15 18 20 13 11 7 19 13 16 19 13 11 7 19 13 16 19 6 16 2 2 1 5 3 6 16 2 2 1 5 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.4165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.7986 172.4518 173.6899 172.8954 181.5215 172.0952 186.6338 178.7362 178.3969 182.3998 180.6714 171.6615 180.6125 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 2 2 8 8 18 18 3 3 8 8 18 18 2 3 18 2 2 3 3 8 8 9 9 15 15 6 6 9 9 6 10 3 3 4 4 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 11 11 11 11 16 16 16 16 11 11 11 11 11 11 13 13 13 13 13 13 8 8 8 16 16 16 16 16 16 7 7 7 7 13 13 13 13 8 8 19 19 19 19 19 19 19 19 4 12 4 12 4 12 14 15 14 15 14 15 7 7 7 17 20 17 20 17 20 8 10 8 10 2 14 2 14 1 1 20 21 20 21 12 21 12 21 173.4242 -79.7522 -21.0538 85.7698 -95.7047 11.1189 46.1277 150.6819 -128.3528 -23.7985 -46.0351 58.5192 19.1708 -156.542 -70.2824 -7.7828 97.3161 -114.2668 -9.1678 93.9036 -160.9975 -132.212 -26.6068 -24.6256 80.9796 20.7482 122.0911 128.1265 -130.5307 10.62 -93.1973 -9.4431 96.5354 97.6075 -156.414 110.0287 5.0535 4.6358 -100.3394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 378.0109148651 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= 2.83D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 93 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00062 0.00148 0.00205 0.00252 0.00361 0.00541 0.00648 0.00853 0.00904 0.00951 0.01168 0.01302 0.01441 0.01571 0.01712 0.01982 0.02049 0.02336 0.02675 0.03158 0.03651 0.03981 0.04611 0.04898 0.05059 0.05476 0.05755 0.05963 0.06307 0.06403 0.06743 0.07022 0.07485 0.07834 0.08663 0.08802 0.09321 0.10528 0.11223 0.14269 0.17425 0.41573 0.47865 0.49140 0.49679 0.50587 0.51028 0.52442 0.54389 0.54839 0.55259 0.56260 0.57542 0.61671 0.67326 1.05797 -8.42886619e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 1.85274 1.85381 3.46216 3.82937 3.49527 3.45358 1.82393 1.85948 1.82307 3.43605 3.40304 1.84978 1.82382 1.85811 3.41864 1.82459 1.85285 1.83988 1.84096 3.39993 1.85894 1.82433 1.83714 1.77217 1.51277 2.53555 1.49647 1.29343 1.85982 1.78547 2.20971 1.70156 1.96092 1.83552 2.90640 1.93090 1.67462 1.83353 1.80283 1.65722 1.82627 1.79227 1.96096 1.64271 1.67894 1.89554 1.83556 2.94108 3.01528 2.89978 2.99807 2.92643 2.97270 2.96356 3.21525 2.99973 3.28874 3.18132 3.13463 2.85899 3.00340 -2.66847 -0.79421 -0.42879 1.44547 -1.18076 0.69349 0.42197 2.25942 -2.28084 -0.44339 -1.00863 0.82882 0.28560 -2.15804 -1.16525 -0.84995 1.10745 -2.70177 -0.74437 0.97134 2.92874 -2.88897 -1.00294 -0.50983 1.37620 0.56208 2.35908 2.66989 -1.81630 0.19569 -1.82301 -0.56396 1.30739 1.38673 -3.02511 2.25480 0.34912 0.43068 -1.47501 0.00001 -0.00000 0.00003 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00009 0.00041 0.00010 -0.00005 0.00000 -0.00000 -0.00000 -0.00017 0.00020 0.00000 0.00000 0.00000 -0.00010 0.00001 0.00001 -0.00000 0.00001 0.00004 -0.00000 -0.00001 0.00002 0.00030 -0.00030 -0.00066 -0.00032 -0.00014 -0.00006 0.00005 0.00000 -0.00008 -0.00001 0.00004 0.00011 -0.00026 0.00004 0.00001 0.00019 0.00003 -0.00001 0.00004 0.00016 -0.00017 -0.00002 -0.00045 -0.00002 -0.00025 0.00018 0.00007 -0.00012 0.00014 0.00015 -0.00009 -0.00019 0.00010 0.00003 -0.00015 -0.00004 0.00019 -0.00005 0.00036 0.00036 0.00031 0.00032 0.00000 0.00001 -0.00035 -0.00034 0.00035 0.00035 0.00014 0.00015 -0.00021 0.00034 0.00023 -0.00021 -0.00005 -0.00030 -0.00015 0.00021 0.00037 0.00041 0.00043 0.00041 0.00043 -0.00028 -0.00004 -0.00031 -0.00007 -0.00025 -0.00022 -0.00027 -0.00038 -0.00054 -0.00065 0.00035 0.00086 0.00037 0.00088 -0.00002 -0.00001 0.00083 -0.00036 0.00041 0.00004 0.00000 -0.00001 0.00000 0.00033 0.00017 -0.00004 -0.00000 -0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00003 -0.00011 0.00002 0.00001 0.00001 -0.00006 -0.00003 0.00016 0.00011 0.00010 -0.00005 -0.00013 -0.00025 0.00003 -0.00006 -0.00007 -0.00016 0.00013 0.00026 -0.00001 0.00007 -0.00001 0.00004 -0.00008 -0.00001 0.00000 0.00004 -0.00017 0.00002 -0.00008 -0.00010 0.00018 -0.00029 0.00013 0.00022 0.00012 0.00018 0.00012 0.00002 0.00031 0.00022 0.00008 0.00002 0.00000 0.00011 0.00013 0.00024 -0.00004 0.00007 -0.00011 -0.00008 -0.00026 -0.00023 -0.00017 -0.00014 0.00002 -0.00019 0.00001 0.00013 0.00012 0.00014 0.00013 0.00004 0.00003 0.00036 0.00031 -0.00008 -0.00013 0.00007 0.00016 -0.00038 -0.00028 0.00022 0.00029 0.00002 -0.00001 0.00016 0.00013 0.00005 0.00019 0.00012 0.00026 -0.00002 0.00000 0.00074 0.00005 0.00051 -0.00001 0.00001 -0.00001 0.00000 0.00016 0.00037 -0.00003 0.00000 0.00000 -0.00007 0.00001 -0.00001 -0.00002 0.00003 -0.00007 0.00002 -0.00000 0.00002 0.00025 -0.00033 -0.00050 -0.00021 -0.00004 -0.00011 -0.00008 -0.00025 -0.00005 -0.00008 -0.00003 -0.00004 -0.00012 0.00029 -0.00001 0.00026 0.00002 0.00003 -0.00003 0.00015 -0.00016 0.00002 -0.00062 0.00001 -0.00033 0.00007 0.00025 -0.00041 0.00027 0.00037 0.00003 -0.00001 0.00022 0.00005 0.00017 0.00018 0.00028 -0.00003 0.00036 0.00048 0.00044 0.00056 -0.00004 0.00008 -0.00046 -0.00042 0.00009 0.00012 -0.00003 0.00001 -0.00019 0.00015 0.00024 -0.00007 0.00007 -0.00016 -0.00001 0.00026 0.00040 0.00076 0.00074 0.00032 0.00030 -0.00021 0.00012 -0.00069 -0.00035 -0.00004 0.00007 -0.00025 -0.00040 -0.00037 -0.00052 0.00040 0.00105 0.00048 0.00114 1.85272 1.85381 3.46290 3.82941 3.49578 3.45357 1.82394 1.85947 1.82307 3.43621 3.40340 1.84974 1.82382 1.85811 3.41857 1.82459 1.85284 1.83986 1.84100 3.39986 1.85896 1.82433 1.83717 1.77241 1.51244 2.53505 1.49626 1.29338 1.85971 1.78539 2.20946 1.70151 1.96085 1.83549 2.90636 1.93078 1.67491 1.83353 1.80309 1.65724 1.82629 1.79223 1.96111 1.64255 1.67895 1.89492 1.83557 2.94075 3.01535 2.90004 2.99766 2.92670 2.97308 2.96359 3.21524 2.99996 3.28879 3.18148 3.13481 2.85927 3.00336 -2.66811 -0.79373 -0.42835 1.44603 -1.18080 0.69357 0.42151 2.25900 -2.28075 -0.44327 -1.00866 0.82883 0.28541 -2.15790 -1.16500 -0.85002 1.10753 -2.70193 -0.74438 0.97159 2.92914 -2.88821 -1.00219 -0.50951 1.37650 0.56187 2.35920 2.66920 -1.81665 0.19565 -1.82294 -0.56421 1.30699 1.38636 -3.02563 2.25520 0.35017 0.43116 -1.47387 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.001588 0.000479 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.177269e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 3 4 5 5 5 6 7 7 11 12 13 13 16 16 16 19 19 2 3 8 18 13 11 11 6 9 15 7 8 10 12 19 14 15 17 18 20 20 21 0.9804 0.981 1.8321 2.0264 1.8496 1.8276 0.9652 0.984 0.9647 1.8183 1.8008 0.9789 0.9651 0.9833 1.8091 0.9655 0.9805 0.9736 0.9742 1.7992 0.9837 0.9654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 8 6 6 9 6 6 8 1 3 3 4 2 2 14 17 17 18 12 12 20 1 1 1 1 1 1 5 5 5 7 7 7 8 11 11 11 13 13 13 16 16 16 19 19 19 3 8 18 8 18 18 9 15 15 8 10 10 7 4 12 12 14 15 15 18 20 20 20 21 21 105.2606 101.5376 86.6754 145.2765 85.7415 74.108 106.5601 102.3 126.6071 97.4922 112.3525 105.1676 166.5246 110.6326 95.9484 105.0538 103.2943 94.9515 104.6373 102.6892 112.3548 94.1205 96.1959 108.6065 105.1699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 5 11 5 1 16 1 1 5 11 5 1 2 3 6 12 15 18 20 2 3 6 12 15 18 13 11 7 19 13 16 19 13 11 7 19 13 16 6 16 2 2 1 5 3 6 16 2 2 1 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 168.5116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.7627 166.1454 171.7768 167.672 170.3233 169.7994 184.2202 171.8721 188.4307 182.276 179.6013 163.8083 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 2 2 8 8 18 18 3 3 8 8 18 18 2 3 18 2 2 3 3 8 8 9 9 15 15 6 6 9 9 6 10 3 3 4 4 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 11 11 11 11 16 16 16 11 11 11 11 11 11 13 13 13 13 13 13 8 8 8 16 16 16 16 16 16 7 7 7 7 13 13 13 13 8 8 19 19 19 19 19 19 19 4 12 4 12 4 12 14 15 14 15 14 15 7 7 7 17 20 17 20 17 20 8 10 8 10 2 14 2 14 1 1 20 21 20 21 12 21 12 -152.8919 -45.5049 -24.5676 82.8195 -67.6528 39.7343 24.1773 129.4553 -130.6825 -25.4045 -57.7902 47.4878 16.3637 -123.6467 -66.7638 -48.6985 63.4524 -154.7998 -42.649 55.6536 167.8045 -165.5258 -57.464 -29.2113 78.8505 32.2049 135.1653 152.9734 -104.0661 11.2123 -104.4506 -32.3124 74.9078 79.4538 -173.326 129.1907 20.003 24.6761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0177775820 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:-.2573,.6108,-1.0537;.0968,-.2986,-1.1462;.514,1.2185,-1.1123;1.5867,3.151,-1.0178;-1.8199,-2.4347,.4755;-2.2785,-1.6336,.144;-2.9159,-.1277,-.5882;-2.0561,.2829,-.7899;-2.2889,-3.1699,.0699;-3.2322,-.4477,-1.4387;1.928,2.2516,-1.0026;2.148,2.0883,-.058;.4913,-2.0441,-.9616;1.1961,-2.0017,-.3078;-.3119,-2.2583,-.4379;-.0268,.365,1.7242;.2063,-.5651,1.8078;-.196,.4796,.7664;2.3712,1.6803,1.6357;1.5197,1.2038,1.7541;3.0337,.9825,1.6215; 0.000000 0.980254 0.000000 0.983744 1.573790 0.000000 3.139194 3.759789 2.212266 0.000000 3.749046 3.296502 4.616760 6.710830 0.000000 3.249236 3.014877 4.184703 6.259643 0.980756 0.000000 2.798277 3.068735 3.721791 5.586473 2.766756 1.791735 0.000000 1.847415 2.258373 2.754131 4.642066 3.007025 2.143530 0.973902 0.000000 4.436581 3.926173 5.339660 7.493802 0.961775 1.538052 3.175056 3.565783 0.000000 3.180972 3.345161 4.113052 6.029109 3.099525 2.195697 0.962145 1.528998 3.252067 0.000000 2.733180 3.142785 1.754551 0.962092 6.180006 5.839895 5.412590 4.449067 6.951561 5.839841 0.000000 2.993302 3.329936 2.130204 1.538086 6.040334 5.786822 5.552922 4.633547 6.881126 6.106052 0.983524 0.000000 2.759967 1.799058 3.266184 5.309641 2.749501 3.010488 3.926994 3.454543 3.171888 4.079310 4.529745 4.542828 0.000000 3.081280 2.193687 3.388604 5.216096 3.146029 3.523191 4.527645 4.003636 3.694913 4.827425 4.371410 4.206723 0.962271 0.000000 2.934983 2.123541 3.636686 5.762116 1.771904 2.143977 3.367968 3.102270 2.235468 3.578877 5.067060 5.008780 0.982494 1.535180 0.000000 2.798278 2.948688 3.011082 4.228932 3.551381 3.400222 3.733229 3.231935 4.510961 4.575896 3.849092 3.297795 3.644926 3.350512 3.411374 0.000000 3.128262 2.968036 3.435541 4.868166 3.061964 3.175551 3.959859 3.547612 4.003870 4.730409 4.335435 3.780414 3.152490 2.742171 2.859815 0.962484 0.000000 1.825883 2.085532 2.140010 3.673946 3.348837 3.031504 3.098670 2.433255 4.264265 3.865329 3.283352 2.960009 3.134897 3.041252 2.993338 0.979347 1.528993 0.000000 3.909795 4.102232 3.348764 3.133660 5.987036 5.901492 6.014083 5.238149 6.905981 6.736411 2.735621 1.756428 4.914397 4.326163 5.197273 2.736506 3.123832 2.964495 0.000000 3.375426 3.562830 3.037745 3.388150 5.101590 5.006989 5.189829 4.484043 6.039117 5.958367 2.977217 2.112036 4.356789 3.825170 4.488419 1.759599 2.203851 2.108017 0.982940 0.000000 4.257447 4.234012 3.725333 3.709725 6.045459 6.102999 6.443086 5.675434 6.926713 7.118406 3.117544 2.197243 4.721920 4.000608 5.092827 3.123830 3.228590 3.378616 0.962211 1.535787 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:-.076,1.2228,.2496;.267,.6703,.9831;-1.0409,1.3302,.4081;-3.1169,1.9421,-.05;2.8845,-1.0608,-.0265;2.7447,-.2092,-.4924;2.3285,1.3959,-1.1712;1.4451,1.4729,-.7686;3.7672,-.9916,.3491;2.883,1.977,-.6415;-2.7847,1.3179,.6023;-2.9632,.434,.2097;1.0914,-.5652,1.9982;.4544,-1.2854,1.959;1.7628,-.7989,1.32;-.4442,-1.1022,-1.2636;-.0201,-1.7573,-.7003;-.27,-.2527,-.8084;-3.0805,-1.1541,-.5316;-2.1494,-1.2068,-.8421;-3.1157,-1.758,.2167; 1.6683803 0.7014366 0.6664279 -19.12760 -19.12529 -19.12427 -19.12354 -19.12261 -19.12247 -19.11430 -1.02903 -1.02381 -1.01463 -1.01329 -1.00959 -1.00326 -0.99182 -0.54373 -0.53620 -0.53192 -0.52925 -0.52889 -0.52619 -0.52217 -0.43149 -0.41957 -0.41377 -0.40377 -0.40012 -0.39158 -0.38041 -0.32844 -0.32576 -0.32546 -0.32355 -0.32161 -0.31984 -0.31504 0.00412 0.03679 0.05210 0.06629 0.07716 0.08019 0.11184 0.11408 0.12225 0.12896 0.13607 0.14494 0.15678 0.15971 0.16497 0.17401 0.18202 0.18375 0.18548 0.18951 0.20679 0.21212 0.21780 0.22540 0.23758 0.24939 0.25183 0.25282 0.26409 0.27587 0.27991 0.28259 0.29212 0.29775 0.32042 0.34380 0.36946 0.37590 0.39517 0.44063 0.45963 0.48803 0.50156 0.51278 0.52509 0.53033 0.54772 0.56273 0.56818 0.57810 0.59348 0.60542 0.62638 0.63249 0.66557 0.68516 0.92263 0.93178 0.95266 0.96221 0.96675 0.97168 0.98403 0.99501 1.00003 1.02042 1.03062 1.04595 1.05272 1.06950 1.07752 1.09143 1.09865 1.10804 1.11763 1.13080 1.15249 1.21442 1.22715 1.24680 1.25827 1.28856 1.29046 1.30272 1.31566 1.32696 1.33913 1.35093 1.37246 1.39117 1.40245 1.43737 1.44456 1.45508 1.46941 1.49283 1.50738 1.54844 1.56578 1.59034 1.60146 1.61726 1.63390 1.63861 1.68133 1.69763 1.70210 1.73768 1.75366 1.77162 1.79028 1.84833 2.01890 2.02315 2.03237 2.04272 2.05439 2.07470 2.26434 2.28396 2.29880 2.33951 2.35629 2.37467 2.41644 2.46050 2.60171 2.61259 2.62416 2.63704 2.64368 2.67072 2.71523 2.72883 2.74528 2.76440 2.77446 2.78405 2.81346 2.84125 3.06822 3.08256 3.08718 3.09925 3.10632 3.11481 3.12096 3.12999 3.13731 3.14146 3.15596 3.17139 3.21862 3.22382 3.28992 3.30107 3.32537 3.33075 3.33687 3.35614 3.35842 3.67886 3.69913 3.71393 3.71809 3.73147 3.73894 3.81219 3.89315 3.89947 3.91169 3.92306 3.92877 3.94991 3.98446 5.00129 5.00438 5.01235 5.01614 5.03459 5.05245 5.08480 5.35022 5.37800 5.40194 5.42573 5.42699 5.44941 5.50132 5.64071 5.66579 5.67505 5.67768 5.68080 5.73067 5.74985 49.87372 49.89012 49.89881 49.90755 49.91603 49.93235 49.98074 1-A. 1.8752 -1.2150 2.8938 3.6561 -40.9866 -41.0058 -64.2673 3.4185 2.8906 -8.8460 7.7667 7.7474 -15.5141 3.4185 2.8906 -8.8460 87.7419 -2.7953 -0.4172 -8.9659 20.5852 20.3451 -10.5754 -4.8933 9.0150 21.2347 -1198.5139 -381.8451 -434.7806 -11.2329 40.3458 25.7967 -25.6548 -9.3805 -8.4153 -240.6213 -356.4220 -144.5214 -66.8849 11.4681 -7.7162 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:-.3119,.7144,-1.3776;.1522,-.1446,-1.2876;.3834,1.3968,-1.2624;1.5406,3.2821,-.4744;-1.4575,-2.0294,.8286;-2.0895,-1.498,.2933;-2.8598,-.199,-.6875;-2.0376,.2415,-.9842;-1.9415,-2.8057,1.1348;-3.2681,-.5403,-1.4927;1.8263,2.4368,-.8424;2.1133,1.9046,-.067;.775,-1.8227,-.8219;1.5223,-1.6292,-.242;.0334,-2.022,-.2122;-.3114,.4784,1.5788;-.6431,-.4364,1.6099;-.4419,.7218,.6446;2.4267,.7715,1.3079;1.4837,.5524,1.482;2.8138,-.0399,.9563; 0.000000 0.980428 0.000000 0.980991 1.558810 0.000000 3.292549 3.785703 2.348332 0.000000 3.702463 3.259164 4.415877 6.236917 0.000000 3.293422 3.058792 4.112816 6.051195 0.983993 0.000000 2.793337 3.071703 3.660019 5.614981 2.759598 1.800809 0.000000 1.832097 2.244183 2.696909 4.723225 2.963078 2.158882 0.978859 0.000000 4.621601 4.163357 5.367766 7.195622 0.964728 1.562074 3.310449 3.712839 0.000000 3.213540 3.449204 4.139911 6.226700 3.299111 2.344423 0.965123 1.544017 3.714281 0.000000 2.797306 3.108785 1.827557 0.965182 5.789902 5.666230 5.378799 4.446240 6.752056 5.936237 0.000000 3.002603 3.087894 2.163153 1.546406 5.387907 5.419517 5.435289 4.564750 6.330361 6.080260 0.983268 0.000000 2.815512 1.849618 3.273029 5.173656 2.784023 3.090975 3.983276 3.492614 3.489154 4.294347 4.387442 4.031641 0.000000 3.185280 2.274788 3.390367 4.916813 3.191495 3.653572 4.631087 4.089423 3.908695 5.069329 4.121308 3.587126 0.965529 0.000000 2.994215 2.166911 3.593552 5.520374 1.818279 2.244254 3.452554 3.163670 2.515733 3.838659 4.846957 4.445852 0.980486 1.540147 0.000000 2.965847 2.969791 3.065725 3.937829 2.857563 2.953060 3.477070 3.099200 3.693255 4.383428 3.777227 3.259137 3.498389 3.334569 3.094952 0.000000 3.218583 3.018841 3.558710 4.789642 1.952252 2.225389 3.201301 3.022158 2.743207 4.065402 4.513027 3.986286 3.137884 3.088849 2.508342 0.973620 0.000000 2.026413 2.199353 2.184826 3.426094 2.938420 2.786641 2.910105 2.330179 3.864247 3.761406 3.208968 2.904267 3.179000 3.189218 2.913504 0.974196 1.521083 0.000000 3.836049 3.570694 3.342546 3.203894 4.812742 5.155238 5.733380 5.046283 5.648758 6.480405 2.785277 1.809065 3.740925 2.997233 3.980291 2.767031 3.312754 2.944780 0.000000 3.380493 3.151158 3.074957 3.358890 3.967806 4.287751 4.913018 4.310250 4.809340 5.711613 3.011888 2.150473 3.384014 2.780804 3.406085 1.799165 2.348919 2.106641 0.983708 0.000000 3.973153 3.482891 3.590748 3.834554 4.713710 5.158314 5.909154 5.232702 5.504114 6.575565 3.216330 2.306335 3.239926 2.372649 3.609002 3.228502 3.540501 3.358195 0.965395 1.548125 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:-.0961,1.4508,.5983;.0261,.6417,1.1383;-1.0626,1.5139,.4427;-3.1306,1.7224,-.6502;2.3559,-1.2081,-.1929;2.5773,-.2545,-.2915;2.4787,1.5336,-.4818;1.5653,1.6472,-.1486;3.1908,-1.6899,-.2336;3.0381,2.0014,.1504;-2.8553,1.2893,.1672;-2.8051,.3327,-.055;.4844,-.9995,1.8576;-.2556,-1.5666,1.6063;1.1802,-1.1915,1.194;-.0653,-.5718,-1.5707;.7369,-1.0342,-1.2699;-.0679,.2322,-1.0205;-2.4471,-1.4001,-.4316;-1.5606,-1.2417,-.8276;-2.2744,-1.8659,.3962; 1.5932376 0.8532435 0.7498188 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= 2.92D-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 7.37760400e-01 -4.78004364e-01 1.13852231e+00 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 -0.002402238 0.000849902 0.000190711 0.000623076 -0.001086972 -0.000595328 0.000306926 0.000224455 -0.000539073 -0.000751937 0.003445302 -0.001004385 0.002426549 -0.000176198 0.001842404 -0.001263136 0.002225527 -0.000508115 -0.001122739 0.000044751 0.002831428 0.003561646 0.001721206 -0.000244285 -0.001859892 -0.003239028 -0.000838544 -0.002152651 -0.000643404 -0.002983634 0.000737958 -0.001209426 -0.001944205 0.000701970 -0.000006652 0.001723372 0.000233700 -0.000004489 -0.002616931 0.003142808 -0.000330699 0.001684865 -0.001865126 -0.000592127 0.001158299 -0.000478658 0.002381686 0.002283368 0.000044397 -0.003571398 0.000988512 -0.001592523 0.000239116 -0.002817495 0.000452130 0.002486728 0.000195516 -0.002062260 -0.000937506 0.000640870 0.003320000 -0.001820775 0.000552650 0.003571398 0.001728319 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.357753194427 -535.357759132501 -0.000005938075 -535.357759166524 -0.000000034023 -535.357759191231 -0.000000024707 -535.357759193159 -0.000000001928 -535.357759193171 -0.000000000012 -535.357759193196 -0.000000000025 -535.357759193 7 5.334980154550e+02 -2.041736022188e+03 5.845925519776e+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) PT21697.200S Mon Apr 24 20:18:26 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 -0.915377 0.419172 0.478772 0.314595 -0.752099 0.419340 -0.676597 0.388059 0.322605 0.303293 -0.746285 0.421493 -0.716947 0.307657 0.409443 -0.700789 0.312660 0.409852 -0.726181 0.418434 0.308901 0.00000 -19.12941 -19.12680 -19.12426 -19.12412 -19.12327 -19.12227 -19.11611 -1.02800 -1.01947 -1.01286 -1.01187 -1.00723 -1.00392 -0.99332 -0.54872 -0.53734 -0.53530 -0.53042 -0.52711 -0.52203 -0.51752 -0.43322 -0.42058 -0.41500 -0.40243 -0.39161 -0.38922 -0.37718 -0.33102 -0.32733 -0.32536 -0.32350 -0.32215 -0.31954 -0.31532 0.00422 0.03809 0.04957 0.06753 0.07726 0.08940 0.11264 0.12045 0.12220 0.12832 0.14072 0.14969 0.15756 0.16578 0.16977 0.17760 0.18091 0.18730 0.19419 0.20602 0.21035 0.21806 0.22012 0.22872 0.23421 0.23671 0.24773 0.25538 0.25957 0.26456 0.27177 0.27636 0.28099 0.29622 0.31597 0.35151 0.38049 0.39039 0.42363 0.42880 0.48826 0.49839 0.50449 0.51323 0.52553 0.54707 0.54907 0.55378 0.55520 0.58772 0.60012 0.60955 0.61263 0.63173 0.64194 0.69405 0.93015 0.94340 0.95131 0.96292 0.96729 0.97550 0.98664 0.99237 0.99878 1.03132 1.04195 1.04308 1.04920 1.05915 1.06085 1.07678 1.08283 1.09949 1.10598 1.12350 1.14044 1.21761 1.24097 1.25088 1.25290 1.26957 1.27889 1.29031 1.30906 1.33298 1.34341 1.34911 1.35981 1.39564 1.40583 1.42519 1.45632 1.47296 1.48445 1.50332 1.53054 1.55004 1.57003 1.59531 1.60735 1.61890 1.63530 1.64747 1.69905 1.71097 1.72817 1.74236 1.76316 1.78309 1.82516 1.84431 2.02212 2.02733 2.03682 2.05300 2.06482 2.13924 2.19334 2.26684 2.29574 2.31217 2.33193 2.36735 2.39339 2.41847 2.49287 2.55682 2.57746 2.58663 2.63330 2.65825 2.69123 2.71190 2.71755 2.73507 2.74548 2.77386 2.80981 2.82540 3.06777 3.07599 3.08859 3.09886 3.10276 3.12170 3.12431 3.13349 3.14206 3.14755 3.15018 3.17805 3.20190 3.21430 3.29390 3.30920 3.31488 3.32543 3.33352 3.35704 3.39226 3.67846 3.69899 3.70374 3.70464 3.71885 3.74116 3.80526 3.89002 3.89841 3.90408 3.91000 3.94677 3.96047 3.97073 4.98881 4.99700 5.00061 5.00885 5.03467 5.05777 5.05856 5.33266 5.36548 5.38800 5.41103 5.43952 5.44510 5.50362 5.63344 5.65131 5.65878 5.66675 5.68327 5.71388 5.74707 49.86711 49.87461 49.89672 49.90221 49.91524 49.92455 49.97089 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 -0.825447 0.382951 0.431592 0.314740 -0.770415 0.402316 -0.700876 0.386818 0.358878 0.315181 -0.736714 0.412890 -0.655500 0.289699 0.388602 -0.704657 0.358545 0.351743 -0.712467 0.402617 0.309504 -0.00000 1.39678636e+00 -8.84518380e-01 4.17595262e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5503 -2.2482 1.0614 4.3342 -40.3122 -43.7954 -61.4139 -3.0013 2.9533 -5.1930 8.1950 4.7117 -12.9068 -3.0013 2.9533 -5.1930 85.5282 -12.5990 -3.4044 12.8501 0.4641 2.9134 -9.7999 3.7576 3.9270 34.1146 -1007.1198 -471.5724 -398.5794 -64.1950 61.5840 -9.7868 -22.6915 -10.0744 5.6659 -209.1464 -252.3027 -146.3707 -27.1144 12.1397 -4.0899 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3577592 1.974E-9 1.454E-5 1.53233,6.5558742,-8.0882042,2.9576929,3.8852921,-4.0282756 C01 [X(H14O7)] -0.5849338 -1.5908743 0.1863919 0.000028424 -0.000000419 -0.000012162 -0.000008080 0.000004501 -0.000003658 -0.000011749 -0.000002209 -0.000010234 0.000020864 -0.000004107 -0.000009900 -0.000017603 0.000001001 0.000020813 -0.000004020 0.000007075 0.000014365 0.000000562 -0.000001890 0.000013674 -0.000041626 0.000015065 0.000026168 -0.000004100 0.000006098 0.000010020 -0.000006617 0.000010170 0.000012117 -0.000018255 -0.000025586 -0.000000472 0.000025545 0.000008127 -0.000024294 -0.000006220 -0.000015659 0.000010778 -0.000004904 -0.000004082 -0.000005693 0.000008379 -0.000002779 -0.000007259 0.000023280 -0.000007153 0.000031932 0.000006533 0.000014445 0.000003688 0.000003569 0.000005465 -0.000034149 -0.000002915 -0.000010127 -0.000005019 -0.000001514 0.000001570 -0.000000308 0.000010448 0.000000494 -0.000030407 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:-.3119,.7144,-1.3776;.1522,-.1446,-1.2876;.3834,1.3968,-1.2624;1.5406,3.2821,-.4744;-1.4575,-2.0294,.8286;-2.0895,-1.498,.2933;-2.8598,-.199,-.6875;-2.0376,.2415,-.9842;-1.9415,-2.8057,1.1348;-3.2681,-.5403,-1.4927;1.8263,2.4368,-.8424;2.1133,1.9046,-.067;.775,-1.8227,-.8219;1.5223,-1.6292,-.242;.0334,-2.022,-.2122;-.3114,.4784,1.5788;-.6431,-.4364,1.6099;-.4419,.7218,.6446;2.4267,.7715,1.3079;1.4837,.5524,1.482;2.8138,-.0399,.9563; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF120 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:-.3119,.7144,-1.3776;.1522,-.1446,-1.2876;.3834,1.3968,-1.2624;1.5406,3.2821,-.4744;-1.4575,-2.0294,.8286;-2.0895,-1.498,.2933;-2.8598,-.199,-.6875;-2.0376,.2415,-.9842;-1.9415,-2.8057,1.1348;-3.2681,-.5403,-1.4927;1.8263,2.4368,-.8424;2.1133,1.9046,-.067;.775,-1.8227,-.8219;1.5223,-1.6292,-.242;.0334,-2.022,-.2122;-.3114,.4784,1.5788;-.6431,-.4364,1.6099;-.4419,.7218,.6446;2.4267,.7715,1.3079;1.4837,.5524,1.482;2.8138,-.0399,.9563; Optimization 7H2O-solo/ CONF120 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/CONF120/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 3 4 5 5 5 6 7 7 11 12 13 13 16 16 16 19 19 2 3 8 18 13 11 11 6 9 15 7 8 10 12 19 14 15 17 18 20 20 21 0.9804 0.981 1.8321 2.0264 1.8496 1.8276 0.9652 0.984 0.9647 1.8183 1.8008 0.9789 0.9651 0.9833 1.8091 0.9655 0.9805 0.9736 0.9742 1.7992 0.9837 0.9654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 8 6 6 9 6 6 8 1 3 3 4 2 2 14 17 17 18 12 12 20 1 1 1 1 1 1 5 5 5 7 7 7 8 11 11 11 13 13 13 16 16 16 19 19 19 3 8 18 8 18 18 9 15 15 8 10 10 7 4 12 12 14 15 15 18 20 20 20 21 21 105.2606 101.5376 86.6754 145.2765 85.7415 74.108 106.5601 102.3 126.6071 97.4922 112.3525 105.1676 166.5246 110.6326 95.9484 105.0538 103.2943 94.9515 104.6373 102.6892 112.3548 94.1205 96.1959 108.6065 105.1699 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 5 11 5 1 16 1 1 5 11 5 1 16 2 3 6 12 15 18 20 2 3 6 12 15 18 20 13 11 7 19 13 16 19 13 11 7 19 13 16 19 6 16 2 2 1 5 3 6 16 2 2 1 5 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 168.5116 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.7627 166.1454 171.7768 167.672 170.3233 169.7994 184.2202 171.8721 188.4307 182.276 179.6013 163.8083 172.082 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 2 2 8 8 18 18 3 3 8 8 18 18 2 3 18 2 2 3 3 8 8 9 9 15 15 6 6 9 9 6 10 3 3 4 4 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 11 11 11 11 16 16 16 16 11 11 11 11 11 11 13 13 13 13 13 13 8 8 8 16 16 16 16 16 16 7 7 7 7 13 13 13 13 8 8 19 19 19 19 19 19 19 19 4 12 4 12 4 12 14 15 14 15 14 15 7 7 7 17 20 17 20 17 20 8 10 8 10 2 14 2 14 1 1 20 21 20 21 12 21 12 21 -152.8919 -45.5049 -24.5676 82.8195 -67.6528 39.7343 24.1773 129.4553 -130.6825 -25.4045 -57.7902 47.4878 16.3637 -123.6467 -66.7638 -48.6985 63.4524 -154.7998 -42.649 55.6536 167.8045 -165.5258 -57.464 -29.2113 78.8505 32.2049 135.1653 152.9734 -104.0661 11.2123 -104.4506 -32.3124 74.9078 79.4538 -173.326 129.1907 20.003 24.6761 -84.5116 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00044 0.00082 0.00118 0.00157 0.00218 0.00229 0.00360 0.00459 0.00529 0.00621 0.00642 0.00681 0.00738 0.00843 0.00951 0.00982 0.01027 0.01044 0.01159 0.01198 0.01252 0.01392 0.01409 0.01547 0.01683 0.01744 0.01870 0.01926 0.02010 0.02106 0.02264 0.02792 0.04364 0.04640 0.05039 0.05293 0.05479 0.06315 0.06654 0.07646 0.08882 0.29494 0.42982 0.43998 0.44543 0.45188 0.46139 0.46870 0.47294 0.48106 0.49289 0.52627 0.52689 0.52703 0.52856 0.53912 Angle between quadratic step and forces= 71.71 degrees. 1 2 3 0.00161767 0.00000465 0.00000000 0.00000891 0.00000105 0.00000105 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 1.85274 1.85381 3.46216 3.82937 3.49527 3.45358 1.82393 1.85948 1.82307 3.43605 3.40304 1.84978 1.82382 1.85811 3.41864 1.82459 1.85285 1.83988 1.84096 3.39993 1.85894 1.82433 1.83714 1.77217 1.51277 2.53555 1.49647 1.29343 1.85982 1.78547 2.20971 1.70156 1.96092 1.83552 2.90640 1.93090 1.67462 1.83353 1.80283 1.65722 1.82627 1.79227 1.96096 1.64271 1.67894 1.89554 1.83556 2.94108 3.01528 2.89978 2.99807 2.92643 2.97270 2.96356 3.21525 2.99973 3.28874 3.18132 3.13463 2.85899 3.00340 -2.66847 -0.79421 -0.42879 1.44547 -1.18076 0.69349 0.42197 2.25942 -2.28084 -0.44339 -1.00863 0.82882 0.28560 -2.15804 -1.16525 -0.84995 1.10745 -2.70177 -0.74437 0.97134 2.92874 -2.88897 -1.00294 -0.50983 1.37620 0.56208 2.35908 2.66989 -1.81630 0.19569 -1.82301 -0.56396 1.30739 1.38673 -3.02511 2.25480 0.34912 0.43068 -1.47501 0.00001 -0.00000 0.00003 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00002 0.00299 -0.00162 0.00149 -0.00026 -0.00002 -0.00003 0.00000 0.00101 0.00026 -0.00014 0.00001 -0.00002 -0.00008 -0.00000 -0.00004 -0.00008 0.00011 -0.00040 0.00003 0.00001 0.00003 0.00050 -0.00025 -0.00029 0.00064 -0.00029 -0.00009 -0.00003 -0.00170 0.00038 0.00015 -0.00014 -0.00127 0.00416 0.00115 0.00012 -0.00038 -0.00015 -0.00000 0.00007 0.00074 0.00009 0.00045 -0.00306 0.00007 -0.00017 0.00001 0.00061 -0.00138 0.00038 0.00119 0.00010 0.00073 -0.00066 0.00003 -0.00053 0.00002 0.00062 0.00001 -0.00322 -0.00182 -0.00264 -0.00124 -0.00329 -0.00189 0.00094 0.00084 0.00099 0.00088 0.00049 0.00038 -0.00639 -0.00713 -0.00591 -0.00020 0.00056 -0.00014 0.00062 0.00034 0.00110 0.00151 0.00165 -0.00073 -0.00059 -0.00063 -0.00099 -0.00198 -0.00234 0.00648 0.00622 0.00152 0.00111 0.00621 0.00580 0.00055 0.00364 0.00029 0.00338 -0.00007 -0.00002 0.00299 -0.00162 0.00149 -0.00026 -0.00002 -0.00003 0.00000 0.00101 0.00027 -0.00014 0.00001 -0.00002 -0.00008 -0.00000 -0.00004 -0.00008 0.00011 -0.00040 0.00003 0.00001 0.00003 0.00050 -0.00025 -0.00029 0.00064 -0.00029 -0.00009 -0.00003 -0.00170 0.00038 0.00015 -0.00014 -0.00127 0.00416 0.00114 0.00011 -0.00038 -0.00015 -0.00000 0.00007 0.00074 0.00009 0.00045 -0.00306 0.00007 -0.00018 0.00001 0.00061 -0.00138 0.00039 0.00119 0.00010 0.00073 -0.00066 0.00003 -0.00052 0.00003 0.00062 0.00001 -0.00322 -0.00182 -0.00264 -0.00124 -0.00330 -0.00189 0.00094 0.00084 0.00099 0.00088 0.00049 0.00039 -0.00639 -0.00713 -0.00591 -0.00020 0.00056 -0.00014 0.00062 0.00033 0.00110 0.00151 0.00165 -0.00073 -0.00059 -0.00063 -0.00100 -0.00198 -0.00234 0.00648 0.00622 0.00152 0.00111 0.00621 0.00580 0.00055 0.00364 0.00029 0.00338 1.85267 1.85379 3.46515 3.82775 3.49676 3.45332 1.82391 1.85945 1.82307 3.43706 3.40330 1.84963 1.82383 1.85809 3.41856 1.82458 1.85281 1.83979 1.84108 3.39953 1.85896 1.82434 1.83717 1.77267 1.51252 2.53526 1.49711 1.29314 1.85974 1.78545 2.20801 1.70194 1.96107 1.83538 2.90513 1.93506 1.67576 1.83365 1.80245 1.65707 1.82626 1.79233 1.96170 1.64281 1.67939 1.89248 1.83563 2.94091 3.01528 2.90039 2.99669 2.92681 2.97389 2.96366 3.21598 2.99907 3.28876 3.18079 3.13466 2.85961 3.00341 -2.67169 -0.79603 -0.43143 1.44423 -1.18406 0.69160 0.42292 2.26026 -2.27985 -0.44251 -1.00814 0.82920 0.27921 -2.16517 -1.17115 -0.85015 1.10801 -2.70191 -0.74375 0.97167 2.92984 -2.88746 -1.00129 -0.51057 1.37561 0.56145 2.35809 2.66791 -1.81864 0.20217 -1.81678 -0.56244 1.30850 1.39294 -3.01931 2.25535 0.35276 0.43097 -1.47163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.009624 0.001619 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.399665e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 388.2989573850 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) -0.0190625770 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.980428 0.000000 0.980991 1.558810 0.000000 3.292549 3.785703 2.348332 0.000000 3.702463 3.259164 4.415877 6.236917 0.000000 3.293422 3.058792 4.112816 6.051195 0.983993 0.000000 2.793337 3.071703 3.660019 5.614981 2.759598 1.800809 0.000000 1.832097 2.244183 2.696909 4.723225 2.963078 2.158882 0.978859 0.000000 4.621601 4.163357 5.367766 7.195622 0.964728 1.562074 3.310449 3.712839 0.000000 3.213540 3.449204 4.139911 6.226700 3.299111 2.344423 0.965123 1.544017 3.714281 0.000000 2.797306 3.108785 1.827557 0.965182 5.789902 5.666230 5.378799 4.446240 6.752056 5.936237 0.000000 3.002603 3.087894 2.163153 1.546406 5.387907 5.419517 5.435289 4.564750 6.330361 6.080260 0.983268 0.000000 2.815512 1.849618 3.273029 5.173656 2.784023 3.090975 3.983276 3.492614 3.489154 4.294347 4.387442 4.031641 0.000000 3.185280 2.274788 3.390367 4.916813 3.191495 3.653572 4.631087 4.089423 3.908695 5.069329 4.121308 3.587126 0.965529 0.000000 2.994215 2.166911 3.593552 5.520374 1.818279 2.244254 3.452554 3.163670 2.515733 3.838659 4.846957 4.445852 0.980486 1.540147 0.000000 2.965847 2.969791 3.065725 3.937829 2.857563 2.953060 3.477070 3.099200 3.693255 4.383428 3.777227 3.259137 3.498389 3.334569 3.094952 0.000000 3.218583 3.018841 3.558710 4.789642 1.952252 2.225389 3.201301 3.022158 2.743207 4.065402 4.513027 3.986286 3.137884 3.088849 2.508342 0.973620 0.000000 2.026413 2.199353 2.184826 3.426094 2.938420 2.786641 2.910105 2.330179 3.864247 3.761406 3.208968 2.904267 3.179000 3.189218 2.913504 0.974196 1.521083 0.000000 3.836049 3.570694 3.342546 3.203894 4.812742 5.155238 5.733380 5.046283 5.648758 6.480405 2.785277 1.809065 3.740925 2.997233 3.980291 2.767031 3.312754 2.944780 0.000000 3.380493 3.151158 3.074957 3.358890 3.967806 4.287751 4.913018 4.310250 4.809340 5.711613 3.011888 2.150473 3.384014 2.780804 3.406085 1.799165 2.348919 2.106641 0.983708 0.000000 3.973153 3.482891 3.590748 3.834554 4.713710 5.158314 5.909154 5.232702 5.504114 6.575565 3.216330 2.306335 3.239926 2.372649 3.609002 3.228502 3.540501 3.358195 0.965395 1.548125 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:-.0961,1.4508,.5983;.0261,.6417,1.1383;-1.0626,1.5139,.4427;-3.1306,1.7224,-.6502;2.3559,-1.2081,-.1929;2.5773,-.2545,-.2915;2.4787,1.5336,-.4818;1.5653,1.6472,-.1486;3.1908,-1.6899,-.2336;3.0381,2.0014,.1504;-2.8553,1.2893,.1672;-2.8051,.3327,-.055;.4844,-.9995,1.8576;-.2556,-1.5666,1.6063;1.1802,-1.1915,1.194;-.0653,-.5718,-1.5707;.7369,-1.0342,-1.2699;-.0679,.2322,-1.0205;-2.4471,-1.4001,-.4316;-1.5606,-1.2417,-.8276;-2.2744,-1.8659,.3962; 1.5932376 0.8532435 0.7498188 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= 2.92D-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 -535.357759193198 -535.357759193 1 5.334980216021e+02 -2.041736023560e+03 5.845925472028e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068049. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.02D+01 1.31D+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= 1.33D+00 1.52D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.19D-02 1.21D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.28D-05 5.04D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.34D-08 1.87D-05. 33 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.03D-11 5.93D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.94D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 351 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.874 -0.757 76.172 -1.080 -0.988 71.497 73.761 -0.958 70.949 -0.463 -0.967 66.513 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1811.700S Mon Apr 24 20:22:13 2023 -19.12941 -19.12680 -19.12426 -19.12412 -19.12327 -19.12227 -19.11611 -1.02800 -1.01947 -1.01286 -1.01187 -1.00723 -1.00392 -0.99332 -0.54872 -0.53734 -0.53530 -0.53042 -0.52711 -0.52203 -0.51752 -0.43322 -0.42058 -0.41500 -0.40243 -0.39161 -0.38922 -0.37718 -0.33102 -0.32733 -0.32536 -0.32350 -0.32215 -0.31954 -0.31532 0.00422 0.03809 0.04957 0.06753 0.07726 0.08940 0.11264 0.12045 0.12220 0.12832 0.14072 0.14969 0.15756 0.16578 0.16977 0.17760 0.18091 0.18730 0.19419 0.20602 0.21035 0.21806 0.22012 0.22872 0.23421 0.23671 0.24773 0.25538 0.25957 0.26456 0.27177 0.27636 0.28099 0.29622 0.31597 0.35151 0.38049 0.39039 0.42363 0.42880 0.48826 0.49839 0.50449 0.51323 0.52553 0.54707 0.54907 0.55378 0.55520 0.58772 0.60012 0.60955 0.61263 0.63173 0.64194 0.69405 0.93015 0.94340 0.95131 0.96292 0.96729 0.97550 0.98664 0.99237 0.99878 1.03132 1.04195 1.04308 1.04920 1.05915 1.06085 1.07678 1.08283 1.09949 1.10598 1.12350 1.14044 1.21761 1.24097 1.25088 1.25290 1.26957 1.27889 1.29031 1.30906 1.33298 1.34341 1.34911 1.35981 1.39564 1.40583 1.42519 1.45632 1.47296 1.48445 1.50332 1.53054 1.55004 1.57003 1.59531 1.60735 1.61890 1.63530 1.64747 1.69905 1.71097 1.72817 1.74236 1.76316 1.78309 1.82516 1.84431 2.02212 2.02733 2.03682 2.05300 2.06482 2.13924 2.19334 2.26684 2.29574 2.31217 2.33193 2.36735 2.39339 2.41847 2.49287 2.55682 2.57746 2.58663 2.63330 2.65825 2.69123 2.71190 2.71755 2.73507 2.74548 2.77386 2.80981 2.82540 3.06777 3.07599 3.08859 3.09886 3.10276 3.12170 3.12431 3.13349 3.14206 3.14755 3.15018 3.17805 3.20190 3.21430 3.29390 3.30920 3.31489 3.32543 3.33352 3.35704 3.39226 3.67846 3.69899 3.70374 3.70464 3.71885 3.74116 3.80526 3.89002 3.89841 3.90408 3.91000 3.94677 3.96047 3.97073 4.98881 4.99700 5.00061 5.00885 5.03467 5.05777 5.05856 5.33266 5.36548 5.38800 5.41103 5.43952 5.44510 5.50362 5.63344 5.65131 5.65878 5.66675 5.68327 5.71387 5.74707 49.86711 49.87461 49.89672 49.90221 49.91524 49.92455 49.97089 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 -0.825447 0.382951 0.431592 0.314740 -0.770415 0.402316 -0.700876 0.386818 0.358879 0.315181 -0.736714 0.412890 -0.655500 0.289699 0.388603 -0.704657 0.358545 0.351743 -0.712467 0.402617 0.309504 -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 -0.010903 -0.009221 0.001122 -0.009084 0.022801 0.005631 -0.000347 -0.00000 1.39678646e+00 -8.84518499e-01 4.17595224e-01 7.88741071e+01 -7.57030455e-01 7.61715432e+01 -1.07993774e+00 -9.87685254e-01 7.14974767e+01 -0.0007 -0.0007 0.0008 8.0427 21.8328 27.6469 34.3789 56.5008 62.8233 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 34.2840 56.2788 62.5759 86.1421 96.6598 118.1926 118.4404 132.2141 169.8965 187.5070 194.8925 207.1133 209.0309 215.3167 225.0142 233.6709 247.7702 259.6012 271.5721 352.4262 373.6195 405.2222 427.5524 457.9371 469.7700 493.7663 547.9510 576.8323 603.4343 655.7592 682.1473 725.0293 728.6339 749.1799 823.7936 886.6087 1605.0628 1615.5020 1618.3746 1626.6768 1630.5621 1651.6970 1668.9212 3391.3055 3403.8239 3438.5754 3458.1050 3483.2316 3515.7924 3537.2235 3632.5949 3670.2025 3827.6506 3830.3508 3831.3385 3836.2915 3843.7019 4.6582 5.1717 5.8933 6.2366 7.4867 4.1077 4.6887 3.1880 4.4932 2.3253 3.5412 5.8989 3.6635 1.4174 3.9541 4.0032 3.5763 1.2330 1.3094 1.0567 1.0477 1.0486 1.0380 1.0737 1.0739 1.0535 1.0318 1.0584 1.0589 1.0341 1.0496 1.0344 1.0464 1.0340 1.0384 1.0342 1.0749 1.0750 1.0726 1.0698 1.0709 1.0722 1.0724 1.0639 1.0646 1.0603 1.0567 1.0710 1.0761 1.0604 1.0476 1.0807 1.0669 1.0671 1.0682 1.0676 1.0660 0.0032 0.0097 0.0136 0.0273 0.0412 0.0338 0.0388 0.0328 0.0764 0.0482 0.0792 0.1491 0.0943 0.0387 0.1180 0.1288 0.1294 0.0490 0.0569 0.0773 0.0862 0.1015 0.1118 0.1327 0.1396 0.1513 0.1825 0.2075 0.2272 0.2620 0.2878 0.3204 0.3273 0.3419 0.4152 0.4790 1.6315 1.6530 1.6552 1.6679 1.6776 1.7233 1.7598 7.2091 7.2672 7.3861 7.4449 7.6557 7.8371 7.8173 8.1451 8.5770 9.2092 9.2239 9.2384 9.2571 9.2795 7.7224 7.5827 10.3848 7.2538 3.8656 13.4775 37.4257 31.2867 16.7849 133.8957 62.8735 65.2508 107.1517 101.3660 43.9960 26.3462 4.5324 156.9699 237.0968 177.1410 132.5659 130.6879 17.8073 91.9889 94.2728 18.3436 59.6267 196.2142 405.7731 145.8343 748.6682 48.0689 668.0494 183.4730 78.6831 79.4223 99.6987 210.9763 140.3227 131.7126 69.3926 112.4945 118.1060 403.4166 738.9213 2071.8323 48.9185 1919.2899 876.6565 262.2238 333.8057 719.6272 179.7683 44.5843 130.7490 140.6900 153.0529 -0.00 0.06 -0.19 0.03 0.12 -0.11 -0.02 0.06 -0.07 -0.46 -0.05 0.47 -0.04 -0.06 0.08 0.00 -0.07 0.06 0.12 -0.08 0.01 0.10 0.00 -0.09 -0.06 -0.10 0.16 0.09 -0.10 0.05 -0.07 -0.13 0.29 -0.01 -0.09 0.14 -0.07 0.16 0.01 -0.11 0.20 0.02 -0.07 0.08 0.04 0.05 0.06 -0.09 0.02 0.03 -0.05 0.04 0.05 -0.07 0.04 -0.00 -0.13 0.04 0.04 -0.13 0.05 -0.17 -0.22 -0.07 0.04 -0.07 -0.04 0.06 -0.06 -0.07 0.02 -0.07 0.02 -0.12 -0.21 -0.09 -0.09 -0.19 -0.03 -0.09 -0.05 0.11 -0.07 0.28 0.06 -0.04 0.13 -0.13 -0.14 -0.27 0.03 -0.26 0.49 -0.08 -0.02 -0.13 -0.03 -0.05 -0.02 0.14 0.14 0.00 0.13 0.06 0.22 0.05 0.05 -0.06 -0.08 0.08 -0.07 -0.06 0.08 -0.10 -0.06 0.08 -0.06 0.07 -0.07 0.16 0.03 -0.01 0.09 0.17 0.04 0.20 0.09 0.18 0.25 0.11 0.14 0.18 0.10 0.06 0.11 0.23 -0.15 -0.11 -0.18 -0.06 -0.01 -0.11 -0.07 -0.05 -0.06 -0.09 -0.13 0.00 -0.01 0.01 -0.23 -0.13 -0.18 0.07 -0.05 -0.28 0.16 -0.14 -0.08 0.13 -0.15 -0.05 -0.03 0.09 0.11 -0.10 0.18 0.13 -0.08 0.03 0.08 -0.05 0.19 0.01 -0.06 0.16 -0.00 -0.05 0.15 0.05 0.06 -0.17 -0.12 0.05 -0.04 -0.09 0.09 -0.24 -0.16 -0.10 -0.20 -0.00 -0.10 -0.17 0.05 -0.11 -0.12 0.08 0.05 0.06 -0.10 -0.03 -0.08 0.11 -0.06 -0.08 0.04 -0.14 -0.10 -0.13 -0.09 -0.07 -0.02 -0.01 -0.05 0.21 -0.05 0.01 -0.29 -0.15 0.08 -0.03 -0.05 0.08 -0.02 0.14 -0.05 0.19 0.17 -0.14 0.28 0.11 -0.02 0.15 0.08 0.22 -0.19 0.04 0.14 -0.21 0.04 0.12 -0.03 0.18 0.13 0.04 0.13 0.16 -0.05 0.28 0.17 0.04 -0.15 0.21 0.19 -0.08 0.14 0.07 -0.14 0.09 0.09 -0.21 0.04 0.02 0.27 -0.20 -0.05 0.18 -0.17 -0.04 -0.14 -0.22 -0.02 -0.09 -0.10 0.06 0.33 -0.12 0.05 -0.04 -0.10 -0.19 -0.20 0.01 0.00 -0.11 0.03 -0.06 0.09 0.13 -0.19 0.10 0.11 -0.19 0.13 0.06 -0.13 0.11 -0.01 0.16 0.10 -0.02 0.16 0.08 -0.01 0.14 0.00 0.07 -0.08 0.03 0.06 -0.01 -0.05 0.13 -0.04 0.02 0.04 -0.01 -0.05 -0.01 -0.08 0.02 0.09 -0.02 0.05 -0.18 -0.14 0.07 -0.01 0.10 0.06 -0.01 0.09 0.08 -0.03 -0.04 0.10 0.02 -0.02 0.12 0.04 0.57 0.11 0.03 -0.12 -0.02 -0.02 -0.04 0.03 -0.06 0.13 -0.18 -0.08 -0.21 -0.08 -0.22 -0.18 -0.11 -0.03 -0.16 -0.05 0.18 -0.04 -0.06 0.14 -0.13 -0.00 0.15 0.02 0.07 -0.07 0.22 0.05 -0.03 0.21 0.05 -0.24 0.12 0.00 0.09 0.06 -0.08 -0.00 -0.07 0.03 0.10 -0.09 -0.16 -0.05 0.08 -0.12 0.00 -0.06 -0.09 0.00 -0.02 -0.15 -0.01 0.04 -0.15 -0.03 0.06 -0.19 -0.07 -0.53 -0.14 0.01 0.02 0.05 0.02 0.05 0.14 0.02 0.09 -0.18 -0.01 -0.06 -0.12 -0.11 0.02 -0.15 -0.06 -0.01 0.19 -0.17 -0.11 0.21 -0.04 0.05 0.08 -0.07 -0.27 0.22 0.09 0.13 0.25 -0.04 0.13 0.10 -0.11 0.03 -0.03 -0.01 -0.02 -0.03 0.02 0.02 -0.03 0.02 0.05 -0.06 -0.05 -0.10 -0.05 0.03 -0.05 0.05 -0.00 -0.08 0.18 0.02 -0.10 0.20 0.06 -0.08 -0.17 -0.13 -0.72 0.21 0.01 -0.12 -0.18 -0.01 -0.04 -0.07 -0.01 -0.02 -0.07 -0.09 0.05 -0.08 -0.05 -0.01 -0.05 -0.09 0.08 0.08 0.05 0.19 0.10 0.10 0.24 0.03 0.08 0.15 0.06 0.02 0.00 0.10 0.05 0.09 -0.03 -0.04 -0.01 0.06 0.12 0.21 0.05 0.02 0.06 0.09 0.04 0.06 -0.23 -0.03 -0.03 -0.10 0.07 0.03 -0.02 0.05 0.02 0.18 0.03 -0.05 0.18 0.03 -0.03 -0.08 0.04 0.64 0.19 -0.05 -0.00 -0.21 -0.02 -0.03 -0.10 -0.01 -0.04 0.09 -0.06 0.01 0.08 -0.05 0.01 0.04 0.05 -0.09 0.00 -0.16 -0.18 -0.02 -0.17 -0.13 0.04 -0.12 -0.27 -0.03 0.02 -0.00 -0.05 -0.03 -0.06 0.02 0.13 0.05 0.00 -0.12 0.01 0.00 -0.09 0.06 -0.00 -0.06 0.08 0.22 -0.01 -0.07 -0.12 -0.02 -0.10 -0.05 -0.03 -0.01 -0.00 0.05 -0.01 0.01 0.03 0.03 -0.07 -0.01 0.82 0.03 0.03 -0.03 -0.01 -0.01 0.01 0.05 -0.01 0.01 -0.01 0.09 -0.07 -0.02 0.05 0.03 -0.07 0.11 -0.16 0.01 -0.03 0.14 -0.01 -0.12 0.03 0.10 -0.07 0.21 0.10 0.05 -0.04 0.13 0.06 -0.00 0.06 -0.04 -0.08 0.07 -0.17 0.13 0.07 -0.22 0.07 0.07 -0.12 0.18 0.57 0.03 -0.20 0.09 -0.05 -0.01 0.08 -0.06 -0.04 0.05 0.07 -0.02 0.05 -0.04 0.04 0.06 -0.07 -0.44 0.03 0.06 0.00 -0.09 0.05 0.04 -0.06 0.04 0.11 -0.12 0.22 -0.03 -0.10 0.13 0.10 -0.07 0.02 0.09 0.05 -0.01 -0.11 0.05 -0.01 -0.11 0.00 -0.06 -0.03 -0.07 -0.07 0.02 -0.10 -0.08 -0.02 -0.03 -0.14 -0.03 0.02 -0.07 -0.00 -0.01 -0.12 -0.06 0.03 0.05 0.06 0.05 0.31 0.07 -0.13 0.26 0.12 -0.10 0.27 0.05 -0.02 -0.25 0.02 0.00 -0.10 0.04 -0.20 0.17 -0.24 0.07 -0.21 -0.08 -0.05 0.22 0.06 -0.09 0.25 -0.03 0.09 0.05 -0.17 0.20 -0.14 -0.08 0.14 0.09 -0.14 0.03 -0.01 0.05 0.06 0.10 0.16 -0.08 0.03 -0.01 0.05 -0.24 -0.07 0.04 -0.09 -0.02 0.12 0.03 0.07 -0.01 -0.05 0.02 0.10 -0.07 -0.02 -0.02 -0.15 0.07 0.52 -0.28 -0.22 -0.03 0.14 0.10 -0.05 0.14 0.02 0.02 -0.13 0.01 0.01 -0.06 -0.02 -0.08 0.10 -0.37 0.04 -0.16 0.02 0.02 -0.22 -0.02 0.10 -0.25 0.07 0.05 0.05 -0.09 0.04 0.10 -0.17 0.10 0.03 -0.03 -0.05 -0.02 -0.00 -0.04 0.04 0.07 -0.08 0.03 -0.07 -0.03 0.24 0.03 -0.03 0.12 -0.02 -0.06 0.04 -0.08 -0.04 0.09 -0.05 0.06 0.13 -0.02 -0.07 0.01 0.07 0.76 -0.04 -0.26 -0.00 -0.02 0.01 -0.02 -0.02 0.01 -0.01 0.01 0.01 -0.03 0.04 -0.06 0.01 -0.00 0.06 -0.04 -0.03 0.06 -0.04 0.05 0.05 0.02 0.02 0.21 0.03 -0.06 0.03 -0.05 0.10 -0.10 0.01 -0.04 0.00 -0.01 -0.03 -0.01 -0.01 -0.03 0.01 -0.02 -0.02 -0.03 0.02 -0.02 -0.02 0.01 0.00 -0.04 0.03 -0.39 -0.23 0.03 0.01 -0.01 0.08 -0.05 -0.11 0.02 -0.01 0.01 -0.04 0.05 0.03 -0.13 -0.19 0.22 0.01 -0.24 0.10 -0.02 0.20 -0.00 -0.04 0.09 -0.04 -0.27 -0.38 -0.46 -0.11 0.25 0.04 -0.01 -0.00 -0.00 -0.01 0.01 -0.06 0.14 0.00 -0.18 0.16 -0.06 -0.09 0.18 -0.12 -0.11 -0.03 -0.00 0.03 -0.07 -0.00 0.14 -0.03 0.06 -0.06 0.02 -0.01 -0.02 0.01 0.04 -0.01 0.06 0.19 0.09 -0.15 0.02 -0.02 -0.04 0.06 0.01 -0.18 -0.11 0.03 0.36 0.06 0.00 -0.11 0.00 -0.04 0.04 -0.02 0.05 0.04 -0.00 -0.01 0.05 0.05 -0.02 -0.16 -0.11 0.27 0.04 0.21 -0.18 0.10 -0.05 0.03 -0.05 -0.05 -0.03 0.04 -0.01 -0.03 0.01 0.01 -0.00 -0.02 0.03 -0.11 0.30 0.07 -0.03 0.28 0.09 0.06 0.11 -0.01 0.07 -0.21 -0.05 0.07 -0.20 -0.12 0.09 -0.21 0.32 0.28 0.28 0.01 -0.08 0.20 0.04 -0.01 0.30 0.11 -0.08 -0.15 -0.21 -0.13 -0.04 0.00 -0.03 -0.02 0.02 0.11 -0.14 -0.04 0.09 -0.11 0.02 0.16 -0.03 0.00 0.10 -0.09 0.44 -0.31 -0.15 -0.03 -0.04 -0.05 -0.06 0.12 0.04 -0.03 0.01 -0.08 0.18 -0.08 -0.00 -0.05 -0.03 0.10 0.06 0.03 0.09 0.04 0.03 0.11 0.05 0.04 -0.10 0.01 0.04 -0.10 0.01 0.04 -0.11 -0.30 -0.14 -0.05 -0.00 0.01 -0.04 -0.01 -0.01 -0.05 -0.01 0.00 0.04 0.02 0.01 0.01 0.01 -0.01 0.12 -0.01 0.12 0.04 -0.04 0.05 0.08 0.03 0.11 -0.05 -0.09 -0.05 0.06 0.76 -0.56 0.02 0.01 0.01 0.02 0.01 -0.00 -0.00 0.01 0.01 0.00 -0.02 0.04 -0.01 0.00 -0.00 -0.06 -0.03 -0.01 -0.03 0.01 -0.01 -0.06 0.01 -0.07 0.03 0.01 -0.01 0.03 0.01 -0.02 0.03 -0.00 -0.02 0.06 0.04 -0.04 0.07 0.04 -0.04 0.05 0.03 0.03 0.43 0.16 -0.02 0.02 -0.00 -0.02 -0.02 0.01 0.01 -0.03 -0.01 0.01 -0.03 0.02 -0.01 0.04 0.04 0.03 -0.03 0.02 -0.00 -0.05 -0.05 0.03 0.01 0.00 -0.17 -0.05 -0.02 0.01 0.03 -0.17 0.13 -0.04 -0.03 0.03 -0.03 0.00 0.00 -0.01 0.01 -0.02 -0.00 0.02 -0.03 0.03 -0.02 -0.03 0.07 -0.01 0.05 -0.00 0.72 0.39 -0.01 -0.02 0.01 0.14 0.07 0.11 -0.03 -0.12 0.09 -0.02 0.19 0.10 -0.00 0.00 0.00 0.01 -0.00 0.03 0.01 -0.01 0.00 -0.03 -0.02 -0.09 -0.01 -0.01 -0.01 -0.08 0.05 0.04 -0.01 -0.00 -0.01 -0.03 0.04 -0.19 0.01 -0.01 0.01 -0.27 0.57 -0.48 0.01 0.01 -0.00 -0.02 0.00 -0.02 0.07 0.06 -0.16 -0.03 -0.05 0.06 0.04 -0.01 0.01 0.14 -0.14 0.20 -0.26 0.06 0.11 -0.01 0.00 -0.02 -0.01 0.03 0.02 -0.02 0.02 -0.00 0.01 0.01 0.01 -0.01 -0.02 0.02 -0.27 0.04 -0.03 -0.02 0.02 0.01 0.17 0.31 0.44 0.13 0.24 -0.12 0.50 -0.21 -0.28 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.03 0.07 -0.06 0.02 -0.04 0.02 -0.00 -0.01 -0.00 -0.02 -0.17 -0.21 0.21 -0.08 0.11 -0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 0.02 0.02 -0.01 0.01 0.00 0.09 0.02 0.01 -0.02 -0.06 0.05 -0.02 0.07 0.04 0.01 0.01 0.02 -0.12 0.05 0.13 0.01 -0.01 -0.00 -0.03 0.04 -0.15 0.08 0.14 -0.07 -0.09 0.05 0.04 -0.00 -0.00 -0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.03 -0.27 0.11 0.60 -0.34 -0.37 -0.31 -0.00 -0.00 0.01 0.07 -0.00 -0.18 0.03 -0.07 0.12 0.00 0.01 -0.00 0.02 -0.05 0.03 -0.06 -0.07 -0.03 0.00 0.01 0.00 -0.02 0.10 0.14 0.00 0.04 0.03 -0.04 -0.09 -0.04 -0.02 -0.01 0.01 -0.15 0.02 0.02 0.02 -0.02 0.00 -0.08 -0.02 -0.27 0.06 0.14 -0.13 -0.22 0.19 0.07 -0.00 0.01 -0.00 0.06 -0.01 0.07 -0.02 0.00 -0.00 0.16 -0.18 -0.13 0.13 0.13 0.11 0.00 0.01 0.00 0.07 -0.16 -0.44 0.12 -0.30 0.46 -0.00 0.00 0.00 -0.06 -0.06 -0.15 0.13 0.05 -0.00 0.00 0.01 0.01 0.16 -0.03 -0.09 -0.02 -0.16 0.06 0.08 0.43 0.20 -0.01 -0.02 -0.02 -0.26 0.05 0.07 0.01 -0.01 0.01 -0.04 0.13 -0.18 0.16 0.27 0.01 -0.08 0.10 0.01 -0.00 -0.03 -0.01 -0.19 0.05 -0.37 -0.02 0.01 -0.00 0.10 -0.12 -0.05 0.13 -0.05 0.17 0.01 0.01 0.00 -0.13 -0.10 0.23 0.04 0.08 -0.12 -0.00 0.01 0.04 -0.06 0.11 -0.06 0.14 -0.22 -0.12 0.01 0.01 -0.02 -0.07 0.07 0.09 0.02 0.06 -0.02 0.13 0.39 0.17 0.01 0.03 0.01 0.30 -0.06 -0.12 -0.02 0.01 -0.00 0.04 -0.12 0.20 -0.19 -0.31 -0.00 0.09 -0.10 -0.02 -0.01 -0.03 -0.01 -0.04 0.05 -0.37 0.00 -0.00 0.00 0.11 -0.20 0.11 -0.03 0.15 -0.08 -0.01 -0.00 -0.00 0.12 0.06 -0.25 -0.03 -0.13 0.19 -0.00 0.02 0.02 0.00 -0.13 -0.01 -0.06 -0.26 -0.12 0.00 0.00 -0.01 0.07 0.12 0.15 -0.01 -0.09 0.01 -0.01 0.04 0.02 0.02 0.03 0.01 0.16 -0.02 -0.12 -0.01 -0.00 0.00 0.01 -0.06 0.07 -0.10 -0.16 -0.03 0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.10 -0.00 -0.01 -0.01 -0.02 -0.00 -0.20 0.27 -0.06 -0.15 -0.01 -0.15 0.01 0.01 -0.01 -0.24 -0.29 0.18 0.09 -0.09 0.14 0.00 -0.01 0.03 -0.20 0.21 -0.34 0.51 0.15 0.01 -0.01 0.01 0.01 -0.03 -0.02 -0.02 0.03 -0.17 -0.28 0.05 -0.00 -0.01 0.00 0.02 0.01 0.08 -0.02 -0.13 0.00 -0.01 0.00 -0.03 -0.10 -0.04 -0.06 -0.09 -0.05 -0.10 0.06 0.04 0.01 0.00 0.01 -0.25 -0.03 0.07 0.00 0.00 0.00 0.04 -0.06 0.04 -0.01 0.06 -0.03 -0.01 0.02 0.00 -0.17 -0.34 -0.14 0.52 0.08 -0.10 0.00 -0.01 -0.02 0.12 0.30 0.35 -0.23 -0.04 0.01 0.00 -0.01 -0.00 -0.30 0.03 0.12 0.03 0.34 -0.01 0.05 0.03 0.01 0.00 -0.01 0.01 -0.13 0.01 -0.14 0.01 0.00 0.00 0.00 -0.14 0.03 0.07 0.12 -0.05 -0.05 0.08 0.00 -0.01 -0.01 0.01 0.26 0.03 -0.11 0.02 -0.00 -0.00 -0.01 0.01 0.04 -0.05 0.08 -0.10 0.01 0.03 -0.04 -0.36 -0.32 0.41 -0.09 -0.12 0.18 0.01 0.00 -0.00 0.09 -0.20 0.11 -0.27 -0.05 0.02 -0.00 0.01 -0.02 0.46 0.15 0.10 -0.09 -0.28 0.41 -0.13 -0.11 -0.03 0.01 0.02 -0.00 0.14 -0.03 -0.10 -0.02 -0.01 0.02 -0.01 0.29 -0.09 -0.10 -0.17 0.03 0.08 -0.05 -0.04 0.01 0.02 -0.01 -0.01 -0.01 0.10 -0.02 0.01 -0.01 0.10 -0.20 0.10 0.05 -0.01 0.06 0.00 0.01 -0.03 -0.17 -0.15 0.18 -0.10 -0.12 0.16 0.01 0.00 -0.01 0.09 -0.10 0.13 -0.22 -0.02 0.02 0.01 0.00 -0.01 0.09 0.28 0.38 0.01 -0.33 -0.24 0.00 -0.02 -0.01 -0.01 -0.02 0.01 -0.17 0.02 -0.03 0.01 0.02 -0.01 0.04 -0.37 0.22 0.12 0.20 -0.03 0.00 0.04 -0.02 0.01 0.01 0.00 -0.34 -0.04 0.12 -0.00 -0.00 -0.01 0.06 -0.10 0.04 -0.06 0.16 -0.11 0.00 -0.01 -0.01 0.06 0.17 0.12 -0.29 -0.04 0.04 0.01 0.01 -0.01 0.03 0.01 0.05 -0.04 0.01 0.00 0.01 -0.03 -0.00 -0.09 0.13 0.25 -0.00 0.16 0.18 -0.00 0.01 0.01 0.01 -0.02 0.01 -0.08 -0.01 -0.11 -0.00 -0.01 0.01 -0.04 0.40 -0.24 0.03 0.03 -0.07 0.01 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.02 0.00 -0.01 0.01 0.03 -0.04 -0.02 -0.23 0.53 -0.39 -0.00 -0.02 0.00 0.09 0.12 -0.02 0.04 0.13 -0.21 -0.01 -0.01 -0.00 -0.01 0.17 0.06 0.05 -0.01 -0.01 -0.01 0.00 -0.02 0.20 0.05 0.01 -0.09 0.08 0.50 -0.06 -0.02 0.00 -0.01 -0.00 0.02 -0.11 -0.03 -0.43 0.01 0.01 -0.00 0.03 -0.45 0.21 0.06 0.12 0.02 -0.09 0.11 0.01 -0.00 0.00 -0.01 0.25 0.03 -0.06 -0.01 -0.00 -0.00 -0.00 -0.02 0.03 0.01 -0.04 0.02 0.00 -0.01 0.02 0.07 0.03 -0.13 0.17 0.14 -0.20 -0.01 -0.01 0.00 -0.02 0.11 0.02 0.05 -0.01 -0.01 0.00 -0.01 -0.02 -0.11 0.11 0.18 -0.04 0.36 0.39 -0.01 0.02 0.01 -0.00 0.00 -0.02 0.08 0.04 0.55 -0.00 0.01 -0.02 0.02 -0.14 0.09 -0.02 -0.02 -0.02 0.00 -0.07 0.03 0.01 -0.01 -0.01 -0.24 -0.03 0.04 0.00 0.00 -0.01 0.02 -0.01 -0.02 0.06 -0.11 0.09 0.00 -0.01 -0.02 -0.01 -0.02 0.01 -0.03 -0.05 0.06 -0.00 -0.01 -0.01 0.03 0.41 0.22 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.11 0.20 0.27 -0.01 -0.24 -0.10 -0.02 -0.02 -0.01 0.00 -0.00 -0.02 0.06 0.04 0.53 -0.00 0.00 -0.02 0.01 -0.09 0.06 -0.01 -0.01 -0.05 0.00 -0.06 0.03 -0.02 0.01 0.01 0.52 0.06 -0.12 -0.00 0.00 -0.00 0.05 -0.07 -0.01 -0.01 0.08 -0.04 -0.01 0.01 0.01 -0.06 -0.09 0.00 0.28 0.15 -0.21 -0.01 -0.00 0.01 -0.02 -0.17 -0.10 -0.00 -0.02 -0.00 0.00 -0.02 -0.00 -0.18 0.29 0.50 0.04 0.06 -0.20 0.02 0.01 0.00 -0.00 0.01 0.00 0.02 -0.03 -0.30 -0.00 -0.01 0.01 -0.03 0.23 -0.14 -0.04 -0.06 0.09 0.02 0.01 -0.02 -0.01 -0.00 0.00 0.17 0.02 -0.06 0.00 0.01 -0.03 -0.03 0.01 0.06 0.18 -0.44 0.30 -0.00 -0.01 -0.00 0.07 0.11 -0.00 -0.02 0.05 -0.09 -0.01 -0.01 -0.00 -0.00 0.18 0.07 0.03 -0.01 -0.01 -0.00 0.01 0.01 0.11 -0.11 -0.19 0.01 -0.19 -0.18 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 0.02 0.01 0.02 -0.01 0.03 -0.01 -0.01 -0.02 0.00 0.01 0.48 0.06 -0.13 -0.00 -0.00 0.01 0.00 0.01 -0.02 -0.04 0.10 -0.07 0.01 -0.01 -0.02 0.04 0.08 0.03 -0.27 -0.18 0.24 -0.02 -0.02 -0.00 0.01 0.58 0.28 0.06 -0.02 -0.02 0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.00 -0.02 0.02 -0.00 -0.00 -0.00 -0.05 -0.02 0.01 0.62 -0.17 -0.03 -0.01 0.01 0.02 -0.10 -0.12 -0.22 0.24 0.44 -0.06 0.20 -0.08 -0.12 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.02 -0.16 0.11 0.22 0.20 0.22 0.14 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.03 -0.01 0.01 0.00 -0.00 0.00 -0.02 0.02 -0.03 -0.03 -0.00 0.01 -0.00 -0.00 -0.00 0.02 0.00 -0.01 0.00 0.01 -0.02 -0.00 -0.05 -0.02 -0.01 -0.00 0.00 0.15 -0.04 -0.02 0.01 -0.03 -0.05 0.24 0.38 0.51 0.06 0.11 -0.01 -0.47 0.15 0.30 0.00 0.00 0.01 -0.02 0.01 -0.06 -0.00 -0.02 -0.02 -0.12 0.08 0.17 0.15 0.17 0.11 -0.01 -0.01 -0.01 0.03 0.12 0.10 0.12 -0.05 0.08 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.06 0.01 -0.00 0.01 0.04 -0.04 0.03 0.56 0.28 -0.00 -0.00 0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.02 0.03 0.04 0.01 0.02 -0.00 -0.04 0.01 0.03 -0.01 -0.02 -0.06 0.21 -0.16 0.72 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.02 0.01 -0.00 -0.00 0.00 0.05 0.01 0.00 0.01 0.05 -0.03 0.00 -0.01 -0.00 -0.03 -0.01 0.00 0.32 -0.09 -0.04 -0.00 -0.01 -0.01 0.03 0.06 0.06 0.12 0.22 -0.03 -0.06 0.01 0.04 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.03 0.03 0.21 -0.13 -0.31 -0.29 -0.32 -0.20 -0.01 -0.00 -0.01 -0.00 0.05 0.07 0.08 -0.02 0.04 -0.03 0.01 -0.02 0.20 -0.23 0.37 0.40 0.02 -0.08 0.01 0.00 -0.00 -0.08 -0.01 -0.00 -0.01 -0.07 0.05 -0.00 0.02 0.01 0.02 0.00 -0.00 -0.23 0.06 0.03 -0.00 0.01 0.01 -0.03 -0.06 -0.07 -0.09 -0.16 0.02 0.06 -0.01 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.00 -0.02 -0.03 -0.19 0.14 0.26 0.25 0.27 0.18 -0.00 0.00 -0.00 -0.02 -0.02 -0.01 -0.01 0.00 -0.01 -0.04 0.02 -0.02 0.24 -0.27 0.45 0.49 0.02 -0.10 -0.05 -0.04 0.02 0.69 0.10 0.00 0.10 0.58 -0.36 0.02 -0.03 -0.02 0.00 0.00 -0.00 -0.03 0.01 0.01 0.00 0.00 0.00 -0.02 -0.03 -0.01 -0.01 -0.02 -0.00 0.02 -0.01 -0.01 0.00 -0.00 0.01 -0.04 0.01 -0.05 -0.00 -0.01 -0.00 -0.03 0.01 0.06 0.05 0.08 0.03 0.01 0.00 0.01 -0.02 -0.06 -0.05 -0.06 0.03 -0.04 -0.00 0.00 -0.00 0.01 -0.02 0.02 0.03 -0.00 -0.01 -0.01 -0.00 0.00 0.07 -0.00 -0.02 0.00 0.07 -0.02 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.12 0.03 -0.01 -0.00 0.01 0.01 -0.06 -0.11 -0.12 -0.03 -0.06 0.02 0.11 -0.03 -0.07 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.04 -0.02 -0.04 0.14 0.50 0.42 0.59 -0.19 0.29 0.00 -0.00 0.00 -0.02 0.00 -0.04 -0.03 -0.00 0.01 -0.02 -0.00 -0.00 -0.02 0.08 -0.05 0.27 -0.03 0.05 0.02 -0.04 0.05 0.00 0.01 -0.00 -0.05 -0.21 0.02 -0.00 0.00 0.00 0.08 -0.01 -0.03 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.04 -0.01 -0.03 0.62 0.13 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.04 0.01 0.04 0.00 0.00 0.00 -0.06 0.03 -0.02 0.01 -0.06 -0.04 0.04 0.01 -0.01 -0.59 -0.11 0.28 0.00 0.04 -0.06 0.00 0.01 -0.00 0.02 -0.11 0.07 -0.03 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.05 0.01 0.20 0.86 -0.09 0.01 -0.00 -0.01 -0.18 0.02 0.06 0.07 -0.06 -0.00 0.02 0.02 0.02 0.00 -0.01 -0.00 -0.01 0.17 0.04 -0.01 0.00 0.01 -0.02 -0.01 -0.00 0.18 -0.05 -0.17 -0.00 0.00 0.00 0.02 -0.01 0.01 0.00 -0.02 -0.01 0.01 0.00 -0.00 -0.18 -0.03 0.08 0.00 0.01 -0.02 -0.03 -0.01 0.00 -0.04 0.18 -0.13 0.49 -0.05 0.08 0.02 -0.04 0.04 -0.00 -0.01 0.00 0.03 0.15 -0.02 -0.01 0.00 0.00 0.13 -0.02 -0.04 0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.03 -0.01 -0.03 0.46 0.10 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.03 0.01 0.03 -0.00 0.00 -0.00 0.06 -0.04 0.02 -0.01 0.01 0.01 -0.04 -0.00 0.01 0.58 0.10 -0.28 -0.01 -0.02 0.05 -0.02 -0.03 0.02 -0.10 0.51 -0.35 0.36 -0.04 0.07 -0.01 0.03 -0.03 -0.00 -0.01 0.00 0.05 0.24 -0.02 -0.01 0.00 0.00 0.15 -0.02 -0.05 0.01 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.03 0.01 0.02 -0.47 -0.10 0.01 -0.00 -0.01 0.04 0.02 0.01 -0.19 0.05 0.18 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.08 -0.05 0.01 0.00 -0.01 -0.23 -0.04 0.11 0.00 0.00 -0.01 -0.04 0.02 -0.02 0.03 -0.23 0.16 0.54 -0.05 0.09 -0.00 0.01 -0.01 0.00 0.01 -0.00 -0.03 -0.13 0.01 -0.01 0.00 0.01 0.19 -0.02 -0.06 0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.02 0.00 0.01 -0.29 -0.06 -0.03 0.01 0.03 -0.07 -0.04 -0.01 0.49 -0.12 -0.45 0.00 -0.00 0.00 -0.05 0.03 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.06 -0.01 0.03 0.00 0.00 -0.00 0.03 -0.03 0.03 -0.08 0.51 -0.35 -0.41 0.03 -0.07 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.08 0.01 -0.01 0.00 0.00 0.12 -0.01 -0.04 0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.13 0.03 -0.03 0.01 0.03 -0.05 -0.02 -0.00 0.45 -0.12 -0.41 0.00 -0.00 0.00 -0.04 0.02 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.04 0.01 -0.02 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.04 -0.15 0.11 -0.22 0.03 -0.05 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.04 0.18 -0.02 -0.05 0.01 0.02 0.85 -0.10 -0.29 0.02 -0.02 0.00 -0.09 -0.05 -0.06 0.00 -0.00 -0.00 -0.00 0.03 0.01 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.09 0.02 0.08 -0.00 -0.01 -0.01 0.03 -0.03 0.01 -0.01 0.15 0.09 0.00 0.00 -0.00 -0.04 -0.01 0.02 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.06 -0.04 0.07 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.06 0.00 0.01 -0.00 -0.00 -0.11 0.01 0.03 0.02 -0.00 0.00 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.04 -0.01 -0.04 -0.04 -0.01 -0.03 0.61 -0.39 0.20 -0.03 0.53 0.33 0.01 0.00 -0.00 -0.11 -0.02 0.05 -0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.01 0.05 -0.04 0.07 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.04 -0.00 0.00 -0.00 -0.00 -0.09 0.01 0.03 -0.02 0.01 -0.00 0.02 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.02 0.01 0.02 0.03 -0.06 -0.01 -0.53 0.31 -0.20 -0.00 0.62 0.41 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.27 -0.45 0.79 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 0.03 -0.05 -0.00 -0.06 -0.04 -0.01 -0.00 -0.00 0.11 0.08 0.03 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.03 -0.00 0.01 0.04 -0.13 0.23 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 -0.08 0.14 -0.24 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.06 -0.03 -0.00 -0.02 -0.02 -0.03 0.01 -0.01 0.01 -0.00 0.04 0.01 -0.03 -0.02 -0.01 0.40 0.30 0.12 0.02 -0.02 -0.04 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 -0.04 -0.06 -0.00 0.01 0.12 -0.39 0.69 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.04 -0.03 -0.04 0.10 -0.03 -0.06 -0.12 0.07 0.01 0.59 0.47 0.63 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.05 0.04 0.00 -0.04 -0.07 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.84 -0.51 -0.04 0.08 0.07 0.09 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.04 -0.08 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.04 -0.03 -0.01 0.66 0.48 0.21 0.04 -0.03 -0.06 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.03 0.04 0.00 -0.01 -0.09 0.25 -0.45 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 126.07395 1132.75081 2115.15373 2406.90320 0.99999 -0.00322 0.00284 0.00328 0.99976 -0.02175 -0.00277 0.02176 0.99976 asymmetric 1 0.07646 0.04095 0.03599 1.59324 0.85324 0.74982 449812.8 49.33 80.97 90.03 123.94 139.07 170.05 170.41 190.23 244.44 269.78 280.41 297.99 300.75 309.79 323.75 336.20 356.49 373.51 390.73 507.06 537.56 583.02 615.15 658.87 675.89 710.42 788.38 829.93 868.21 943.49 981.46 1043.16 1048.34 1077.90 1185.26 1275.63 2309.33 2324.35 2328.48 2340.43 2346.02 2376.42 2401.21 4879.33 4897.34 4947.34 4975.44 5011.59 5058.44 5089.28 5226.49 5280.60 5507.14 5511.02 5512.44 5519.57 5530.23 0.171325 0.189315 0.190259 0.127146 -535.186435 -535.168444 -535.167500 -535.230613 118.797 60.157 132.833 0.000 0.000 0.000 0.889 2.981 40.409 0.889 2.981 30.134 117.020 54.195 62.290 1 0.594 1.983 5.565 2 0.596 1.975 4.584 3 0.597 1.972 4.374 4 0.601 1.959 3.746 5 0.603 1.952 3.521 6 0.608 1.934 3.130 7 0.609 1.934 3.126 8 0.612 1.921 2.914 9 0.625 1.880 2.437 10 0.632 1.857 2.252 11 0.636 1.847 2.181 12 0.641 1.830 2.069 13 0.642 1.827 2.052 14 0.645 1.818 1.998 15 0.650 1.803 1.918 16 0.654 1.789 1.851 17 0.661 1.766 1.746 18 0.668 1.747 1.664 19 0.675 1.726 1.586 20 0.729 1.570 1.155 21 0.745 1.526 1.065 22 0.770 1.459 0.944 23 0.789 1.410 0.867 24 0.816 1.343 0.772 25 0.827 1.317 0.738 26 0.849 1.264 0.674 27 0.903 1.144 0.548 28 0.933 1.081 0.491 29 0.962 1.025 0.444 0.328779e-58 -58.483096 -134.662305 0.209264e+21 20.320694 46.790128 0.687384e-72 -72.162801 -166.160989 1 0.603747e+01 0.780855 1.797984 2 0.367082e+01 0.564763 1.300415 3 0.329902e+01 0.518385 1.193626 4 0.238838e+01 0.378103 0.870615 5 0.212454e+01 0.327266 0.753557 6 0.172974e+01 0.237980 0.547970 7 0.172602e+01 0.237046 0.545819 8 0.154107e+01 0.187822 0.432477 9 0.118621e+01 0.074161 0.170762 10 0.106834e+01 0.028708 0.066102 11 0.102508e+01 0.010757 0.024768 12 0.960075e+00 -0.017695 -0.040744 13 0.950544e+00 -0.022028 -0.050721 14 0.920450e+00 -0.036000 -0.082893 15 0.877206e+00 -0.056899 -0.131014 16 0.841524e+00 -0.074933 -0.172540 17 0.788541e+00 -0.103176 -0.237571 18 0.748338e+00 -0.125902 -0.289900 19 0.711067e+00 -0.148089 -0.340988 20 0.522686e+00 -0.281759 -0.648775 21 0.486076e+00 -0.313296 -0.721390 22 0.438160e+00 -0.358367 -0.825171 23 0.408302e+00 -0.389018 -0.895747 24 0.372055e+00 -0.429393 -0.988714 25 0.359126e+00 -0.444753 -1.024082 26 0.334693e+00 -0.475354 -1.094543 27 0.286961e+00 -0.542177 -1.248408 28 0.265008e+00 -0.576741 -1.327996 29 0.246575e+00 -0.608051 -1.400089 0.437511e+07 6.640989 15.291443 1 0.655814e+01 0.816780 1.880706 2 0.420471e+01 0.623737 1.436206 3 0.383670e+01 0.583957 1.344612 4 0.294015e+01 0.468370 1.078462 5 0.268259e+01 0.428554 0.986781 6 0.230055e+01 0.361832 0.833150 7 0.229698e+01 0.361158 0.831597 8 0.212015e+01 0.326367 0.751488 9 0.178728e+01 0.252193 0.580695 10 0.167955e+01 0.225193 0.518527 11 0.164052e+01 0.214981 0.495013 12 0.158247e+01 0.199336 0.458988 13 0.157403e+01 0.197012 0.453637 14 0.154749e+01 0.189627 0.436632 15 0.150970e+01 0.178890 0.411909 16 0.147886e+01 0.169926 0.391270 17 0.143370e+01 0.156458 0.360259 18 0.140001e+01 0.146130 0.336476 19 0.136926e+01 0.136487 0.314272 20 0.122333e+01 0.087542 0.201573 21 0.119733e+01 0.078214 0.180095 22 0.116482e+01 0.066258 0.152566 23 0.114553e+01 0.059007 0.135869 24 0.112324e+01 0.050472 0.116215 25 0.111561e+01 0.047511 0.109398 26 0.110168e+01 0.042056 0.096837 27 0.107650e+01 0.032012 0.073711 28 0.106589e+01 0.027712 0.063808 29 0.105749e+01 0.024278 0.055902 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.859633e+06 5.934313 13.664261 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5503 -2.2482 1.0614 4.3342 -40.3121 -43.7954 -61.4139 -3.0013 2.9533 -5.1930 8.1950 4.7117 -12.9068 -3.0013 2.9533 -5.1930 85.5282 -12.5990 -3.4044 12.8501 0.4641 2.9134 -9.7999 3.7576 3.9270 34.1146 -1007.1197 -471.5724 -398.5794 -64.1951 61.5840 -9.7868 -22.6915 -10.0744 5.6659 -209.1464 -252.3027 -146.3707 -27.1144 12.1397 -4.0899 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3577592 1.793E-9 1.454E-5 0.1713246 0.1893153 -535.1684439 -535.1674997 -535.2306131 1.5323319,6.555874,-8.0882059,2.9576937,3.8852907,-4.0282764 C01 [X(H14O7)] -0.5849339 -1.5908745 0.186392 -1.0697447 -0.1311923 0.0100913 -0.1856205 -1.2268749 0.0256345 0.0146097 0.0532661 -1.1065685 0.3811217 -0.1575024 0.0253211 -0.1886854 0.8542446 -0.0986817 0.0255183 -0.1022308 0.4555337 0.6280764 0.263673 0.0714171 0.3471343 0.668075 0.0646391 0.0889894 0.0637747 0.4660623 0.420167 0.0183776 -0.0061745 0.0317368 0.352676 -0.0305797 0.0126204 -0.0895678 0.3175248 -0.9289462 0.120096 0.0014685 0.0823468 -1.0280106 0.0734354 0.0273518 0.0755827 -1.0252926 0.463667 -0.2216071 0.1574371 -0.2438401 0.6718567 -0.2326612 0.1717315 -0.232534 0.6237875 -1.0637903 0.0314899 -0.0668225 0.0377437 -1.0031335 0.1315875 -0.0599095 0.1471748 -0.6825331 0.8361401 0.1538099 -0.0633126 0.1609944 0.4821406 -0.0337133 -0.0489961 -0.0267439 0.3341908 0.3105856 -0.0803999 0.0142072 -0.0264627 0.3710201 0.0220864 -0.0250448 -0.0020237 0.4243229 0.4084363 -0.020166 0.0304349 -0.0212744 0.4167106 0.0061938 -0.0200787 -0.0276692 0.2729985 -1.0408325 -0.1175211 -0.0957457 -0.1282377 -0.9972486 0.2024825 -0.111202 0.2106245 -0.8355139 0.4653778 -0.0747896 0.1017664 -0.0808116 0.6528053 -0.3429528 0.0863901 -0.3027082 0.6546328 -0.9963502 0.0832826 0.136549 0.0676017 -1.0901212 0.0691332 0.1573314 0.094929 -0.7023089 0.371933 -0.0208314 -0.0155904 -0.0189104 0.4431843 0.0075748 -0.0680689 -0.0099865 0.2930806 0.785798 0.0447778 -0.2697175 0.0516841 0.431272 -0.0366895 -0.2373699 -0.0253819 0.4754961 -1.1285692 -0.0316767 0.0553166 -0.0357561 -0.8798735 0.0638883 0.0847925 0.0759868 -0.8995222 0.4647036 0.0956763 0.0242485 0.1214743 0.6395984 0.0519071 -0.0061727 0.0043268 0.3843591 0.4053847 -0.0184657 -0.0462325 -0.0330407 0.3780714 -0.0854139 -0.0358721 -0.0333527 0.7001138 -1.1275266 0.043989 -0.0244705 0.0218606 -0.7464171 0.2150249 -0.013462 0.1840967 -1.0047976 1.0117606 0.0562442 -0.0491969 0.0249073 0.335291 -0.0226243 -0.06339 -0.0253276 0.4387378 0.4026079 -0.0372641 0.0090055 0.0151556 0.2747333 -0.050271 0.0202314 -0.0322359 0.4156961 77.7194538|1.7453688|76.5063477|0.3507518|-2.3322438|72.3173255 0.000028367 -0.000000408 -0.000012187 -0.000008058 0.000004449 -0.000003642 -0.000011704 -0.000002169 -0.000010222 0.000020866 -0.000004115 -0.000009903 -0.000017565 0.000001005 0.000020826 -0.000004042 0.000007106 0.000014338 0.000000584 -0.000001896 0.000013651 -0.000041657 0.000015053 0.000026176 -0.000004112 0.000006073 0.000010030 -0.000006606 0.000010182 0.000012135 -0.000018261 -0.000025593 -0.000000459 0.000025541 0.000008137 -0.000024307 -0.000006224 -0.000015658 0.000010754 -0.000004889 -0.000004076 -0.000005682 0.000008359 -0.000002778 -0.000007246 0.000023283 -0.000007134 0.000031943 0.000006529 0.000014421 0.000003686 0.000003574 0.000005466 -0.000034159 -0.000002906 -0.000010111 -0.000005007 -0.000001532 0.000001567 -0.000000309 0.000010455 0.000000481 -0.000030417 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:-.3119,.7144,-1.3776;.1522,-.1446,-1.2876;.3834,1.3968,-1.2624;1.5406,3.2821,-.4744;-1.4575,-2.0294,.8286;-2.0895,-1.498,.2933;-2.8598,-.199,-.6875;-2.0376,.2415,-.9842;-1.9415,-2.8057,1.1348;-3.2681,-.5403,-1.4927;1.8263,2.4368,-.8424;2.1133,1.9046,-.067;.775,-1.8227,-.8219;1.5223,-1.6292,-.242;.0334,-2.022,-.2122;-.3114,.4784,1.5788;-.6431,-.4364,1.6099;-.4419,.7218,.6446;2.4267,.7715,1.3079;1.4837,.5524,1.482;2.8138,-.0399,.9563; 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:-.3119,.7144,-1.3776;.1522,-.1446,-1.2876;.3834,1.3968,-1.2624;1.5406,3.2821,-.4744;-1.4575,-2.0294,.8286;-2.0895,-1.498,.2933;-2.8598,-.199,-.6875;-2.0376,.2415,-.9842;-1.9415,-2.8057,1.1348;-3.2681,-.5403,-1.4927;1.8263,2.4368,-.8424;2.1133,1.9046,-.067;.775,-1.8227,-.8219;1.5223,-1.6292,-.242;.0334,-2.022,-.2122;-.3114,.4784,1.5788;-.6431,-.4364,1.6099;-.4419,.7218,.6446;2.4267,.7715,1.3079;1.4837,.5524,1.482;2.8138,-.0399,.9563; 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/ CONF120 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 35 388.2989573850 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) -0.0190625770 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980428 0.000000 0.980991 1.558810 0.000000 3.292549 3.785703 2.348332 0.000000 3.702463 3.259164 4.415877 6.236917 0.000000 3.293422 3.058792 4.112816 6.051195 0.983993 0.000000 2.793337 3.071703 3.660019 5.614981 2.759598 1.800809 0.000000 1.832097 2.244183 2.696909 4.723225 2.963078 2.158882 0.978859 0.000000 4.621601 4.163357 5.367766 7.195622 0.964728 1.562074 3.310449 3.712839 0.000000 3.213540 3.449204 4.139911 6.226700 3.299111 2.344423 0.965123 1.544017 3.714281 0.000000 2.797306 3.108785 1.827557 0.965182 5.789902 5.666230 5.378799 4.446240 6.752056 5.936237 0.000000 3.002603 3.087894 2.163153 1.546406 5.387907 5.419517 5.435289 4.564750 6.330361 6.080260 0.983268 0.000000 2.815512 1.849618 3.273029 5.173656 2.784023 3.090975 3.983276 3.492614 3.489154 4.294347 4.387442 4.031641 0.000000 3.185280 2.274788 3.390367 4.916813 3.191495 3.653572 4.631087 4.089423 3.908695 5.069329 4.121308 3.587126 0.965529 0.000000 2.994215 2.166911 3.593552 5.520374 1.818279 2.244254 3.452554 3.163670 2.515733 3.838659 4.846957 4.445852 0.980486 1.540147 0.000000 2.965847 2.969791 3.065725 3.937829 2.857563 2.953060 3.477070 3.099200 3.693255 4.383428 3.777227 3.259137 3.498389 3.334569 3.094952 0.000000 3.218583 3.018841 3.558710 4.789642 1.952252 2.225389 3.201301 3.022158 2.743207 4.065402 4.513027 3.986286 3.137884 3.088849 2.508342 0.973620 0.000000 2.026413 2.199353 2.184826 3.426094 2.938420 2.786641 2.910105 2.330179 3.864247 3.761406 3.208968 2.904267 3.179000 3.189218 2.913504 0.974196 1.521083 0.000000 3.836049 3.570694 3.342546 3.203894 4.812742 5.155238 5.733380 5.046283 5.648758 6.480405 2.785277 1.809065 3.740925 2.997233 3.980291 2.767031 3.312754 2.944780 0.000000 3.380493 3.151158 3.074957 3.358890 3.967806 4.287751 4.913018 4.310250 4.809340 5.711613 3.011888 2.150473 3.384014 2.780804 3.406085 1.799165 2.348919 2.106641 0.983708 0.000000 3.973153 3.482891 3.590748 3.834554 4.713710 5.158314 5.909154 5.232702 5.504114 6.575565 3.216330 2.306335 3.239926 2.372649 3.609002 3.228502 3.540501 3.358195 0.965395 1.548125 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:-.0961,1.4508,.5983;.0261,.6417,1.1383;-1.0626,1.5139,.4427;-3.1306,1.7224,-.6502;2.3559,-1.2081,-.1929;2.5773,-.2545,-.2915;2.4787,1.5336,-.4818;1.5653,1.6472,-.1486;3.1908,-1.6899,-.2336;3.0381,2.0014,.1504;-2.8553,1.2893,.1672;-2.8051,.3327,-.055;.4844,-.9995,1.8576;-.2556,-1.5666,1.6063;1.1802,-1.1915,1.194;-.0653,-.5718,-1.5707;.7369,-1.0342,-1.2699;-.0679,.2322,-1.0205;-2.4471,-1.4001,-.4316;-1.5606,-1.2417,-.8276;-2.2744,-1.8659,.3962; 1.5932376 0.8532435 0.7498188 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= 2.92D-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 -535.357759193194 -535.357759193 1 5.334980125996e+02 -2.041736020973e+03 5.845925536177e+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. PT42.800S Mon Apr 24 20:22:19 2023 -19.12941 -19.12680 -19.12426 -19.12412 -19.12327 -19.12227 -19.11611 -1.02800 -1.01947 -1.01286 -1.01187 -1.00723 -1.00391 -0.99332 -0.54872 -0.53734 -0.53530 -0.53042 -0.52711 -0.52203 -0.51752 -0.43322 -0.42058 -0.41500 -0.40243 -0.39161 -0.38922 -0.37718 -0.33102 -0.32733 -0.32536 -0.32350 -0.32215 -0.31954 -0.31532 0.00422 0.03809 0.04957 0.06753 0.07726 0.08940 0.11264 0.12045 0.12220 0.12832 0.14072 0.14969 0.15756 0.16578 0.16977 0.17760 0.18091 0.18730 0.19419 0.20602 0.21035 0.21806 0.22012 0.22872 0.23421 0.23671 0.24773 0.25538 0.25957 0.26456 0.27177 0.27636 0.28099 0.29622 0.31597 0.35151 0.38049 0.39039 0.42363 0.42880 0.48826 0.49839 0.50449 0.51323 0.52553 0.54707 0.54907 0.55378 0.55520 0.58772 0.60012 0.60955 0.61263 0.63173 0.64194 0.69405 0.93015 0.94340 0.95131 0.96292 0.96729 0.97550 0.98664 0.99237 0.99878 1.03132 1.04195 1.04308 1.04920 1.05915 1.06085 1.07678 1.08283 1.09949 1.10598 1.12350 1.14044 1.21761 1.24097 1.25088 1.25290 1.26957 1.27889 1.29031 1.30906 1.33298 1.34341 1.34911 1.35981 1.39564 1.40583 1.42519 1.45632 1.47296 1.48445 1.50332 1.53054 1.55004 1.57003 1.59531 1.60735 1.61890 1.63530 1.64747 1.69905 1.71097 1.72817 1.74236 1.76316 1.78309 1.82516 1.84431 2.02212 2.02733 2.03682 2.05300 2.06482 2.13924 2.19334 2.26684 2.29574 2.31217 2.33193 2.36735 2.39339 2.41847 2.49287 2.55682 2.57746 2.58663 2.63330 2.65825 2.69123 2.71190 2.71755 2.73507 2.74548 2.77386 2.80981 2.82540 3.06777 3.07599 3.08859 3.09886 3.10276 3.12170 3.12431 3.13349 3.14206 3.14755 3.15018 3.17805 3.20190 3.21430 3.29390 3.30920 3.31488 3.32543 3.33352 3.35704 3.39226 3.67846 3.69899 3.70374 3.70464 3.71885 3.74116 3.80526 3.89002 3.89841 3.90408 3.91000 3.94677 3.96047 3.97073 4.98881 4.99700 5.00061 5.00885 5.03467 5.05777 5.05856 5.33266 5.36548 5.38800 5.41103 5.43952 5.44510 5.50362 5.63344 5.65131 5.65878 5.66675 5.68327 5.71388 5.74707 49.86711 49.87461 49.89672 49.90221 49.91524 49.92455 49.97089 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 -0.825447 0.382951 0.431592 0.314740 -0.770415 0.402316 -0.700877 0.386818 0.358878 0.315181 -0.736714 0.412890 -0.655500 0.289699 0.388602 -0.704657 0.358545 0.351743 -0.712467 0.402617 0.309504 -0.00000 3.5503 -2.2482 1.0614 4.3342 -40.3122 -43.7954 -61.4139 -3.0013 2.9533 -5.1930 8.1950 4.7117 -12.9068 -3.0013 2.9533 -5.1930 85.5282 -12.5990 -3.4044 12.8501 0.4641 2.9134 -9.7999 3.7576 3.9270 34.1146 -1007.1198 -471.5724 -398.5795 -64.1950 61.5840 -9.7868 -22.6915 -10.0744 5.6659 -209.1464 -252.3027 -146.3707 -27.1144 12.1397 -4.0899 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF120water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3577592 RMSD=2.662e-09 Dipole=-0.5849338,-1.5908743,0.1863919 Quadrupole=1.532329,6.5558742,-8.0882032,2.9576927,3.8852932,-4.0282753 PG=C01 [X(H14O7)] 0 -0.3118687759 0.7143844497 -1.3776049486 0 0.1521683827 -0.1445772385 -1.2876421751 0 0.3834043483 1.3967791049 -1.2623786153 0 1.5406208875 3.2821303453 -0.4743653241 0 -1.4575355335 -2.0294168417 0.8285767874 0 -2.0894795175 -1.4980407719 0.2932933301 0 -2.859849169 -0.1990238604 -0.6875223009 0 -2.0376195786 0.241547013 -0.98417121 0 -1.9415358622 -2.8057430797 1.134781567 0 -3.2681205876 -0.5402737699 -1.4927091332 0 1.8262737284 2.4368329941 -0.8424035008 0 2.1132789138 1.9046282806 -0.0670313532 0 0.7749783592 -1.8227445698 -0.8218635693 0 1.5222935685 -1.6291529584 -0.2419598711 0 0.0333949639 -2.0220253255 -0.2121962627 0 -0.3113706072 0.4783867194 1.5788377628 0 -0.6431309064 -0.4364397675 1.6098936667 0 -0.4419467184 0.7217732592 0.6446152908 0 2.4267215007 0.7715206871 1.3079367666 0 1.4836630319 0.5524082089 1.4820388268 0 2.8138439346 -0.0399236735 0.9562519332 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:-.3119,.7144,-1.3776;.1522,-.1446,-1.2876;.3834,1.3968,-1.2624;1.5406,3.2821,-.4744;-1.4575,-2.0294,.8286;-2.0895,-1.498,.2933;-2.8598,-.199,-.6875;-2.0376,.2415,-.9842;-1.9415,-2.8057,1.1348;-3.2681,-.5403,-1.4927;1.8263,2.4368,-.8424;2.1133,1.9046,-.067;.775,-1.8227,-.8219;1.5223,-1.6292,-.242;.0334,-2.022,-.2122;-.3114,.4784,1.5788;-.6431,-.4364,1.6099;-.4419,.7218,.6446;2.4267,.7715,1.3079;1.4837,.5524,1.482;2.8138,-.0399,.9563; 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/ CONF120 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 35 388.2989573850 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) -0.0190625770 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980428 0.000000 0.980991 1.558810 0.000000 3.292549 3.785703 2.348332 0.000000 3.702463 3.259164 4.415877 6.236917 0.000000 3.293422 3.058792 4.112816 6.051195 0.983993 0.000000 2.793337 3.071703 3.660019 5.614981 2.759598 1.800809 0.000000 1.832097 2.244183 2.696909 4.723225 2.963078 2.158882 0.978859 0.000000 4.621601 4.163357 5.367766 7.195622 0.964728 1.562074 3.310449 3.712839 0.000000 3.213540 3.449204 4.139911 6.226700 3.299111 2.344423 0.965123 1.544017 3.714281 0.000000 2.797306 3.108785 1.827557 0.965182 5.789902 5.666230 5.378799 4.446240 6.752056 5.936237 0.000000 3.002603 3.087894 2.163153 1.546406 5.387907 5.419517 5.435289 4.564750 6.330361 6.080260 0.983268 0.000000 2.815512 1.849618 3.273029 5.173656 2.784023 3.090975 3.983276 3.492614 3.489154 4.294347 4.387442 4.031641 0.000000 3.185280 2.274788 3.390367 4.916813 3.191495 3.653572 4.631087 4.089423 3.908695 5.069329 4.121308 3.587126 0.965529 0.000000 2.994215 2.166911 3.593552 5.520374 1.818279 2.244254 3.452554 3.163670 2.515733 3.838659 4.846957 4.445852 0.980486 1.540147 0.000000 2.965847 2.969791 3.065725 3.937829 2.857563 2.953060 3.477070 3.099200 3.693255 4.383428 3.777227 3.259137 3.498389 3.334569 3.094952 0.000000 3.218583 3.018841 3.558710 4.789642 1.952252 2.225389 3.201301 3.022158 2.743207 4.065402 4.513027 3.986286 3.137884 3.088849 2.508342 0.973620 0.000000 2.026413 2.199353 2.184826 3.426094 2.938420 2.786641 2.910105 2.330179 3.864247 3.761406 3.208968 2.904267 3.179000 3.189218 2.913504 0.974196 1.521083 0.000000 3.836049 3.570694 3.342546 3.203894 4.812742 5.155238 5.733380 5.046283 5.648758 6.480405 2.785277 1.809065 3.740925 2.997233 3.980291 2.767031 3.312754 2.944780 0.000000 3.380493 3.151158 3.074957 3.358890 3.967806 4.287751 4.913018 4.310250 4.809340 5.711613 3.011888 2.150473 3.384014 2.780804 3.406085 1.799165 2.348919 2.106641 0.983708 0.000000 3.973153 3.482891 3.590748 3.834554 4.713710 5.158314 5.909154 5.232702 5.504114 6.575565 3.216330 2.306335 3.239926 2.372649 3.609002 3.228502 3.540501 3.358195 0.965395 1.548125 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:-.0961,1.4508,.5983;.0261,.6417,1.1383;-1.0626,1.5139,.4427;-3.1306,1.7224,-.6502;2.3559,-1.2081,-.1929;2.5773,-.2545,-.2915;2.4787,1.5336,-.4818;1.5653,1.6472,-.1486;3.1908,-1.6899,-.2336;3.0381,2.0014,.1504;-2.8553,1.2893,.1672;-2.8051,.3327,-.055;.4844,-.9995,1.8576;-.2556,-1.5666,1.6063;1.1802,-1.1915,1.194;-.0653,-.5718,-1.5707;.7369,-1.0342,-1.2699;-.0679,.2322,-1.0205;-2.4471,-1.4001,-.4316;-1.5606,-1.2417,-.8276;-2.2744,-1.8659,.3962; 1.5932376 0.8532435 0.7498188 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= 2.92D-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 -535.357759193194 -535.357759193 1 5.334980125996e+02 -2.041736020973e+03 5.845925536177e+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 7.7653 159.66 0.0039 0.000 32 36 -0.15170 34 36 0.10851 35 36 0.66716 -535.072388056 2 Singlet-A 7.8279 158.39 0.0618 0.000 32 36 -0.12642 34 36 0.66186 35 36 -0.13665 3 Singlet-A 7.9172 156.60 0.0892 0.000 30 36 -0.11587 32 36 0.54288 32 37 -0.11687 33 36 -0.35144 34 36 0.12442 35 36 0.11637 4 Singlet-A 7.9823 155.32 0.1059 0.000 30 36 0.22383 31 36 -0.13364 32 36 0.35284 33 36 0.50787 34 36 0.10712 5 Singlet-A 8.0428 154.15 0.0414 0.000 29 36 -0.16118 30 36 0.45517 31 36 -0.39630 33 36 -0.25901 6 Singlet-A 8.0830 153.39 0.0641 0.000 30 36 0.43348 31 36 0.50581 31 37 0.12396 33 37 0.12309 7 Singlet-A 8.2087 151.04 0.1099 0.000 29 36 0.65244 29 37 0.16050 31 36 -0.11051 8 Singlet-A 8.8189 140.59 0.0028 0.000 33 36 0.10351 35 37 0.66554 9 Singlet-A 8.9150 139.07 0.0034 0.000 31 37 0.14566 32 37 -0.11019 34 37 0.60933 35 38 -0.20366 10 Singlet-A 8.9225 138.96 0.0142 0.000 31 36 -0.18264 31 37 0.26163 31 38 -0.12701 32 37 0.10441 33 37 0.44127 33 38 0.13104 35 38 0.30581 11 Singlet-A 8.9629 138.33 0.0248 0.000 30 37 0.14205 31 36 -0.11927 31 37 0.42495 33 38 -0.18753 34 37 -0.25673 35 37 0.12473 35 38 -0.32851 12 Singlet-A 9.0352 137.22 0.0085 0.000 29 37 0.17415 30 37 0.32205 32 37 0.50452 32 38 -0.13274 33 37 -0.15208 13 Singlet-A 9.0641 136.79 0.0208 0.000 29 36 -0.14356 29 37 0.33500 30 37 0.24321 31 37 -0.24754 32 37 -0.19482 33 37 0.27881 35 38 -0.19977 14 Singlet-A 9.0989 136.26 0.0076 0.000 28 36 0.11735 29 37 0.18144 30 37 0.14947 30 38 0.10518 31 37 0.13087 31 38 0.11992 32 37 -0.25958 33 37 -0.18220 33 38 -0.24143 34 38 0.12803 35 38 0.42340 15 Singlet-A 9.1407 135.64 0.0090 0.000 29 37 0.42111 30 37 -0.26802 31 37 0.20737 33 37 -0.18032 33 38 0.20819 34 37 -0.12336 34 38 -0.26036 16 Singlet-A 9.2317 134.30 0.0189 0.000 30 37 -0.20842 32 38 0.34454 33 37 -0.10039 34 38 0.50737 17 Singlet-A 9.2544 133.97 0.0523 0.000 28 36 0.10669 29 37 -0.16091 30 37 0.27635 30 38 -0.13514 31 37 0.11786 31 38 -0.10138 32 37 -0.24658 33 37 -0.19777 33 38 0.45647 18 Singlet-A 9.2624 133.86 0.0084 0.000 30 37 0.21547 30 38 -0.12410 32 38 0.50955 33 37 -0.14258 34 38 -0.31285 19 Singlet-A 9.3765 132.23 0.0020 0.000 28 36 -0.29393 30 37 0.12847 30 38 0.46019 31 38 -0.33528 32 38 0.11350 20 Singlet-A 9.4273 131.52 0.0099 0.000 28 36 0.24284 29 37 -0.19776 30 38 0.41341 31 38 0.31794 31 39 0.16002 32 38 0.11960 33 38 0.16618 PT1718S Mon Apr 24 20:25:55 2023 -19.12941 -19.12680 -19.12426 -19.12412 -19.12327 -19.12227 -19.11611 -1.02800 -1.01947 -1.01286 -1.01187 -1.00723 -1.00391 -0.99332 -0.54872 -0.53734 -0.53530 -0.53042 -0.52711 -0.52203 -0.51752 -0.43322 -0.42058 -0.41500 -0.40243 -0.39161 -0.38922 -0.37718 -0.33102 -0.32733 -0.32536 -0.32350 -0.32215 -0.31954 -0.31532 0.00422 0.03809 0.04957 0.06753 0.07726 0.08940 0.11264 0.12045 0.12220 0.12832 0.14072 0.14969 0.15756 0.16578 0.16977 0.17760 0.18091 0.18730 0.19419 0.20602 0.21035 0.21806 0.22012 0.22872 0.23421 0.23671 0.24773 0.25538 0.25957 0.26456 0.27177 0.27636 0.28099 0.29622 0.31597 0.35151 0.38049 0.39039 0.42363 0.42880 0.48826 0.49839 0.50449 0.51323 0.52553 0.54707 0.54907 0.55378 0.55520 0.58772 0.60012 0.60955 0.61263 0.63173 0.64194 0.69405 0.93015 0.94340 0.95131 0.96292 0.96729 0.97550 0.98664 0.99237 0.99878 1.03132 1.04195 1.04308 1.04920 1.05915 1.06085 1.07678 1.08283 1.09949 1.10598 1.12350 1.14044 1.21761 1.24097 1.25088 1.25290 1.26957 1.27889 1.29031 1.30906 1.33298 1.34341 1.34911 1.35981 1.39564 1.40583 1.42519 1.45632 1.47296 1.48445 1.50332 1.53054 1.55004 1.57003 1.59531 1.60735 1.61890 1.63530 1.64747 1.69905 1.71097 1.72817 1.74236 1.76316 1.78309 1.82516 1.84431 2.02212 2.02733 2.03682 2.05300 2.06482 2.13924 2.19334 2.26684 2.29574 2.31217 2.33193 2.36735 2.39339 2.41847 2.49287 2.55682 2.57746 2.58663 2.63330 2.65825 2.69123 2.71190 2.71755 2.73507 2.74548 2.77386 2.80981 2.82540 3.06777 3.07599 3.08859 3.09886 3.10276 3.12170 3.12431 3.13349 3.14206 3.14755 3.15018 3.17805 3.20190 3.21430 3.29390 3.30920 3.31488 3.32543 3.33352 3.35704 3.39226 3.67846 3.69899 3.70374 3.70464 3.71885 3.74116 3.80526 3.89002 3.89841 3.90408 3.91000 3.94677 3.96047 3.97073 4.98881 4.99700 5.00061 5.00885 5.03467 5.05777 5.05856 5.33266 5.36548 5.38800 5.41103 5.43952 5.44510 5.50362 5.63344 5.65131 5.65878 5.66675 5.68327 5.71388 5.74707 49.86711 49.87461 49.89672 49.90221 49.91524 49.92455 49.97089 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 -0.825447 0.382951 0.431592 0.314740 -0.770415 0.402316 -0.700877 0.386818 0.358878 0.315181 -0.736714 0.412890 -0.655500 0.289699 0.388602 -0.704657 0.358545 0.351743 -0.712467 0.402617 0.309504 -0.00000 3.5503 -2.2482 1.0614 4.3342 -40.3122 -43.7954 -61.4139 -3.0013 2.9533 -5.1930 8.1950 4.7117 -12.9068 -3.0013 2.9533 -5.1930 85.5282 -12.5990 -3.4044 12.8501 0.4641 2.9134 -9.7999 3.7576 3.9270 34.1146 -1007.1198 -471.5724 -398.5795 -64.1950 61.5840 -9.7868 -22.6915 -10.0744 5.6659 -209.1464 -252.3027 -146.3707 -27.1144 12.1397 -4.0899 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF120 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3577592 RMSD=2.662e-09 PG=C01 [X(H14O7)] 0 -0.3118687759 0.7143844497 -1.3776049486 0 0.1521683827 -0.1445772385 -1.2876421751 0 0.3834043483 1.3967791049 -1.2623786153 0 1.5406208875 3.2821303453 -0.4743653241 0 -1.4575355335 -2.0294168417 0.8285767874 0 -2.0894795175 -1.4980407719 0.2932933301 0 -2.859849169 -0.1990238604 -0.6875223009 0 -2.0376195786 0.241547013 -0.98417121 0 -1.9415358622 -2.8057430797 1.134781567 0 -3.2681205876 -0.5402737699 -1.4927091332 0 1.8262737284 2.4368329941 -0.8424035008 0 2.1132789138 1.9046282806 -0.0670313532 0 0.7749783592 -1.8227445698 -0.8218635693 0 1.5222935685 -1.6291529584 -0.2419598711 0 0.0333949639 -2.0220253255 -0.2121962627 0 -0.3113706072 0.4783867194 1.5788377628 0 -0.6431309064 -0.4364397675 1.6098936667 0 -0.4419467184 0.7217732592 0.6446152908 0 2.4267215007 0.7715206871 1.3079367666 0 1.4836630319 0.5524082089 1.4820388268 0 2.8138439346 -0.0399236735 0.9562519332 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:-.3119,.7144,-1.3776;.1522,-.1446,-1.2876;.3834,1.3968,-1.2624;1.5406,3.2821,-.4744;-1.4575,-2.0294,.8286;-2.0895,-1.498,.2933;-2.8598,-.199,-.6875;-2.0376,.2415,-.9842;-1.9415,-2.8057,1.1348;-3.2681,-.5403,-1.4927;1.8263,2.4368,-.8424;2.1133,1.9046,-.067;.775,-1.8227,-.8219;1.5223,-1.6292,-.242;.0334,-2.022,-.2122;-.3114,.4784,1.5788;-.6431,-.4364,1.6099;-.4419,.7218,.6446;2.4267,.7715,1.3079;1.4837,.5524,1.482;2.8138,-.0399,.9563; 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/ CONF120 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 35 388.2989573850 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) -0.0190625770 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980428 0.000000 0.980991 1.558810 0.000000 3.292549 3.785703 2.348332 0.000000 3.702463 3.259164 4.415877 6.236917 0.000000 3.293422 3.058792 4.112816 6.051195 0.983993 0.000000 2.793337 3.071703 3.660019 5.614981 2.759598 1.800809 0.000000 1.832097 2.244183 2.696909 4.723225 2.963078 2.158882 0.978859 0.000000 4.621601 4.163357 5.367766 7.195622 0.964728 1.562074 3.310449 3.712839 0.000000 3.213540 3.449204 4.139911 6.226700 3.299111 2.344423 0.965123 1.544017 3.714281 0.000000 2.797306 3.108785 1.827557 0.965182 5.789902 5.666230 5.378799 4.446240 6.752056 5.936237 0.000000 3.002603 3.087894 2.163153 1.546406 5.387907 5.419517 5.435289 4.564750 6.330361 6.080260 0.983268 0.000000 2.815512 1.849618 3.273029 5.173656 2.784023 3.090975 3.983276 3.492614 3.489154 4.294347 4.387442 4.031641 0.000000 3.185280 2.274788 3.390367 4.916813 3.191495 3.653572 4.631087 4.089423 3.908695 5.069329 4.121308 3.587126 0.965529 0.000000 2.994215 2.166911 3.593552 5.520374 1.818279 2.244254 3.452554 3.163670 2.515733 3.838659 4.846957 4.445852 0.980486 1.540147 0.000000 2.965847 2.969791 3.065725 3.937829 2.857563 2.953060 3.477070 3.099200 3.693255 4.383428 3.777227 3.259137 3.498389 3.334569 3.094952 0.000000 3.218583 3.018841 3.558710 4.789642 1.952252 2.225389 3.201301 3.022158 2.743207 4.065402 4.513027 3.986286 3.137884 3.088849 2.508342 0.973620 0.000000 2.026413 2.199353 2.184826 3.426094 2.938420 2.786641 2.910105 2.330179 3.864247 3.761406 3.208968 2.904267 3.179000 3.189218 2.913504 0.974196 1.521083 0.000000 3.836049 3.570694 3.342546 3.203894 4.812742 5.155238 5.733380 5.046283 5.648758 6.480405 2.785277 1.809065 3.740925 2.997233 3.980291 2.767031 3.312754 2.944780 0.000000 3.380493 3.151158 3.074957 3.358890 3.967806 4.287751 4.913018 4.310250 4.809340 5.711613 3.011888 2.150473 3.384014 2.780804 3.406085 1.799165 2.348919 2.106641 0.983708 0.000000 3.973153 3.482891 3.590748 3.834554 4.713710 5.158314 5.909154 5.232702 5.504114 6.575565 3.216330 2.306335 3.239926 2.372649 3.609002 3.228502 3.540501 3.358195 0.965395 1.548125 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:-.0961,1.4508,.5983;.0261,.6417,1.1383;-1.0626,1.5139,.4427;-3.1306,1.7224,-.6502;2.3559,-1.2081,-.1929;2.5773,-.2545,-.2915;2.4787,1.5336,-.4818;1.5653,1.6472,-.1486;3.1908,-1.6899,-.2336;3.0381,2.0014,.1504;-2.8553,1.2893,.1672;-2.8051,.3327,-.055;.4844,-.9995,1.8576;-.2556,-1.5666,1.6063;1.1802,-1.1915,1.194;-.0653,-.5718,-1.5707;.7369,-1.0342,-1.2699;-.0679,.2322,-1.0205;-2.4471,-1.4001,-.4316;-1.5606,-1.2417,-.8276;-2.2744,-1.8659,.3962; 1.5932376 0.8532435 0.7498188 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= 1.83D-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 -535.363200028439 -535.377208940699 -0.014008912260 -535.377275912356 -0.000066971657 -535.377288833566 -0.000012921210 -535.377295877973 -0.000007044407 -535.377295929680 -0.000000051707 -535.377295938090 -0.000000008410 -535.377295938475 -0.000000000385 -535.377295938 8 5.334466663913e+02 -2.041905934372e+03 5.847942764803e+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. PT554S Mon Apr 24 20:27:10 2023 -19.12912 -19.12663 -19.12399 -19.12386 -19.12300 -19.12199 -19.11573 -1.02688 -1.01831 -1.01173 -1.01065 -1.00608 -1.00266 -0.99206 -0.54757 -0.53612 -0.53404 -0.52917 -0.52585 -0.52073 -0.51627 -0.43322 -0.42069 -0.41512 -0.40263 -0.39168 -0.38945 -0.37744 -0.33128 -0.32748 -0.32564 -0.32369 -0.32232 -0.31968 -0.31549 0.00368 0.03672 0.04818 0.06604 0.07580 0.08832 0.11097 0.11919 0.12108 0.12738 0.13995 0.14833 0.15590 0.16372 0.16854 0.17613 0.17882 0.18460 0.19047 0.20317 0.20779 0.21417 0.21598 0.22492 0.23062 0.23357 0.24444 0.25206 0.25403 0.26062 0.26772 0.27086 0.27959 0.28884 0.31018 0.33876 0.36111 0.37504 0.39385 0.41788 0.46703 0.47541 0.47884 0.48659 0.49360 0.50271 0.51368 0.52631 0.53523 0.54421 0.55018 0.56194 0.56459 0.57566 0.59162 0.60366 0.61569 0.62406 0.65299 0.65813 0.66175 0.67519 0.69623 0.71213 0.72333 0.72808 0.74852 0.77254 0.78001 0.79342 0.80521 0.80824 0.82899 0.83369 0.84033 0.84289 0.85661 0.87735 0.88119 0.89201 0.90698 0.91912 0.92166 0.92520 0.93244 0.94247 0.95007 0.97066 0.97694 0.98428 0.99338 1.00390 1.01243 1.02396 1.02945 1.03387 1.04493 1.06564 1.07281 1.07899 1.09346 1.09680 1.10178 1.10831 1.13411 1.14496 1.16588 1.17321 1.18383 1.21132 1.21687 1.22870 1.23797 1.24540 1.26736 1.28827 1.28891 1.30157 1.32633 1.34105 1.34807 1.35973 1.36541 1.37121 1.39826 1.40650 1.42148 1.44023 1.45847 1.47784 1.49904 1.51932 1.54022 1.55100 1.55413 1.57598 1.58372 1.59419 1.61592 1.65405 1.65989 1.68038 1.70586 1.73558 1.77867 1.81181 1.84150 1.88442 1.89121 1.92710 1.97183 1.98929 2.04675 2.07569 2.15847 2.17797 2.20639 2.23312 2.25347 2.29918 2.32266 2.67440 2.69640 2.71045 2.72632 2.73938 2.75367 2.76362 2.80130 2.80418 2.82351 2.83246 2.92894 2.96125 3.00142 3.09453 3.10787 3.11888 3.13389 3.14760 3.15367 3.19929 3.22582 3.24924 3.26375 3.26863 3.30328 3.31243 3.32072 3.33769 3.35789 3.37661 3.38931 3.40088 3.41589 3.43507 3.44132 3.45875 3.46581 3.47850 3.48367 3.49348 3.49939 3.51504 3.53266 3.53775 3.57187 3.58736 3.62812 3.65972 3.77255 3.78111 3.79782 3.83205 3.85797 3.94610 3.97853 4.02152 4.02843 4.04680 4.06335 4.07873 4.11091 4.12744 4.13999 4.15394 4.17144 4.17345 4.20087 4.23297 4.25112 4.31494 4.31931 4.33937 4.36631 4.39734 4.41771 4.44803 4.62722 4.64274 4.64569 4.64797 4.67982 4.73780 4.77923 4.82201 4.84993 4.85621 4.86592 4.89127 4.92510 4.94706 5.00734 5.01829 5.02111 5.02635 5.02934 5.13163 5.14609 5.15246 5.15662 5.16347 5.17933 5.19249 5.21677 5.22209 5.24859 5.26616 5.27849 5.28846 5.28955 5.29411 5.32087 5.32684 5.33099 5.33730 5.36026 5.37008 5.37917 5.39079 5.40220 5.43531 5.44087 5.44607 5.46218 5.46647 5.48985 5.55917 5.58509 5.59226 5.59414 5.60230 5.60471 5.60967 5.63225 5.66031 5.68102 5.70242 5.71766 5.73823 5.76228 5.77311 5.79278 5.80744 5.81258 5.85819 5.87216 5.94509 6.93408 6.94129 6.96896 6.98154 6.98269 6.98948 7.00958 7.03155 7.03486 7.05381 7.06090 7.08951 7.10613 7.13119 14.35010 14.35586 14.35901 14.36262 14.37763 14.38017 14.38439 14.38683 14.39035 14.39392 14.39589 14.40416 14.43316 14.44412 14.45215 14.45558 14.46866 14.47817 14.48292 14.50943 14.52850 14.66572 14.67149 14.67743 14.67993 14.68592 14.69534 14.75004 15.06426 15.06834 15.07273 15.07930 15.08217 15.10033 15.10961 50.00555 50.00895 50.01663 50.02638 50.04322 50.04882 50.08041 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 -0.845918 0.410117 0.442230 0.287457 -0.712169 0.435104 -0.736572 0.437473 0.316335 0.287378 -0.770294 0.480478 -0.678834 0.271491 0.405556 -0.723430 0.315211 0.388505 -0.764568 0.464680 0.289769 -0.00000 3.4215 -2.1401 1.0110 4.1604 -39.8089 -43.4335 -60.3850 -2.9305 2.7561 -4.9511 8.0669 4.4423 -12.5092 -2.9305 2.7561 -4.9511 82.7912 -11.7467 -3.1526 12.2615 0.3796 2.6212 -9.7065 3.5952 3.6859 32.8992 -1000.1835 -470.3857 -390.9145 -61.2102 58.6799 -10.9503 -21.3713 -9.3439 5.5584 -205.9678 -249.4646 -145.1048 -25.7194 11.2233 -3.5550 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF120 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3772959 RMSD=8.817e-09 Dipole=-0.5700799,-1.5241276,0.1766546 Quadrupole=1.5467311,6.2747538,-7.8214849,2.9551104,3.6912915,-3.9184652 PG=C01 [X(H14O7)] 0 -0.3118687759 0.7143844497 -1.3776049486 0 0.1521683827 -0.1445772385 -1.2876421751 0 0.3834043483 1.3967791049 -1.2623786153 0 1.5406208875 3.2821303453 -0.4743653241 0 -1.4575355335 -2.0294168417 0.8285767874 0 -2.0894795175 -1.4980407719 0.2932933301 0 -2.859849169 -0.1990238604 -0.6875223009 0 -2.0376195786 0.241547013 -0.98417121 0 -1.9415358622 -2.8057430797 1.134781567 0 -3.2681205876 -0.5402737699 -1.4927091332 0 1.8262737284 2.4368329941 -0.8424035008 0 2.1132789138 1.9046282806 -0.0670313532 0 0.7749783592 -1.8227445698 -0.8218635693 0 1.5222935685 -1.6291529584 -0.2419598711 0 0.0333949639 -2.0220253255 -0.2121962627 0 -0.3113706072 0.4783867194 1.5788377628 0 -0.6431309064 -0.4364397675 1.6098936667 0 -0.4419467184 0.7217732592 0.6446152908 0 2.4267215007 0.7715206871 1.3079367666 0 1.4836630319 0.5524082089 1.4820388268 0 2.8138439346 -0.0399236735 0.9562519332