Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-solo/ CONF2 water EM64L-G16RevC.01 20-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 12 12 20 20 136 (5D, 7F) 6-311+G(d,p) 30 30 C1[X(H8O4)] C1[X(H8O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 63.9976 0 1 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9359,-.008,.0524;1.2947,-.7537,.0751;2.325,-.0491,-.826;.0174,-2.3337,-.7839;-1.936,.008,-.052;-1.2947,.7536,-.0749;.0075,1.9294,-.0889;.7584,1.2967,-.0429;-2.3244,.0488,.8267;-.0173,2.3339,.7833;-.0076,-1.9296,.0888;-.7585,-1.2967,.0427; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5067500/Gau-113721.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5067500/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-solo/water/CONF2 #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 4H2O-solo/ CONF2 water 1 2 3 4 5 6 7 8 9 10 11 12 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 4 5 5 5 6 7 7 11 2 3 8 11 11 6 9 12 7 8 10 12 0.9837 0.9616 1.76 1.7548 0.962 0.9837 0.9616 1.7601 1.7546 0.983 0.9618 0.983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 6 6 8 2 2 4 1 1 1 5 5 5 7 7 7 11 11 11 3 8 8 9 12 12 8 10 10 4 12 12 104.6204 97.3019 104.6512 104.6184 97.2966 104.6289 97.7725 104.8006 104.3555 104.7761 97.7622 104.3446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A13 A14 A15 A16 A17 A18 A19 A20 1 5 1 5 1 5 1 5 2 6 8 12 2 6 8 12 11 7 7 11 11 7 7 11 6 2 12 8 6 2 12 8 -1 -1 -1 -1 -2 -2 -2 -2 172.7339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.7387 172.1897 172.199 179.5111 180.4905 179.7036 180.2707 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2 2 3 3 3 3 8 8 9 9 12 12 6 6 9 9 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 7 7 7 7 11 11 11 11 6 10 6 10 4 12 4 12 8 10 8 10 2 4 2 4 -0.4946 105.7067 106.0493 -147.7495 0.1057 -106.3168 106.1215 -0.301 106.2783 -0.1635 0.2874 -106.1544 0.5157 -105.6586 -106.0201 147.8056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 140 A 136 A 208 140 142.6890520370 12 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= 136 RedAO= T EigKep= 3.51D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Berny optimization. local minimum Step number 21 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00223 0.00372 0.00725 0.01088 0.01135 0.01379 0.02085 0.04492 0.04656 0.04856 0.05412 0.05507 0.05691 0.06290 0.07093 0.08414 0.08529 0.08963 0.09570 0.10644 0.16842 0.48800 0.48932 0.50786 0.52912 0.55078 0.55124 0.55652 0.79651 -3.44622995e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 1.85991 1.82366 3.37452 3.38195 1.82376 1.85991 1.82366 3.37449 3.38201 1.86033 1.82376 1.86033 1.83767 1.72845 1.93290 1.83766 1.72841 1.93283 1.72362 1.94914 1.83733 1.94904 1.72358 1.83735 2.98171 2.98170 2.98767 2.98771 3.21870 3.06458 3.16750 3.11567 0.08015 2.07223 1.98226 -2.30885 -0.04149 -1.95372 1.93993 0.02769 1.95486 0.04261 -0.02647 -1.93871 -0.08135 -2.07334 -1.98341 2.30779 0.00002 0.00004 0.00003 0.00005 0.00004 0.00002 0.00004 0.00003 0.00005 0.00003 0.00004 0.00003 -0.00001 -0.00007 0.00004 -0.00001 -0.00007 0.00004 -0.00002 0.00002 -0.00000 0.00002 -0.00002 -0.00000 0.00004 0.00004 0.00005 0.00005 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00002 0.00003 0.00001 0.00004 -0.00000 -0.00102 -0.00081 0.00002 0.00003 0.00000 -0.00112 -0.00068 0.00008 0.00003 0.00008 0.00001 0.00072 0.00041 0.00000 0.00073 0.00037 0.00072 0.00023 -0.00006 0.00019 0.00070 -0.00003 -0.00088 -0.00095 -0.00056 -0.00055 0.00019 -0.00006 0.00083 -0.00106 -0.00043 0.00010 -0.00015 0.00038 0.00135 0.00106 0.00193 0.00164 0.00018 -0.00006 -0.00035 -0.00059 -0.00076 -0.00129 -0.00102 -0.00155 -0.00002 -0.00000 0.00046 0.00040 -0.00002 -0.00001 -0.00001 0.00052 0.00031 -0.00005 -0.00002 -0.00005 0.00002 -0.00043 0.00023 0.00003 -0.00042 0.00025 -0.00035 0.00042 0.00009 0.00045 -0.00033 0.00007 0.00032 0.00035 0.00045 0.00043 -0.00004 -0.00009 -0.00042 0.00069 0.00038 0.00074 0.00036 0.00073 -0.00110 -0.00116 -0.00095 -0.00101 0.00036 0.00027 0.00017 0.00008 0.00035 -0.00000 0.00033 -0.00002 0.00002 -0.00001 -0.00056 -0.00041 0.00000 0.00001 -0.00001 -0.00059 -0.00037 0.00003 0.00000 0.00003 0.00003 0.00029 0.00064 0.00002 0.00031 0.00062 0.00037 0.00064 0.00003 0.00063 0.00037 0.00004 -0.00057 -0.00060 -0.00010 -0.00012 0.00015 -0.00015 0.00041 -0.00036 -0.00006 0.00084 0.00022 0.00111 0.00025 -0.00010 0.00099 0.00063 0.00054 0.00021 -0.00018 -0.00052 -0.00041 -0.00130 -0.00069 -0.00157 1.85993 1.82366 3.37396 3.38153 1.82376 1.85992 1.82366 3.37390 3.38164 1.86036 1.82376 1.86036 1.83769 1.72874 1.93355 1.83768 1.72871 1.93345 1.72399 1.94978 1.83737 1.94967 1.72395 1.83739 2.98114 2.98110 2.98757 2.98759 3.21885 3.06444 3.16791 3.11531 0.08010 2.07307 1.98248 -2.30773 -0.04123 -1.95382 1.94091 0.02832 1.95540 0.04282 -0.02665 -1.93922 -0.08176 -2.07463 -1.98410 2.30622 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000030 0.000977 0.000392 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.804853e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 4 5 5 5 6 7 7 11 2 3 8 11 11 6 9 12 7 8 10 12 0.9842 0.965 1.7857 1.7896 0.9651 0.9842 0.965 1.7857 1.7897 0.9844 0.9651 0.9844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 6 6 8 2 2 4 1 1 1 5 5 5 7 7 7 11 11 11 3 8 8 9 12 12 8 10 10 4 12 12 105.2906 99.033 110.7473 105.2899 99.0303 110.7432 98.7559 111.6773 105.2714 111.6718 98.7536 105.2722 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A13 A14 A15 A16 A17 A18 A19 1 5 1 5 1 5 1 2 6 8 12 2 6 8 11 7 7 11 11 7 7 6 2 12 8 6 2 12 -1 -1 -1 -1 -2 -2 -2 170.8394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.8388 171.181 171.1831 184.4178 175.5877 181.4844 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2 2 3 3 3 3 8 8 9 9 12 12 6 6 9 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 7 7 7 7 11 11 11 6 10 6 10 4 12 4 12 8 10 8 10 2 4 2 4.5925 118.7301 113.5753 -132.2871 -2.377 -111.9401 111.1496 1.5865 112.005 2.4416 -1.5165 -111.0799 -4.6609 -118.7934 -113.6412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0080198741 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 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9359,-.008,.0524;1.2947,-.7537,.0751;2.325,-.0491,-.826;.0174,-2.3337,-.7839;-1.936,.008,-.052;-1.2947,.7536,-.0749;.0075,1.9294,-.0889;.7584,1.2967,-.0429;-2.3244,.0488,.8267;-.0173,2.3339,.7833;-.0077,-1.9296,.0888;-.7585,-1.2967,.0426; 0.000000 0.983692 0.000000 0.961597 1.539430 0.000000 3.128682 2.205834 3.247448 0.000000 3.873337 3.321725 4.331075 3.136049 0.000000 3.321640 2.999953 3.782968 3.428649 0.983697 0.000000 2.737162 2.980371 3.135018 4.319357 2.733211 1.754596 0.000000 1.760022 2.122598 2.208731 3.778560 2.986744 2.124011 0.983005 0.000000 4.330491 3.782483 4.935382 3.708699 0.961620 1.539431 3.132544 3.437610 0.000000 3.135843 3.428683 3.708731 4.923746 3.128745 2.205852 0.961770 1.536266 3.247494 0.000000 2.733384 1.754779 3.132803 0.961977 2.737269 2.980443 3.863132 3.318602 3.134671 4.319701 0.000000 2.986733 2.124046 3.437857 1.536338 1.760086 2.122582 3.318443 3.005670 2.208515 3.778805 0.983033 0.000000 H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.6719,-.9713,-.1092;1.4951,-.0037,-.1209;2.0551,-1.1376,.7569;1.2183,2.0002,.7586;-1.672,.9712,.1089;-1.4951,.0036,.1208;-.9658,-1.6692,.1089;.0001,-1.5025,.0342;-2.0545,1.1374,-.7575;-1.2182,-2.0006,-.758;.9658,1.6693,-.1086;-.0001,1.5024,-.0339; 3.6765059 3.6518464 1.8719336 -19.12319 -19.12317 -19.12288 -19.12288 -1.02740 -1.01256 -1.01207 -0.99762 -0.53817 -0.53123 -0.52762 -0.52634 -0.42660 -0.40959 -0.40011 -0.38726 -0.32568 -0.32525 -0.32267 -0.31784 0.01656 0.06025 0.06240 0.09698 0.10787 0.12325 0.13831 0.15213 0.15538 0.16186 0.16646 0.18485 0.18733 0.21511 0.22779 0.23379 0.25759 0.26110 0.27238 0.28844 0.31004 0.33555 0.41442 0.45722 0.47868 0.49943 0.53581 0.54897 0.56555 0.61119 0.61223 0.63188 0.89748 0.95087 0.95513 0.96609 0.98088 0.99047 1.01964 1.03869 1.07142 1.08110 1.09566 1.12087 1.18403 1.20734 1.27731 1.28029 1.28686 1.29978 1.33955 1.36277 1.41984 1.42577 1.43313 1.47454 1.58961 1.60227 1.60949 1.62487 1.69464 1.71667 1.76584 1.80399 2.01512 2.02449 2.03361 2.05594 2.27813 2.32713 2.34034 2.39907 2.60220 2.61548 2.63030 2.66286 2.72248 2.74787 2.76449 2.77145 3.06343 3.09477 3.09762 3.11013 3.12402 3.13590 3.14441 3.20883 3.28061 3.30747 3.33958 3.35196 3.67769 3.69469 3.70898 3.74047 3.89458 3.89746 3.91080 3.93485 4.99607 4.99681 5.00381 5.03823 5.35889 5.39755 5.41510 5.43238 5.65128 5.66579 5.66922 5.69003 49.87640 49.89067 49.90025 49.94679 1-A. 0.0020 -0.0019 0.0006 0.0028 -27.9792 -29.8832 -24.1552 0.5598 13.6025 3.4274 -0.6400 -2.5440 3.1840 0.5598 13.6025 3.4274 0.0238 -0.0215 0.0002 -0.0023 -0.0120 0.0033 -0.0013 0.0065 0.0004 0.0001 -334.6615 -345.2144 -29.2119 4.4545 53.4441 -0.6523 30.6893 14.9657 3.8354 -111.9901 -51.0333 -52.0157 -7.9246 36.6606 0.3942 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9524,.0059,.0292;1.3345,-.7592,-.0087;2.4518,-.0292,-.7959;-.0449,-2.4784,-.7514;-1.9523,-.0058,-.0299;-1.3343,.7593,.0085;-.0038,1.9544,-.0567;.7583,1.333,-.0101;-2.4522,.0292,.7948;.0452,2.4779,.7526;.004,-1.9543,.0576;-.7581,-1.3329,.0104; 0.000000 0.984225 0.000000 0.965040 1.549503 0.000000 3.281835 2.325918 3.497757 0.000000 3.905162 3.372044 4.470243 3.204988 0.000000 3.372072 3.070610 3.950134 3.566849 0.984220 0.000000 2.762450 3.026094 3.242103 4.487121 2.764025 1.789685 0.000000 1.785718 2.170108 2.311067 3.965008 3.023214 2.169907 0.984444 0.000000 4.470779 3.950500 5.155895 3.804438 0.965042 1.549494 3.228984 3.557400 0.000000 3.204946 3.566602 3.804610 5.180219 3.281903 2.326018 0.965091 1.549521 3.497830 0.000000 2.763990 1.789649 3.228962 0.965091 2.762441 3.026051 3.910421 3.373406 3.242049 4.486536 0.000000 3.023163 2.169844 3.557100 1.549531 1.785704 2.170055 3.373402 3.067015 2.311005 3.964581 0.984446 0.000000 H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:.3571,1.9168,-.1052;-.5071,1.4477,-.0632;.3969,2.4495,.6985;-2.4598,.4312,.6876;-.3571,-1.9167,.106;.5071,-1.4477,.0635;1.9205,-.3507,.1078;1.4471,.5074,.0153;-.3971,-2.45,-.6974;2.4592,-.431,-.6888;-1.9204,.3507,-.1086;-1.447,-.5074,-.0155; 3.5770576 3.5615664 1.8169378 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= 140 140 140 140 140 MxSgAt= 12 MxSgA2= 12. 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= 136 RedAO= T EigKep= 5.11D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 140 140 140 140 140 MxSgAt= 12 MxSgA2= 12. 1 7.71150803e-04 -7.63882334e-04 2.17026381e-04 1 2 3 4 5 6 7 8 9 10 11 12 8 1 1 1 8 1 8 1 1 1 8 1 0.000597285 0.001698062 0.002627696 -0.000978282 -0.001677438 0.000090663 0.002466440 -0.000059877 -0.003250804 0.000456049 -0.002582513 -0.002835114 -0.000608756 -0.001702090 -0.002608801 0.000978683 0.001679241 -0.000089395 -0.001179885 0.000834717 -0.002724084 0.001843604 -0.001542023 0.000115242 -0.002456635 0.000058235 0.003231867 -0.000456126 0.002664385 0.003022732 0.001166161 -0.000900075 0.002521173 -0.001828536 0.001529376 -0.000101176 0.003250804 0.001839377 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -305.914618312288 -305.914621522174 -0.000003209886 -305.914621533237 -0.000000011063 -305.914621559754 -0.000000026516 -305.914621561351 -0.000000001598 -305.914621561376 -0.000000000025 -305.914621561393 -0.000000000017 -305.914621561 7 3.048512231127e+02 -1.005479552166e+03 2.537646180765e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1608066752 LenY= 1608046711 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4229.400S Thu Apr 20 23:05:38 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H O H H H O H -0.738473 0.432498 0.311360 0.309761 -0.738483 0.432518 -0.726056 0.410937 0.311340 0.309747 -0.726108 0.410958 -0.00000 -19.12370 -19.12370 -19.12351 -19.12351 -1.02384 -1.01053 -1.01027 -0.99734 -0.54080 -0.53150 -0.52825 -0.52381 -0.42576 -0.40708 -0.39801 -0.38162 -0.32660 -0.32565 -0.32162 -0.31918 0.01682 0.05976 0.06085 0.09348 0.10905 0.12289 0.14235 0.15104 0.15642 0.15834 0.15940 0.18695 0.19003 0.21093 0.23596 0.23808 0.24682 0.25593 0.27294 0.28105 0.28898 0.32565 0.39098 0.44027 0.48968 0.50303 0.51377 0.52870 0.55785 0.60529 0.61383 0.61395 0.90168 0.95961 0.95970 0.96336 0.97703 0.99180 1.02255 1.03829 1.06871 1.07885 1.08718 1.10521 1.19572 1.21528 1.26430 1.27996 1.28243 1.32168 1.32886 1.33287 1.40172 1.40320 1.42289 1.43616 1.57862 1.59226 1.61262 1.62388 1.69922 1.70823 1.78229 1.79277 2.01551 2.02061 2.02795 2.05021 2.25838 2.29736 2.30965 2.36641 2.57461 2.57981 2.58876 2.59588 2.71139 2.72251 2.72791 2.73110 3.06646 3.08293 3.08303 3.10754 3.12491 3.13361 3.14874 3.19668 3.28125 3.30781 3.32405 3.33999 3.66978 3.68741 3.70451 3.73028 3.88888 3.89456 3.89516 3.91910 4.97954 4.99228 4.99807 5.01593 5.33627 5.38986 5.39460 5.43000 5.63701 5.64824 5.65088 5.68269 49.86315 49.87983 49.88723 49.92832 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H O H H H O H -0.735060 0.421595 0.316582 0.317243 -0.735022 0.421576 -0.735396 0.415037 0.316583 0.317236 -0.735388 0.415014 -0.00000 -7.08913290e-04 -3.76758162e-04 1.54997930e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0018 -0.0010 0.0000 0.0020 -25.9797 -25.8574 -25.4773 -0.5232 -8.0765 11.3978 -0.2082 -0.0860 0.2941 -0.5232 -8.0765 11.3978 -0.0299 -0.0270 0.0000 -0.0067 0.0052 -0.0004 0.0131 0.0090 -0.0002 -0.0006 -314.5514 -314.3829 -30.4585 -5.9945 -64.6941 1.6897 66.8152 -8.1909 11.5901 -112.6977 -55.0209 -54.2996 14.2267 6.6968 -0.2414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -305.9146216 2.274E-9 4.403E-5 -0.7701129,-0.4021566,1.1722695,0.099061,-7.2173128,7.4087374 C01 [X(H8O4)] -0.0004983 -0.0006295 -0.0000125 0.000080001 0.000040793 0.000038766 -0.000032626 0.000071643 -0.000013866 0.000025020 -0.000049445 -0.000044103 -0.000022107 -0.000021847 -0.000022551 -0.000080741 -0.000042517 -0.000037485 0.000033943 -0.000069062 0.000014687 -0.000006918 0.000075786 -0.000030898 -0.000061641 -0.000046281 -0.000011387 -0.000024697 0.000049577 0.000043920 0.000020731 0.000021879 0.000021827 0.000009376 -0.000074987 0.000030397 0.000059658 0.000044462 0.000010692 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9524,.0059,.0292;1.3345,-.7592,-.0087;2.4518,-.0292,-.7959;-.0449,-2.4784,-.7514;-1.9523,-.0058,-.0299;-1.3343,.7593,.0085;-.0038,1.9544,-.0567;.7583,1.333,-.0101;-2.4522,.0292,.7948;.0452,2.4779,.7526;.004,-1.9543,.0576;-.7581,-1.3329,.0104; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-solo/ CONF2 water EM64L-G16RevC.01 30 C1[X(H8O4)] 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 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9524,.0059,.0292;1.3345,-.7592,-.0087;2.4518,-.0292,-.7959;-.0449,-2.4784,-.7514;-1.9523,-.0058,-.0299;-1.3343,.7593,.0085;-.0038,1.9544,-.0567;.7583,1.333,-.0101;-2.4522,.0292,.7948;.0452,2.4779,.7526;.004,-1.9543,.0576;-.7581,-1.3329,.0104; Optimization 4H2O-solo/ CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-solo/water/CONF2/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 4 5 5 5 6 7 7 11 2 3 8 11 11 6 9 12 7 8 10 12 0.9842 0.965 1.7857 1.7896 0.9651 0.9842 0.965 1.7857 1.7897 0.9844 0.9651 0.9844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 6 6 8 2 2 4 1 1 1 5 5 5 7 7 7 11 11 11 3 8 8 9 12 12 8 10 10 4 12 12 105.2906 99.033 110.7473 105.2899 99.0303 110.7432 98.7559 111.6773 105.2714 111.6718 98.7536 105.2722 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A13 A14 A15 A16 A17 A18 A19 A20 1 5 1 5 1 5 1 5 2 6 8 12 2 6 8 12 11 7 7 11 11 7 7 11 6 2 12 8 6 2 12 8 -1 -1 -1 -1 -2 -2 -2 -2 170.8394 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.8388 171.181 171.1831 184.4178 175.5877 181.4844 178.5149 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2 2 3 3 3 3 8 8 9 9 12 12 6 6 9 9 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 7 7 7 7 11 11 11 11 6 10 6 10 4 12 4 12 8 10 8 10 2 4 2 4 4.5925 118.7301 113.5753 -132.2871 -2.377 -111.9401 111.1496 1.5865 112.005 2.4416 -1.5165 -111.0799 -4.6609 -118.7934 -113.6412 132.2264 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00043 0.00154 0.00171 0.00353 0.00458 0.00738 0.00810 0.01011 0.01038 0.01204 0.01242 0.01428 0.01548 0.01727 0.01935 0.02021 0.02024 0.02032 0.05572 0.06273 0.06584 0.06843 0.43553 0.43682 0.45477 0.46274 0.52755 0.52762 0.52766 0.52767 Angle between quadratic step and forces= 55.02 degrees. 1 2 3 0.00295990 0.00000649 0.00000000 0.00000656 0.00000160 0.00000160 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 1.85991 1.82366 3.37452 3.38195 1.82376 1.85991 1.82366 3.37449 3.38201 1.86033 1.82376 1.86033 1.83767 1.72845 1.93290 1.83766 1.72841 1.93283 1.72362 1.94914 1.83733 1.94904 1.72358 1.83735 2.98171 2.98170 2.98767 2.98771 3.21870 3.06458 3.16750 3.11567 0.08015 2.07223 1.98226 -2.30885 -0.04149 -1.95372 1.93993 0.02769 1.95486 0.04261 -0.02647 -1.93871 -0.08135 -2.07334 -1.98341 2.30779 0.00002 0.00004 0.00003 0.00005 0.00004 0.00002 0.00004 0.00003 0.00005 0.00003 0.00004 0.00003 -0.00001 -0.00007 0.00004 -0.00001 -0.00007 0.00004 -0.00002 0.00002 -0.00000 0.00002 -0.00002 -0.00000 0.00004 0.00004 0.00005 0.00005 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00002 0.00003 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 -0.00018 0.00009 0.00292 0.00357 0.00008 -0.00017 0.00009 0.00295 0.00350 -0.00018 0.00008 -0.00019 -0.00051 -0.00351 0.00526 -0.00050 -0.00346 0.00533 -0.00123 0.00069 -0.00048 0.00079 -0.00119 -0.00050 0.00234 0.00235 0.00252 0.00249 -0.00096 0.00086 -0.00291 0.00292 -0.00048 -0.00025 -0.00076 -0.00053 -0.00905 -0.00826 -0.00447 -0.00369 0.00713 0.00792 0.00246 0.00325 0.00168 0.00136 0.00191 0.00160 -0.00018 0.00009 0.00292 0.00357 0.00008 -0.00017 0.00009 0.00295 0.00350 -0.00018 0.00008 -0.00019 -0.00051 -0.00351 0.00526 -0.00049 -0.00346 0.00534 -0.00123 0.00069 -0.00048 0.00079 -0.00119 -0.00050 0.00234 0.00235 0.00252 0.00248 -0.00096 0.00086 -0.00291 0.00292 -0.00048 -0.00025 -0.00076 -0.00053 -0.00905 -0.00826 -0.00447 -0.00369 0.00713 0.00792 0.00246 0.00325 0.00168 0.00136 0.00192 0.00160 1.85973 1.82375 3.37744 3.38551 1.82383 1.85973 1.82375 3.37744 3.38551 1.86015 1.82383 1.86015 1.83716 1.72494 1.93817 1.83716 1.72494 1.93817 1.72238 1.94983 1.83685 1.94983 1.72238 1.83685 2.98405 2.98405 2.99019 2.99019 3.21774 3.06544 3.16459 3.11859 0.07968 2.07198 1.98150 -2.30938 -0.05054 -1.96199 1.93546 0.02400 1.96198 0.05053 -0.02401 -1.93546 -0.07967 -2.07197 -1.98150 2.30939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000030 0.009285 0.002959 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.324056e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 140 A 136 A 136 208 140 20 20 140.9509511955 12 12 12 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) -0.0077012241 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.984225 0.000000 0.965040 1.549503 0.000000 3.281835 2.325918 3.497757 0.000000 3.905162 3.372044 4.470243 3.204988 0.000000 3.372072 3.070610 3.950134 3.566849 0.984220 0.000000 2.762450 3.026094 3.242103 4.487121 2.764025 1.789685 0.000000 1.785718 2.170108 2.311067 3.965008 3.023214 2.169907 0.984444 0.000000 4.470779 3.950500 5.155895 3.804438 0.965042 1.549494 3.228984 3.557400 0.000000 3.204946 3.566602 3.804610 5.180219 3.281903 2.326018 0.965091 1.549521 3.497830 0.000000 2.763990 1.789649 3.228962 0.965091 2.762441 3.026051 3.910421 3.373406 3.242049 4.486536 0.000000 3.023163 2.169844 3.557100 1.549531 1.785704 2.170055 3.373402 3.067015 2.311005 3.964581 0.984446 0.000000 H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:.3571,1.9168,-.1052;-.5071,1.4477,-.0632;.3969,2.4495,.6985;-2.4598,.4312,.6876;-.3571,-1.9167,.106;.5071,-1.4477,.0635;1.9205,-.3507,.1078;1.4471,.5074,.0153;-.3971,-2.45,-.6974;2.4592,-.431,-.6888;-1.9204,.3507,-.1086;-1.447,-.5074,-.0155; 3.5770576 3.5615664 1.8169378 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= 136 RedAO= T EigKep= 5.11D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 140 140 140 140 140 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -305.914621561395 -305.914621561 1 3.048512227579e+02 -1.005479551667e+03 2.537646179324e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1608066752 LenY= 1608046711 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. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111 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. 3633 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=47270717. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.95D-15 2.56D-09 XBig12= 1.68D+01 1.48D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.95D-15 2.56D-09 XBig12= 6.35D-01 1.94D-01. 36 vectors produced by pass 2 Test12= 5.95D-15 2.56D-09 XBig12= 4.23D-03 1.16D-02. 36 vectors produced by pass 3 Test12= 5.95D-15 2.56D-09 XBig12= 8.86D-06 5.72D-04. 36 vectors produced by pass 4 Test12= 5.95D-15 2.56D-09 XBig12= 1.13D-08 1.89D-05. 16 vectors produced by pass 5 Test12= 5.95D-15 2.56D-09 XBig12= 1.06D-11 6.38D-07. 3 vectors produced by pass 6 Test12= 5.95D-15 2.56D-09 XBig12= 5.59D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 199 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 41.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 43.628 0.027 43.667 -0.132 1.230 37.826 40.119 -0.021 40.122 -0.886 1.825 36.237 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1237.100S Thu Apr 20 23:11:20 2023 -19.12370 -19.12370 -19.12351 -19.12351 -1.02384 -1.01053 -1.01027 -0.99734 -0.54080 -0.53150 -0.52825 -0.52381 -0.42576 -0.40708 -0.39801 -0.38162 -0.32660 -0.32565 -0.32162 -0.31918 0.01682 0.05976 0.06085 0.09348 0.10905 0.12289 0.14235 0.15104 0.15642 0.15834 0.15940 0.18695 0.19003 0.21093 0.23596 0.23808 0.24682 0.25593 0.27294 0.28105 0.28898 0.32565 0.39098 0.44027 0.48968 0.50303 0.51377 0.52870 0.55785 0.60529 0.61383 0.61395 0.90168 0.95961 0.95970 0.96336 0.97703 0.99180 1.02255 1.03829 1.06871 1.07885 1.08718 1.10521 1.19572 1.21528 1.26430 1.27996 1.28243 1.32168 1.32886 1.33287 1.40172 1.40320 1.42289 1.43616 1.57862 1.59226 1.61262 1.62388 1.69922 1.70823 1.78229 1.79277 2.01551 2.02061 2.02795 2.05021 2.25838 2.29736 2.30965 2.36641 2.57461 2.57981 2.58876 2.59588 2.71139 2.72251 2.72791 2.73110 3.06646 3.08293 3.08303 3.10754 3.12491 3.13361 3.14874 3.19668 3.28125 3.30781 3.32405 3.33999 3.66978 3.68741 3.70451 3.73028 3.88888 3.89456 3.89516 3.91910 4.97954 4.99228 4.99807 5.01593 5.33627 5.38986 5.39460 5.43000 5.63701 5.64824 5.65088 5.68269 49.86315 49.87983 49.88723 49.92832 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H O H H H O H -0.735060 0.421595 0.316582 0.317243 -0.735022 0.421576 -0.735396 0.415037 0.316582 0.317236 -0.735388 0.415014 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 O O O O 0.003118 0.003136 -0.003123 -0.003131 0.00000 -7.09020137e-04 -3.76719470e-04 1.54663609e-05 4.36279712e+01 2.72884700e-02 4.36666118e+01 -1.32380449e-01 1.23001636e+00 3.78260321e+01 -23.1066 -0.0010 0.0009 0.0010 8.5983 22.9765 40.1199 75.5446 201.6780 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.1192 75.4876 201.6516 212.4047 216.2844 233.1929 237.2336 245.5358 262.1185 277.4091 401.8034 414.0758 468.9501 495.2639 599.6726 721.0840 756.7352 874.4041 1607.3843 1609.3208 1622.6602 1623.6285 3347.9062 3403.2136 3407.3511 3451.2807 3830.6588 3832.0753 3832.5056 3833.8619 4.5780 8.6727 6.5283 6.2496 6.3724 5.4704 1.0446 1.0781 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0.796549e+00 -0.098788 -0.227467 9 0.740232e+00 -0.130632 -0.300792 10 0.694005e+00 -0.158637 -0.365276 11 0.443004e+00 -0.353592 -0.814176 12 0.425963e+00 -0.370628 -0.853403 13 0.360002e+00 -0.443695 -1.021645 14 0.333241e+00 -0.477241 -1.098888 15 0.249086e+00 -0.603652 -1.389959 0.805116e+03 2.905858 6.690986 1 0.568134e+01 0.754451 1.737187 2 0.327544e+01 0.515269 1.186451 3 0.160748e+01 0.206145 0.474666 4 0.155957e+01 0.193005 0.444410 5 0.154355e+01 0.188520 0.434084 6 0.148050e+01 0.170407 0.392377 7 0.146688e+01 0.166396 0.383141 8 0.144047e+01 0.158505 0.364972 9 0.139328e+01 0.144037 0.331658 10 0.135536e+01 0.132055 0.304068 11 0.116802e+01 0.067451 0.155311 12 0.115684e+01 0.063275 0.145696 13 0.111612e+01 0.047710 0.109857 14 0.110087e+01 0.041738 0.096105 15 0.105861e+01 0.024735 0.056955 0.100000e+01 0.000000 0.000000 0.240345e+08 7.380835 16.995000 0.180391e+06 5.256214 12.102881 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0018 -0.0010 0.0000 0.0020 -25.9797 -25.8574 -25.4773 -0.5232 -8.0765 11.3978 -0.2082 -0.0860 0.2941 -0.5232 -8.0765 11.3978 -0.0299 -0.0270 0.0000 -0.0067 0.0052 -0.0004 0.0131 0.0090 -0.0002 -0.0006 -314.5514 -314.3829 -30.4585 -5.9945 -64.6941 1.6897 66.8152 -8.1909 11.5901 -112.6977 -55.0209 -54.2996 14.2267 6.6968 -0.2414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -305.9146216 1.14E-9 4.403E-5 0.0959912 0.1060316 -305.80859 -305.8076458 -305.8524216 -0.7701128,-0.4021568,1.1722696,0.099061,-7.2173126,7.4087374 C01 [X(H8O4)] -0.0004983 -0.0006296 -0.0000125 -1.1389719 0.0010613 -0.0290888 -0.013122 -1.092259 0.1105058 -0.0427623 0.0813537 -0.671548 0.7512975 0.3176746 0.0074532 0.2989268 0.6949871 -0.0473804 -0.0013248 -0.0625824 0.3642726 0.4085282 -0.0171045 0.0229326 0.0131592 0.3757002 -0.0737086 0.0518378 -0.0325097 0.3101562 0.3737427 -0.0106375 -0.0773114 0.0221892 0.4059612 -0.0232114 -0.0334208 -0.0568144 0.3134751 -1.1388872 0.0010243 -0.0294166 -0.0131815 -1.0922513 0.1104917 -0.0431163 0.081344 -0.671596 0.7512587 0.3176967 0.0077409 0.2989211 0.6949589 -0.0471365 -0.0010292 -0.0623202 0.3642815 -1.0898734 0.0145636 0.1364345 0.0027594 -1.1382233 0.0367474 0.1095725 0.0535424 -0.6731563 0.6952997 -0.3056131 -0.0605384 -0.3239272 0.753774 -0.0031175 -0.0840335 0.0167938 0.3568528 0.4084617 -0.0170778 0.0229919 0.0132143 0.3757162 -0.0736902 0.051903 -0.0325057 0.3102166 0.3737233 -0.0105725 -0.0773246 0.0222196 0.4060269 -0.0231568 -0.0334188 -0.056735 0.3134129 -1.0899429 0.0146682 0.1364228 0.0028456 -1.1381602 0.0370804 0.1095565 0.0539519 -0.6731903 0.6953637 -0.3056831 -0.0602961 -0.3240045 0.7537693 -0.0034239 -0.0837641 0.0164815 0.356823 43.5735244|0.0692319|43.5973869|-1.4094538|0.4985393|37.9497038 0.000080000 0.000040800 0.000038774 -0.000032631 0.000071638 -0.000013865 0.000025025 -0.000049444 -0.000044111 -0.000022109 -0.000021843 -0.000022542 -0.000080731 -0.000042502 -0.000037473 0.000033924 -0.000069080 0.000014686 -0.000006924 0.000075791 -0.000030912 -0.000061630 -0.000046295 -0.000011387 -0.000024692 0.000049581 0.000043910 0.000020730 0.000021887 0.000021841 0.000009369 -0.000074981 0.000030387 0.000059669 0.000044449 0.000010692 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9524,.0059,.0292;1.3345,-.7592,-.0087;2.4518,-.0292,-.7959;-.0449,-2.4784,-.7514;-1.9523,-.0058,-.0299;-1.3343,.7593,.0085;-.0038,1.9544,-.0567;.7583,1.333,-.0101;-2.4522,.0292,.7948;.0452,2.4779,.7526;.004,-1.9543,.0576;-.7581,-1.3329,.0104; Gaussian 16 20-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 C1[X(H8O4)] RB3LYP 6-311+G(d,p) SP #PB3LYP 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 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9524,.0059,.0292;1.3345,-.7592,-.0087;2.4518,-.0292,-.7959;-.0449,-2.4784,-.7514;-1.9523,-.0058,-.0299;-1.3343,.7593,.0085;-.0038,1.9544,-.0567;.7583,1.333,-.0101;-2.4522,.0292,.7948;.0452,2.4779,.7526;.004,-1.9543,.0576;-.7581,-1.3329,.0104; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-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 4H2O-solo/ CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 140 A 136 A 136 208 140 20 20 140.9509511955 12 12 12 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) -0.0077012241 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.984225 0.000000 0.965040 1.549503 0.000000 3.281835 2.325918 3.497757 0.000000 3.905162 3.372044 4.470243 3.204988 0.000000 3.372072 3.070610 3.950134 3.566849 0.984220 0.000000 2.762450 3.026094 3.242103 4.487121 2.764025 1.789685 0.000000 1.785718 2.170108 2.311067 3.965008 3.023214 2.169907 0.984444 0.000000 4.470779 3.950500 5.155895 3.804438 0.965042 1.549494 3.228984 3.557400 0.000000 3.204946 3.566602 3.804610 5.180219 3.281903 2.326018 0.965091 1.549521 3.497830 0.000000 2.763990 1.789649 3.228962 0.965091 2.762441 3.026051 3.910421 3.373406 3.242049 4.486536 0.000000 3.023163 2.169844 3.557100 1.549531 1.785704 2.170055 3.373402 3.067015 2.311005 3.964581 0.984446 0.000000 H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:.3571,1.9168,-.1052;-.5071,1.4477,-.0632;.3969,2.4495,.6985;-2.4598,.4312,.6876;-.3571,-1.9167,.106;.5071,-1.4477,.0635;1.9205,-.3507,.1078;1.4471,.5074,.0153;-.3971,-2.45,-.6974;2.4592,-.431,-.6888;-1.9204,.3507,-.1086;-1.447,-.5074,-.0155; 3.5770576 3.5615664 1.8169378 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= 136 RedAO= T EigKep= 5.11D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 140 140 140 140 140 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -305.914621561394 -305.914621561 1 3.048512232899e+02 -1.005479551789e+03 2.537646175224e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1608066752 LenY= 1608046711 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. PT45.800S Thu Apr 20 23:11:32 2023 -19.12370 -19.12370 -19.12351 -19.12351 -1.02384 -1.01053 -1.01027 -0.99734 -0.54080 -0.53150 -0.52825 -0.52381 -0.42576 -0.40708 -0.39801 -0.38162 -0.32660 -0.32565 -0.32162 -0.31918 0.01682 0.05976 0.06085 0.09348 0.10905 0.12289 0.14235 0.15104 0.15642 0.15834 0.15940 0.18695 0.19003 0.21093 0.23596 0.23808 0.24682 0.25593 0.27294 0.28105 0.28898 0.32565 0.39098 0.44027 0.48968 0.50303 0.51377 0.52870 0.55785 0.60529 0.61383 0.61395 0.90168 0.95961 0.95970 0.96336 0.97703 0.99180 1.02255 1.03829 1.06871 1.07885 1.08718 1.10521 1.19572 1.21528 1.26430 1.27996 1.28243 1.32168 1.32886 1.33287 1.40172 1.40320 1.42289 1.43616 1.57862 1.59226 1.61262 1.62388 1.69922 1.70823 1.78229 1.79277 2.01551 2.02061 2.02795 2.05021 2.25838 2.29736 2.30965 2.36641 2.57461 2.57981 2.58876 2.59588 2.71139 2.72251 2.72791 2.73110 3.06646 3.08293 3.08303 3.10754 3.12491 3.13361 3.14874 3.19668 3.28125 3.30781 3.32405 3.33999 3.66978 3.68741 3.70451 3.73028 3.88888 3.89456 3.89516 3.91910 4.97954 4.99228 4.99807 5.01593 5.33627 5.38986 5.39460 5.43000 5.63701 5.64824 5.65088 5.68269 49.86315 49.87983 49.88723 49.92832 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H O H H H O H -0.735060 0.421595 0.316582 0.317243 -0.735022 0.421576 -0.735396 0.415037 0.316583 0.317236 -0.735388 0.415014 -0.00000 -0.0018 -0.0010 0.0000 0.0020 -25.9797 -25.8574 -25.4773 -0.5232 -8.0765 11.3978 -0.2082 -0.0860 0.2941 -0.5232 -8.0765 11.3978 -0.0299 -0.0270 0.0000 -0.0067 0.0052 -0.0004 0.0131 0.0090 -0.0002 -0.0006 -314.5514 -314.3829 -30.4585 -5.9945 -64.6941 1.6897 66.8152 -8.1909 11.5901 -112.6977 -55.0209 -54.2996 14.2267 6.6968 -0.2414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 20-Apr-2023 0 Wavefunction 4H2O-solo/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-305.9146216 RMSD=1.657e-09 Dipole=-0.0004983,-0.0006294,-0.0000125 Quadrupole=-0.7701129,-0.4021566,1.1722696,0.0990608,-7.2173128,7.4087373 PG=C01 [X(H8O4)] 0 1.9524360533 0.0058815204 0.0291626748 0 1.3344760417 -0.7592250525 -0.0087239988 0 2.4518003236 -0.0292102381 -0.79588663 0 -0.0449469946 -2.4784082529 -0.7513524869 0 -1.9522617819 -0.0058418801 -0.0298838164 0 -1.3343349979 0.7592606276 0.0085090997 0 -0.0038136751 1.9544299425 -0.0567220972 0 0.7582684056 1.332986638 -0.0101381109 0 -2.452233608 0.0292064157 0.7948009995 0 0.0451856693 2.4778650385 0.7526075662 0 0.0039824229 -1.9543133509 0.057554511 0 -0.7580762023 -1.3328822457 0.0103975473 Gaussian 16 20-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 C1[X(H8O4)] 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 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9524,.0059,.0292;1.3345,-.7592,-.0087;2.4518,-.0292,-.7959;-.0449,-2.4784,-.7514;-1.9523,-.0058,-.0299;-1.3343,.7593,.0085;-.0038,1.9544,-.0567;.7583,1.333,-.0101;-2.4522,.0292,.7948;.0452,2.4779,.7526;.004,-1.9543,.0576;-.7581,-1.3329,.0104; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-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 4H2O-solo/ CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 140 A 136 A 136 208 140 20 20 140.9509511955 12 12 12 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) -0.0077012241 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.984225 0.000000 0.965040 1.549503 0.000000 3.281835 2.325918 3.497757 0.000000 3.905162 3.372044 4.470243 3.204988 0.000000 3.372072 3.070610 3.950134 3.566849 0.984220 0.000000 2.762450 3.026094 3.242103 4.487121 2.764025 1.789685 0.000000 1.785718 2.170108 2.311067 3.965008 3.023214 2.169907 0.984444 0.000000 4.470779 3.950500 5.155895 3.804438 0.965042 1.549494 3.228984 3.557400 0.000000 3.204946 3.566602 3.804610 5.180219 3.281903 2.326018 0.965091 1.549521 3.497830 0.000000 2.763990 1.789649 3.228962 0.965091 2.762441 3.026051 3.910421 3.373406 3.242049 4.486536 0.000000 3.023163 2.169844 3.557100 1.549531 1.785704 2.170055 3.373402 3.067015 2.311005 3.964581 0.984446 0.000000 H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:.3571,1.9168,-.1052;-.5071,1.4477,-.0632;.3969,2.4495,.6985;-2.4598,.4312,.6876;-.3571,-1.9167,.106;.5071,-1.4477,.0635;1.9205,-.3507,.1078;1.4471,.5074,.0153;-.3971,-2.45,-.6974;2.4592,-.431,-.6888;-1.9204,.3507,-.1086;-1.447,-.5074,-.0155; 3.5770576 3.5615664 1.8169378 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= 136 RedAO= T EigKep= 5.11D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 140 140 140 140 140 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -305.914621561394 -305.914621561 1 3.048512232899e+02 -1.005479551789e+03 2.537646175224e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1608066752 LenY= 1608046711 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. 1 Singlet-A 8.0906 153.24 0.0000 0.000 17 23 0.10367 19 22 -0.11536 20 21 0.68649 -305.617296065 2 Singlet-A 8.1510 152.11 0.1629 0.000 19 21 0.68286 20 22 -0.13751 3 Singlet-A 8.2296 150.66 0.0000 0.000 17 22 -0.10500 18 21 0.68586 19 23 0.11079 4 Singlet-A 8.2983 149.41 0.2182 0.000 17 21 0.67912 18 22 -0.11090 20 23 0.14513 5 Singlet-A 9.3073 133.21 0.0117 0.000 17 24 0.13304 18 23 -0.18555 19 21 0.16703 20 22 0.63941 6 Singlet-A 9.3471 132.64 0.0238 0.000 17 21 -0.18490 18 22 -0.24299 19 24 -0.15383 20 23 0.61033 7 Singlet-A 9.3523 132.57 0.0000 0.000 16 21 -0.10060 17 22 -0.15543 17 23 -0.15006 18 21 -0.11102 18 24 0.11392 19 22 0.50241 19 23 0.36024 20 21 0.12010 20 24 -0.11626 8 Singlet-A 9.3777 132.21 0.0000 0.000 16 21 -0.19170 17 22 -0.31073 17 23 0.18705 18 21 -0.10558 19 22 -0.36329 19 23 0.37290 20 24 -0.14734 9 Singlet-A 9.5715 129.53 0.0466 0.000 18 22 0.60354 18 23 0.17405 20 23 0.27471 10 Singlet-A 9.5753 129.48 0.0000 0.000 16 21 0.13715 17 22 -0.27701 17 23 0.51585 19 22 0.26335 19 23 -0.21872 11 Singlet-A 9.6148 128.95 0.0000 0.000 16 21 0.12180 17 22 0.47955 17 23 0.34660 19 23 0.34792 12 Singlet-A 9.6212 128.87 0.0406 0.000 18 22 -0.16721 18 23 0.62787 20 22 0.21236 13 Singlet-A 9.8397 126.00 0.0000 0.000 16 21 0.63535 17 22 -0.15532 17 23 -0.14426 19 23 0.15511 14 Singlet-A 10.2020 121.53 0.0620 0.000 15 21 0.66942 16 23 0.16752 15 Singlet-A 10.3460 119.84 0.0000 0.000 17 22 -0.16611 19 23 0.13748 20 24 0.65800 16 Singlet-A 10.3718 119.54 0.0588 0.000 14 21 -0.22394 16 22 -0.15036 18 22 -0.11561 19 24 0.60243 20 23 0.12785 17 Singlet-A 10.4650 118.48 0.0000 0.000 17 23 0.12610 18 24 0.61749 19 22 -0.11120 19 25 -0.23968 18 Singlet-A 10.4785 118.32 0.0445 0.000 14 21 0.32554 16 22 0.10343 17 24 0.47254 18 23 0.11523 18 25 -0.10961 19 24 0.21260 20 25 -0.22952 19 Singlet-A 10.5067 118.01 0.1543 0.000 14 21 0.52278 16 22 0.12724 17 24 -0.31773 19 24 0.13886 20 25 0.23557 20 Singlet-A 10.6644 116.26 0.0052 0.000 17 24 0.30530 18 25 -0.25560 19 24 -0.10195 20 25 0.54529 PT1344.700S Thu Apr 20 23:17:18 2023 -19.12370 -19.12370 -19.12351 -19.12351 -1.02384 -1.01053 -1.01027 -0.99734 -0.54080 -0.53150 -0.52825 -0.52381 -0.42576 -0.40708 -0.39801 -0.38162 -0.32660 -0.32565 -0.32162 -0.31918 0.01682 0.05976 0.06085 0.09348 0.10905 0.12289 0.14235 0.15104 0.15642 0.15834 0.15940 0.18695 0.19003 0.21093 0.23596 0.23808 0.24682 0.25593 0.27294 0.28105 0.28898 0.32565 0.39098 0.44027 0.48968 0.50303 0.51377 0.52870 0.55785 0.60529 0.61383 0.61395 0.90168 0.95961 0.95970 0.96336 0.97703 0.99180 1.02255 1.03829 1.06871 1.07885 1.08718 1.10521 1.19572 1.21528 1.26430 1.27996 1.28243 1.32168 1.32886 1.33287 1.40172 1.40320 1.42289 1.43616 1.57862 1.59226 1.61262 1.62388 1.69922 1.70823 1.78229 1.79277 2.01551 2.02061 2.02795 2.05021 2.25838 2.29736 2.30965 2.36641 2.57461 2.57981 2.58876 2.59588 2.71139 2.72251 2.72791 2.73110 3.06646 3.08293 3.08303 3.10754 3.12491 3.13361 3.14874 3.19668 3.28125 3.30781 3.32405 3.33999 3.66978 3.68741 3.70451 3.73028 3.88888 3.89456 3.89516 3.91910 4.97954 4.99228 4.99807 5.01593 5.33627 5.38986 5.39460 5.43000 5.63701 5.64824 5.65088 5.68269 49.86315 49.87983 49.88723 49.92832 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H O H H H O H -0.735060 0.421595 0.316582 0.317243 -0.735022 0.421576 -0.735396 0.415037 0.316583 0.317236 -0.735388 0.415014 -0.00000 -0.0018 -0.0010 0.0000 0.0020 -25.9797 -25.8574 -25.4773 -0.5232 -8.0765 11.3978 -0.2082 -0.0860 0.2941 -0.5232 -8.0765 11.3978 -0.0299 -0.0270 0.0000 -0.0067 0.0052 -0.0004 0.0131 0.0090 -0.0002 -0.0006 -314.5514 -314.3829 -30.4585 -5.9945 -64.6941 1.6897 66.8152 -8.1909 11.5901 -112.6977 -55.0209 -54.2996 14.2267 6.6968 -0.2414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 20-Apr-2023 0 Electronic spectrum 4H2O-solo/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-305.9146216 RMSD=1.657e-09 PG=C01 [X(H8O4)] 0 1.9524360533 0.0058815204 0.0291626748 0 1.3344760417 -0.7592250525 -0.0087239988 0 2.4518003236 -0.0292102381 -0.79588663 0 -0.0449469946 -2.4784082529 -0.7513524869 0 -1.9522617819 -0.0058418801 -0.0298838164 0 -1.3343349979 0.7592606276 0.0085090997 0 -0.0038136751 1.9544299425 -0.0567220972 0 0.7582684056 1.332986638 -0.0101381109 0 -2.452233608 0.0292064157 0.7948009995 0 0.0451856693 2.4778650385 0.7526075662 0 0.0039824229 -1.9543133509 0.057554511 0 -0.7580762023 -1.3328822457 0.0103975473 Gaussian 16 20-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 C1[X(H8O4)] 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 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9524,.0059,.0292;1.3345,-.7592,-.0087;2.4518,-.0292,-.7959;-.0449,-2.4784,-.7514;-1.9523,-.0058,-.0299;-1.3343,.7593,.0085;-.0038,1.9544,-.0567;.7583,1.333,-.0101;-2.4522,.0292,.7948;.0452,2.4779,.7526;.004,-1.9543,.0576;-.7581,-1.3329,.0104; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-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 4H2O-solo/ CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 252 A 228 A 228 320 252 20 20 140.9509511955 12 12 12 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) -0.0077012241 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.984225 0.000000 0.965040 1.549503 0.000000 3.281835 2.325918 3.497757 0.000000 3.905162 3.372044 4.470243 3.204988 0.000000 3.372072 3.070610 3.950134 3.566849 0.984220 0.000000 2.762450 3.026094 3.242103 4.487121 2.764025 1.789685 0.000000 1.785718 2.170108 2.311067 3.965008 3.023214 2.169907 0.984444 0.000000 4.470779 3.950500 5.155895 3.804438 0.965042 1.549494 3.228984 3.557400 0.000000 3.204946 3.566602 3.804610 5.180219 3.281903 2.326018 0.965091 1.549521 3.497830 0.000000 2.763990 1.789649 3.228962 0.965091 2.762441 3.026051 3.910421 3.373406 3.242049 4.486536 0.000000 3.023163 2.169844 3.557100 1.549531 1.785704 2.170055 3.373402 3.067015 2.311005 3.964581 0.984446 0.000000 H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:.3571,1.9168,-.1052;-.5071,1.4477,-.0632;.3969,2.4495,.6985;-2.4598,.4312,.6876;-.3571,-1.9167,.106;.5071,-1.4477,.0635;1.9205,-.3507,.1078;1.4471,.5074,.0153;-.3971,-2.45,-.6974;2.4592,-.431,-.6888;-1.9204,.3507,-.1086;-1.447,-.5074,-.0155; 3.5770576 3.5615664 1.8169378 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= 228 RedAO= T EigKep= 3.60D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 252 252 252 252 252 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -305.917724470604 -305.925791382653 -0.008066912049 -305.925831627197 -0.000040244544 -305.925839882125 -0.000008254928 -305.925844539792 -0.000004657668 -305.925844571687 -0.000000031895 -305.925844571730 -0.000000000043 -305.925844571796 -0.000000000065 -305.925844571793 0.000000000002 -305.925844572 9 3.048243401730e+02 -1.005543781154e+03 2.538445069939e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1310601403 LenY= 1310537458 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. PT319S Thu Apr 20 23:18:46 2023 -19.12347 -19.12346 -19.12326 -19.12326 -1.02274 -1.00940 -1.00914 -0.99615 -0.53962 -0.53029 -0.52701 -0.52263 -0.42587 -0.40734 -0.39822 -0.38204 -0.32684 -0.32585 -0.32185 -0.31946 0.01569 0.05786 0.05941 0.09140 0.10742 0.12263 0.14178 0.14843 0.15456 0.15742 0.15830 0.18553 0.18844 0.21026 0.23194 0.23650 0.24294 0.25425 0.27079 0.27889 0.28236 0.31707 0.38160 0.42551 0.45420 0.48689 0.49320 0.49927 0.50986 0.52562 0.53960 0.56298 0.58865 0.60867 0.66609 0.69055 0.69249 0.72688 0.72864 0.75540 0.76065 0.79474 0.81473 0.82442 0.83368 0.84160 0.87584 0.88628 0.89848 0.94229 0.94622 0.97835 0.98158 1.01426 1.02946 1.03101 1.03934 1.06824 1.08463 1.09992 1.10177 1.12447 1.12579 1.13167 1.22156 1.22420 1.24026 1.24766 1.26992 1.29050 1.30755 1.36084 1.38929 1.39930 1.48051 1.50555 1.55717 1.55968 1.56828 1.57259 1.61588 1.62733 1.62950 1.67320 1.75878 1.86513 1.87911 1.93545 2.17576 2.17630 2.18550 2.32918 2.66247 2.70838 2.72501 2.75272 2.76019 2.76837 2.81860 2.85935 3.04644 3.08381 3.11760 3.14311 3.15034 3.21796 3.23990 3.26125 3.30233 3.30270 3.32803 3.39927 3.41798 3.43162 3.46058 3.47390 3.51732 3.51826 3.52984 3.60466 3.75985 3.76298 3.81587 3.81984 3.99698 4.02055 4.04634 4.05100 4.12333 4.13038 4.19214 4.21532 4.28586 4.31092 4.33027 4.35811 4.62876 4.63071 4.64830 4.65440 4.83966 4.84352 4.85146 4.86867 5.01872 5.02457 5.03503 5.05224 5.13373 5.14370 5.14705 5.17498 5.26264 5.27202 5.27313 5.29599 5.33252 5.34638 5.36398 5.37645 5.38022 5.41162 5.42640 5.45005 5.58274 5.58320 5.58553 5.59822 5.62610 5.69980 5.70341 5.72269 5.77019 5.79450 5.81480 5.89979 6.89878 6.95518 6.96566 6.99028 6.99566 7.02509 7.04189 7.10056 14.35504 14.36651 14.36887 14.37412 14.38650 14.38975 14.39381 14.40205 14.44538 14.44950 14.45333 14.46700 14.66709 14.66963 14.67180 14.67923 15.05749 15.06341 15.06400 15.07165 49.99849 50.00710 50.00921 50.00937 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H O H H H O H -0.777368 0.488437 0.288384 0.291441 -0.777358 0.488417 -0.780316 0.489433 0.288388 0.291434 -0.780346 0.489455 -0.00000 -0.0017 -0.0009 0.0000 0.0019 -25.6846 -25.5800 -25.2499 -0.4996 -7.7483 10.8829 -0.1798 -0.0752 0.2549 -0.4996 -7.7483 10.8829 -0.0288 -0.0259 -0.0000 -0.0064 0.0050 -0.0004 0.0126 0.0087 -0.0002 -0.0004 -312.7338 -312.6876 -29.9145 -7.4492 -62.5893 3.3152 64.5071 -7.7959 11.0109 -112.1322 -54.1860 -53.4974 13.5125 6.5548 -0.2399 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 20-Apr-2023 0 Single Point 4H2O-solo/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-305.9258446 RMSD=7.577e-10 Dipole=-0.0004715,-0.0005968,-0.0000097 Quadrupole=-0.729565,-0.3715572,1.1011223,0.0970994,-6.8872673,7.1016486 PG=C01 [X(H8O4)] 0 1.9524360533 0.0058815204 0.0291626748 0 1.3344760417 -0.7592250525 -0.0087239988 0 2.4518003236 -0.0292102381 -0.79588663 0 -0.0449469946 -2.4784082529 -0.7513524869 0 -1.9522617819 -0.0058418801 -0.0298838164 0 -1.3343349979 0.7592606276 0.0085090997 0 -0.0038136751 1.9544299425 -0.0567220972 0 0.7582684056 1.332986638 -0.0101381109 0 -2.452233608 0.0292064157 0.7948009995 0 0.0451856693 2.4778650385 0.7526075662 0 0.0039824229 -1.9543133509 0.057554511 0 -0.7580762023 -1.3328822457 0.0103975473