Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF41 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:-1.1659,2.4919,-.682;-.5292,2.3434,.0693;-.6455,2.8663,-1.3949;2.9514,-.0515,-.8525;-1.9484,.0223,-.9968;-2.8365,-.0193,-1.355;1.1472,-2.2742,1.0835;1.6388,-2.6184,1.8303;-1.7071,.9888,-.936;1.6871,-1.5567,.7087;2.1133,-.1176,-.3921;1.4515,-.4471,-1.0529;.2498,-1.261,-1.8924;-.6025,-.8256,-1.6708;.2158,-2.1144,-1.4521;-.9896,-.4969,1.7957;-1.5186,-.456,.9889;-.3477,-1.2076,1.6385;.5078,1.7536,1.2165;1.2105,1.2938,.737;-.0197,1.0258,1.6084; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071382/Gau-17241.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071382/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF41/ #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/ CONF41 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 2 4 5 5 5 7 7 7 10 11 12 13 13 16 16 16 19 19 2 3 9 19 11 6 9 14 8 10 18 11 12 13 14 15 17 18 21 20 21 0.996 0.9587 1.6176 1.6551 0.9586 0.9585 0.998 1.7276 0.9581 0.973 1.9184 1.8613 0.9915 1.6767 0.9824 0.961 0.9656 0.9705 1.8151 0.967 0.9806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 7 4 4 10 12 12 14 17 17 18 2 2 20 16 1 1 1 5 5 5 7 7 7 10 11 11 11 13 13 13 16 16 16 19 19 19 21 3 9 9 9 14 14 10 18 18 11 10 12 12 14 15 15 18 21 21 20 21 21 19 105.7933 101.1777 115.3274 106.7816 123.6891 108.1043 106.2953 111.9641 97.6925 157.6711 122.516 106.6452 89.104 107.0817 103.1235 105.0407 104.9566 99.8449 104.137 106.3232 101.7963 103.6645 162.0533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 11 5 7 1 1 11 5 7 2 9 12 14 18 2 9 12 14 18 19 5 13 13 16 19 5 13 13 16 13 4 1 18 14 13 4 1 18 14 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.202 183.7833 170.3975 172.0919 183.9671 174.4919 192.7757 185.6144 191.8714 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 3 3 9 9 6 6 9 9 8 18 8 8 10 10 7 7 4 4 10 10 17 18 2 20 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 10 10 11 11 11 11 16 16 19 19 5 5 5 5 19 19 19 19 13 13 13 13 10 10 16 16 16 16 11 11 13 13 13 13 21 21 21 21 6 14 6 14 20 21 20 21 12 15 12 15 11 11 17 21 17 21 4 12 14 15 14 15 19 19 16 16 152.2828 -70.5809 -95.5534 41.5829 -45.5676 -152.0809 72.4682 -34.0451 166.9439 -86.4695 39.4988 146.0854 -172.8056 -57.1664 -164.2209 94.3082 86.404 -15.0669 -134.3005 -25.0459 -145.0806 106.2571 93.4652 -15.1971 -39.7679 68.5226 58.2225 -52.0359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 394.2529289885 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= 3.67D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 26 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00202 0.00387 0.00435 0.00493 0.00608 0.00870 0.00876 0.01344 0.01597 0.01837 0.02113 0.02302 0.02587 0.03187 0.03223 0.03895 0.04600 0.04883 0.05153 0.05480 0.05834 0.06024 0.06738 0.06841 0.07339 0.07758 0.08060 0.08551 0.08974 0.09153 0.09644 0.09965 0.10586 0.11683 0.12760 0.13863 0.15270 0.16469 0.19274 0.22199 0.38363 0.44522 0.47517 0.47904 0.50394 0.50896 0.51623 0.53492 0.54398 0.55018 0.55697 0.55783 0.55875 0.55962 0.57664 0.79084 -6.74147196e-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 1.87854 1.81513 3.17646 3.20401 1.81727 1.81712 1.87599 3.42957 1.81707 1.84533 3.66630 3.58935 1.87462 3.24821 1.84948 1.82774 1.83532 1.83531 3.48708 1.83626 1.85404 1.87269 1.80599 2.23003 1.86901 2.19857 1.90196 1.87091 2.14091 1.78969 2.58637 2.23369 1.87287 1.52769 1.96154 1.71710 1.83559 1.83813 1.76800 1.83897 1.92900 1.76414 1.80774 2.79929 2.95456 2.99082 3.20860 2.93143 2.94672 3.29212 2.97274 3.48575 3.24231 3.39866 2.74945 -1.03873 -1.40284 1.09216 -1.13728 -3.00459 1.22668 -0.64063 2.90713 -1.59204 0.59899 2.38300 2.94982 -1.05809 -2.54060 1.95132 1.68510 -0.10616 -2.33428 -0.41218 -2.32944 2.08457 1.76474 -0.10443 -0.64198 1.26965 1.01017 -0.98835 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00023 -0.00013 -0.00001 -0.00002 0.00002 -0.00014 -0.00002 0.00002 0.00008 -0.00040 -0.00005 0.00024 -0.00001 -0.00003 -0.00003 -0.00001 0.00029 -0.00003 -0.00003 -0.00001 -0.00009 -0.00071 -0.00002 0.00011 0.00001 -0.00000 0.00002 -0.00016 0.00001 -0.00005 -0.00007 -0.00006 -0.00018 0.00018 -0.00002 -0.00003 0.00013 -0.00010 0.00046 -0.00011 0.00003 -0.00001 -0.00001 0.00014 0.00002 0.00004 -0.00001 -0.00000 0.00021 -0.00004 -0.00032 -0.00019 0.00021 0.00026 -0.00039 -0.00034 0.00087 0.00078 -0.00013 -0.00022 -0.00005 0.00011 -0.00020 -0.00004 -0.00033 -0.00040 0.00030 0.00017 0.00039 0.00026 0.00057 0.00042 0.00006 0.00003 0.00015 0.00011 -0.00037 -0.00038 0.00048 0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00005 0.00000 -0.00000 0.00007 0.00006 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00003 0.00014 -0.00012 -0.00000 0.00003 0.00009 0.00001 0.00013 0.00005 -0.00008 0.00001 -0.00001 0.00019 0.00015 -0.00012 0.00004 -0.00000 -0.00011 0.00009 0.00001 0.00012 -0.00001 0.00002 0.00005 -0.00013 -0.00002 -0.00009 -0.00019 0.00029 0.00000 0.00013 0.00018 0.00016 -0.00001 0.00012 -0.00002 0.00011 0.00012 0.00010 0.00011 0.00009 0.00010 -0.00001 -0.00005 -0.00016 -0.00037 -0.00018 -0.00002 0.00012 -0.00013 0.00000 -0.00001 0.00013 0.00003 0.00004 -0.00003 -0.00002 0.00019 0.00018 -0.00011 -0.00015 0.00000 -0.00000 -0.00025 -0.00011 -0.00000 -0.00001 0.00002 -0.00009 -0.00001 0.00002 0.00016 -0.00034 -0.00004 0.00024 -0.00001 -0.00003 -0.00004 -0.00001 0.00025 -0.00004 -0.00005 -0.00004 0.00006 -0.00083 -0.00002 0.00014 0.00010 0.00000 0.00015 -0.00011 -0.00007 -0.00005 -0.00008 0.00013 -0.00003 0.00006 0.00001 -0.00003 0.00002 -0.00001 0.00047 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00000 -0.00005 -0.00021 0.00029 0.00021 0.00010 -0.00014 -0.00003 0.00020 0.00038 -0.00041 -0.00022 0.00099 0.00088 -0.00002 -0.00013 0.00005 0.00010 -0.00025 -0.00020 -0.00070 -0.00059 0.00029 0.00029 0.00026 0.00026 0.00056 0.00054 0.00009 0.00006 0.00012 0.00009 -0.00018 -0.00021 0.00038 -0.00014 1.87854 1.81512 3.17621 3.20390 1.81726 1.81711 1.87601 3.42947 1.81705 1.84536 3.66646 3.58901 1.87458 3.24845 1.84947 1.82772 1.83528 1.83530 3.48733 1.83622 1.85400 1.87266 1.80605 2.22921 1.86899 2.19871 1.90206 1.87091 2.14106 1.78958 2.58629 2.23364 1.87279 1.52782 1.96151 1.71715 1.83560 1.83810 1.76802 1.83896 1.92947 1.76415 1.80776 2.79930 2.95459 2.99082 3.20860 2.93138 2.94651 3.29240 2.97296 3.48584 3.24217 3.39863 2.74965 -1.03835 -1.40325 1.09194 -1.13629 -3.00371 1.22666 -0.64076 2.90719 -1.59194 0.59874 2.38280 2.94912 -1.05868 -2.54032 1.95161 1.68536 -0.10590 -2.33372 -0.41163 -2.32935 2.08463 1.76486 -0.10434 -0.64216 1.26944 1.01055 -0.98849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.001049 0.000234 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.239187e-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 2 4 5 5 5 7 7 7 10 11 12 13 13 16 16 16 19 19 2 3 9 19 11 6 9 14 8 10 18 11 12 13 14 15 17 18 21 20 21 0.9941 0.9605 1.6809 1.6955 0.9617 0.9616 0.9927 1.8148 0.9615 0.9765 1.9401 1.8994 0.992 1.7189 0.9787 0.9672 0.9712 0.9712 1.8453 0.9717 0.9811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 10 7 4 4 10 12 12 14 17 17 18 2 2 20 16 1 1 1 5 5 5 7 7 7 10 11 11 11 13 13 13 16 16 16 19 19 19 21 3 9 9 9 14 14 10 18 18 11 10 12 12 14 15 15 18 21 21 20 21 21 19 107.2975 103.4758 127.7714 107.0861 125.9688 108.9742 107.1952 122.665 102.5419 148.1879 127.9812 107.3078 87.5304 112.3882 98.3823 105.1713 105.3173 101.299 105.3652 110.5237 101.0779 103.5759 160.3877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 11 5 7 1 1 11 5 2 9 12 14 18 2 9 12 14 19 5 13 13 16 19 5 13 13 13 4 1 18 14 13 4 1 18 -1 -1 -1 -1 -1 -2 -2 -2 -2 169.2837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.3612 183.8392 167.9584 168.8346 188.6244 170.3255 199.7186 185.7709 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 3 3 9 9 6 6 9 9 8 18 8 8 10 10 7 7 4 4 10 10 17 18 2 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 10 10 11 11 11 11 16 16 19 5 5 5 5 19 19 19 19 13 13 13 13 10 10 16 16 16 16 11 11 13 13 13 13 21 21 21 6 14 6 14 20 21 20 21 12 15 12 15 11 11 17 21 17 21 4 12 14 15 14 15 19 19 16 157.5318 -59.515 -80.3769 62.5762 -65.1616 -172.1504 70.2836 -36.7052 166.5666 -91.217 34.3195 136.5359 169.0123 -60.6243 -145.5658 111.8025 96.5492 -6.0825 -133.7441 -23.6161 -133.4672 119.4368 101.1124 -5.9836 -36.7828 72.7457 57.8785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0185930425 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:-1.1659,2.4919,-.682;-.5292,2.3435,.0693;-.6455,2.8663,-1.3949;2.9514,-.0515,-.8525;-1.9484,.0223,-.9968;-2.8365,-.0193,-1.355;1.1472,-2.2741,1.0835;1.6388,-2.6184,1.8303;-1.7071,.9888,-.936;1.6871,-1.5567,.7087;2.1133,-.1176,-.3921;1.4515,-.4471,-1.0528;.2498,-1.261,-1.8924;-.6025,-.8256,-1.6708;.2158,-2.1144,-1.452;-.9896,-.4969,1.7957;-1.5186,-.456,.9889;-.3477,-1.2076,1.6385;.5078,1.7536,1.2165;1.2105,1.2938,.737;-.0197,1.0259,1.6084; 0.000000 0.995969 0.000000 0.958746 1.559142 0.000000 4.842578 4.324445 4.663290 0.000000 2.609625 2.922054 3.153475 4.902493 0.000000 3.090228 3.596477 3.623314 5.809762 0.958522 0.000000 5.584137 5.016100 5.981698 3.455872 4.379938 5.186574 0.000000 6.347656 5.693945 6.760317 3.938165 5.275718 6.076961 0.958063 0.000000 1.617568 2.057448 2.205126 4.774055 0.998048 1.570758 4.782523 5.644402 0.000000 5.144344 4.531201 5.424836 2.510216 4.314869 5.204296 0.972975 1.545211 4.550271 0.000000 4.200754 3.640392 4.185719 0.958567 4.108785 5.043476 2.785905 3.379083 4.014394 1.861253 0.000000 3.952922 3.601326 3.936105 1.564107 3.432566 4.319814 2.827493 3.614191 3.471645 2.095146 0.991510 0.000000 4.189624 4.176975 4.252467 3.137335 2.698315 3.369810 3.269217 4.198869 3.131445 2.986407 2.651533 1.676689 0.000000 3.507234 3.616131 3.702446 3.728157 1.727625 2.395942 3.570161 4.527186 2.247756 3.382082 3.084100 2.178063 0.982365 0.000000 4.870297 4.768882 5.054971 3.478333 3.075106 3.703389 2.705921 3.612877 3.687004 2.672899 2.951487 2.113392 0.960974 1.542230 0.000000 3.886253 3.355573 4.648599 4.768931 2.997763 3.683200 2.869101 3.377869 3.191252 3.077206 3.815478 3.751717 3.965062 3.503499 3.823189 0.000000 3.406779 3.108241 4.181187 4.851330 2.087201 2.724254 3.228211 3.918278 2.414146 3.400939 3.900260 3.604197 3.475236 2.837281 3.422973 0.965590 0.000000 4.443014 3.886543 5.087922 4.292515 3.319533 4.070264 1.918425 2.444000 3.646925 2.264231 3.371606 3.325470 3.581470 3.341009 3.269716 0.970466 1.535533 0.000000 2.636481 1.655138 3.063978 3.675672 3.732195 4.576077 4.080373 4.557415 3.181862 3.550580 2.943890 3.299024 4.338170 4.027657 4.708323 2.764534 3.006740 3.111098 0.000000 3.016031 2.138747 3.234609 2.714283 3.821202 4.741210 3.585335 4.084623 3.377074 2.890226 2.020392 2.508476 3.789964 3.684663 4.171065 3.027887 3.251668 3.081888 0.967001 0.000000 2.951167 2.089158 3.577588 4.005554 3.393266 4.220049 3.539391 4.009991 3.053343 3.223681 3.139917 3.378805 4.190239 3.810672 4.391281 1.815113 2.196893 2.257633 0.980572 1.531213 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:2.781,-.1534,-.5212;2.1457,-.919,-.5668;2.9175,.1269,-1.4278;-1.5803,-.1581,-2.6257;1.3441,1.4309,.9739;1.8967,2.0239,1.4856;-2.6777,-.273,.6493;-3.383,-.9049,.7951;1.9565,.8835,.407;-2.3486,-.4345,-.252;-1.2387,-.2623,-1.7362;-.9846,.6431,-1.4217;-.7654,2.0765,-.5799;.0283,1.9597,-.0129;-1.508,2.0871,.0299;-.1767,-.9979,1.854;.3223,-.1715,1.8369;-1.0791,-.7509,1.596;.8507,-1.9491,-.5297;.1756,-1.5577,-1.1008;.5028,-1.8014,.3751; 1.3888916 0.9727913 0.9001900 -19.14574 -19.14148 -19.14070 -19.13565 -19.12819 -19.11227 -19.11148 -1.04530 -1.03680 -1.03019 -1.02288 -1.01425 -1.00755 -0.99395 -0.57042 -0.56250 -0.54997 -0.54666 -0.53843 -0.52612 -0.52063 -0.44794 -0.44172 -0.41853 -0.40194 -0.39673 -0.39160 -0.37065 -0.34635 -0.34106 -0.33606 -0.33316 -0.32902 -0.31276 -0.30325 -0.00993 0.02071 0.03318 0.04656 0.05828 0.07689 0.10047 0.10687 0.11562 0.12255 0.13421 0.13799 0.14256 0.15477 0.15890 0.16740 0.17836 0.18496 0.19033 0.20176 0.20772 0.21338 0.21816 0.22746 0.24243 0.24799 0.25150 0.25786 0.25896 0.26598 0.27599 0.28111 0.28856 0.30078 0.30209 0.32258 0.35108 0.38064 0.40920 0.43107 0.45184 0.45848 0.49253 0.49860 0.51714 0.52682 0.53764 0.54337 0.55719 0.57272 0.58611 0.60298 0.61994 0.63057 0.63644 0.66587 0.90113 0.93059 0.93564 0.94657 0.95799 0.97928 0.98794 1.00058 1.00442 1.01716 1.03019 1.03481 1.04551 1.05674 1.06772 1.07503 1.07641 1.08048 1.09749 1.09935 1.12056 1.19598 1.22910 1.25003 1.25787 1.27145 1.30180 1.30881 1.31206 1.33692 1.35049 1.37154 1.38365 1.40431 1.41928 1.42451 1.44411 1.45210 1.47001 1.47069 1.53092 1.55087 1.56794 1.57965 1.62049 1.63665 1.65386 1.66089 1.68256 1.71229 1.73642 1.75867 1.77968 1.79548 1.79943 1.83633 1.99929 2.00893 2.01372 2.03791 2.04887 2.14831 2.17931 2.24653 2.27942 2.30801 2.31690 2.35464 2.39462 2.43825 2.49066 2.49322 2.51882 2.56855 2.59528 2.62936 2.65563 2.67763 2.68529 2.73049 2.74984 2.78083 2.81770 2.82292 3.05449 3.07295 3.08061 3.09686 3.10725 3.11417 3.12407 3.14173 3.14900 3.15858 3.16636 3.17588 3.19999 3.22125 3.29564 3.30083 3.30774 3.31758 3.32639 3.35123 3.37562 3.64448 3.65885 3.69189 3.71358 3.73156 3.74704 3.76610 3.87733 3.89831 3.90678 3.91539 3.92313 3.93063 3.94748 4.98135 4.98646 4.99151 5.00385 5.01895 5.03364 5.05809 5.34026 5.36908 5.39852 5.40777 5.42001 5.46137 5.49384 5.64358 5.64727 5.65617 5.66734 5.68771 5.69944 5.72755 49.86594 49.87302 49.89248 49.91459 49.92311 49.93581 49.96660 1-A. -1.9770 2.4063 -2.0200 3.7120 -39.9632 -53.2476 -42.6857 10.1388 1.2775 5.1058 5.3356 -7.9488 2.6132 10.1388 1.2775 5.1058 -36.6770 14.7876 -34.0465 -3.8059 1.2750 -5.5908 2.2952 10.8870 15.1821 4.0201 -806.6446 -566.7932 -367.4574 94.9342 -25.6081 43.2428 31.2130 29.7709 32.4441 -189.8532 -151.0773 -159.6134 -4.4516 9.0202 19.1170 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:-1.224,2.538,-.6923;-.5038,2.3885,-.0236;-.8917,3.1717,-1.333;3.0666,.0314,-.8001;-2.0288,.0223,-.9875;-2.9262,-.0676,-1.321;1.1042,-2.284,.9876;1.5403,-2.9232,1.5584;-1.8145,.9916,-.9845;1.7679,-1.6079,.7513;2.2416,-.1195,-.3296;1.579,-.4445,-.9924;.2859,-1.3476,-1.6757;-.5784,-.9011,-1.5681;.2739,-2.0782,-1.0421;-1.0085,-.4617,1.6942;-1.5316,-.4249,.8767;-.4003,-1.2097,1.5762;.5824,1.7541,1.1132;1.2926,1.2623,.6683;.0363,1.0497,1.5232; 0.000000 0.994081 0.000000 0.960524 1.574361 0.000000 4.970296 4.348151 5.080686 0.000000 2.657773 2.975494 3.366219 5.098859 0.000000 3.175207 3.685586 3.825244 6.016204 0.961580 0.000000 5.611972 5.043809 6.255696 3.522542 4.362980 5.146489 0.000000 6.521630 5.907173 7.170977 4.077013 5.281666 6.032860 0.961550 0.000000 1.680910 2.142999 2.392893 4.977996 0.992730 1.571968 4.810108 5.748592 0.000000 5.312633 4.661769 5.853426 2.603972 4.482866 5.357423 0.976508 1.559909 4.754340 0.000000 4.382334 3.731113 4.653717 0.961656 4.323164 5.262346 2.777341 3.452059 4.256219 1.899403 0.000000 4.103955 3.647263 4.392899 1.573684 3.637881 4.532858 2.743994 3.556940 3.684819 2.104621 0.992007 0.000000 4.283117 4.160709 4.682789 3.225001 2.776369 3.475903 2.939354 3.809939 3.218865 2.855601 2.673051 1.718878 0.000000 3.607128 3.634870 4.091594 3.839897 1.814848 2.503655 3.357850 4.284020 2.334689 3.374042 3.177585 2.279012 0.978705 0.000000 4.865819 4.646927 5.385688 3.508327 3.117353 3.789649 2.202596 3.013359 3.713299 2.381075 2.866394 2.091586 0.967201 1.545576 0.000000 3.839283 3.365861 4.730719 4.803244 2.909768 3.595086 2.878069 3.545921 3.152335 3.148239 3.843954 3.730025 3.717076 3.319772 3.427118 0.000000 3.366828 3.127651 4.269496 4.915620 1.980535 2.627325 3.227311 4.017750 2.356021 3.507412 3.973105 3.628994 3.266425 2.666964 3.110491 0.971211 0.000000 4.457541 3.939122 5.282218 4.382555 3.277537 4.009803 1.940123 2.588900 3.660966 2.353818 3.435150 3.331784 3.326408 3.164458 2.839820 0.971205 1.544290 0.000000 2.671628 1.695491 3.188553 3.577620 3.772373 4.642707 4.073585 4.795056 3.275213 3.583198 2.888765 3.203216 4.181704 3.948027 4.407666 2.788992 3.045215 3.156606 0.000000 3.132406 2.230275 3.524545 2.611146 3.912896 4.850154 3.565560 4.286191 3.529683 2.910403 1.950797 2.398507 3.649517 3.630662 3.888697 3.052799 3.296373 3.130608 0.971706 0.000000 2.951560 2.115782 3.677251 3.951861 3.409325 4.256063 3.541242 4.248143 3.117223 3.264506 3.108561 3.307649 4.005257 3.706645 4.052277 1.845284 2.247352 2.301748 0.981117 1.534396 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:2.8426,-.4165,-.4192;2.1796,-1.0945,-.1211;3.2523,-.7509,-1.221;-1.662,-1.7347,-2.0547;1.4026,1.7744,.0172;1.9255,2.5739,.1273;-2.6166,.2256,.712;-3.4768,.0768,1.1151;2.0338,1.0418,-.2073;-2.4416,-.5294,.1179;-1.37,-1.2893,-1.254;-1.1142,-.3648,-1.507;-.9318,1.3422,-1.4222;-.0852,1.6065,-1.0085;-1.6074,1.5232,-.754;-.0513,.2401,2.0168;.4316,.9174,1.5156;-.9797,.3349,1.7477;.837,-1.9242,.4984;.1053,-1.9138,-.1409;.5395,-1.3049,1.1989; 1.4480302 0.9533337 0.8880193 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= 3.94D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -7.77815924e-01 9.46694010e-01 -7.94747332e-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 -0.001648631 -0.000111179 0.000207359 0.001059907 0.000996719 0.000620851 0.001055731 0.002644446 -0.002250671 0.003059592 0.000854062 -0.001294265 0.001439199 -0.001561513 0.002624217 -0.003197172 -0.000583566 -0.001161750 -0.004841726 0.000830660 -0.000903552 0.002054038 -0.002392499 0.002579298 -0.001015391 0.000917741 -0.000291654 0.003209996 0.002535359 -0.001480103 -0.001783655 0.000932622 0.004096234 -0.000183967 -0.000471415 -0.002111003 0.001593132 0.001902975 -0.000751959 -0.001879254 -0.000123427 -0.000189794 -0.000311899 -0.003677494 0.001082519 0.000447346 0.002770466 0.002285975 -0.002664136 -0.000604789 -0.003805461 0.001318933 -0.003444772 -0.000558770 -0.000660852 0.002331774 0.001029717 0.003352437 -0.002356269 -0.001481849 -0.000403627 -0.001389902 0.001754658 0.004841726 0.001978660 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322754948603 -535.322755443177 -0.000000494574 -535.322755438591 0.000000004586 -535.322755451796 -0.000000013205 -535.322755451928 -0.000000000132 -535.322755451947 -0.000000000019 -535.322755452 6 5.336074157116e+02 -2.055046148150e+03 5.917765215900e+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) PT4792.300S Mon Apr 24 12:01:54 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 -0.687136 0.421953 0.264657 0.296269 -0.776729 0.302077 -0.668263 0.285038 0.443039 0.361860 -0.717571 0.373371 -0.614639 0.392407 0.271041 -0.648336 0.314639 0.362025 -0.676294 0.345682 0.354911 -0.00000 -19.15027 -19.14599 -19.14079 -19.12813 -19.12367 -19.10757 -19.10471 -1.04478 -1.03343 -1.03046 -1.01547 -1.00952 -1.00062 -0.98702 -0.57610 -0.56063 -0.55009 -0.53989 -0.53351 -0.52184 -0.51277 -0.44526 -0.43591 -0.42235 -0.39657 -0.39097 -0.38673 -0.36482 -0.34721 -0.34042 -0.33871 -0.32633 -0.32334 -0.30830 -0.29749 -0.00800 0.01997 0.03197 0.04815 0.07163 0.07768 0.10182 0.10957 0.11521 0.12033 0.13409 0.13949 0.14412 0.16215 0.16796 0.17168 0.17574 0.18661 0.19692 0.20303 0.20594 0.21346 0.22175 0.22935 0.24065 0.25120 0.25331 0.25557 0.26139 0.26580 0.27393 0.27888 0.28436 0.29157 0.29821 0.30229 0.35149 0.39487 0.42391 0.43212 0.44627 0.45575 0.49487 0.50117 0.51596 0.52300 0.53971 0.54119 0.56412 0.57262 0.59046 0.60182 0.62179 0.62821 0.64372 0.66159 0.89084 0.91918 0.94118 0.94208 0.95900 0.97033 0.98547 0.99819 1.00049 1.01008 1.03202 1.03626 1.04501 1.05463 1.06220 1.07006 1.07568 1.08008 1.08488 1.10747 1.12969 1.20015 1.23203 1.25137 1.27134 1.28067 1.29464 1.31488 1.32609 1.33051 1.36444 1.37778 1.39088 1.40912 1.41086 1.43031 1.44063 1.44991 1.46335 1.49096 1.52612 1.56270 1.57620 1.58894 1.60593 1.62247 1.65553 1.67917 1.68811 1.71946 1.74385 1.76314 1.77225 1.79586 1.81614 1.84857 2.00464 2.01325 2.02396 2.03416 2.06117 2.17395 2.19806 2.24179 2.26125 2.30167 2.31626 2.33552 2.36230 2.40818 2.45772 2.47473 2.47781 2.49161 2.59760 2.61679 2.64990 2.65989 2.67154 2.72952 2.73712 2.76678 2.81183 2.82867 3.04960 3.06182 3.07521 3.10050 3.10843 3.12302 3.12405 3.14362 3.14683 3.15312 3.17331 3.18457 3.19683 3.22588 3.28374 3.30149 3.31469 3.32077 3.32886 3.35248 3.37999 3.66107 3.67812 3.68606 3.69994 3.72819 3.73928 3.76250 3.87074 3.89747 3.90833 3.91148 3.92151 3.92985 3.95153 4.96429 4.97521 4.99299 5.00257 5.01907 5.04086 5.07283 5.33982 5.37449 5.39597 5.40012 5.41035 5.45319 5.49825 5.60899 5.63466 5.63852 5.65650 5.66908 5.70014 5.72895 49.86834 49.87249 49.88843 49.91706 49.92262 49.92933 49.96018 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 -0.693778 0.410377 0.275475 0.297573 -0.749927 0.305197 -0.681956 0.309050 0.417213 0.341797 -0.700218 0.360726 -0.613332 0.381384 0.286209 -0.649622 0.325588 0.348972 -0.679144 0.362895 0.345521 -0.00000 -8.35269235e-01 3.71617831e-01 -1.09546873e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1230 0.9446 -2.7844 3.6266 -34.2823 -45.7281 -50.4180 7.9566 -6.6387 8.2630 9.1938 -2.2520 -6.9418 7.9566 -6.6387 8.2630 -36.6209 26.9835 -24.3464 6.2783 -0.1626 -5.3630 -3.0967 -17.7064 -6.0513 -0.6916 -721.3355 -464.9883 -434.2350 27.3410 -105.0532 65.6990 42.5108 -8.7005 36.8908 -190.1347 -161.6598 -143.7025 29.7719 0.4418 17.2053 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3227555 8.972E-9 1.101E-5 6.4624097,-0.0492729,-6.4131368,-1.6693987,4.1555965,-8.5833713 C01 [X(H14O7)] 0.7294379 -0.7293644 -0.9857861 -0.000016341 -0.000015466 0.000030744 0.000012318 0.000014617 -0.000004244 0.000004130 -0.000006885 -0.000011003 0.000003802 0.000002166 -0.000004585 0.000015934 -0.000007818 -0.000009912 -0.000004259 0.000006903 0.000001181 -0.000002628 -0.000010012 -0.000006307 0.000002121 -0.000003474 -0.000000280 -0.000012302 0.000015750 -0.000011863 0.000008834 0.000021065 0.000009118 -0.000021774 -0.000016197 0.000011282 0.000016213 0.000004553 -0.000009385 -0.000009177 0.000005109 0.000008684 -0.000002964 -0.000006196 -0.000007691 0.000003828 0.000005167 0.000000135 -0.000010446 0.000001721 -0.000006342 0.000015681 -0.000000978 0.000011574 -0.000003106 -0.000006242 -0.000000189 -0.000014341 -0.000015449 -0.000020286 0.000003048 0.000001639 0.000023027 0.000011430 0.000010025 -0.000003659 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:-1.224,2.538,-.6923;-.5038,2.3885,-.0236;-.8917,3.1717,-1.333;3.0666,.0314,-.8001;-2.0288,.0223,-.9875;-2.9262,-.0676,-1.321;1.1042,-2.284,.9876;1.5403,-2.9232,1.5584;-1.8145,.9916,-.9845;1.7679,-1.6079,.7513;2.2416,-.1195,-.3296;1.579,-.4445,-.9924;.2859,-1.3476,-1.6757;-.5784,-.9011,-1.5681;.2739,-2.0782,-1.0421;-1.0085,-.4617,1.6942;-1.5316,-.4249,.8767;-.4003,-1.2097,1.5762;.5824,1.7541,1.1132;1.2926,1.2623,.6683;.0363,1.0497,1.5232; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF41 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:-1.224,2.538,-.6923;-.5038,2.3885,-.0236;-.8917,3.1717,-1.333;3.0666,.0314,-.8001;-2.0288,.0223,-.9875;-2.9262,-.0676,-1.321;1.1042,-2.284,.9876;1.5403,-2.9232,1.5584;-1.8145,.9916,-.9845;1.7679,-1.6079,.7513;2.2416,-.1195,-.3296;1.579,-.4445,-.9924;.2859,-1.3476,-1.6757;-.5784,-.9011,-1.5681;.2739,-2.0782,-1.0421;-1.0085,-.4617,1.6942;-1.5316,-.4249,.8767;-.4003,-1.2097,1.5762;.5824,1.7541,1.1132;1.2926,1.2623,.6683;.0363,1.0497,1.5232; Optimization 7H2O-solo/ CONF41 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/CONF41/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 2 4 5 5 5 7 7 7 10 11 12 13 13 16 16 16 19 19 2 3 9 19 11 6 9 14 8 10 18 11 12 13 14 15 17 18 21 20 21 0.9941 0.9605 1.6809 1.6955 0.9617 0.9616 0.9927 1.8148 0.9615 0.9765 1.9401 1.8994 0.992 1.7189 0.9787 0.9672 0.9712 0.9712 1.8453 0.9717 0.9811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 10 7 4 4 10 12 12 14 17 17 18 2 2 20 16 1 1 1 5 5 5 7 7 7 10 11 11 11 13 13 13 16 16 16 19 19 19 21 3 9 9 9 14 14 10 18 18 11 10 12 12 14 15 15 18 21 21 20 21 21 19 107.2975 103.4758 127.7714 107.0861 125.9688 108.9742 107.1952 122.665 102.5419 148.1879 127.9812 107.3078 87.5304 112.3882 98.3823 105.1713 105.3173 101.299 105.3652 110.5237 101.0779 103.5759 160.3877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 11 5 7 1 1 11 5 7 2 9 12 14 18 2 9 12 14 18 19 5 13 13 16 19 5 13 13 16 13 4 1 18 14 13 4 1 18 14 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.2837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.3612 183.8392 167.9584 168.8346 188.6244 170.3255 199.7186 185.7709 194.7286 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 3 3 9 9 6 6 9 9 8 18 8 8 10 10 7 7 4 4 10 10 17 18 2 20 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 10 10 11 11 11 11 16 16 19 19 5 5 5 5 19 19 19 19 13 13 13 13 10 10 16 16 16 16 11 11 13 13 13 13 21 21 21 21 6 14 6 14 20 21 20 21 12 15 12 15 11 11 17 21 17 21 4 12 14 15 14 15 19 19 16 16 157.5318 -59.515 -80.3769 62.5762 -65.1616 -172.1504 70.2836 -36.7052 166.5666 -91.217 34.3195 136.5359 169.0123 -60.6243 -145.5658 111.8025 96.5492 -6.0825 -133.7441 -23.6161 -133.4672 119.4368 101.1124 -5.9836 -36.7828 72.7457 57.8785 -56.6282 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00083 0.00092 0.00154 0.00205 0.00246 0.00356 0.00474 0.00487 0.00593 0.00667 0.00835 0.00955 0.01068 0.01139 0.01186 0.01317 0.01371 0.01516 0.01673 0.01794 0.01884 0.01965 0.02109 0.02186 0.02401 0.02515 0.02714 0.02887 0.03139 0.03323 0.04002 0.05040 0.06332 0.06451 0.06593 0.07427 0.07775 0.08579 0.08711 0.11989 0.12456 0.34096 0.40841 0.42704 0.43564 0.46398 0.47414 0.48261 0.48692 0.49202 0.49800 0.51671 0.53389 0.54187 0.54204 0.54477 0.54534 Angle between quadratic step and forces= 69.55 degrees. 1 2 3 0.00075901 0.00000127 0.00000000 0.00000109 0.00000055 0.00000055 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 1.87854 1.81513 3.17646 3.20401 1.81727 1.81712 1.87599 3.42957 1.81707 1.84533 3.66630 3.58935 1.87462 3.24821 1.84948 1.82774 1.83532 1.83531 3.48708 1.83626 1.85404 1.87269 1.80599 2.23003 1.86901 2.19857 1.90196 1.87091 2.14091 1.78969 2.58637 2.23369 1.87287 1.52769 1.96154 1.71710 1.83559 1.83813 1.76800 1.83897 1.92900 1.76414 1.80774 2.79929 2.95456 2.99082 3.20860 2.93143 2.94672 3.29212 2.97274 3.48575 3.24231 3.39866 2.74945 -1.03873 -1.40284 1.09216 -1.13728 -3.00459 1.22668 -0.64063 2.90713 -1.59204 0.59899 2.38300 2.94982 -1.05809 -2.54060 1.95132 1.68510 -0.10616 -2.33428 -0.41218 -2.32944 2.08457 1.76474 -0.10443 -0.64198 1.26965 1.01017 -0.98835 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00044 -0.00005 0.00001 0.00001 0.00009 0.00004 0.00000 0.00005 0.00042 -0.00062 -0.00002 0.00024 -0.00002 0.00001 -0.00003 -0.00001 0.00016 -0.00003 -0.00004 -0.00019 0.00003 -0.00273 -0.00003 0.00076 0.00059 0.00004 0.00073 -0.00020 -0.00011 -0.00006 -0.00001 0.00057 0.00077 -0.00048 0.00007 -0.00000 -0.00040 0.00033 0.00117 0.00016 -0.00000 -0.00008 0.00021 -0.00023 -0.00016 -0.00038 -0.00056 0.00063 0.00040 0.00062 0.00027 0.00044 -0.00030 0.00119 -0.00267 -0.00117 0.00336 0.00306 -0.00013 -0.00044 0.00107 0.00067 -0.00064 -0.00104 -0.00235 -0.00158 0.00035 0.00081 0.00011 0.00057 0.00112 0.00155 0.00011 0.00020 0.00006 0.00015 0.00070 0.00066 0.00006 -0.00126 0.00001 0.00003 -0.00044 -0.00005 0.00001 0.00001 0.00009 0.00004 0.00000 0.00005 0.00042 -0.00062 -0.00002 0.00024 -0.00002 0.00001 -0.00003 -0.00001 0.00016 -0.00003 -0.00004 -0.00019 0.00003 -0.00273 -0.00003 0.00076 0.00059 0.00004 0.00073 -0.00020 -0.00011 -0.00006 -0.00001 0.00057 0.00077 -0.00048 0.00007 -0.00000 -0.00040 0.00033 0.00117 0.00016 -0.00000 -0.00008 0.00022 -0.00023 -0.00016 -0.00038 -0.00056 0.00063 0.00040 0.00062 0.00027 0.00044 -0.00030 0.00119 -0.00267 -0.00117 0.00336 0.00306 -0.00014 -0.00044 0.00107 0.00067 -0.00064 -0.00104 -0.00235 -0.00158 0.00035 0.00081 0.00011 0.00057 0.00112 0.00155 0.00011 0.00020 0.00006 0.00015 0.00070 0.00066 0.00006 -0.00126 1.87855 1.81516 3.17602 3.20396 1.81728 1.81713 1.87608 3.42960 1.81707 1.84538 3.66672 3.58873 1.87460 3.24845 1.84946 1.82775 1.83530 1.83531 3.48724 1.83622 1.85400 1.87250 1.80602 2.22730 1.86898 2.19934 1.90255 1.87095 2.14164 1.78949 2.58626 2.23364 1.87286 1.52826 1.96232 1.71662 1.83566 1.83813 1.76760 1.83930 1.93017 1.76430 1.80774 2.79921 2.95477 2.99059 3.20844 2.93104 2.94616 3.29275 2.97314 3.48636 3.24259 3.39909 2.74914 -1.03754 -1.40551 1.09099 -1.13392 -3.00153 1.22654 -0.64107 2.90821 -1.59137 0.59835 2.38196 2.94747 -1.05968 -2.54025 1.95213 1.68521 -0.10559 -2.33316 -0.41063 -2.32933 2.08477 1.76480 -0.10428 -0.64128 1.27031 1.01023 -0.98960 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000009 0.003018 0.000759 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.131920e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 394.3580924523 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) -0.0186370560 0.000000 0.994081 0.000000 0.960524 1.574361 0.000000 4.970296 4.348151 5.080686 0.000000 2.657773 2.975494 3.366219 5.098859 0.000000 3.175207 3.685586 3.825244 6.016204 0.961580 0.000000 5.611972 5.043809 6.255696 3.522542 4.362980 5.146489 0.000000 6.521630 5.907173 7.170977 4.077013 5.281666 6.032860 0.961550 0.000000 1.680910 2.142999 2.392893 4.977996 0.992730 1.571968 4.810108 5.748592 0.000000 5.312633 4.661769 5.853426 2.603972 4.482866 5.357423 0.976508 1.559909 4.754340 0.000000 4.382334 3.731113 4.653717 0.961656 4.323164 5.262346 2.777341 3.452059 4.256219 1.899403 0.000000 4.103955 3.647263 4.392899 1.573684 3.637881 4.532858 2.743994 3.556940 3.684819 2.104621 0.992007 0.000000 4.283117 4.160709 4.682789 3.225001 2.776369 3.475903 2.939354 3.809939 3.218865 2.855601 2.673051 1.718878 0.000000 3.607128 3.634870 4.091594 3.839897 1.814848 2.503655 3.357850 4.284020 2.334689 3.374042 3.177585 2.279012 0.978705 0.000000 4.865819 4.646927 5.385688 3.508327 3.117353 3.789649 2.202596 3.013359 3.713299 2.381075 2.866394 2.091586 0.967201 1.545576 0.000000 3.839283 3.365861 4.730719 4.803244 2.909768 3.595086 2.878069 3.545921 3.152335 3.148239 3.843954 3.730025 3.717076 3.319772 3.427118 0.000000 3.366828 3.127651 4.269496 4.915620 1.980535 2.627325 3.227311 4.017750 2.356021 3.507412 3.973105 3.628994 3.266425 2.666964 3.110491 0.971211 0.000000 4.457541 3.939122 5.282218 4.382555 3.277537 4.009803 1.940123 2.588900 3.660966 2.353818 3.435150 3.331784 3.326408 3.164458 2.839820 0.971205 1.544290 0.000000 2.671628 1.695491 3.188553 3.577620 3.772373 4.642707 4.073585 4.795056 3.275213 3.583198 2.888765 3.203216 4.181704 3.948027 4.407666 2.788992 3.045215 3.156606 0.000000 3.132406 2.230275 3.524545 2.611146 3.912896 4.850154 3.565560 4.286191 3.529683 2.910403 1.950797 2.398507 3.649517 3.630662 3.888697 3.052799 3.296373 3.130608 0.971706 0.000000 2.951560 2.115782 3.677251 3.951861 3.409325 4.256063 3.541242 4.248143 3.117223 3.264506 3.108561 3.307649 4.005257 3.706645 4.052277 1.845284 2.247352 2.301748 0.981117 1.534396 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:2.8426,-.4165,-.4192;2.1796,-1.0945,-.1211;3.2523,-.7509,-1.221;-1.662,-1.7347,-2.0547;1.4026,1.7744,.0172;1.9255,2.5739,.1273;-2.6166,.2256,.712;-3.4768,.0768,1.1151;2.0338,1.0418,-.2073;-2.4416,-.5294,.1179;-1.37,-1.2893,-1.254;-1.1142,-.3648,-1.507;-.9318,1.3422,-1.4222;-.0852,1.6065,-1.0085;-1.6074,1.5232,-.754;-.0513,.2401,2.0168;.4316,.9174,1.5156;-.9797,.3349,1.7477;.837,-1.9242,.4984;.1053,-1.9138,-.1409;.5395,-1.3049,1.1989; 1.4480302 0.9533337 0.8880193 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= 3.94D-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 -535.322755451960 -535.322755452 1 5.336074190899e+02 -2.055046157175e+03 5.917765272366e+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. 6378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413067993. 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= 3.07D+01 1.16D+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= 1.58D+00 2.28D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.30D-02 1.57D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.50D-05 9.64D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.28D-08 1.85D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 2.71D-11 4.81D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 1.80D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.563 0.842 61.339 -1.757 1.724 57.631 74.365 1.552 72.309 -2.378 2.940 69.169 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1735.500S Mon Apr 24 12:05:32 2023 -19.15027 -19.14599 -19.14079 -19.12813 -19.12367 -19.10757 -19.10471 -1.04478 -1.03343 -1.03046 -1.01547 -1.00952 -1.00062 -0.98702 -0.57610 -0.56063 -0.55009 -0.53989 -0.53351 -0.52184 -0.51277 -0.44526 -0.43591 -0.42235 -0.39657 -0.39097 -0.38673 -0.36482 -0.34721 -0.34042 -0.33871 -0.32633 -0.32334 -0.30830 -0.29749 -0.00800 0.01997 0.03197 0.04815 0.07163 0.07768 0.10182 0.10957 0.11521 0.12033 0.13409 0.13949 0.14412 0.16215 0.16796 0.17168 0.17574 0.18661 0.19692 0.20303 0.20594 0.21346 0.22175 0.22935 0.24065 0.25120 0.25331 0.25557 0.26139 0.26580 0.27393 0.27888 0.28436 0.29157 0.29821 0.30229 0.35149 0.39487 0.42391 0.43212 0.44627 0.45575 0.49487 0.50117 0.51596 0.52300 0.53971 0.54119 0.56412 0.57262 0.59046 0.60182 0.62179 0.62821 0.64372 0.66159 0.89084 0.91918 0.94118 0.94208 0.95900 0.97033 0.98547 0.99819 1.00049 1.01008 1.03202 1.03626 1.04501 1.05463 1.06220 1.07006 1.07568 1.08008 1.08488 1.10747 1.12969 1.20015 1.23203 1.25137 1.27134 1.28067 1.29464 1.31488 1.32609 1.33051 1.36444 1.37778 1.39088 1.40912 1.41086 1.43031 1.44063 1.44991 1.46335 1.49096 1.52612 1.56270 1.57620 1.58894 1.60593 1.62247 1.65553 1.67917 1.68811 1.71946 1.74385 1.76314 1.77225 1.79586 1.81614 1.84857 2.00464 2.01325 2.02396 2.03416 2.06117 2.17395 2.19806 2.24179 2.26125 2.30167 2.31626 2.33552 2.36230 2.40818 2.45772 2.47473 2.47781 2.49161 2.59760 2.61679 2.64990 2.65989 2.67154 2.72952 2.73712 2.76678 2.81183 2.82867 3.04960 3.06182 3.07521 3.10050 3.10843 3.12302 3.12405 3.14362 3.14683 3.15312 3.17331 3.18457 3.19683 3.22588 3.28374 3.30149 3.31469 3.32077 3.32886 3.35248 3.37999 3.66107 3.67812 3.68606 3.69994 3.72819 3.73928 3.76250 3.87074 3.89747 3.90833 3.91148 3.92151 3.92985 3.95153 4.96429 4.97521 4.99299 5.00257 5.01907 5.04086 5.07283 5.33982 5.37449 5.39597 5.40012 5.41035 5.45319 5.49825 5.60899 5.63466 5.63852 5.65650 5.66908 5.70014 5.72895 49.86834 49.87249 49.88843 49.91706 49.92262 49.92933 49.96018 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 -0.693778 0.410377 0.275475 0.297573 -0.749927 0.305197 -0.681956 0.309050 0.417213 0.341798 -0.700218 0.360726 -0.613332 0.381384 0.286209 -0.649622 0.325588 0.348972 -0.679144 0.362895 0.345521 -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 -0.007926 -0.027517 -0.031109 -0.041919 0.054261 0.024938 0.029272 0.00000 -8.35269386e-01 3.71617591e-01 -1.09546886e+00 6.55628690e+01 8.41791048e-01 6.13386386e+01 -1.75680839e+00 1.72386199e+00 5.76308589e+01 -4.1365 -2.1221 -0.0014 -0.0012 -0.0006 3.1311 56.2743 62.1796 78.6990 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 56.2737 62.1789 78.6988 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3227555 1.836E-9 1.101E-5 0.1767983 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.224,2.538,-.6923;-.5038,2.3885,-.0236;-.8917,3.1717,-1.333;3.0666,.0314,-.8001;-2.0288,.0223,-.9875;-2.9262,-.0676,-1.321;1.1042,-2.284,.9876;1.5403,-2.9232,1.5584;-1.8145,.9916,-.9845;1.7679,-1.6079,.7513;2.2416,-.1195,-.3296;1.579,-.4445,-.9924;.2859,-1.3476,-1.6757;-.5784,-.9011,-1.5681;.2739,-2.0782,-1.0421;-1.0085,-.4617,1.6942;-1.5316,-.4249,.8767;-.4003,-1.2097,1.5762;.5824,1.7541,1.1132;1.2926,1.2623,.6683;.0363,1.0497,1.5232; 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:-1.224,2.538,-.6923;-.5038,2.3885,-.0236;-.8917,3.1717,-1.333;3.0666,.0314,-.8001;-2.0288,.0223,-.9875;-2.9262,-.0676,-1.321;1.1042,-2.284,.9876;1.5403,-2.9232,1.5584;-1.8145,.9916,-.9845;1.7679,-1.6079,.7513;2.2416,-.1195,-.3296;1.579,-.4445,-.9924;.2859,-1.3476,-1.6757;-.5784,-.9011,-1.5681;.2739,-2.0782,-1.0421;-1.0085,-.4617,1.6942;-1.5316,-.4249,.8767;-.4003,-1.2097,1.5762;.5824,1.7541,1.1132;1.2926,1.2623,.6683;.0363,1.0497,1.5232; 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/ CONF41 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 35 394.3580924523 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) -0.0186370560 0.000000 0.994081 0.000000 0.960524 1.574361 0.000000 4.970296 4.348151 5.080686 0.000000 2.657773 2.975494 3.366219 5.098859 0.000000 3.175207 3.685586 3.825244 6.016204 0.961580 0.000000 5.611972 5.043809 6.255696 3.522542 4.362980 5.146489 0.000000 6.521630 5.907173 7.170977 4.077013 5.281666 6.032860 0.961550 0.000000 1.680910 2.142999 2.392893 4.977996 0.992730 1.571968 4.810108 5.748592 0.000000 5.312633 4.661769 5.853426 2.603972 4.482866 5.357423 0.976508 1.559909 4.754340 0.000000 4.382334 3.731113 4.653717 0.961656 4.323164 5.262346 2.777341 3.452059 4.256219 1.899403 0.000000 4.103955 3.647263 4.392899 1.573684 3.637881 4.532858 2.743994 3.556940 3.684819 2.104621 0.992007 0.000000 4.283117 4.160709 4.682789 3.225001 2.776369 3.475903 2.939354 3.809939 3.218865 2.855601 2.673051 1.718878 0.000000 3.607128 3.634870 4.091594 3.839897 1.814848 2.503655 3.357850 4.284020 2.334689 3.374042 3.177585 2.279012 0.978705 0.000000 4.865819 4.646927 5.385688 3.508327 3.117353 3.789649 2.202596 3.013359 3.713299 2.381075 2.866394 2.091586 0.967201 1.545576 0.000000 3.839283 3.365861 4.730719 4.803244 2.909768 3.595086 2.878069 3.545921 3.152335 3.148239 3.843954 3.730025 3.717076 3.319772 3.427118 0.000000 3.366828 3.127651 4.269496 4.915620 1.980535 2.627325 3.227311 4.017750 2.356021 3.507412 3.973105 3.628994 3.266425 2.666964 3.110491 0.971211 0.000000 4.457541 3.939122 5.282218 4.382555 3.277537 4.009803 1.940123 2.588900 3.660966 2.353818 3.435150 3.331784 3.326408 3.164458 2.839820 0.971205 1.544290 0.000000 2.671628 1.695491 3.188553 3.577620 3.772373 4.642707 4.073585 4.795056 3.275213 3.583198 2.888765 3.203216 4.181704 3.948027 4.407666 2.788992 3.045215 3.156606 0.000000 3.132406 2.230275 3.524545 2.611146 3.912896 4.850154 3.565560 4.286191 3.529683 2.910403 1.950797 2.398507 3.649517 3.630662 3.888697 3.052799 3.296373 3.130608 0.971706 0.000000 2.951560 2.115782 3.677251 3.951861 3.409325 4.256063 3.541242 4.248143 3.117223 3.264506 3.108561 3.307649 4.005257 3.706645 4.052277 1.845284 2.247352 2.301748 0.981117 1.534396 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:2.8426,-.4165,-.4192;2.1796,-1.0945,-.1211;3.2523,-.7509,-1.221;-1.662,-1.7347,-2.0547;1.4026,1.7744,.0172;1.9255,2.5739,.1273;-2.6166,.2256,.712;-3.4768,.0768,1.1151;2.0338,1.0418,-.2073;-2.4416,-.5294,.1179;-1.37,-1.2893,-1.254;-1.1142,-.3648,-1.507;-.9318,1.3422,-1.4222;-.0852,1.6065,-1.0085;-1.6074,1.5232,-.754;-.0513,.2401,2.0168;.4316,.9174,1.5156;-.9797,.3349,1.7477;.837,-1.9242,.4984;.1053,-1.9138,-.1409;.5395,-1.3049,1.1989; 1.4480302 0.9533337 0.8880193 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= 3.94D-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 -535.322755451951 -535.322755452 1 5.336074138107e+02 -2.055046156485e+03 5.917765318257e+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. PT30.600S Mon Apr 24 12:05:37 2023 -19.15027 -19.14599 -19.14079 -19.12813 -19.12367 -19.10757 -19.10471 -1.04478 -1.03343 -1.03046 -1.01547 -1.00952 -1.00062 -0.98702 -0.57610 -0.56063 -0.55009 -0.53989 -0.53351 -0.52184 -0.51277 -0.44526 -0.43591 -0.42235 -0.39657 -0.39097 -0.38673 -0.36482 -0.34721 -0.34042 -0.33871 -0.32633 -0.32334 -0.30830 -0.29749 -0.00800 0.01997 0.03197 0.04815 0.07163 0.07768 0.10182 0.10957 0.11521 0.12033 0.13409 0.13949 0.14412 0.16215 0.16796 0.17168 0.17574 0.18661 0.19692 0.20303 0.20594 0.21346 0.22175 0.22935 0.24065 0.25120 0.25331 0.25557 0.26139 0.26580 0.27393 0.27888 0.28436 0.29157 0.29821 0.30229 0.35149 0.39487 0.42391 0.43212 0.44627 0.45575 0.49487 0.50117 0.51596 0.52300 0.53971 0.54119 0.56412 0.57262 0.59046 0.60182 0.62179 0.62821 0.64372 0.66159 0.89084 0.91918 0.94118 0.94208 0.95900 0.97033 0.98547 0.99819 1.00049 1.01008 1.03202 1.03626 1.04501 1.05463 1.06220 1.07006 1.07568 1.08008 1.08488 1.10747 1.12969 1.20015 1.23203 1.25137 1.27134 1.28067 1.29464 1.31488 1.32609 1.33051 1.36444 1.37778 1.39088 1.40912 1.41086 1.43031 1.44063 1.44991 1.46335 1.49096 1.52612 1.56270 1.57620 1.58894 1.60593 1.62247 1.65553 1.67917 1.68811 1.71946 1.74385 1.76314 1.77225 1.79586 1.81614 1.84857 2.00464 2.01325 2.02396 2.03416 2.06117 2.17395 2.19806 2.24179 2.26125 2.30167 2.31626 2.33552 2.36230 2.40818 2.45772 2.47473 2.47781 2.49161 2.59760 2.61679 2.64990 2.65989 2.67154 2.72952 2.73712 2.76678 2.81183 2.82867 3.04960 3.06182 3.07521 3.10050 3.10843 3.12302 3.12405 3.14362 3.14683 3.15312 3.17331 3.18457 3.19683 3.22588 3.28374 3.30149 3.31469 3.32077 3.32886 3.35248 3.37999 3.66107 3.67812 3.68606 3.69994 3.72819 3.73928 3.76250 3.87074 3.89747 3.90833 3.91148 3.92151 3.92985 3.95153 4.96429 4.97521 4.99299 5.00257 5.01907 5.04086 5.07283 5.33982 5.37449 5.39597 5.40012 5.41035 5.45319 5.49825 5.60899 5.63466 5.63852 5.65650 5.66908 5.70014 5.72895 49.86834 49.87249 49.88843 49.91706 49.92262 49.92933 49.96018 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 -0.693778 0.410377 0.275475 0.297573 -0.749927 0.305197 -0.681956 0.309050 0.417213 0.341797 -0.700218 0.360726 -0.613332 0.381384 0.286209 -0.649622 0.325588 0.348972 -0.679144 0.362895 0.345521 -0.00000 -2.1230 0.9446 -2.7844 3.6266 -34.2823 -45.7281 -50.4180 7.9566 -6.6387 8.2630 9.1938 -2.2520 -6.9418 7.9566 -6.6387 8.2630 -36.6209 26.9835 -24.3464 6.2783 -0.1626 -5.3630 -3.0967 -17.7064 -6.0513 -0.6916 -721.3355 -464.9883 -434.2350 27.3410 -105.0532 65.6990 42.5108 -8.7004 36.8908 -190.1347 -161.6598 -143.7025 29.7719 0.4418 17.2053 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3227555 RMSD=1.803e-09 Dipole=0.7294379,-0.7293643,-0.9857861 Quadrupole=6.4624094,-0.0492717,-6.4131377,-1.6693986,4.1555964,-8.5833713 PG=C01 [X(H14O7)] 0 -1.2240321181 2.5380360289 -0.6922552294 0 -0.5038311193 2.3884876918 -0.0235673972 0 -0.8917096214 3.1717424534 -1.333023797 0 3.0665620869 0.0314428558 -0.8001315558 0 -2.0288467797 0.0223081209 -0.9874577643 0 -2.9262332594 -0.0675567441 -1.321011443 0 1.1041518392 -2.2839710474 0.9876350715 0 1.5402798746 -2.9231581791 1.5584331313 0 -1.8144752352 0.9916111998 -0.9844995772 0 1.7679192412 -1.6078693663 0.7512713013 0 2.241609067 -0.1195256957 -0.3295542282 0 1.5789537655 -0.4445192352 -0.9923852619 0 0.2858688722 -1.3475923816 -1.6757103279 0 -0.5783603968 -0.9010559977 -1.5681140629 0 0.2738867807 -2.0782452309 -1.0420860728 0 -1.0085057273 -0.4616936254 1.6942197282 0 -1.5316039887 -0.4249304984 0.876743676 0 -0.4003371539 -1.2096559064 1.5762251485 0 0.5824389129 1.7541147247 1.1132162924 0 1.2925806892 1.2622539402 0.6682620938 0 0.0362741712 1.0496802348 1.5231757461 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:-1.224,2.538,-.6923;-.5038,2.3885,-.0236;-.8917,3.1717,-1.333;3.0666,.0314,-.8001;-2.0288,.0223,-.9875;-2.9262,-.0676,-1.321;1.1042,-2.284,.9876;1.5403,-2.9232,1.5584;-1.8145,.9916,-.9845;1.7679,-1.6079,.7513;2.2416,-.1195,-.3296;1.579,-.4445,-.9924;.2859,-1.3476,-1.6757;-.5784,-.9011,-1.5681;.2739,-2.0782,-1.0421;-1.0085,-.4617,1.6942;-1.5316,-.4249,.8767;-.4003,-1.2097,1.5762;.5824,1.7541,1.1132;1.2926,1.2623,.6683;.0363,1.0497,1.5232; 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/ CONF41 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 35 394.3580924523 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) -0.0186370560 0.000000 0.994081 0.000000 0.960524 1.574361 0.000000 4.970296 4.348151 5.080686 0.000000 2.657773 2.975494 3.366219 5.098859 0.000000 3.175207 3.685586 3.825244 6.016204 0.961580 0.000000 5.611972 5.043809 6.255696 3.522542 4.362980 5.146489 0.000000 6.521630 5.907173 7.170977 4.077013 5.281666 6.032860 0.961550 0.000000 1.680910 2.142999 2.392893 4.977996 0.992730 1.571968 4.810108 5.748592 0.000000 5.312633 4.661769 5.853426 2.603972 4.482866 5.357423 0.976508 1.559909 4.754340 0.000000 4.382334 3.731113 4.653717 0.961656 4.323164 5.262346 2.777341 3.452059 4.256219 1.899403 0.000000 4.103955 3.647263 4.392899 1.573684 3.637881 4.532858 2.743994 3.556940 3.684819 2.104621 0.992007 0.000000 4.283117 4.160709 4.682789 3.225001 2.776369 3.475903 2.939354 3.809939 3.218865 2.855601 2.673051 1.718878 0.000000 3.607128 3.634870 4.091594 3.839897 1.814848 2.503655 3.357850 4.284020 2.334689 3.374042 3.177585 2.279012 0.978705 0.000000 4.865819 4.646927 5.385688 3.508327 3.117353 3.789649 2.202596 3.013359 3.713299 2.381075 2.866394 2.091586 0.967201 1.545576 0.000000 3.839283 3.365861 4.730719 4.803244 2.909768 3.595086 2.878069 3.545921 3.152335 3.148239 3.843954 3.730025 3.717076 3.319772 3.427118 0.000000 3.366828 3.127651 4.269496 4.915620 1.980535 2.627325 3.227311 4.017750 2.356021 3.507412 3.973105 3.628994 3.266425 2.666964 3.110491 0.971211 0.000000 4.457541 3.939122 5.282218 4.382555 3.277537 4.009803 1.940123 2.588900 3.660966 2.353818 3.435150 3.331784 3.326408 3.164458 2.839820 0.971205 1.544290 0.000000 2.671628 1.695491 3.188553 3.577620 3.772373 4.642707 4.073585 4.795056 3.275213 3.583198 2.888765 3.203216 4.181704 3.948027 4.407666 2.788992 3.045215 3.156606 0.000000 3.132406 2.230275 3.524545 2.611146 3.912896 4.850154 3.565560 4.286191 3.529683 2.910403 1.950797 2.398507 3.649517 3.630662 3.888697 3.052799 3.296373 3.130608 0.971706 0.000000 2.951560 2.115782 3.677251 3.951861 3.409325 4.256063 3.541242 4.248143 3.117223 3.264506 3.108561 3.307649 4.005257 3.706645 4.052277 1.845284 2.247352 2.301748 0.981117 1.534396 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:2.8426,-.4165,-.4192;2.1796,-1.0945,-.1211;3.2523,-.7509,-1.221;-1.662,-1.7347,-2.0547;1.4026,1.7744,.0172;1.9255,2.5739,.1273;-2.6166,.2256,.712;-3.4768,.0768,1.1151;2.0338,1.0418,-.2073;-2.4416,-.5294,.1179;-1.37,-1.2893,-1.254;-1.1142,-.3648,-1.507;-.9318,1.3422,-1.4222;-.0852,1.6065,-1.0085;-1.6074,1.5232,-.754;-.0513,.2401,2.0168;.4316,.9174,1.5156;-.9797,.3349,1.7477;.837,-1.9242,.4984;.1053,-1.9138,-.1409;.5395,-1.3049,1.1989; 1.4480302 0.9533337 0.8880193 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= 3.94D-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 -535.322755451951 -535.322755452 1 5.336074138107e+02 -2.055046156485e+03 5.917765318257e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.0876 174.93 0.0238 0.000 35 36 0.69840 -535.062291951 2 Singlet-A 7.3670 168.30 0.0297 0.000 34 36 0.69040 3 Singlet-A 7.7304 160.39 0.0758 0.000 32 36 -0.46056 33 36 0.48983 33 37 0.10802 4 Singlet-A 7.7827 159.31 0.0124 0.000 32 36 0.51181 33 36 0.37596 33 37 0.19330 35 37 0.16372 5 Singlet-A 7.9013 156.92 0.0059 0.000 30 36 0.26498 33 36 -0.15273 35 37 0.61055 6 Singlet-A 7.9794 155.38 0.0211 0.000 29 38 0.11356 30 36 0.60234 30 37 -0.13598 35 37 -0.27643 7 Singlet-A 8.0872 153.31 0.0434 0.000 29 36 -0.22984 31 36 0.58666 31 37 0.21401 33 36 0.10708 8 Singlet-A 8.1483 152.16 0.0829 0.000 29 36 0.37686 31 36 0.21740 31 37 0.11273 34 37 0.47120 35 38 -0.12817 9 Singlet-A 8.2084 151.05 0.0366 0.000 29 36 -0.35787 33 36 -0.12560 34 37 0.42208 35 38 0.32205 35 39 0.10961 10 Singlet-A 8.2558 150.18 0.0176 0.000 29 36 0.28911 34 37 -0.15112 35 38 0.59400 11 Singlet-A 8.4659 146.45 0.0165 0.000 33 36 -0.21029 33 37 0.53256 33 39 0.21982 34 37 -0.15069 34 38 0.19615 34 39 0.11894 12 Singlet-A 8.5341 145.28 0.0082 0.000 33 37 -0.23172 34 38 0.62995 13 Singlet-A 8.6331 143.62 0.0043 0.000 32 37 0.64091 33 37 -0.16511 35 39 0.14234 14 Singlet-A 8.6564 143.23 0.0060 0.000 31 37 0.10873 32 37 -0.22662 33 38 0.11804 34 37 -0.11129 34 38 -0.17179 34 39 0.15563 35 39 0.56093 15 Singlet-A 8.7538 141.63 0.0167 0.000 30 37 0.12045 31 36 -0.25970 31 37 0.49206 33 38 0.11001 33 39 0.17261 35 39 -0.25443 16 Singlet-A 8.7817 141.18 0.0057 0.000 28 36 0.51487 29 36 -0.13917 29 37 -0.13881 32 38 0.19150 33 38 -0.23437 33 39 -0.11829 34 39 -0.16202 35 39 0.11137 17 Singlet-A 8.8868 139.51 0.0058 0.000 28 36 0.30594 31 37 -0.27967 33 37 -0.15412 33 38 0.30153 33 39 0.21399 34 39 0.25577 35 39 -0.18449 18 Singlet-A 8.8985 139.33 0.0051 0.000 28 36 -0.18051 30 38 -0.10573 32 38 0.60365 33 38 -0.17012 34 39 0.11381 19 Singlet-A 9.0028 137.72 0.0133 0.000 28 36 0.10280 29 37 0.13024 29 38 0.15093 30 36 -0.13012 30 37 -0.37437 31 37 0.11586 33 38 -0.23798 33 39 -0.15396 34 39 0.38235 20 Singlet-A 9.0060 137.67 0.0062 0.000 29 38 -0.11119 30 36 0.12148 30 37 0.39692 30 38 0.11292 32 38 -0.12699 33 38 -0.20239 33 39 -0.13875 34 39 0.39825 PT1621.300S Mon Apr 24 12:09:01 2023 -19.15027 -19.14599 -19.14079 -19.12813 -19.12367 -19.10757 -19.10471 -1.04478 -1.03343 -1.03046 -1.01547 -1.00952 -1.00062 -0.98702 -0.57610 -0.56063 -0.55009 -0.53989 -0.53351 -0.52184 -0.51277 -0.44526 -0.43591 -0.42235 -0.39657 -0.39097 -0.38673 -0.36482 -0.34721 -0.34042 -0.33871 -0.32633 -0.32334 -0.30830 -0.29749 -0.00800 0.01997 0.03197 0.04815 0.07163 0.07768 0.10182 0.10957 0.11521 0.12033 0.13409 0.13949 0.14412 0.16215 0.16796 0.17168 0.17574 0.18661 0.19692 0.20303 0.20594 0.21346 0.22175 0.22935 0.24065 0.25120 0.25331 0.25557 0.26139 0.26580 0.27393 0.27888 0.28436 0.29157 0.29821 0.30229 0.35149 0.39487 0.42391 0.43212 0.44627 0.45575 0.49487 0.50117 0.51596 0.52300 0.53971 0.54119 0.56412 0.57262 0.59046 0.60182 0.62179 0.62821 0.64372 0.66159 0.89084 0.91918 0.94118 0.94208 0.95900 0.97033 0.98547 0.99819 1.00049 1.01008 1.03202 1.03626 1.04501 1.05463 1.06220 1.07006 1.07568 1.08008 1.08488 1.10747 1.12969 1.20015 1.23203 1.25137 1.27134 1.28067 1.29464 1.31488 1.32609 1.33051 1.36444 1.37778 1.39088 1.40912 1.41086 1.43031 1.44063 1.44991 1.46335 1.49096 1.52612 1.56270 1.57620 1.58894 1.60593 1.62247 1.65553 1.67917 1.68811 1.71946 1.74385 1.76314 1.77225 1.79586 1.81614 1.84857 2.00464 2.01325 2.02396 2.03416 2.06117 2.17395 2.19806 2.24179 2.26125 2.30167 2.31626 2.33552 2.36230 2.40818 2.45772 2.47473 2.47781 2.49161 2.59760 2.61679 2.64990 2.65989 2.67154 2.72952 2.73712 2.76678 2.81183 2.82867 3.04960 3.06182 3.07521 3.10050 3.10843 3.12302 3.12405 3.14362 3.14683 3.15312 3.17331 3.18457 3.19683 3.22588 3.28374 3.30149 3.31469 3.32077 3.32886 3.35248 3.37999 3.66107 3.67812 3.68606 3.69994 3.72819 3.73928 3.76250 3.87074 3.89747 3.90833 3.91148 3.92151 3.92985 3.95153 4.96429 4.97521 4.99299 5.00257 5.01907 5.04086 5.07283 5.33982 5.37449 5.39597 5.40012 5.41035 5.45319 5.49825 5.60899 5.63466 5.63852 5.65650 5.66908 5.70014 5.72895 49.86834 49.87249 49.88843 49.91706 49.92262 49.92933 49.96018 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 -0.693778 0.410377 0.275475 0.297573 -0.749927 0.305197 -0.681956 0.309050 0.417213 0.341797 -0.700218 0.360726 -0.613332 0.381384 0.286209 -0.649622 0.325588 0.348972 -0.679144 0.362895 0.345521 0.00000 -2.1230 0.9446 -2.7844 3.6266 -34.2823 -45.7281 -50.4180 7.9566 -6.6387 8.2630 9.1938 -2.2520 -6.9418 7.9566 -6.6387 8.2630 -36.6209 26.9835 -24.3464 6.2783 -0.1626 -5.3630 -3.0967 -17.7064 -6.0513 -0.6916 -721.3355 -464.9883 -434.2350 27.3410 -105.0532 65.6990 42.5108 -8.7004 36.8908 -190.1347 -161.6598 -143.7025 29.7719 0.4418 17.2053 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3227555 RMSD=1.803e-09 PG=C01 [X(H14O7)] 0 -1.2240321181 2.5380360289 -0.6922552294 0 -0.5038311193 2.3884876918 -0.0235673972 0 -0.8917096214 3.1717424534 -1.333023797 0 3.0665620869 0.0314428558 -0.8001315558 0 -2.0288467797 0.0223081209 -0.9874577643 0 -2.9262332594 -0.0675567441 -1.321011443 0 1.1041518392 -2.2839710474 0.9876350715 0 1.5402798746 -2.9231581791 1.5584331313 0 -1.8144752352 0.9916111998 -0.9844995772 0 1.7679192412 -1.6078693663 0.7512713013 0 2.241609067 -0.1195256957 -0.3295542282 0 1.5789537655 -0.4445192352 -0.9923852619 0 0.2858688722 -1.3475923816 -1.6757103279 0 -0.5783603968 -0.9010559977 -1.5681140629 0 0.2738867807 -2.0782452309 -1.0420860728 0 -1.0085057273 -0.4616936254 1.6942197282 0 -1.5316039887 -0.4249304984 0.876743676 0 -0.4003371539 -1.2096559064 1.5762251485 0 0.5824389129 1.7541147247 1.1132162924 0 1.2925806892 1.2622539402 0.6682620938 0 0.0362741712 1.0496802348 1.5231757461 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:-1.224,2.538,-.6923;-.5038,2.3885,-.0236;-.8917,3.1717,-1.333;3.0666,.0314,-.8001;-2.0288,.0223,-.9875;-2.9262,-.0676,-1.321;1.1042,-2.284,.9876;1.5403,-2.9232,1.5584;-1.8145,.9916,-.9845;1.7679,-1.6079,.7513;2.2416,-.1195,-.3296;1.579,-.4445,-.9924;.2859,-1.3476,-1.6757;-.5784,-.9011,-1.5681;.2739,-2.0782,-1.0421;-1.0085,-.4617,1.6942;-1.5316,-.4249,.8767;-.4003,-1.2097,1.5762;.5824,1.7541,1.1132;1.2926,1.2623,.6683;.0363,1.0497,1.5232; 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/ CONF41 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 35 394.3580924523 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) -0.0186370560 0.000000 0.994081 0.000000 0.960524 1.574361 0.000000 4.970296 4.348151 5.080686 0.000000 2.657773 2.975494 3.366219 5.098859 0.000000 3.175207 3.685586 3.825244 6.016204 0.961580 0.000000 5.611972 5.043809 6.255696 3.522542 4.362980 5.146489 0.000000 6.521630 5.907173 7.170977 4.077013 5.281666 6.032860 0.961550 0.000000 1.680910 2.142999 2.392893 4.977996 0.992730 1.571968 4.810108 5.748592 0.000000 5.312633 4.661769 5.853426 2.603972 4.482866 5.357423 0.976508 1.559909 4.754340 0.000000 4.382334 3.731113 4.653717 0.961656 4.323164 5.262346 2.777341 3.452059 4.256219 1.899403 0.000000 4.103955 3.647263 4.392899 1.573684 3.637881 4.532858 2.743994 3.556940 3.684819 2.104621 0.992007 0.000000 4.283117 4.160709 4.682789 3.225001 2.776369 3.475903 2.939354 3.809939 3.218865 2.855601 2.673051 1.718878 0.000000 3.607128 3.634870 4.091594 3.839897 1.814848 2.503655 3.357850 4.284020 2.334689 3.374042 3.177585 2.279012 0.978705 0.000000 4.865819 4.646927 5.385688 3.508327 3.117353 3.789649 2.202596 3.013359 3.713299 2.381075 2.866394 2.091586 0.967201 1.545576 0.000000 3.839283 3.365861 4.730719 4.803244 2.909768 3.595086 2.878069 3.545921 3.152335 3.148239 3.843954 3.730025 3.717076 3.319772 3.427118 0.000000 3.366828 3.127651 4.269496 4.915620 1.980535 2.627325 3.227311 4.017750 2.356021 3.507412 3.973105 3.628994 3.266425 2.666964 3.110491 0.971211 0.000000 4.457541 3.939122 5.282218 4.382555 3.277537 4.009803 1.940123 2.588900 3.660966 2.353818 3.435150 3.331784 3.326408 3.164458 2.839820 0.971205 1.544290 0.000000 2.671628 1.695491 3.188553 3.577620 3.772373 4.642707 4.073585 4.795056 3.275213 3.583198 2.888765 3.203216 4.181704 3.948027 4.407666 2.788992 3.045215 3.156606 0.000000 3.132406 2.230275 3.524545 2.611146 3.912896 4.850154 3.565560 4.286191 3.529683 2.910403 1.950797 2.398507 3.649517 3.630662 3.888697 3.052799 3.296373 3.130608 0.971706 0.000000 2.951560 2.115782 3.677251 3.951861 3.409325 4.256063 3.541242 4.248143 3.117223 3.264506 3.108561 3.307649 4.005257 3.706645 4.052277 1.845284 2.247352 2.301748 0.981117 1.534396 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:2.8426,-.4165,-.4192;2.1796,-1.0945,-.1211;3.2523,-.7509,-1.221;-1.662,-1.7347,-2.0547;1.4026,1.7744,.0172;1.9255,2.5739,.1273;-2.6166,.2256,.712;-3.4768,.0768,1.1151;2.0338,1.0418,-.2073;-2.4416,-.5294,.1179;-1.37,-1.2893,-1.254;-1.1142,-.3648,-1.507;-.9318,1.3422,-1.4222;-.0852,1.6065,-1.0085;-1.6074,1.5232,-.754;-.0513,.2401,2.0168;.4316,.9174,1.5156;-.9797,.3349,1.7477;.837,-1.9242,.4984;.1053,-1.9138,-.1409;.5395,-1.3049,1.1989; 1.4480302 0.9533337 0.8880193 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= 2.40D-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 -535.328404565702 -535.344715896464 -0.016311330761 -535.344830596188 -0.000114699724 -535.344899797543 -0.000069201355 -535.344913142546 -0.000013345003 -535.344913413087 -0.000000270541 -535.344913455439 -0.000000042352 -535.344913461313 -0.000000005875 -535.344913461347 -0.000000000033 -535.344913461 9 5.335466890380e+02 -2.055132193952e+03 5.919011360568e+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. PT501.600S Mon Apr 24 12:10:04 2023 -19.14817 -19.14380 -19.13905 -19.12719 -19.12273 -19.10735 -19.10440 -1.04163 -1.03082 -1.02744 -1.01313 -1.00715 -0.99866 -0.98514 -0.57279 -0.55801 -0.54676 -0.53756 -0.53119 -0.52000 -0.51114 -0.44425 -0.43470 -0.42131 -0.39586 -0.39070 -0.38694 -0.36495 -0.34610 -0.33891 -0.33771 -0.32574 -0.32291 -0.30827 -0.29784 -0.00787 0.01916 0.03128 0.04752 0.07084 0.07662 0.10143 0.11014 0.11488 0.11995 0.13337 0.13896 0.14333 0.16147 0.16605 0.17015 0.17482 0.18461 0.19365 0.20017 0.20405 0.21091 0.21836 0.22597 0.23718 0.24587 0.24896 0.25388 0.25991 0.26307 0.26982 0.27609 0.28062 0.28615 0.29529 0.29592 0.34384 0.38394 0.39364 0.41011 0.42042 0.43736 0.47106 0.47583 0.48591 0.49679 0.49815 0.50740 0.52576 0.53905 0.54138 0.54899 0.56221 0.58230 0.58704 0.59972 0.61116 0.63021 0.64692 0.65071 0.66348 0.67664 0.70036 0.71433 0.72437 0.73952 0.74925 0.76441 0.77519 0.78454 0.80851 0.81657 0.82931 0.84084 0.84403 0.85273 0.86552 0.87231 0.88598 0.89547 0.90036 0.91350 0.92365 0.93254 0.94385 0.95013 0.96005 0.96944 0.97897 0.98433 0.99136 1.00915 1.02156 1.02646 1.03574 1.04525 1.05498 1.06500 1.07342 1.08018 1.09068 1.10751 1.12108 1.13197 1.13884 1.14019 1.16284 1.17213 1.18260 1.20030 1.21410 1.22443 1.24154 1.24691 1.25313 1.27615 1.28463 1.29424 1.31004 1.33127 1.35298 1.36101 1.36989 1.39219 1.40076 1.40427 1.41841 1.44258 1.45267 1.47714 1.48254 1.51287 1.51603 1.53615 1.55283 1.56633 1.58283 1.59708 1.62334 1.65792 1.66654 1.69941 1.73568 1.75275 1.76305 1.80063 1.81657 1.82756 1.87700 1.91331 1.95498 2.02756 2.03828 2.05822 2.06998 2.12342 2.17358 2.18977 2.22194 2.25829 2.29752 2.66160 2.68098 2.69770 2.71863 2.73663 2.74903 2.75794 2.78343 2.82687 2.85284 2.90041 2.93255 2.97919 3.00296 3.09553 3.11668 3.13187 3.15548 3.16847 3.18512 3.21316 3.24049 3.24986 3.25740 3.28238 3.28859 3.31030 3.34021 3.34820 3.36070 3.39192 3.40148 3.41567 3.42135 3.43188 3.43468 3.44326 3.45939 3.46134 3.47433 3.49100 3.49702 3.50722 3.51885 3.53173 3.54844 3.56664 3.58482 3.61320 3.76927 3.78614 3.81379 3.82321 3.84913 3.90589 3.95289 3.99910 4.01228 4.02483 4.07363 4.09819 4.11429 4.12436 4.14816 4.16220 4.17848 4.21031 4.23631 4.26167 4.27220 4.31806 4.33749 4.35207 4.36127 4.36442 4.39244 4.42983 4.60672 4.62711 4.63029 4.65091 4.65704 4.72106 4.73515 4.81914 4.83542 4.83797 4.84960 4.85626 4.86727 4.89345 5.04193 5.04437 5.05996 5.06951 5.10377 5.11557 5.12997 5.15005 5.15556 5.16188 5.18561 5.20273 5.22556 5.23827 5.25143 5.25965 5.27205 5.28521 5.30123 5.30597 5.31708 5.33063 5.33959 5.35017 5.36886 5.38141 5.38788 5.41024 5.43208 5.44166 5.46124 5.46567 5.47485 5.49101 5.51010 5.53373 5.54732 5.55624 5.58205 5.59423 5.59889 5.60497 5.62217 5.63325 5.64192 5.68192 5.70983 5.73103 5.75644 5.76289 5.77573 5.79265 5.80022 5.83606 5.84195 5.88754 6.91207 6.92514 6.96159 6.97016 6.97837 7.00129 7.01152 7.01684 7.04989 7.05999 7.07332 7.08549 7.10928 7.15431 14.33615 14.34013 14.35195 14.36256 14.37361 14.37563 14.39388 14.40211 14.40552 14.40945 14.41755 14.42784 14.43801 14.44190 14.44799 14.46316 14.47197 14.47340 14.48977 14.49291 14.52255 14.65785 14.66736 14.67513 14.68086 14.68887 14.69937 14.71267 15.03413 15.04384 15.05326 15.05491 15.08285 15.09907 15.10379 49.97535 49.99906 50.00845 50.02555 50.04420 50.06816 50.07441 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 -0.704431 0.465615 0.226969 0.252880 -0.698588 0.252401 -0.602734 0.265825 0.455540 0.336836 -0.683994 0.416957 -0.625677 0.386928 0.252162 -0.615543 0.301247 0.327963 -0.701960 0.346174 0.345431 -0.00000 -1.9820 0.8939 -2.6187 3.4037 -34.3680 -45.3080 -49.6923 7.5895 -6.2641 7.8578 8.7548 -2.1852 -6.5695 7.5895 -6.2641 7.8578 -34.2682 25.3680 -23.1428 6.1981 0.2161 -4.7656 -3.0732 -17.0830 -5.9873 -0.8860 -721.0441 -461.3103 -426.3802 25.5376 -102.6605 63.8615 41.0896 -7.4914 34.2124 -190.0198 -161.9100 -142.8234 29.2518 1.5041 16.2281 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3449135 RMSD=7.327e-09 Dipole=0.6810975,-0.6827454,-0.9290678 Quadrupole=6.1713992,-0.0771054,-6.0942938,-1.6158189,3.9240368,-8.1525984 PG=C01 [X(H14O7)] 0 -1.2240321181 2.5380360289 -0.6922552294 0 -0.5038311193 2.3884876918 -0.0235673972 0 -0.8917096214 3.1717424534 -1.333023797 0 3.0665620869 0.0314428558 -0.8001315558 0 -2.0288467797 0.0223081209 -0.9874577643 0 -2.9262332594 -0.0675567441 -1.321011443 0 1.1041518392 -2.2839710474 0.9876350715 0 1.5402798746 -2.9231581791 1.5584331313 0 -1.8144752352 0.9916111998 -0.9844995772 0 1.7679192412 -1.6078693663 0.7512713013 0 2.241609067 -0.1195256957 -0.3295542282 0 1.5789537655 -0.4445192352 -0.9923852619 0 0.2858688722 -1.3475923816 -1.6757103279 0 -0.5783603968 -0.9010559977 -1.5681140629 0 0.2738867807 -2.0782452309 -1.0420860728 0 -1.0085057273 -0.4616936254 1.6942197282 0 -1.5316039887 -0.4249304984 0.876743676 0 -0.4003371539 -1.2096559064 1.5762251485 0 0.5824389129 1.7541147247 1.1132162924 0 1.2925806892 1.2622539402 0.6682620938 0 0.0362741712 1.0496802348 1.5231757461