Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF54 gas 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 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:-.9738,1.5734,-.7169;-.8407,1.5895,.2401;-.0737,1.6786,-1.1055;2.1147,1.564,-.8771;-1.9791,-1.3892,1.542;-1.9565,-1.3125,.5602;-1.569,-.9214,-1.0651;-1.3926,.0665,-.9996;-1.5892,-2.2419,1.743;-2.2244,-1.0379,-1.7554;1.5655,1.4946,-1.6635;1.5554,.5315,-1.8366;1.344,-1.2716,-1.4758;1.6195,-1.1201,-.5605;.3813,-1.3524,-1.4361;-.4276,.6869,2.0824;-.6774,1.13,2.8945;-1.0282,-.0945,1.9799;2.0258,-.037,1.0694;1.2063,.2503,1.5127;2.6219,-.3233,1.7613; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071361/Gau-25935.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071361/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF54/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF54 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 4 5 5 5 6 7 7 11 12 13 13 14 16 16 16 19 19 2 3 8 11 11 6 9 18 7 8 10 12 13 14 15 19 17 18 20 20 21 0.9664 0.9861 1.5894 1.7413 0.9617 0.985 0.9589 1.665 1.716 1.0057 0.9589 0.9786 1.851 0.9678 0.9669 1.9987 0.9582 0.9909 1.7847 0.9749 0.9571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 6 6 8 3 3 4 11 12 12 14 13 17 17 18 14 14 20 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 14 16 16 16 19 19 19 3 8 8 9 18 18 8 10 10 4 12 12 13 14 15 15 19 18 20 20 20 21 21 105.2358 103.1955 105.7566 105.5974 100.8691 113.8361 101.6425 119.9825 106.6262 105.5452 98.6836 102.8041 157.7346 89.9606 101.7224 104.9311 156.0566 107.1165 128.4887 109.2063 111.0759 123.6413 106.4403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 5 1 5 16 1 5 1 5 16 3 6 8 18 20 3 6 8 18 20 11 7 7 16 19 11 7 7 16 19 15 19 12 1 3 15 19 12 1 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.0391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.0124 177.089 171.5423 173.2258 185.2172 184.7819 171.6408 184.2491 186.4973 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 3 3 2 2 8 8 9 9 18 18 6 6 9 9 3 4 11 11 12 15 13 13 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 12 12 13 13 14 14 16 16 16 16 7 7 7 7 11 11 11 11 7 7 7 7 16 16 16 16 12 12 13 13 14 14 19 19 19 19 19 19 6 10 6 10 4 12 4 12 8 10 8 10 17 20 17 20 13 13 14 15 19 19 20 21 14 21 14 21 17.3044 144.3218 126.3423 -106.6403 -4.0942 100.3916 -109.8891 -5.4033 -142.2823 101.082 -26.584 -143.2197 146.6521 -68.0337 -102.3854 42.9289 -56.5043 51.7195 -31.3211 73.9272 15.2446 -86.8828 75.9645 -155.6631 172.9851 36.5546 39.4593 -96.9712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 394.0484930028 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= 3.02D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 29 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00139 0.00238 0.00358 0.00417 0.00568 0.00659 0.00934 0.01042 0.01540 0.01746 0.02080 0.02339 0.02691 0.02953 0.03072 0.03524 0.03740 0.04172 0.05121 0.05452 0.05596 0.05851 0.06435 0.06638 0.07269 0.07602 0.08043 0.08615 0.09048 0.09435 0.09873 0.10919 0.11646 0.12028 0.12658 0.13029 0.14482 0.15561 0.17594 0.19904 0.41861 0.46928 0.48703 0.49114 0.50882 0.51261 0.52252 0.54226 0.54711 0.55182 0.55740 0.55789 0.56083 0.57194 0.61762 0.96448 -6.47935135e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.83409 1.86189 3.09642 3.39374 1.82962 1.86063 1.81697 3.21651 3.31160 1.89516 1.81759 1.84508 3.69824 1.83277 1.83471 3.83397 1.81745 1.87152 3.41173 1.85036 1.81703 1.83261 1.83722 1.87079 1.85964 1.82966 2.13066 1.79382 2.15813 1.87379 1.78034 1.72997 1.77496 2.58164 1.53177 1.81040 1.83767 2.70036 1.87204 2.23665 1.86888 1.91715 2.16437 1.86317 2.89928 2.89213 3.05780 2.94528 2.92866 3.26910 3.27718 2.94152 3.22926 3.30939 0.17937 2.49447 2.09060 -1.87749 0.06983 1.86317 -1.81152 -0.01818 -2.56804 1.62710 -0.34771 -2.43575 2.49059 -1.28469 -1.73388 0.77403 -1.08043 0.74138 -0.45163 1.38441 0.09971 -1.70886 1.66155 -2.39077 2.93505 0.55346 0.63871 -1.74288 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00002 0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00029 -0.00007 0.00001 0.00002 0.00001 -0.00002 -0.00025 0.00006 0.00001 -0.00003 0.00069 -0.00000 0.00003 -0.00018 0.00001 0.00003 0.00004 0.00001 0.00000 0.00004 0.00005 -0.00003 0.00006 0.00009 -0.00002 0.00042 0.00010 0.00002 -0.00008 0.00014 0.00001 -0.00036 -0.00020 -0.00040 -0.00010 0.00035 -0.00002 -0.00011 -0.00031 0.00023 0.00033 -0.00000 -0.00014 -0.00001 0.00009 -0.00012 0.00008 0.00005 0.00038 -0.00015 0.00011 0.00014 -0.00036 0.00003 -0.00032 0.00007 0.00038 0.00039 0.00034 0.00036 0.00033 -0.00006 0.00039 -0.00000 0.00027 -0.00020 0.00037 -0.00009 -0.00052 -0.00056 0.00036 0.00020 0.00028 0.00075 -0.00059 -0.00002 -0.00030 -0.00091 0.00034 -0.00027 0.00001 0.00000 0.00027 0.00009 0.00000 -0.00000 0.00001 0.00033 0.00010 -0.00002 0.00001 -0.00000 0.00015 0.00002 0.00001 -0.00043 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00002 0.00002 0.00011 0.00002 -0.00010 0.00000 -0.00003 0.00007 -0.00003 -0.00000 0.00006 -0.00003 0.00004 0.00002 0.00004 0.00002 0.00002 -0.00010 -0.00008 0.00001 -0.00004 0.00002 -0.00017 -0.00003 0.00004 0.00001 0.00002 -0.00002 0.00013 0.00003 -0.00023 0.00012 0.00005 0.00012 0.00005 -0.00026 -0.00026 -0.00020 -0.00020 0.00005 0.00019 0.00010 0.00024 0.00002 -0.00007 0.00016 0.00007 0.00006 0.00013 -0.00007 -0.00006 0.00022 0.00018 -0.00010 -0.00023 -0.00021 -0.00022 -0.00016 -0.00017 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00031 -0.00015 0.00004 0.00003 -0.00004 0.00083 0.00002 0.00004 -0.00062 0.00002 0.00001 0.00003 0.00002 0.00001 0.00005 -0.00000 -0.00005 0.00008 0.00020 0.00001 0.00031 0.00010 -0.00001 -0.00000 0.00011 0.00001 -0.00030 -0.00023 -0.00035 -0.00009 0.00039 -0.00000 -0.00009 -0.00040 0.00015 0.00034 -0.00004 -0.00012 -0.00018 0.00006 -0.00007 0.00009 0.00008 0.00037 -0.00002 0.00014 -0.00009 -0.00024 0.00008 -0.00020 0.00012 0.00011 0.00013 0.00015 0.00016 0.00037 0.00012 0.00048 0.00023 0.00028 -0.00027 0.00052 -0.00002 -0.00045 -0.00043 0.00030 0.00014 0.00051 0.00094 -0.00069 -0.00025 -0.00051 -0.00113 0.00018 -0.00044 1.83410 1.86190 3.09639 3.39376 1.82963 1.86065 1.81698 3.21683 3.31146 1.89520 1.81761 1.84504 3.69908 1.83279 1.83475 3.83335 1.81747 1.87153 3.41176 1.85038 1.81705 1.83266 1.83722 1.87075 1.85972 1.82986 2.13067 1.79413 2.15824 1.87378 1.78034 1.73009 1.77497 2.58134 1.53154 1.81005 1.83759 2.70075 1.87204 2.23656 1.86848 1.91730 2.16471 1.86313 2.89916 2.89195 3.05786 2.94521 2.92875 3.26918 3.27755 2.94150 3.22941 3.30931 0.17913 2.49455 2.09040 -1.87737 0.06994 1.86331 -1.81138 -0.01801 -2.56767 1.62722 -0.34723 -2.43552 2.49087 -1.28495 -1.73335 0.77401 -1.08089 0.74095 -0.45133 1.38455 0.10022 -1.70793 1.66086 -2.39102 2.93453 0.55233 0.63889 -1.74331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000010 0.001253 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.235216e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 4 5 5 5 6 7 7 11 12 13 13 14 16 16 16 19 19 2 3 8 11 11 6 9 18 7 8 10 12 13 14 15 19 17 18 20 20 21 0.9706 0.9853 1.6386 1.7959 0.9682 0.9846 0.9615 1.7021 1.7524 1.0029 0.9618 0.9764 1.957 0.9699 0.9709 2.0288 0.9618 0.9904 1.8054 0.9792 0.9615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 6 6 8 3 3 4 11 12 12 14 13 17 17 18 14 14 20 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 14 16 16 16 19 19 19 3 8 8 9 18 18 8 10 10 4 12 12 13 14 15 15 19 18 20 20 20 21 21 105.0009 105.265 107.1886 106.5494 104.8316 122.0781 102.7781 123.6519 107.3603 102.0061 99.1202 101.6978 147.9171 87.7641 103.7285 105.2909 154.7195 107.2599 128.1504 107.079 109.8444 124.0093 106.752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 5 1 5 16 1 5 1 5 3 6 8 18 20 3 6 8 18 11 7 7 16 19 11 7 7 16 15 19 12 1 3 15 19 12 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 166.1163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.7067 175.1993 168.7521 167.8001 187.3057 187.7686 168.5369 185.0231 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 2 3 3 2 2 8 8 9 9 18 18 6 6 9 9 3 4 11 11 12 15 13 13 17 17 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 12 12 13 13 14 14 16 16 16 7 7 7 7 11 11 11 11 7 7 7 7 16 16 16 16 12 12 13 13 14 14 19 19 19 19 19 6 10 6 10 4 12 4 12 8 10 8 10 17 20 17 20 13 13 14 15 19 19 20 21 14 21 14 10.2773 142.9226 119.7824 -107.5723 4.001 106.752 -103.7925 -1.0415 -147.1381 93.2258 -19.9222 -139.5583 142.7002 -73.6071 -99.3439 44.3488 -61.9043 42.4778 -25.8764 79.3209 5.7131 -97.9107 95.1997 -136.9811 168.1659 31.7112 36.5953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0186216475 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:-.9738,1.5734,-.7169;-.8407,1.5895,.2401;-.0737,1.6786,-1.1055;2.1147,1.564,-.8771;-1.9791,-1.3892,1.542;-1.9565,-1.3125,.5602;-1.569,-.9214,-1.0651;-1.3926,.0665,-.9996;-1.5892,-2.2419,1.743;-2.2244,-1.0379,-1.7554;1.5655,1.4946,-1.6634;1.5554,.5315,-1.8366;1.344,-1.2716,-1.4758;1.6195,-1.1201,-.5605;.3813,-1.3525,-1.4361;-.4276,.6869,2.0824;-.6774,1.13,2.8945;-1.0282,-.0945,1.9799;2.0258,-.037,1.0694;1.2063,.2503,1.5127;2.6219,-.3233,1.7613; 0.000000 0.966353 0.000000 0.986106 1.551479 0.000000 3.092728 3.159661 2.203279 0.000000 3.858769 3.444355 4.477890 5.597555 0.000000 3.305337 3.125604 3.907274 5.188007 0.985028 0.000000 2.588407 2.922173 2.999688 4.447814 2.680273 1.716022 0.000000 1.589356 2.039876 2.085581 3.815589 2.987100 2.157028 1.005721 0.000000 4.581073 4.183137 5.077539 5.921890 0.958895 1.548447 3.103144 3.590163 0.000000 3.075952 3.577719 3.525290 5.135154 3.325049 2.347109 0.958921 1.575719 3.753868 0.000000 2.711161 3.069602 1.741271 0.961692 5.581660 5.022854 4.002558 3.351152 5.959622 4.559120 0.000000 2.955699 3.342646 2.122287 1.516422 5.253186 4.634476 3.531033 3.099535 5.513006 4.093499 0.978555 0.000000 3.747338 3.987927 3.294071 2.998902 4.490379 3.878191 2.962608 3.083201 4.461566 3.586985 2.781398 1.850983 0.000000 3.742330 3.746447 3.316169 2.747741 4.176419 3.752465 3.234353 3.267046 4.106103 4.026225 2.838329 2.088152 0.967834 0.000000 3.303704 3.599766 3.082830 3.438473 3.800188 3.074432 2.031571 2.313150 3.844518 2.644024 3.091872 2.255706 0.966879 1.534202 0.000000 2.986681 2.092695 3.357347 3.998939 2.647528 2.941512 3.714382 3.288607 3.168974 4.575154 4.319299 4.394861 4.431191 3.800135 4.146464 0.000000 3.650546 2.698794 4.082368 4.712677 3.141683 3.612635 4.547753 4.099585 3.677923 5.358571 5.092984 5.265598 5.380855 4.719735 5.102689 0.958238 0.000000 3.171399 2.428604 3.684471 4.559762 1.664981 2.088290 3.201349 3.006058 2.232047 4.034015 4.746243 4.651073 4.353740 3.809984 3.903615 0.990892 1.568120 0.000000 3.844724 3.398534 3.475844 2.521925 4.253285 4.212470 4.273305 3.997080 4.287549 5.200520 3.166419 2.998201 2.909864 1.998685 3.272936 2.751240 3.464112 3.187336 0.000000 3.387399 2.757383 3.245519 2.874356 3.582676 3.654206 3.964915 3.619323 3.752195 4.910141 3.429997 3.379078 3.356512 2.519264 3.456078 1.784658 2.496367 2.308761 0.974937 0.000000 4.761095 4.238210 4.415030 3.283340 4.727877 4.835584 5.090197 4.887772 4.627548 6.030270 4.018656 3.848727 3.607089 2.651455 4.037612 3.228483 3.779113 3.663775 0.957082 1.547472 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:-.1681,-.7395,1.8274;.287,.1117,1.7793;-1.1045,-.5466,1.5861;-2.5824,.7872,.642;2.8066,-.1382,-.5558;2.1918,-.9042,-.481;.8308,-1.9227,-.2467;.4374,-1.5446,.5981;2.889,.0356,-1.4952;.9551,-2.8614,-.0954;-2.6085,-.1615,.7975;-2.4108,-.5317,-.0866;-1.495,-.7728,-1.677;-1.2124,.1526,-1.6538;-.7231,-1.2764,-1.3848;1.3276,1.6169,.764;1.8567,2.2443,1.2585;1.9559,1.0292,.2723;-.8918,1.9445,-.8286;-.1029,1.9307,-.2559;-.8487,2.7589,-1.3295; 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0.000000 0.970556 0.000000 0.985270 1.551696 0.000000 3.067902 3.100227 2.210429 0.000000 3.853264 3.428774 4.434593 5.304386 0.000000 3.347716 3.165111 3.920198 4.980863 0.984605 0.000000 2.628143 2.979227 3.050711 4.395031 2.711705 1.752425 0.000000 1.638552 2.112874 2.147042 3.802889 3.014814 2.203216 1.002873 0.000000 4.634091 4.231923 5.103201 5.689095 0.961500 1.559887 3.193963 3.677594 0.000000 3.153669 3.660167 3.614357 5.133937 3.397233 2.421602 0.961826 1.583190 3.858948 0.000000 2.757483 3.092095 1.795887 0.968194 5.464042 4.979373 4.069867 3.439479 5.905437 4.675695 0.000000 3.004220 3.398273 2.175865 1.507989 5.174517 4.610641 3.604904 3.187285 5.505143 4.195494 0.976374 0.000000 3.725469 3.946588 3.318169 2.922195 4.191440 3.629586 2.909633 3.058278 4.226642 3.575939 2.832172 1.957025 0.000000 3.655311 3.639130 3.267527 2.573647 3.849734 3.494457 3.196178 3.230583 3.870052 4.020770 2.801203 2.149994 0.969861 0.000000 3.295754 3.576700 3.124376 3.381180 3.546580 2.846130 1.972271 2.284117 3.663266 2.629461 3.172636 2.382103 0.970887 1.542693 0.000000 2.917148 2.003263 3.287954 3.813902 2.678226 3.016143 3.815703 3.364103 3.307081 4.674284 4.247610 4.428596 4.384634 3.713520 4.132800 0.000000 3.585992 2.624982 4.022952 4.568526 3.196051 3.691969 4.633454 4.162630 3.824397 5.438832 5.040723 5.314016 5.342218 4.646152 5.086863 0.961751 0.000000 3.145594 2.381376 3.642695 4.330958 1.702106 2.173615 3.314225 3.096075 2.357951 4.156060 4.669177 4.659464 4.229823 3.636790 3.827101 0.990367 1.571944 0.000000 3.741164 3.295545 3.344232 2.133593 4.174130 4.201987 4.382329 4.066141 4.339363 5.312934 2.933845 2.940283 2.935193 2.028849 3.349241 2.761454 3.493910 3.155109 0.000000 3.346048 2.698556 3.183992 2.594749 3.563953 3.717229 4.141352 3.760940 3.860229 5.087087 3.302052 3.413505 3.402210 2.534513 3.558755 1.805408 2.515879 2.300123 0.979167 0.000000 4.670416 4.155330 4.275487 2.843883 4.731735 4.896755 5.249159 4.992503 4.768759 6.190676 3.726827 3.743126 3.626044 2.687572 4.130245 3.299761 3.873792 3.702430 0.961531 1.557577 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:-.1449,-.4994,1.9006;.2484,.3728,1.7375;-1.0863,-.4105,1.6239;-2.4838,.6825,.3054;2.6978,.0557,-.6408;2.2154,-.7826,-.4566;1.0197,-1.9589,.0511;.581,-1.5067,.8313;2.8466,.0831,-1.5904;1.2364,-2.8555,.3236;-2.5985,-.204,.6774;-2.3805,-.7696,-.088;-1.208,-1.1104,-1.6173;-1.0156,-.16,-1.6332;-.4246,-1.5236,-1.2195;1.1436,1.8057,.6612;1.6259,2.5138,1.0981;1.8066,1.2584,.1695;-1.109,1.7426,-.9349;-.3198,1.9351,-.3882;-1.2554,2.5131,-1.4912; 1.3615382 1.0229138 0.8995166 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= 3.50D-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 1.48030200e+00 1.16000441e+00 -4.66192012e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.001425875 0.000200610 -0.000811986 0.000864752 0.000701147 0.003769393 0.001041211 0.001587269 -0.000520141 0.002711233 0.000204273 0.002672121 -0.000312865 0.001833183 0.001171182 -0.000105168 -0.001067278 -0.001901948 0.002274191 -0.001344241 0.000676215 -0.000766237 0.000722244 -0.001004443 0.000257317 -0.003600496 0.000961700 -0.002287408 -0.000944560 -0.002575917 -0.001806297 0.001627741 -0.001481840 0.001237963 -0.002257119 -0.001202308 0.001609918 0.001086229 -0.002885935 0.000935629 0.000458660 0.003986507 -0.004132447 -0.001589801 0.000549483 0.001497611 0.001504488 -0.004115923 -0.000618592 0.001780931 0.002928227 -0.001505620 -0.000792750 0.001103601 0.000362864 -0.000224198 -0.007017244 -0.002627549 0.001175116 0.002706169 0.002795369 -0.001061447 0.002993086 0.007017244 0.002063436 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322054498073 -535.322054961597 -0.000000463525 -535.322054951511 0.000000010086 -535.322054973581 -0.000000022070 -535.322054973749 -0.000000000168 -535.322054973758 -0.000000000008 -535.322054974 6 5.336096477283e+02 -2.056531802188e+03 5.924295920017e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5216.900S Mon Apr 24 09:56:44 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 -0.698995 0.319389 0.428371 0.271981 -0.644012 0.386178 -0.758162 0.418327 0.266127 0.287937 -0.617549 0.352003 -0.656472 0.335516 0.356776 -0.763125 0.303263 0.428336 -0.709262 0.399093 0.294278 -0.00000 -19.15504 -19.14507 -19.14497 -19.14162 -19.11656 -19.10960 -19.10671 -1.04958 -1.03657 -1.03126 -1.02508 -1.00828 -0.99980 -0.99001 -0.57589 -0.56403 -0.55694 -0.54937 -0.52796 -0.52106 -0.51250 -0.45380 -0.43684 -0.41684 -0.41056 -0.39107 -0.38662 -0.36828 -0.35234 -0.34229 -0.34026 -0.33921 -0.32017 -0.30765 -0.29665 -0.01356 0.02022 0.02939 0.04009 0.06804 0.08357 0.10055 0.10400 0.10681 0.12416 0.13071 0.14045 0.14506 0.15532 0.15903 0.16815 0.17606 0.18453 0.20598 0.20890 0.21183 0.21622 0.22409 0.22989 0.23771 0.24507 0.24834 0.24979 0.25474 0.25940 0.26584 0.26864 0.28260 0.28606 0.29718 0.32022 0.33062 0.39774 0.41770 0.43727 0.45765 0.46991 0.48295 0.50226 0.50614 0.52969 0.54211 0.55095 0.55957 0.56765 0.58439 0.59355 0.60981 0.63123 0.64231 0.65501 0.88761 0.91909 0.93101 0.94714 0.96481 0.97996 0.98326 0.99968 1.00372 1.00533 1.02101 1.02976 1.03994 1.04435 1.04900 1.06324 1.06742 1.07606 1.09138 1.09773 1.14136 1.17129 1.23681 1.25331 1.26267 1.27332 1.30136 1.30384 1.32090 1.33262 1.34452 1.35771 1.37330 1.38902 1.42197 1.42843 1.44022 1.48203 1.49429 1.50782 1.52243 1.54056 1.56074 1.58991 1.60910 1.62340 1.62763 1.66161 1.70535 1.72068 1.72590 1.75625 1.76816 1.78707 1.80561 1.84178 1.99783 2.01489 2.01982 2.02652 2.09686 2.15526 2.17267 2.21141 2.27488 2.30291 2.30519 2.31678 2.34808 2.42276 2.45362 2.47464 2.48249 2.51580 2.60048 2.61594 2.64881 2.65980 2.67275 2.70280 2.73140 2.78106 2.82142 2.83544 3.05057 3.06022 3.07142 3.09455 3.10760 3.11494 3.13420 3.14112 3.14716 3.15773 3.17058 3.18679 3.19262 3.21727 3.28186 3.28882 3.29675 3.32013 3.33946 3.36116 3.37649 3.65403 3.66348 3.69508 3.70069 3.71451 3.76289 3.78058 3.87461 3.88456 3.89715 3.90866 3.91308 3.92465 3.92671 4.96536 4.97168 4.98937 5.00859 5.01599 5.03522 5.07919 5.35063 5.35892 5.38162 5.40261 5.42418 5.45384 5.47536 5.61927 5.62688 5.64030 5.64759 5.67062 5.69912 5.70996 49.85338 49.88619 49.89342 49.90637 49.91394 49.93953 49.95630 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 -0.682699 0.323410 0.397128 0.294343 -0.660609 0.389654 -0.753358 0.408160 0.274016 0.293617 -0.602038 0.330968 -0.657736 0.330022 0.362073 -0.742233 0.307749 0.419999 -0.713259 0.381996 0.298797 -0.00000 1.54765813e+00 1.21593983e+00 -5.81816924e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9338 3.0906 -1.4788 5.2166 -53.9364 -31.8994 -51.3581 -4.0665 -0.6352 -2.8679 -8.2051 13.8319 -5.6268 -4.0665 -0.6352 -2.8679 21.8153 9.0569 -13.4759 15.8091 13.6027 -14.1564 20.3839 22.0212 5.9685 11.2065 -952.4528 -365.3299 -436.0930 -12.7329 4.5613 -26.8976 -28.5589 -23.5789 -11.3927 -183.9345 -183.6322 -136.8870 -1.6757 25.8134 -15.1013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.322055 8.186E-9 1.257E-5 -0.3693863,-3.3133223,3.6827085,2.2301846,8.3335521,2.7174104 C01[X(H14O7)] -0.4526205 -0.6795041 1.8829963 -0.000011171 0.000015957 -0.000005670 0.000000378 -0.000006880 0.000015957 0.000014306 -0.000002319 -0.000012519 0.000005939 -0.000001207 0.000008210 -0.000007095 -0.000002852 -0.000010893 -0.000003796 -0.000002149 -0.000010564 -0.000005380 -0.000021505 0.000004491 0.000004574 0.000005393 0.000005843 0.000003231 -0.000007527 0.000007810 -0.000011712 0.000000063 -0.000012547 -0.000004603 0.000002907 -0.000010211 -0.000000572 0.000012935 0.000002847 0.000012852 -0.000037494 -0.000004266 0.000016509 0.000033147 0.000018389 -0.000017319 0.000005954 -0.000001060 0.000013654 0.000014982 -0.000010206 -0.000011467 0.000006758 0.000014434 0.000011115 0.000005130 0.000011554 0.000010785 -0.000016978 -0.000029172 -0.000027020 -0.000008000 0.000003440 0.000006792 0.000003686 0.000014132 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:-.9451,1.5973,-.6777;-.8172,1.5817,.2842;-.0403,1.701,-1.0537;2.1118,1.3389,-.7024;-1.8209,-1.4688,1.4854;-1.8737,-1.3936,.5051;-1.6493,-.8888,-1.1579;-1.4623,.0924,-1.0686;-1.5022,-2.3559,1.6753;-2.3183,-.9923,-1.8412;1.6644,1.4404,-1.555;1.5975,.5137,-1.8551;1.2127,-1.3514,-1.4045;1.4662,-1.1435,-.4918;.2426,-1.3914,-1.398;-.4422,.752,2.0686;-.7218,1.1896,2.878;-.9753,-.0784,1.9842;2.0251,.0859,1.0223;1.2377,.3598,1.5359;2.7126,-.1251,1.6605; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF54 gas 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:-.9451,1.5973,-.6777;-.8172,1.5817,.2842;-.0403,1.701,-1.0537;2.1118,1.3389,-.7024;-1.8209,-1.4688,1.4854;-1.8737,-1.3936,.5051;-1.6493,-.8888,-1.1579;-1.4623,.0924,-1.0686;-1.5022,-2.3559,1.6753;-2.3183,-.9923,-1.8412;1.6644,1.4404,-1.555;1.5975,.5137,-1.8551;1.2127,-1.3514,-1.4045;1.4662,-1.1435,-.4918;.2426,-1.3914,-1.398;-.4422,.752,2.0686;-.7218,1.1896,2.878;-.9753,-.0784,1.9842;2.0251,.0859,1.0223;1.2377,.3598,1.5359;2.7126,-.1251,1.6605; Optimization 7H2O-solo/ CONF54 gas 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/gas/CONF54/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 4 5 5 5 6 7 7 11 12 13 13 14 16 16 16 19 19 2 3 8 11 11 6 9 18 7 8 10 12 13 14 15 19 17 18 20 20 21 0.9706 0.9853 1.6386 1.7959 0.9682 0.9846 0.9615 1.7021 1.7524 1.0029 0.9618 0.9764 1.957 0.9699 0.9709 2.0288 0.9618 0.9904 1.8054 0.9792 0.9615 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 6 6 8 3 3 4 11 12 12 14 13 17 17 18 14 14 20 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 14 16 16 16 19 19 19 3 8 8 9 18 18 8 10 10 4 12 12 13 14 15 15 19 18 20 20 20 21 21 105.0009 105.265 107.1886 106.5494 104.8316 122.0781 102.7781 123.6519 107.3603 102.0061 99.1202 101.6978 147.9171 87.7641 103.7285 105.2909 154.7195 107.2599 128.1504 107.079 109.8444 124.0093 106.752 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 5 1 5 16 1 5 1 5 16 3 6 8 18 20 3 6 8 18 20 11 7 7 16 19 11 7 7 16 19 15 19 12 1 3 15 19 12 1 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.1163 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.7067 175.1993 168.7521 167.8001 187.3057 187.7686 168.5369 185.0231 189.6143 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 3 3 2 2 8 8 9 9 18 18 6 6 9 9 3 4 11 11 12 15 13 13 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 12 12 13 13 14 14 16 16 16 16 7 7 7 7 11 11 11 11 7 7 7 7 16 16 16 16 12 12 13 13 14 14 19 19 19 19 19 19 6 10 6 10 4 12 4 12 8 10 8 10 17 20 17 20 13 13 14 15 19 19 20 21 14 21 14 21 10.2773 142.9226 119.7824 -107.5723 4.001 106.752 -103.7925 -1.0415 -147.1381 93.2258 -19.9222 -139.5583 142.7002 -73.6071 -99.3439 44.3488 -61.9043 42.4778 -25.8764 79.3209 5.7131 -97.9107 95.1997 -136.9811 168.1659 31.7112 36.5953 -99.8595 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00074 0.00112 0.00132 0.00196 0.00242 0.00293 0.00396 0.00432 0.00520 0.00635 0.00748 0.00922 0.01060 0.01192 0.01249 0.01310 0.01511 0.01583 0.01687 0.01890 0.01910 0.02145 0.02251 0.02384 0.02504 0.02741 0.02776 0.03045 0.03279 0.03732 0.04376 0.04912 0.05333 0.06393 0.06556 0.07560 0.08286 0.08780 0.09059 0.11411 0.12751 0.37262 0.39355 0.43084 0.43874 0.45579 0.47943 0.48428 0.49296 0.49719 0.50302 0.51413 0.53788 0.54131 0.54168 0.54194 0.55647 Angle between quadratic step and forces= 63.31 degrees. 1 2 0.00072283 0.00000074 0.00000097 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.83409 1.86189 3.09642 3.39374 1.82962 1.86063 1.81697 3.21651 3.31160 1.89516 1.81759 1.84508 3.69824 1.83277 1.83471 3.83397 1.81745 1.87152 3.41173 1.85036 1.81703 1.83261 1.83722 1.87079 1.85964 1.82966 2.13066 1.79382 2.15813 1.87379 1.78034 1.72997 1.77496 2.58164 1.53177 1.81040 1.83767 2.70036 1.87204 2.23665 1.86888 1.91715 2.16437 1.86317 2.89928 2.89213 3.05780 2.94528 2.92866 3.26910 3.27718 2.94152 3.22926 3.30939 0.17937 2.49447 2.09060 -1.87749 0.06983 1.86317 -1.81152 -0.01818 -2.56804 1.62710 -0.34771 -2.43575 2.49059 -1.28469 -1.73388 0.77403 -1.08043 0.74138 -0.45163 1.38441 0.09971 -1.70886 1.66155 -2.39077 2.93505 0.55346 0.63871 -1.74288 0.00002 0.00002 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00000 0.00068 0.00024 0.00001 0.00000 0.00002 0.00071 -0.00007 -0.00006 0.00003 -0.00006 0.00205 0.00009 0.00000 -0.00379 0.00003 -0.00003 -0.00035 0.00006 0.00003 0.00004 -0.00001 -0.00006 0.00004 0.00055 -0.00011 -0.00006 0.00060 -0.00002 0.00009 0.00022 0.00006 -0.00083 -0.00125 -0.00065 0.00011 0.00239 -0.00000 0.00062 -0.00081 0.00001 0.00028 -0.00006 0.00008 -0.00021 -0.00004 -0.00022 0.00031 -0.00003 0.00016 0.00005 0.00025 -0.00050 -0.00035 0.00034 -0.00032 0.00037 -0.00022 -0.00010 -0.00022 -0.00010 0.00056 0.00033 0.00069 0.00046 -0.00049 -0.00043 -0.00012 -0.00006 -0.00022 -0.00005 0.00069 0.00048 -0.00060 0.00042 0.00037 0.00056 0.00009 -0.00036 0.00054 0.00010 0.00003 -0.00000 0.00068 0.00024 0.00001 0.00000 0.00002 0.00071 -0.00007 -0.00006 0.00003 -0.00006 0.00205 0.00009 0.00000 -0.00379 0.00003 -0.00003 -0.00035 0.00006 0.00003 0.00004 -0.00001 -0.00006 0.00004 0.00055 -0.00011 -0.00006 0.00060 -0.00002 0.00010 0.00022 0.00006 -0.00083 -0.00125 -0.00065 0.00011 0.00239 -0.00000 0.00062 -0.00081 0.00001 0.00028 -0.00006 0.00008 -0.00021 -0.00004 -0.00022 0.00031 -0.00003 0.00016 0.00005 0.00025 -0.00050 -0.00035 0.00034 -0.00032 0.00037 -0.00022 -0.00010 -0.00022 -0.00010 0.00056 0.00033 0.00069 0.00046 -0.00049 -0.00043 -0.00012 -0.00006 -0.00022 -0.00005 0.00069 0.00048 -0.00060 0.00042 0.00037 0.00056 0.00009 -0.00036 0.00054 0.00010 1.83412 1.86189 3.09710 3.39398 1.82963 1.86064 1.81699 3.21722 3.31154 1.89510 1.81761 1.84502 3.70029 1.83287 1.83471 3.83018 1.81748 1.87149 3.41138 1.85042 1.81706 1.83266 1.83721 1.87074 1.85968 1.83020 2.13055 1.79376 2.15873 1.87377 1.78044 1.73020 1.77502 2.58081 1.53052 1.80975 1.83779 2.70275 1.87203 2.23727 1.86807 1.91715 2.16465 1.86312 2.89936 2.89192 3.05776 2.94506 2.92898 3.26907 3.27734 2.94158 3.22951 3.30890 0.17902 2.49481 2.09028 -1.87712 0.06961 1.86308 -1.81174 -0.01827 -2.56748 1.62743 -0.34702 -2.43529 2.49010 -1.28512 -1.73400 0.77397 -1.08065 0.74133 -0.45094 1.38489 0.09911 -1.70845 1.66192 -2.39021 2.93514 0.55311 0.63925 -1.74278 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000010 0.002351 0.000723 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.222041e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.1892997270 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) -0.0187922423 0.000000 0.970556 0.000000 0.985270 1.551696 0.000000 3.067902 3.100227 2.210429 0.000000 3.853264 3.428774 4.434593 5.304386 0.000000 3.347716 3.165111 3.920198 4.980863 0.984605 0.000000 2.628143 2.979227 3.050711 4.395031 2.711705 1.752425 0.000000 1.638552 2.112874 2.147042 3.802889 3.014814 2.203216 1.002873 0.000000 4.634091 4.231923 5.103201 5.689095 0.961500 1.559887 3.193963 3.677594 0.000000 3.153669 3.660167 3.614357 5.133937 3.397233 2.421602 0.961826 1.583190 3.858948 0.000000 2.757483 3.092095 1.795887 0.968194 5.464042 4.979373 4.069867 3.439479 5.905437 4.675695 0.000000 3.004220 3.398273 2.175865 1.507989 5.174517 4.610641 3.604904 3.187285 5.505143 4.195494 0.976374 0.000000 3.725469 3.946588 3.318169 2.922195 4.191440 3.629586 2.909633 3.058278 4.226642 3.575939 2.832172 1.957025 0.000000 3.655311 3.639130 3.267527 2.573647 3.849734 3.494457 3.196178 3.230583 3.870052 4.020770 2.801203 2.149994 0.969861 0.000000 3.295754 3.576700 3.124376 3.381180 3.546580 2.846130 1.972271 2.284117 3.663266 2.629461 3.172636 2.382103 0.970887 1.542693 0.000000 2.917148 2.003263 3.287954 3.813902 2.678226 3.016143 3.815703 3.364103 3.307081 4.674284 4.247610 4.428596 4.384634 3.713520 4.132800 0.000000 3.585992 2.624982 4.022952 4.568526 3.196051 3.691969 4.633454 4.162630 3.824397 5.438832 5.040723 5.314016 5.342218 4.646152 5.086863 0.961751 0.000000 3.145594 2.381376 3.642695 4.330958 1.702106 2.173615 3.314225 3.096075 2.357951 4.156060 4.669177 4.659464 4.229823 3.636790 3.827101 0.990367 1.571944 0.000000 3.741164 3.295545 3.344232 2.133593 4.174130 4.201987 4.382329 4.066141 4.339363 5.312934 2.933845 2.940283 2.935193 2.028849 3.349241 2.761454 3.493910 3.155109 0.000000 3.346048 2.698556 3.183992 2.594749 3.563953 3.717229 4.141352 3.760940 3.860229 5.087087 3.302052 3.413505 3.402210 2.534513 3.558755 1.805408 2.515879 2.300123 0.979167 0.000000 4.670416 4.155330 4.275487 2.843883 4.731735 4.896755 5.249159 4.992503 4.768759 6.190676 3.726827 3.743126 3.626044 2.687572 4.130245 3.299761 3.873792 3.702430 0.961531 1.557577 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:-.1449,-.4994,1.9006;.2484,.3728,1.7375;-1.0863,-.4105,1.6239;-2.4838,.6825,.3054;2.6978,.0557,-.6408;2.2154,-.7826,-.4566;1.0197,-1.9589,.0511;.581,-1.5067,.8313;2.8466,.0831,-1.5904;1.2364,-2.8555,.3236;-2.5985,-.204,.6774;-2.3805,-.7696,-.088;-1.208,-1.1104,-1.6173;-1.0156,-.16,-1.6332;-.4246,-1.5236,-1.2195;1.1436,1.8057,.6612;1.6259,2.5138,1.0981;1.8066,1.2584,.1695;-1.109,1.7426,-.9349;-.3198,1.9351,-.3882;-1.2554,2.5131,-1.4912; 1.3615382 1.0229138 0.8995166 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= 3.50D-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 -535.322054973760 -535.322054974 1 5.336096464228e+02 -2.056531791146e+03 5.924295822644e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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=413068007. 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= 3.03D+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= 1.62D+00 2.20D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.54D-02 1.13D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.87D-05 6.44D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 7.67D-08 2.47D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.51D-11 5.48D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.52D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.906 -1.115 62.626 -0.917 0.516 58.333 70.776 -0.797 75.178 -0.552 0.346 69.689 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1734.100S Mon Apr 24 10:00:22 2023 -19.15504 -19.14507 -19.14497 -19.14163 -19.11656 -19.10960 -19.10671 -1.04958 -1.03657 -1.03126 -1.02508 -1.00828 -0.99980 -0.99001 -0.57589 -0.56403 -0.55694 -0.54937 -0.52796 -0.52106 -0.51250 -0.45380 -0.43684 -0.41684 -0.41056 -0.39107 -0.38662 -0.36828 -0.35234 -0.34229 -0.34026 -0.33921 -0.32017 -0.30765 -0.29665 -0.01356 0.02022 0.02939 0.04009 0.06804 0.08357 0.10055 0.10400 0.10681 0.12416 0.13071 0.14045 0.14506 0.15532 0.15903 0.16815 0.17606 0.18453 0.20598 0.20890 0.21183 0.21622 0.22409 0.22989 0.23771 0.24507 0.24834 0.24979 0.25474 0.25940 0.26584 0.26864 0.28260 0.28606 0.29718 0.32022 0.33062 0.39774 0.41770 0.43727 0.45765 0.46991 0.48295 0.50226 0.50614 0.52969 0.54211 0.55095 0.55957 0.56765 0.58439 0.59355 0.60981 0.63123 0.64231 0.65501 0.88761 0.91909 0.93101 0.94714 0.96481 0.97996 0.98326 0.99968 1.00372 1.00533 1.02101 1.02976 1.03994 1.04435 1.04900 1.06324 1.06742 1.07606 1.09138 1.09773 1.14136 1.17129 1.23681 1.25331 1.26267 1.27332 1.30136 1.30384 1.32090 1.33262 1.34452 1.35771 1.37330 1.38902 1.42197 1.42843 1.44022 1.48203 1.49429 1.50782 1.52243 1.54056 1.56074 1.58991 1.60910 1.62340 1.62763 1.66162 1.70535 1.72068 1.72590 1.75625 1.76816 1.78707 1.80561 1.84178 1.99783 2.01489 2.01981 2.02652 2.09686 2.15526 2.17267 2.21141 2.27488 2.30291 2.30519 2.31678 2.34808 2.42276 2.45362 2.47464 2.48249 2.51580 2.60048 2.61594 2.64881 2.65980 2.67275 2.70280 2.73140 2.78106 2.82142 2.83544 3.05057 3.06022 3.07142 3.09455 3.10760 3.11494 3.13420 3.14112 3.14716 3.15773 3.17058 3.18679 3.19262 3.21727 3.28186 3.28882 3.29675 3.32013 3.33946 3.36116 3.37649 3.65403 3.66348 3.69508 3.70069 3.71451 3.76289 3.78058 3.87461 3.88456 3.89715 3.90866 3.91308 3.92465 3.92671 4.96536 4.97168 4.98937 5.00859 5.01599 5.03522 5.07919 5.35063 5.35892 5.38162 5.40261 5.42418 5.45384 5.47536 5.61927 5.62688 5.64030 5.64759 5.67062 5.69912 5.70996 49.85338 49.88619 49.89342 49.90637 49.91394 49.93953 49.95630 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 -0.682699 0.323410 0.397128 0.294343 -0.660609 0.389654 -0.753358 0.408160 0.274016 0.293617 -0.602038 0.330968 -0.657736 0.330023 0.362073 -0.742233 0.307749 0.419999 -0.713259 0.381996 0.298797 -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 0.037839 0.003061 -0.051581 0.023273 0.034360 -0.014485 -0.032466 0.00000 1.54765837e+00 1.21593943e+00 -5.81816729e-01 6.29056269e+01 -1.11519254e+00 6.26259679e+01 -9.16756530e-01 5.15628461e-01 5.83329357e+01 -3.9903 -3.3139 -0.0009 -0.0006 -0.0003 2.1701 40.7608 59.8929 77.2780 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 40.7541 59.8929 77.2779 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-0.616915 20 0.499459e+00 -0.301500 -0.694230 21 0.424108e+00 -0.372524 -0.857768 22 0.368399e+00 -0.433682 -0.998589 23 0.361586e+00 -0.441789 -1.017256 24 0.322022e+00 -0.492114 -1.133134 25 0.302201e+00 -0.519704 -1.196663 26 0.284481e+00 -0.545946 -1.257087 27 0.251746e+00 -0.599038 -1.379335 0.641848e+06 5.807432 13.372107 1 0.560113e+01 0.748276 1.722968 2 0.398397e+01 0.600316 1.382279 3 0.321256e+01 0.506851 1.167067 4 0.290057e+01 0.462484 1.064908 5 0.271199e+01 0.433288 0.997683 6 0.261702e+01 0.417807 0.962037 7 0.190857e+01 0.280709 0.646355 8 0.181160e+01 0.258061 0.594208 9 0.173223e+01 0.238607 0.549412 10 0.156185e+01 0.193639 0.445871 11 0.149516e+01 0.174688 0.402235 12 0.146666e+01 0.166331 0.382990 13 0.142265e+01 0.153099 0.352522 14 0.139447e+01 0.144409 0.332513 15 0.134817e+01 0.129746 0.298751 16 0.133542e+01 0.125618 0.289245 17 0.128239e+01 0.108020 0.248725 18 0.127949e+01 0.107038 0.246463 19 0.123565e+01 0.091894 0.211594 20 0.120672e+01 0.081608 0.187909 21 0.115564e+01 0.062824 0.144657 22 0.112106e+01 0.049630 0.114276 23 0.111704e+01 0.048071 0.110687 24 0.109473e+01 0.039305 0.090504 25 0.108423e+01 0.035122 0.080871 26 0.107526e+01 0.031515 0.072567 27 0.105980e+01 0.025224 0.058080 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.775406e+06 5.889529 13.561142 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9338 3.0906 -1.4788 5.2166 -53.9364 -31.8994 -51.3581 -4.0665 -0.6352 -2.8679 -8.2051 13.8319 -5.6268 -4.0665 -0.6352 -2.8679 21.8153 9.0569 -13.4759 15.8091 13.6027 -14.1564 20.3839 22.0212 5.9685 11.2064 -952.4529 -365.3300 -436.0931 -12.7329 4.5613 -26.8976 -28.5589 -23.5788 -11.3927 -183.9345 -183.6322 -136.8871 -1.6757 25.8134 -15.1013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.322055 2.621E-9 1.257E-5 0.1767689 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0.0284555 0.2805037 0.3014862 0.0183087 -0.0135596 0.0147783 0.3246845 0.0057961 -0.0607657 0.0166719 0.1760972 61.8381163|2.83658|60.3330372|0.1414249|0.4049274|61.693377 -0.000011107 0.000015922 -0.000005624 0.000000367 -0.000006860 0.000015892 0.000014249 -0.000002308 -0.000012499 0.000005935 -0.000001206 0.000008199 -0.000007084 -0.000002837 -0.000010937 -0.000003807 -0.000002159 -0.000010523 -0.000005351 -0.000021497 0.000004520 0.000004572 0.000005411 0.000005844 0.000003232 -0.000007533 0.000007808 -0.000011742 0.000000057 -0.000012577 -0.000004595 0.000002885 -0.000010204 -0.000000565 0.000012950 0.000002847 0.000012831 -0.000037467 -0.000004227 0.000016502 0.000033126 0.000018350 -0.000017293 0.000005943 -0.000001063 0.000013656 0.000014935 -0.000010234 -0.000011482 0.000006772 0.000014462 0.000011123 0.000005154 0.000011559 0.000010748 -0.000016954 -0.000029179 -0.000027000 -0.000008011 0.000003431 0.000006809 0.000003676 0.000014154 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:-.9451,1.5973,-.6777;-.8172,1.5817,.2842;-.0403,1.701,-1.0537;2.1118,1.3389,-.7024;-1.8209,-1.4688,1.4854;-1.8737,-1.3936,.5051;-1.6493,-.8888,-1.1579;-1.4623,.0924,-1.0686;-1.5022,-2.3559,1.6753;-2.3183,-.9923,-1.8412;1.6644,1.4404,-1.555;1.5975,.5137,-1.8551;1.2127,-1.3514,-1.4045;1.4662,-1.1435,-.4918;.2426,-1.3914,-1.398;-.4422,.752,2.0686;-.7218,1.1896,2.878;-.9753,-.0784,1.9842;2.0251,.0859,1.0223;1.2377,.3598,1.5359;2.7126,-.1251,1.6605; 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 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:-.9451,1.5973,-.6777;-.8172,1.5817,.2842;-.0403,1.701,-1.0537;2.1118,1.3389,-.7024;-1.8209,-1.4688,1.4854;-1.8737,-1.3936,.5051;-1.6493,-.8888,-1.1579;-1.4623,.0924,-1.0686;-1.5022,-2.3559,1.6753;-2.3183,-.9923,-1.8412;1.6644,1.4404,-1.555;1.5975,.5137,-1.8551;1.2127,-1.3514,-1.4045;1.4662,-1.1435,-.4918;.2426,-1.3914,-1.398;-.4422,.752,2.0686;-.7218,1.1896,2.878;-.9753,-.0784,1.9842;2.0251,.0859,1.0223;1.2377,.3598,1.5359;2.7126,-.1251,1.6605; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF54 gas 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 35 395.1892997270 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) -0.0187922423 0.000000 0.970556 0.000000 0.985270 1.551696 0.000000 3.067902 3.100227 2.210429 0.000000 3.853264 3.428774 4.434593 5.304386 0.000000 3.347716 3.165111 3.920198 4.980863 0.984605 0.000000 2.628143 2.979227 3.050711 4.395031 2.711705 1.752425 0.000000 1.638552 2.112874 2.147042 3.802889 3.014814 2.203216 1.002873 0.000000 4.634091 4.231923 5.103201 5.689095 0.961500 1.559887 3.193963 3.677594 0.000000 3.153669 3.660167 3.614357 5.133937 3.397233 2.421602 0.961826 1.583190 3.858948 0.000000 2.757483 3.092095 1.795887 0.968194 5.464042 4.979373 4.069867 3.439479 5.905437 4.675695 0.000000 3.004220 3.398273 2.175865 1.507989 5.174517 4.610641 3.604904 3.187285 5.505143 4.195494 0.976374 0.000000 3.725469 3.946588 3.318169 2.922195 4.191440 3.629586 2.909633 3.058278 4.226642 3.575939 2.832172 1.957025 0.000000 3.655311 3.639130 3.267527 2.573647 3.849734 3.494457 3.196178 3.230583 3.870052 4.020770 2.801203 2.149994 0.969861 0.000000 3.295754 3.576700 3.124376 3.381180 3.546580 2.846130 1.972271 2.284117 3.663266 2.629461 3.172636 2.382103 0.970887 1.542693 0.000000 2.917148 2.003263 3.287954 3.813902 2.678226 3.016143 3.815703 3.364103 3.307081 4.674284 4.247610 4.428596 4.384634 3.713520 4.132800 0.000000 3.585992 2.624982 4.022952 4.568526 3.196051 3.691969 4.633454 4.162630 3.824397 5.438832 5.040723 5.314016 5.342218 4.646152 5.086863 0.961751 0.000000 3.145594 2.381376 3.642695 4.330958 1.702106 2.173615 3.314225 3.096075 2.357951 4.156060 4.669177 4.659464 4.229823 3.636790 3.827101 0.990367 1.571944 0.000000 3.741164 3.295545 3.344232 2.133593 4.174130 4.201987 4.382329 4.066141 4.339363 5.312934 2.933845 2.940283 2.935193 2.028849 3.349241 2.761454 3.493910 3.155109 0.000000 3.346048 2.698556 3.183992 2.594749 3.563953 3.717229 4.141352 3.760940 3.860229 5.087087 3.302052 3.413505 3.402210 2.534513 3.558755 1.805408 2.515879 2.300123 0.979167 0.000000 4.670416 4.155330 4.275487 2.843883 4.731735 4.896755 5.249159 4.992503 4.768759 6.190676 3.726827 3.743126 3.626044 2.687572 4.130245 3.299761 3.873792 3.702430 0.961531 1.557577 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:-.1449,-.4994,1.9006;.2484,.3728,1.7375;-1.0863,-.4105,1.6239;-2.4838,.6825,.3054;2.6978,.0557,-.6408;2.2154,-.7826,-.4566;1.0197,-1.9589,.0511;.581,-1.5067,.8313;2.8466,.0831,-1.5904;1.2364,-2.8555,.3236;-2.5985,-.204,.6774;-2.3805,-.7696,-.088;-1.208,-1.1104,-1.6173;-1.0156,-.16,-1.6332;-.4246,-1.5236,-1.2195;1.1436,1.8057,.6612;1.6259,2.5138,1.0981;1.8066,1.2584,.1695;-1.109,1.7426,-.9349;-.3198,1.9351,-.3882;-1.2554,2.5131,-1.4912; 1.3615382 1.0229138 0.8995166 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= 3.50D-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 -535.322054973753 -535.322054974 1 5.336096486886e+02 -2.056531790561e+03 5.924295794144e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT33.700S Mon Apr 24 10:00:27 2023 -19.15504 -19.14507 -19.14497 -19.14162 -19.11656 -19.10960 -19.10671 -1.04958 -1.03657 -1.03126 -1.02508 -1.00828 -0.99980 -0.99001 -0.57589 -0.56403 -0.55694 -0.54937 -0.52796 -0.52106 -0.51250 -0.45380 -0.43684 -0.41684 -0.41056 -0.39107 -0.38662 -0.36828 -0.35234 -0.34229 -0.34026 -0.33921 -0.32017 -0.30765 -0.29665 -0.01356 0.02022 0.02939 0.04009 0.06804 0.08357 0.10055 0.10400 0.10681 0.12416 0.13071 0.14045 0.14506 0.15532 0.15903 0.16815 0.17606 0.18453 0.20598 0.20890 0.21183 0.21622 0.22409 0.22989 0.23771 0.24507 0.24834 0.24979 0.25474 0.25940 0.26584 0.26864 0.28260 0.28606 0.29718 0.32022 0.33062 0.39774 0.41770 0.43727 0.45765 0.46991 0.48295 0.50226 0.50614 0.52969 0.54211 0.55095 0.55957 0.56765 0.58439 0.59355 0.60981 0.63123 0.64231 0.65501 0.88761 0.91909 0.93101 0.94714 0.96481 0.97996 0.98326 0.99968 1.00372 1.00533 1.02101 1.02976 1.03994 1.04435 1.04900 1.06324 1.06742 1.07606 1.09138 1.09773 1.14136 1.17129 1.23681 1.25331 1.26267 1.27332 1.30136 1.30384 1.32090 1.33262 1.34452 1.35771 1.37330 1.38902 1.42197 1.42843 1.44022 1.48203 1.49429 1.50782 1.52243 1.54056 1.56074 1.58991 1.60910 1.62340 1.62763 1.66161 1.70535 1.72068 1.72590 1.75625 1.76816 1.78707 1.80561 1.84178 1.99783 2.01489 2.01982 2.02652 2.09686 2.15526 2.17267 2.21141 2.27488 2.30291 2.30519 2.31678 2.34808 2.42276 2.45362 2.47464 2.48249 2.51580 2.60048 2.61594 2.64881 2.65980 2.67275 2.70280 2.73140 2.78106 2.82142 2.83544 3.05057 3.06022 3.07142 3.09455 3.10760 3.11494 3.13420 3.14112 3.14716 3.15773 3.17058 3.18679 3.19262 3.21727 3.28186 3.28882 3.29675 3.32013 3.33946 3.36116 3.37649 3.65403 3.66348 3.69508 3.70069 3.71451 3.76289 3.78058 3.87461 3.88456 3.89715 3.90866 3.91308 3.92465 3.92671 4.96536 4.97168 4.98937 5.00859 5.01599 5.03522 5.07919 5.35063 5.35892 5.38162 5.40261 5.42418 5.45384 5.47536 5.61927 5.62688 5.64030 5.64759 5.67062 5.69912 5.70996 49.85338 49.88619 49.89342 49.90637 49.91394 49.93953 49.95630 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 -0.682699 0.323410 0.397128 0.294343 -0.660609 0.389654 -0.753358 0.408160 0.274016 0.293617 -0.602038 0.330968 -0.657736 0.330023 0.362073 -0.742233 0.307749 0.419999 -0.713259 0.381996 0.298797 0.00000 3.9338 3.0906 -1.4788 5.2166 -53.9364 -31.8994 -51.3581 -4.0665 -0.6352 -2.8679 -8.2051 13.8319 -5.6268 -4.0665 -0.6352 -2.8679 21.8153 9.0569 -13.4759 15.8091 13.6027 -14.1564 20.3839 22.0212 5.9685 11.2065 -952.4528 -365.3299 -436.0930 -12.7329 4.5613 -26.8976 -28.5589 -23.5789 -11.3927 -183.9345 -183.6322 -136.8870 -1.6757 25.8134 -15.1013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF54 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.322055 RMSD=2.354e-09 Dipole=-0.4526205,-0.6795044,1.8829963 Quadrupole=-0.3693863,-3.3133216,3.6827079,2.2301849,8.333551,2.7174105 PG=C01 [X(H14O7)] 0 -0.9450931132 1.5973017052 -0.6777458117 0 -0.817173182 1.5817444689 0.2842174917 0 -0.0402879794 1.7009930329 -1.0536874481 0 2.1118073394 1.3389007341 -0.7024460205 0 -1.8209097526 -1.4688427001 1.4854346082 0 -1.8736593469 -1.3936491001 0.5051231152 0 -1.6493477879 -0.888773891 -1.157940091 0 -1.4623019047 0.0924393852 -1.0685628958 0 -1.5021505584 -2.3558711421 1.6753190113 0 -2.3182932379 -0.992338174 -1.8412374688 0 1.6644006283 1.4404314205 -1.5550411582 0 1.5975423311 0.5137200424 -1.8551125587 0 1.2126649718 -1.3514277017 -1.4045141131 0 1.4662346572 -1.1435395443 -0.4917626963 0 0.2426249568 -1.3914415182 -1.3979772707 0 -0.4421789283 0.7519578975 2.0685649231 0 -0.7218428487 1.1896461948 2.8779983229 0 -0.9753368593 -0.0783742589 1.9842006202 0 2.0250728051 0.0859164443 1.0222935152 0 1.2377014098 0.3598490736 1.5358837172 0 2.7126208089 -0.125053118 1.6605038151 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 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:-.9451,1.5973,-.6777;-.8172,1.5817,.2842;-.0403,1.701,-1.0537;2.1118,1.3389,-.7024;-1.8209,-1.4688,1.4854;-1.8737,-1.3936,.5051;-1.6493,-.8888,-1.1579;-1.4623,.0924,-1.0686;-1.5022,-2.3559,1.6753;-2.3183,-.9923,-1.8412;1.6644,1.4404,-1.555;1.5975,.5137,-1.8551;1.2127,-1.3514,-1.4045;1.4662,-1.1435,-.4918;.2426,-1.3914,-1.398;-.4422,.752,2.0686;-.7218,1.1896,2.878;-.9753,-.0784,1.9842;2.0251,.0859,1.0223;1.2377,.3598,1.5359;2.7126,-.1251,1.6605; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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/ CONF54 gas 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 35 395.1892997270 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) -0.0187922423 0.000000 0.970556 0.000000 0.985270 1.551696 0.000000 3.067902 3.100227 2.210429 0.000000 3.853264 3.428774 4.434593 5.304386 0.000000 3.347716 3.165111 3.920198 4.980863 0.984605 0.000000 2.628143 2.979227 3.050711 4.395031 2.711705 1.752425 0.000000 1.638552 2.112874 2.147042 3.802889 3.014814 2.203216 1.002873 0.000000 4.634091 4.231923 5.103201 5.689095 0.961500 1.559887 3.193963 3.677594 0.000000 3.153669 3.660167 3.614357 5.133937 3.397233 2.421602 0.961826 1.583190 3.858948 0.000000 2.757483 3.092095 1.795887 0.968194 5.464042 4.979373 4.069867 3.439479 5.905437 4.675695 0.000000 3.004220 3.398273 2.175865 1.507989 5.174517 4.610641 3.604904 3.187285 5.505143 4.195494 0.976374 0.000000 3.725469 3.946588 3.318169 2.922195 4.191440 3.629586 2.909633 3.058278 4.226642 3.575939 2.832172 1.957025 0.000000 3.655311 3.639130 3.267527 2.573647 3.849734 3.494457 3.196178 3.230583 3.870052 4.020770 2.801203 2.149994 0.969861 0.000000 3.295754 3.576700 3.124376 3.381180 3.546580 2.846130 1.972271 2.284117 3.663266 2.629461 3.172636 2.382103 0.970887 1.542693 0.000000 2.917148 2.003263 3.287954 3.813902 2.678226 3.016143 3.815703 3.364103 3.307081 4.674284 4.247610 4.428596 4.384634 3.713520 4.132800 0.000000 3.585992 2.624982 4.022952 4.568526 3.196051 3.691969 4.633454 4.162630 3.824397 5.438832 5.040723 5.314016 5.342218 4.646152 5.086863 0.961751 0.000000 3.145594 2.381376 3.642695 4.330958 1.702106 2.173615 3.314225 3.096075 2.357951 4.156060 4.669177 4.659464 4.229823 3.636790 3.827101 0.990367 1.571944 0.000000 3.741164 3.295545 3.344232 2.133593 4.174130 4.201987 4.382329 4.066141 4.339363 5.312934 2.933845 2.940283 2.935193 2.028849 3.349241 2.761454 3.493910 3.155109 0.000000 3.346048 2.698556 3.183992 2.594749 3.563953 3.717229 4.141352 3.760940 3.860229 5.087087 3.302052 3.413505 3.402210 2.534513 3.558755 1.805408 2.515879 2.300123 0.979167 0.000000 4.670416 4.155330 4.275487 2.843883 4.731735 4.896755 5.249159 4.992503 4.768759 6.190676 3.726827 3.743126 3.626044 2.687572 4.130245 3.299761 3.873792 3.702430 0.961531 1.557577 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:-.1449,-.4994,1.9006;.2484,.3728,1.7375;-1.0863,-.4105,1.6239;-2.4838,.6825,.3054;2.6978,.0557,-.6408;2.2154,-.7826,-.4566;1.0197,-1.9589,.0511;.581,-1.5067,.8313;2.8466,.0831,-1.5904;1.2364,-2.8555,.3236;-2.5985,-.204,.6774;-2.3805,-.7696,-.088;-1.208,-1.1104,-1.6173;-1.0156,-.16,-1.6332;-.4246,-1.5236,-1.2195;1.1436,1.8057,.6612;1.6259,2.5138,1.0981;1.8066,1.2584,.1695;-1.109,1.7426,-.9349;-.3198,1.9351,-.3882;-1.2554,2.5131,-1.4912; 1.3615382 1.0229138 0.8995166 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= 3.50D-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 -535.322054973753 -535.322054974 1 5.336096486886e+02 -2.056531790561e+03 5.924295794144e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 6.9540 178.29 0.0203 0.000 35 36 0.69319 -535.066499449 2 Singlet-A 7.2403 171.24 0.0323 0.000 34 36 0.69245 3 Singlet-A 7.5440 164.35 0.0334 0.000 33 36 0.69369 4 Singlet-A 7.8475 157.99 0.0330 0.000 31 36 0.54015 31 37 -0.14460 32 36 0.35767 32 37 -0.10908 35 37 0.15579 5 Singlet-A 7.8941 157.06 0.0096 0.000 30 36 0.17098 32 36 -0.26320 35 37 0.60537 6 Singlet-A 7.9300 156.35 0.0286 0.000 30 36 0.63058 30 37 0.13668 30 39 0.10395 35 37 -0.21215 7 Singlet-A 8.0136 154.72 0.0725 0.000 30 36 0.13972 31 36 -0.38385 32 36 0.49072 32 37 0.14827 35 37 0.19904 8 Singlet-A 8.1382 152.35 0.0531 0.000 29 36 0.63014 29 38 -0.11721 34 37 -0.16590 35 38 0.12081 9 Singlet-A 8.1531 152.07 0.0196 0.000 29 36 -0.14850 34 37 -0.15407 35 38 0.64737 10 Singlet-A 8.2071 151.07 0.0037 0.000 29 36 0.13836 34 37 0.65173 35 38 0.18235 11 Singlet-A 8.4386 146.93 0.0285 0.000 33 37 -0.24724 34 38 0.63529 12 Singlet-A 8.5066 145.75 0.0021 0.000 33 37 0.11719 35 39 0.67426 13 Singlet-A 8.5259 145.42 0.0107 0.000 33 37 0.60868 33 38 0.11249 34 38 0.25163 35 39 -0.13260 14 Singlet-A 8.7325 141.98 0.0242 0.000 28 36 -0.33469 31 37 0.23478 32 36 0.11720 32 37 -0.18136 32 38 -0.10180 33 37 0.11474 33 38 -0.15162 34 39 0.42092 35 40 -0.11413 15 Singlet-A 8.7731 141.32 0.0044 0.000 31 37 -0.26682 32 36 -0.14888 32 37 0.36397 32 38 0.13621 32 39 -0.13809 34 39 0.40784 16 Singlet-A 8.7794 141.22 0.0062 0.000 28 36 -0.14189 33 38 0.64194 34 39 0.11558 17 Singlet-A 8.8197 140.58 0.0157 0.000 28 36 -0.10117 31 36 0.19161 31 37 0.33496 31 38 -0.29899 32 37 0.37922 32 38 -0.13689 34 39 -0.17405 18 Singlet-A 8.8439 140.19 0.0394 0.000 28 36 0.49087 30 37 0.20626 31 37 0.19291 32 38 -0.16355 34 39 0.23101 35 40 -0.12880 19 Singlet-A 8.9020 139.28 0.0085 0.000 28 36 -0.25370 30 36 -0.17482 30 37 0.55237 30 39 0.26611 20 Singlet-A 9.0269 137.35 0.0536 0.000 33 38 -0.10992 33 39 -0.40683 34 40 0.10016 35 40 0.51206 PT1618.500S Mon Apr 24 10:03:51 2023 -19.15504 -19.14507 -19.14497 -19.14162 -19.11656 -19.10960 -19.10671 -1.04958 -1.03657 -1.03126 -1.02508 -1.00828 -0.99980 -0.99001 -0.57589 -0.56403 -0.55694 -0.54937 -0.52796 -0.52106 -0.51250 -0.45380 -0.43684 -0.41684 -0.41056 -0.39107 -0.38662 -0.36828 -0.35234 -0.34229 -0.34026 -0.33921 -0.32017 -0.30765 -0.29665 -0.01356 0.02022 0.02939 0.04009 0.06804 0.08357 0.10055 0.10400 0.10681 0.12416 0.13071 0.14045 0.14506 0.15532 0.15903 0.16815 0.17606 0.18453 0.20598 0.20890 0.21183 0.21622 0.22409 0.22989 0.23771 0.24507 0.24834 0.24979 0.25474 0.25940 0.26584 0.26864 0.28260 0.28606 0.29718 0.32022 0.33062 0.39774 0.41770 0.43727 0.45765 0.46991 0.48295 0.50226 0.50614 0.52969 0.54211 0.55095 0.55957 0.56765 0.58439 0.59355 0.60981 0.63123 0.64231 0.65501 0.88761 0.91909 0.93101 0.94714 0.96481 0.97996 0.98326 0.99968 1.00372 1.00533 1.02101 1.02976 1.03994 1.04435 1.04900 1.06324 1.06742 1.07606 1.09138 1.09773 1.14136 1.17129 1.23681 1.25331 1.26267 1.27332 1.30136 1.30384 1.32090 1.33262 1.34452 1.35771 1.37330 1.38902 1.42197 1.42843 1.44022 1.48203 1.49429 1.50782 1.52243 1.54056 1.56074 1.58991 1.60910 1.62340 1.62763 1.66161 1.70535 1.72068 1.72590 1.75625 1.76816 1.78707 1.80561 1.84178 1.99783 2.01489 2.01982 2.02652 2.09686 2.15526 2.17267 2.21141 2.27488 2.30291 2.30519 2.31678 2.34808 2.42276 2.45362 2.47464 2.48249 2.51580 2.60048 2.61594 2.64881 2.65980 2.67275 2.70280 2.73140 2.78106 2.82142 2.83544 3.05057 3.06022 3.07142 3.09455 3.10760 3.11494 3.13420 3.14112 3.14716 3.15773 3.17058 3.18679 3.19262 3.21727 3.28186 3.28882 3.29675 3.32013 3.33946 3.36116 3.37649 3.65403 3.66348 3.69508 3.70069 3.71451 3.76289 3.78058 3.87461 3.88456 3.89715 3.90866 3.91308 3.92465 3.92671 4.96536 4.97168 4.98937 5.00859 5.01599 5.03522 5.07919 5.35063 5.35892 5.38162 5.40261 5.42418 5.45384 5.47536 5.61927 5.62688 5.64030 5.64759 5.67062 5.69912 5.70996 49.85338 49.88619 49.89342 49.90637 49.91394 49.93953 49.95630 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 -0.682699 0.323410 0.397128 0.294343 -0.660609 0.389654 -0.753358 0.408160 0.274016 0.293617 -0.602038 0.330968 -0.657736 0.330023 0.362073 -0.742233 0.307749 0.419999 -0.713259 0.381996 0.298797 -0.00000 3.9338 3.0906 -1.4788 5.2166 -53.9364 -31.8994 -51.3581 -4.0665 -0.6352 -2.8679 -8.2051 13.8319 -5.6268 -4.0665 -0.6352 -2.8679 21.8153 9.0569 -13.4759 15.8091 13.6027 -14.1564 20.3839 22.0212 5.9685 11.2065 -952.4528 -365.3299 -436.0930 -12.7329 4.5613 -26.8976 -28.5589 -23.5789 -11.3927 -183.9345 -183.6322 -136.8870 -1.6757 25.8134 -15.1013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF54 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.322055 RMSD=2.354e-09 PG=C01 [X(H14O7)] 0 -0.9450931132 1.5973017052 -0.6777458117 0 -0.817173182 1.5817444689 0.2842174917 0 -0.0402879794 1.7009930329 -1.0536874481 0 2.1118073394 1.3389007341 -0.7024460205 0 -1.8209097526 -1.4688427001 1.4854346082 0 -1.8736593469 -1.3936491001 0.5051231152 0 -1.6493477879 -0.888773891 -1.157940091 0 -1.4623019047 0.0924393852 -1.0685628958 0 -1.5021505584 -2.3558711421 1.6753190113 0 -2.3182932379 -0.992338174 -1.8412374688 0 1.6644006283 1.4404314205 -1.5550411582 0 1.5975423311 0.5137200424 -1.8551125587 0 1.2126649718 -1.3514277017 -1.4045141131 0 1.4662346572 -1.1435395443 -0.4917626963 0 0.2426249568 -1.3914415182 -1.3979772707 0 -0.4421789283 0.7519578975 2.0685649231 0 -0.7218428487 1.1896461948 2.8779983229 0 -0.9753368593 -0.0783742589 1.9842006202 0 2.0250728051 0.0859164443 1.0222935152 0 1.2377014098 0.3598490736 1.5358837172 0 2.7126208089 -0.125053118 1.6605038151 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 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:-.9451,1.5973,-.6777;-.8172,1.5817,.2842;-.0403,1.701,-1.0537;2.1118,1.3389,-.7024;-1.8209,-1.4688,1.4854;-1.8737,-1.3936,.5051;-1.6493,-.8888,-1.1579;-1.4623,.0924,-1.0686;-1.5022,-2.3559,1.6753;-2.3183,-.9923,-1.8412;1.6644,1.4404,-1.555;1.5975,.5137,-1.8551;1.2127,-1.3514,-1.4045;1.4662,-1.1435,-.4918;.2426,-1.3914,-1.398;-.4422,.752,2.0686;-.7218,1.1896,2.878;-.9753,-.0784,1.9842;2.0251,.0859,1.0223;1.2377,.3598,1.5359;2.7126,-.1251,1.6605; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF54 gas 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 35 395.1892997270 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) -0.0187922423 0.000000 0.970556 0.000000 0.985270 1.551696 0.000000 3.067902 3.100227 2.210429 0.000000 3.853264 3.428774 4.434593 5.304386 0.000000 3.347716 3.165111 3.920198 4.980863 0.984605 0.000000 2.628143 2.979227 3.050711 4.395031 2.711705 1.752425 0.000000 1.638552 2.112874 2.147042 3.802889 3.014814 2.203216 1.002873 0.000000 4.634091 4.231923 5.103201 5.689095 0.961500 1.559887 3.193963 3.677594 0.000000 3.153669 3.660167 3.614357 5.133937 3.397233 2.421602 0.961826 1.583190 3.858948 0.000000 2.757483 3.092095 1.795887 0.968194 5.464042 4.979373 4.069867 3.439479 5.905437 4.675695 0.000000 3.004220 3.398273 2.175865 1.507989 5.174517 4.610641 3.604904 3.187285 5.505143 4.195494 0.976374 0.000000 3.725469 3.946588 3.318169 2.922195 4.191440 3.629586 2.909633 3.058278 4.226642 3.575939 2.832172 1.957025 0.000000 3.655311 3.639130 3.267527 2.573647 3.849734 3.494457 3.196178 3.230583 3.870052 4.020770 2.801203 2.149994 0.969861 0.000000 3.295754 3.576700 3.124376 3.381180 3.546580 2.846130 1.972271 2.284117 3.663266 2.629461 3.172636 2.382103 0.970887 1.542693 0.000000 2.917148 2.003263 3.287954 3.813902 2.678226 3.016143 3.815703 3.364103 3.307081 4.674284 4.247610 4.428596 4.384634 3.713520 4.132800 0.000000 3.585992 2.624982 4.022952 4.568526 3.196051 3.691969 4.633454 4.162630 3.824397 5.438832 5.040723 5.314016 5.342218 4.646152 5.086863 0.961751 0.000000 3.145594 2.381376 3.642695 4.330958 1.702106 2.173615 3.314225 3.096075 2.357951 4.156060 4.669177 4.659464 4.229823 3.636790 3.827101 0.990367 1.571944 0.000000 3.741164 3.295545 3.344232 2.133593 4.174130 4.201987 4.382329 4.066141 4.339363 5.312934 2.933845 2.940283 2.935193 2.028849 3.349241 2.761454 3.493910 3.155109 0.000000 3.346048 2.698556 3.183992 2.594749 3.563953 3.717229 4.141352 3.760940 3.860229 5.087087 3.302052 3.413505 3.402210 2.534513 3.558755 1.805408 2.515879 2.300123 0.979167 0.000000 4.670416 4.155330 4.275487 2.843883 4.731735 4.896755 5.249159 4.992503 4.768759 6.190676 3.726827 3.743126 3.626044 2.687572 4.130245 3.299761 3.873792 3.702430 0.961531 1.557577 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:-.1449,-.4994,1.9006;.2484,.3728,1.7375;-1.0863,-.4105,1.6239;-2.4838,.6825,.3054;2.6978,.0557,-.6408;2.2154,-.7826,-.4566;1.0197,-1.9589,.0511;.581,-1.5067,.8313;2.8466,.0831,-1.5904;1.2364,-2.8555,.3236;-2.5985,-.204,.6774;-2.3805,-.7696,-.088;-1.208,-1.1104,-1.6173;-1.0156,-.16,-1.6332;-.4246,-1.5236,-1.2195;1.1436,1.8057,.6612;1.6259,2.5138,1.0981;1.8066,1.2584,.1695;-1.109,1.7426,-.9349;-.3198,1.9351,-.3882;-1.2554,2.5131,-1.4912; 1.3615382 1.0229138 0.8995166 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= 2.20D-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 -535.327686215959 -535.344216963560 -0.016530747600 -535.344334059707 -0.000117096148 -535.344417936862 -0.000083877154 -535.344433728823 -0.000015791961 -535.344434027229 -0.000000298406 -535.344434083140 -0.000000055911 -535.344434089151 -0.000000006011 -535.344434089187 -0.000000000036 -535.344434089228 -0.000000000041 -535.344434089 10 5.335464216388e+02 -2.056633880294e+03 5.925725170812e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT558.600S Mon Apr 24 10:05:01 2023 -19.15256 -19.14335 -19.14248 -19.13955 -19.11561 -19.10955 -19.10631 -1.04639 -1.03345 -1.02796 -1.02207 -1.00606 -0.99745 -0.98788 -0.57251 -0.56080 -0.55351 -0.54632 -0.52576 -0.51888 -0.51088 -0.45207 -0.43519 -0.41552 -0.40953 -0.39107 -0.38656 -0.36845 -0.35048 -0.34116 -0.33859 -0.33786 -0.31955 -0.30775 -0.29702 -0.01326 0.01996 0.02917 0.03986 0.06729 0.08300 0.10107 0.10345 0.10723 0.12432 0.13052 0.14012 0.14412 0.15425 0.15798 0.16590 0.17469 0.18293 0.20361 0.20628 0.20830 0.21405 0.22133 0.22734 0.23223 0.24297 0.24486 0.24666 0.25237 0.25791 0.26274 0.26653 0.27913 0.28380 0.29208 0.31163 0.31844 0.38214 0.40638 0.41226 0.43055 0.43945 0.46337 0.46890 0.48062 0.50199 0.50930 0.51198 0.51919 0.52905 0.53597 0.54150 0.55234 0.58155 0.58983 0.59657 0.61008 0.62372 0.63678 0.64943 0.65240 0.67679 0.68853 0.70497 0.71307 0.73096 0.74021 0.75192 0.77105 0.79113 0.79813 0.80770 0.82309 0.84305 0.85628 0.86326 0.86996 0.88148 0.89578 0.89899 0.90883 0.91915 0.92944 0.93367 0.93858 0.94831 0.96134 0.97334 0.98364 0.98749 0.99879 1.00146 1.00829 1.01973 1.02481 1.03914 1.04982 1.05676 1.06559 1.07312 1.09988 1.10124 1.11107 1.11932 1.12821 1.13455 1.15435 1.16830 1.17705 1.18396 1.18868 1.21409 1.23665 1.24478 1.25949 1.27848 1.28602 1.29198 1.30954 1.31539 1.33326 1.34814 1.35810 1.38306 1.39401 1.40326 1.43380 1.44887 1.46044 1.47638 1.49482 1.50151 1.52393 1.53828 1.54980 1.55400 1.57152 1.58065 1.61255 1.65244 1.66139 1.68495 1.74852 1.76018 1.77799 1.80139 1.84791 1.87138 1.88635 1.95315 1.96648 1.99069 2.00863 2.06650 2.08872 2.09842 2.16587 2.17727 2.22095 2.23939 2.29774 2.64952 2.67223 2.69924 2.70669 2.72341 2.74677 2.75498 2.81256 2.83919 2.85241 2.87404 2.88719 2.96088 2.96745 3.08400 3.10288 3.11648 3.15357 3.17001 3.18100 3.21317 3.22334 3.24628 3.26006 3.27713 3.29777 3.32372 3.33266 3.34473 3.36565 3.37371 3.39328 3.39821 3.41235 3.42486 3.44207 3.44525 3.45028 3.46033 3.46913 3.48795 3.49793 3.51299 3.52054 3.53200 3.53359 3.56048 3.58642 3.62232 3.75100 3.78245 3.80241 3.82165 3.86329 3.89349 3.92509 3.98657 3.99672 4.01535 4.05229 4.09988 4.12482 4.14236 4.15242 4.16403 4.18184 4.19491 4.23189 4.28148 4.28475 4.31382 4.32090 4.33662 4.35898 4.36393 4.38062 4.38918 4.61289 4.61916 4.63280 4.64648 4.68116 4.73400 4.74416 4.79795 4.82010 4.83121 4.85488 4.86293 4.88508 4.89511 5.01423 5.03014 5.03401 5.07554 5.09657 5.11251 5.12763 5.15559 5.16592 5.18365 5.18602 5.20710 5.21712 5.22490 5.24106 5.24881 5.26154 5.27627 5.29569 5.31157 5.32018 5.32621 5.33555 5.35117 5.37350 5.38759 5.39329 5.40177 5.42263 5.44509 5.46308 5.46768 5.47615 5.49217 5.50716 5.54546 5.56238 5.56617 5.57142 5.58385 5.59222 5.61548 5.62186 5.63759 5.66062 5.67892 5.70022 5.72865 5.73652 5.74385 5.76396 5.78105 5.79153 5.81672 5.83834 5.90067 6.89787 6.92358 6.96692 6.97787 6.98595 6.99721 7.00539 7.02527 7.02611 7.05351 7.06143 7.07914 7.09447 7.14008 14.33517 14.34581 14.34738 14.36280 14.37564 14.37706 14.38882 14.39612 14.40617 14.40840 14.41344 14.42154 14.42607 14.43569 14.44277 14.44793 14.46095 14.47243 14.48169 14.48605 14.50260 14.64789 14.65769 14.66292 14.66774 14.69089 14.69966 14.72420 15.02211 15.03264 15.04657 15.05945 15.07781 15.10452 15.11902 49.98428 49.99274 50.01881 50.02943 50.04317 50.05826 50.07912 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 -0.688166 0.296425 0.392266 0.258455 -0.672279 0.427482 -0.748116 0.482451 0.231682 0.254070 -0.562952 0.301302 -0.644578 0.308594 0.344060 -0.706177 0.259598 0.463573 -0.649643 0.393013 0.258940 -0.00000 3.7218 2.8837 -1.3592 4.9005 -52.9227 -32.0373 -50.6756 -3.7075 -0.5440 -2.7010 -7.7108 13.1745 -5.4637 -3.7075 -0.5440 -2.7010 20.8389 8.1087 -12.7357 15.0866 12.9360 -13.4262 18.9667 20.7918 5.6805 10.8021 -937.9546 -367.8122 -430.3401 -9.6667 2.7510 -26.0751 -26.5273 -22.0038 -11.6616 -183.6516 -181.3302 -135.6112 -1.6907 26.1979 -13.4978 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF54 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3444341 RMSD=1.726e-09 Dipole=-0.4419418,-0.6337441,1.7664347 Quadrupole=-0.3770565,-3.2490489,3.6261054,2.1093471,7.829415,2.6028422 PG=C01 [X(H14O7)] 0 -0.9450931132 1.5973017052 -0.6777458117 0 -0.817173182 1.5817444689 0.2842174917 0 -0.0402879794 1.7009930329 -1.0536874481 0 2.1118073394 1.3389007341 -0.7024460205 0 -1.8209097526 -1.4688427001 1.4854346082 0 -1.8736593469 -1.3936491001 0.5051231152 0 -1.6493477879 -0.888773891 -1.157940091 0 -1.4623019047 0.0924393852 -1.0685628958 0 -1.5021505584 -2.3558711421 1.6753190113 0 -2.3182932379 -0.992338174 -1.8412374688 0 1.6644006283 1.4404314205 -1.5550411582 0 1.5975423311 0.5137200424 -1.8551125587 0 1.2126649718 -1.3514277017 -1.4045141131 0 1.4662346572 -1.1435395443 -0.4917626963 0 0.2426249568 -1.3914415182 -1.3979772707 0 -0.4421789283 0.7519578975 2.0685649231 0 -0.7218428487 1.1896461948 2.8779983229 0 -0.9753368593 -0.0783742589 1.9842006202 0 2.0250728051 0.0859164443 1.0222935152 0 1.2377014098 0.3598490736 1.5358837172 0 2.7126208089 -0.125053118 1.6605038151