Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF153 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:.5022,.3577,-.6514;1.0339,1.0786,-.2427;-.3398,.3194,-.1603;-2.5028,.2026,1.0123;.8888,-1.61,1.4;.9732,-1.154,.5464;-2.7843,-.9091,-1.9067;-2.0008,-.6103,-2.4265;-.0647,-1.6427,1.5302;-3.524,-.4024,-2.2443;-1.8816,-.3698,.5613;-2.3117,-.6349,-.2862;-.5653,.0391,-3.0871;-.0431,-.6219,-3.5446;-.0572,.2545,-2.272;1.9949,.3777,2.8669;1.5718,-.4001,2.4366;2.8621,.0753,3.1421;1.9592,2.0982,.7961;2.048,1.5352,1.5994;1.5357,2.9057,1.0905; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071407/Gau-2524.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071407/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF153 #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/ CONF153 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 3 4 5 5 5 7 7 7 8 11 13 13 16 16 16 19 19 2 3 15 19 11 11 6 9 17 8 10 12 13 12 14 15 17 18 20 20 21 0.9847 0.9755 1.7176 1.7248 1.8365 0.9577 0.9714 0.9629 1.7335 0.9866 0.9581 1.7102 1.7084 0.9866 0.9586 0.9843 0.9844 0.9587 1.7173 0.9849 0.9582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 6 6 9 8 8 10 3 3 4 8 8 14 1 17 17 18 2 2 20 1 1 1 3 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 15 15 11 9 17 17 10 12 12 4 12 12 14 15 15 13 18 20 20 20 21 21 106.6054 127.7017 101.0398 159.5783 102.7556 99.4144 109.4524 105.5032 103.37 117.542 120.3553 97.4303 106.3971 112.3402 101.3401 105.3628 164.2828 105.3649 102.8997 113.3589 101.6309 116.4903 105.7224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 16 1 7 7 5 16 2 8 12 17 20 2 8 12 17 20 19 13 11 16 19 19 13 11 16 19 17 3 15 2 3 17 3 15 2 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.5881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.7466 168.0163 169.7367 169.9309 181.1667 182.4401 177.7103 183.5372 181.0508 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 3 3 15 15 2 15 2 3 1 1 6 6 9 9 8 8 10 10 10 10 12 12 8 14 17 17 18 18 1 1 1 1 1 1 1 1 3 3 5 5 5 5 7 7 7 7 7 7 7 7 13 13 16 16 16 16 19 19 19 19 3 3 15 15 11 11 16 16 16 16 11 11 11 11 13 13 13 13 15 15 19 19 19 19 20 21 20 21 11 11 13 13 4 12 18 20 18 20 3 4 3 4 14 15 14 15 1 1 2 21 2 21 66.8079 -45.0648 -171.7448 76.3825 -152.7017 72.1951 -154.8312 -33.5791 -175.1561 -61.1842 -107.9673 8.8035 146.1207 -97.1085 2.3497 124.7024 -110.8684 11.4843 -124.6572 124.3144 113.3695 2.3411 14.1004 -103.1023 6.5579 126.6222 118.7567 -121.1789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 372.3127654159 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= 3.99D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 30 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00137 0.00185 0.00252 0.00410 0.00535 0.00757 0.00779 0.00917 0.01344 0.01591 0.01879 0.02123 0.02292 0.02522 0.02985 0.03192 0.03365 0.03653 0.04171 0.04383 0.05011 0.05908 0.06479 0.07034 0.07282 0.07406 0.07735 0.08049 0.09004 0.09316 0.09686 0.09956 0.11301 0.12211 0.14141 0.15649 0.16079 0.16811 0.20489 0.25958 0.46956 0.48214 0.48797 0.48969 0.50878 0.51900 0.52048 0.53000 0.54363 0.55846 0.55879 0.55951 0.56052 0.57135 0.59844 2.60525 -5.21405784e-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 1.85520 1.83939 3.30649 3.35784 3.65835 1.81645 1.83730 1.83471 3.30645 1.86380 1.81596 3.28090 3.28792 1.86576 1.81669 1.85963 1.86501 1.81647 3.32598 1.85960 1.81565 1.86175 2.37448 1.86280 2.63357 1.77504 1.74854 1.96497 1.85753 1.86523 2.18927 2.22547 1.73235 1.86569 2.09813 1.80352 1.85432 2.83082 1.85516 1.82432 2.14323 1.83984 2.19718 1.86226 2.86411 2.93953 2.89738 2.91729 2.91452 3.13446 3.15189 3.18097 3.17916 3.19743 1.11895 -0.99580 -2.59643 1.57200 -2.49060 1.15690 -2.91256 -0.50365 3.11825 -1.07477 -1.98701 0.26111 2.45935 -1.57571 0.13028 2.44147 -2.01077 0.30042 -1.90302 2.35416 2.04189 0.01588 0.14958 -2.07442 0.13957 2.47067 2.20648 -1.74561 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00004 -0.00001 0.00005 -0.00003 -0.00002 0.00002 -0.00000 0.00000 0.00003 0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00018 -0.00017 -0.00016 0.00000 0.00003 -0.00006 0.00007 0.00001 0.00000 -0.00008 -0.00010 0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00005 0.00001 0.00001 0.00013 -0.00004 0.00015 -0.00047 0.00000 -0.00018 -0.00018 -0.00002 0.00001 -0.00026 0.00079 0.00020 -0.00003 0.00035 0.00016 0.00002 -0.00014 -0.00004 0.00037 0.00014 -0.00032 -0.00024 -0.00006 0.00004 -0.00016 -0.00006 -0.00024 -0.00004 -0.00025 0.00008 -0.00008 0.00010 -0.00010 0.00055 0.00112 0.00150 0.00207 0.00032 0.00005 -0.00183 -0.00131 -0.00064 0.00001 -0.00090 -0.00058 -0.00075 -0.00043 0.00038 0.00144 0.00065 0.00171 -0.00054 -0.00086 -0.00014 -0.00046 0.00117 0.00066 0.00019 -0.00042 0.00059 -0.00002 -0.00002 -0.00001 0.00013 0.00018 0.00014 -0.00000 0.00000 -0.00000 0.00011 -0.00001 -0.00000 -0.00000 0.00006 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00009 0.00000 0.00000 0.00007 -0.00005 -0.00003 0.00008 -0.00001 -0.00002 0.00015 -0.00001 0.00000 -0.00001 -0.00002 -0.00006 -0.00003 -0.00005 0.00001 -0.00002 0.00004 0.00003 -0.00007 -0.00006 0.00001 -0.00014 0.00000 -0.00009 -0.00002 0.00003 0.00002 0.00012 -0.00008 0.00009 0.00031 -0.00015 0.00009 -0.00032 -0.00025 -0.00025 -0.00018 -0.00021 -0.00017 0.00028 0.00028 -0.00027 -0.00039 0.00001 -0.00005 -0.00001 -0.00007 0.00035 0.00036 0.00030 0.00031 -0.00028 -0.00024 -0.00023 -0.00019 0.00005 0.00012 0.00029 0.00018 0.00023 0.00012 -0.00000 0.00000 -0.00006 0.00001 -0.00002 0.00000 0.00003 -0.00006 0.00018 -0.00000 0.00000 -0.00008 -0.00004 0.00002 -0.00000 0.00000 -0.00003 0.00000 -0.00004 0.00001 0.00001 0.00020 -0.00009 0.00012 -0.00038 -0.00000 -0.00020 -0.00003 -0.00003 0.00002 -0.00026 0.00077 0.00014 -0.00006 0.00029 0.00017 0.00000 -0.00010 -0.00001 0.00030 0.00008 -0.00031 -0.00037 -0.00006 -0.00005 -0.00018 -0.00004 -0.00022 0.00008 -0.00033 0.00017 0.00023 -0.00005 -0.00001 0.00023 0.00087 0.00125 0.00189 0.00011 -0.00013 -0.00155 -0.00103 -0.00091 -0.00037 -0.00090 -0.00063 -0.00076 -0.00049 0.00073 0.00180 0.00095 0.00202 -0.00082 -0.00110 -0.00038 -0.00065 0.00122 0.00078 0.00048 -0.00024 0.00082 0.00010 1.85520 1.83939 3.30644 3.35785 3.65833 1.81645 1.83733 1.83465 3.30663 1.86380 1.81596 3.28082 3.28788 1.86578 1.81669 1.85964 1.86499 1.81647 3.32593 1.85961 1.81566 1.86196 2.37439 1.86292 2.63318 1.77504 1.74834 1.96494 1.85751 1.86524 2.18901 2.22624 1.73249 1.86564 2.09842 1.80368 1.85432 2.83072 1.85515 1.82462 2.14331 1.83953 2.19681 1.86220 2.86406 2.93935 2.89734 2.91707 2.91459 3.13413 3.15205 3.18120 3.17911 3.19742 1.11918 -0.99494 -2.59518 1.57389 -2.49048 1.15678 -2.91412 -0.50468 3.11734 -1.07514 -1.98791 0.26048 2.45860 -1.57620 0.13101 2.44327 -2.00982 0.30244 -1.90384 2.35306 2.04151 0.01523 0.15080 -2.07364 0.14005 2.47043 2.20731 -1.74550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000014 0.001777 0.000641 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.605871e-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 3 4 5 5 5 7 7 7 8 11 13 13 16 16 16 19 19 2 3 15 19 11 11 6 9 17 8 10 12 13 12 14 15 17 18 20 20 21 0.9817 0.9734 1.7497 1.7769 1.9359 0.9612 0.9723 0.9709 1.7497 0.9863 0.961 1.7362 1.7399 0.9873 0.9614 0.9841 0.9869 0.9612 1.76 0.9841 0.9608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 6 6 9 8 8 10 3 3 4 8 8 14 1 17 17 18 2 2 20 1 1 1 3 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 15 15 11 9 17 17 10 12 12 4 12 12 14 15 15 13 18 20 20 20 21 21 106.6705 136.0474 106.7309 150.8923 101.7023 100.184 112.5844 106.4289 106.8695 125.436 127.5099 99.2565 106.8964 120.2138 103.3339 106.2446 162.1943 106.2931 104.5258 122.7981 105.4152 125.8892 106.6997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 7 7 5 16 1 7 7 5 2 8 12 17 20 2 8 12 17 19 13 11 16 19 19 13 11 16 17 3 15 2 3 17 3 15 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 164.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.4225 166.0075 167.1483 166.9894 179.5914 180.5897 182.2564 182.1526 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 3 3 15 15 2 15 2 3 1 1 6 6 9 9 8 8 10 10 10 10 12 12 8 14 17 17 18 1 1 1 1 1 1 1 1 3 3 5 5 5 5 7 7 7 7 7 7 7 7 13 13 16 16 16 19 19 19 19 3 3 15 15 11 11 16 16 16 16 11 11 11 11 13 13 13 13 15 15 19 19 19 20 21 20 21 11 11 13 13 4 12 18 20 18 20 3 4 3 4 14 15 14 15 1 1 2 21 2 64.1113 -57.0554 -148.7647 90.0687 -142.7006 66.2858 -166.8776 -28.857 178.6628 -61.5797 -113.8474 14.9607 140.9107 -90.2813 7.4646 139.8858 -115.2087 17.2126 -109.035 134.8832 116.9915 0.9097 8.5704 -118.8555 7.9968 141.5587 126.4222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0167312636 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:.5022,.3577,-.6514;1.0339,1.0786,-.2426;-.3398,.3194,-.1603;-2.5028,.2026,1.0123;.8888,-1.61,1.4;.9732,-1.154,.5464;-2.7843,-.9091,-1.9067;-2.0008,-.6103,-2.4265;-.0647,-1.6427,1.5302;-3.524,-.4024,-2.2443;-1.8816,-.3698,.5613;-2.3117,-.6348,-.2861;-.5653,.0391,-3.0871;-.0431,-.6219,-3.5446;-.0572,.2545,-2.272;1.9949,.3777,2.8669;1.5718,-.4001,2.4366;2.8621,.0753,3.1421;1.9593,2.0982,.7961;2.048,1.5352,1.5993;1.5357,2.9057,1.0905; 0.000000 0.984652 0.000000 0.975499 1.571666 0.000000 3.438378 3.853659 2.463243 0.000000 2.868664 3.154033 2.768819 3.865096 0.000000 1.985382 2.368742 2.096239 3.760342 0.971371 0.000000 3.739186 4.615027 3.245711 3.136211 4.991629 4.494014 0.000000 3.217585 4.102528 2.959531 3.569094 4.898046 4.240102 0.986615 0.000000 3.013661 3.428621 2.604456 3.101257 0.962914 1.511225 4.443633 4.524315 0.000000 4.396088 5.193694 3.873411 3.466154 5.849060 5.345818 0.958115 1.548138 5.267952 0.000000 2.771700 3.353225 1.836531 0.957653 3.149008 2.960530 2.682652 2.999828 2.420715 3.251130 0.000000 3.006099 3.759091 2.194285 1.556899 3.746581 3.428276 1.710176 2.162970 3.059993 2.314737 0.986610 0.000000 2.678374 3.424741 2.948824 4.537210 4.996781 4.122277 2.686368 1.708443 4.939475 3.107988 3.900094 3.368929 0.000000 3.102773 3.867075 3.525211 5.243589 5.127681 4.248800 3.206100 2.254462 5.176423 3.722327 4.505713 3.970376 0.958568 0.000000 1.717564 2.447055 2.131502 4.095169 4.225503 3.315033 2.987330 2.132831 4.249247 3.528570 3.427172 3.133232 0.984307 1.545203 0.000000 3.821870 3.329246 3.823330 4.868217 2.706700 2.962149 6.876265 6.705310 3.179757 7.562447 4.571801 5.432621 6.489912 6.801393 5.534851 0.000000 3.354708 3.107160 3.303912 4.358286 1.733481 2.121176 6.172408 6.037994 2.245868 6.919397 3.929827 4.748688 5.938988 6.199311 5.025289 0.984443 0.000000 4.476490 3.975567 4.606194 5.773580 3.125542 3.437483 7.638062 7.424699 3.757118 8.367966 5.418540 6.246974 7.109894 7.323726 6.153599 0.958737 1.545466 0.000000 2.692150 1.724770 3.060116 4.852827 3.906548 3.407538 6.232974 5.779511 4.316191 6.750043 4.571422 5.184749 5.068769 5.499974 4.108387 2.692448 3.013767 3.226535 0.000000 2.973520 2.151691 3.205601 4.778088 3.357927 3.081475 6.451161 6.099411 3.816712 7.040934 4.488633 5.222145 5.570475 5.956961 4.589071 1.717316 2.161744 2.274634 0.984889 0.000000 3.254945 2.316720 3.430842 4.860252 4.572238 4.134390 6.495987 6.102274 4.841712 6.903965 4.763018 5.406726 5.484857 6.034909 4.568661 3.123586 3.569507 3.738844 0.958164 1.549038 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:.0738,.8588,.2293;-.7114,1.3179,-.1479;.284,.1232,-.3759;.8921,-1.7236,-1.8882;-1.2949,-1.4306,1.2852;-.8194,-.5839,1.2602;3.4026,-.7698,-.2684;3.2026,.1169,.115;-.7504,-1.9967,.7282;4.0417,-.6098,-.9641;.915,-1.5006,-.9571;1.864,-1.3582,-.7281;2.6055,1.6268,.6467;2.7155,1.7501,1.5909;1.6376,1.5112,.5098;-3.4672,-.5485,-.0674;-2.7276,-.9767,.4214;-4.1843,-.4809,.5653;-2.2704,1.7704,-.7306;-2.8041,.9725,-.5101;-2.3556,1.8861,-1.6779; 1.7925331 0.6626579 0.5613180 -19.13666 -19.13086 -19.12972 -19.12911 -19.12805 -19.12676 -19.12172 -1.03787 -1.03177 -1.02319 -1.01985 -1.01752 -1.00957 -0.99979 -0.56141 -0.54931 -0.54522 -0.54240 -0.53837 -0.53418 -0.53037 -0.44350 -0.43129 -0.41589 -0.41134 -0.39786 -0.38616 -0.37172 -0.33838 -0.33211 -0.32734 -0.32647 -0.32434 -0.32212 -0.31832 -0.00425 0.02151 0.03691 0.04930 0.05313 0.07396 0.09475 0.10014 0.12140 0.12419 0.12830 0.13739 0.13961 0.14287 0.15817 0.16370 0.17423 0.18607 0.18844 0.19842 0.20279 0.20889 0.21189 0.21901 0.23568 0.24161 0.24262 0.24919 0.26063 0.26632 0.27688 0.28154 0.28985 0.29617 0.30480 0.31843 0.34537 0.34612 0.37759 0.38568 0.42570 0.44896 0.48218 0.48357 0.49759 0.50178 0.51463 0.53704 0.55148 0.56469 0.58154 0.59555 0.61173 0.61538 0.62895 0.65357 0.90131 0.92171 0.93686 0.95050 0.95414 0.96179 0.97118 0.98111 0.99869 1.01244 1.01602 1.03729 1.04616 1.05542 1.06220 1.07906 1.08782 1.09946 1.10861 1.12152 1.13353 1.19515 1.21666 1.23058 1.26310 1.26614 1.28014 1.30070 1.31442 1.32472 1.33550 1.35204 1.36526 1.38421 1.38980 1.39934 1.40862 1.42947 1.43445 1.45822 1.49539 1.51924 1.55678 1.57400 1.59945 1.60427 1.62548 1.64382 1.65472 1.68664 1.73936 1.75319 1.77313 1.78472 1.79862 1.83792 2.00719 2.01058 2.01876 2.02585 2.03350 2.05391 2.18704 2.24381 2.29164 2.29532 2.31376 2.31987 2.37618 2.43067 2.49543 2.51402 2.53848 2.57373 2.59178 2.63382 2.66025 2.67456 2.70364 2.70934 2.72772 2.72909 2.74815 2.80456 3.06704 3.07428 3.08292 3.08836 3.09129 3.10372 3.11832 3.13801 3.14220 3.16337 3.16690 3.18556 3.20844 3.24705 3.29018 3.30205 3.30684 3.32562 3.32791 3.34565 3.36632 3.65652 3.65817 3.69126 3.70083 3.72630 3.73386 3.79681 3.88168 3.89399 3.90114 3.90945 3.91803 3.92032 3.94642 4.95865 4.97714 4.98236 4.98487 5.00805 5.01890 5.12182 5.37474 5.38430 5.38649 5.39465 5.39851 5.40874 5.46691 5.62332 5.63924 5.65218 5.65700 5.66943 5.67364 5.72469 49.86153 49.86898 49.88171 49.89140 49.89478 49.92371 49.94770 1-A. 0.5152 -0.1863 -2.2052 2.2723 -41.6336 -53.4935 -38.5379 -0.7309 -3.0498 4.1825 2.9214 -8.9385 6.0171 -0.7309 -3.0498 4.1825 -9.3835 -12.5855 -17.9982 -0.2042 3.1661 0.0765 13.2619 10.8573 -7.8853 18.8786 -1340.0271 -549.1978 -173.3763 2.1923 -145.4787 6.0083 12.0000 27.2450 30.3458 -418.6661 -230.6670 -93.5521 13.7910 18.3041 -18.9830 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:.402,.6638,-.6809;1.0073,1.307,-.2525;-.4148,.6538,-.1516;-2.6119,.0721,1.1796;.6455,-1.4717,1.2397;.8399,-1.0047,.4094;-2.7155,-1.0996,-1.8242;-1.9665,-.7983,-2.3908;-.3162,-1.3575,1.3093;-3.5213,-.8785,-2.2987;-1.9132,-.2916,.6287;-2.3413,-.6205,-.1979;-.5331,-.1097,-3.0967;.0983,-.6714,-3.5549;-.0563,.2654,-2.3219;2.037,.2359,2.8359;1.525,-.4687,2.372;2.7976,-.1992,3.2312;2.1209,2.1213,.8675;2.1875,1.5265,1.6486;2.024,3.0144,1.2081; 0.000000 0.981730 0.000000 0.973364 1.568273 0.000000 3.591018 4.083542 2.633982 0.000000 2.882392 3.174754 2.752729 3.605203 0.000000 2.040687 2.410488 2.154003 3.697046 0.972257 0.000000 3.759664 4.703341 3.341378 3.225869 4.563079 4.199852 0.000000 3.266671 4.224753 3.087100 3.731187 4.522874 3.969868 0.986280 0.000000 2.926101 3.360151 2.487787 2.707584 0.970885 1.506924 3.954973 4.089861 0.000000 4.515349 5.428860 4.075342 3.718778 5.498575 5.135207 0.960964 1.559588 4.849756 0.000000 2.826296 3.444090 1.935916 0.961223 2.883172 2.852439 2.704308 3.062198 2.037107 3.391238 0.000000 3.067341 3.864220 2.310298 1.565378 3.422289 3.261419 1.736177 2.231790 2.629822 2.423308 0.987320 0.000000 2.703456 3.531217 3.044735 4.758294 4.695613 3.870310 2.713302 1.739891 4.584440 3.187059 3.977011 3.454540 0.000000 3.183525 3.955566 3.688080 5.505816 4.891688 4.046875 3.331101 2.373788 4.929848 3.837015 4.657625 4.150209 0.961353 0.000000 1.749720 2.549231 2.233725 4.339286 4.024326 3.142704 3.030255 2.187548 3.985862 3.649086 3.530540 3.243141 0.984075 1.556243 0.000000 3.901850 3.427237 3.887340 4.937924 2.720339 2.976607 6.788686 6.664560 3.225983 7.648635 4.555675 5.395133 6.474652 6.739799 5.566497 0.000000 3.444400 3.210839 3.375109 4.339145 1.749698 2.146693 5.998916 5.914649 2.304095 6.888274 3.858916 4.644940 5.854181 6.099594 5.007204 0.986921 0.000000 4.667729 4.196391 4.742359 5.791805 3.196315 3.527510 7.533945 7.393334 3.837997 8.424306 5.382585 6.192240 7.151452 7.318468 6.260727 0.961235 1.558937 0.000000 2.734311 1.776893 3.101896 5.166798 3.901864 3.409165 6.403844 5.987240 4.270336 7.131479 4.706627 5.344494 5.266472 5.607832 4.284439 2.726910 3.053966 3.380732 0.000000 3.059261 2.248400 3.282450 5.036837 3.396162 3.123857 6.557107 6.243177 3.834119 7.345485 4.600119 5.341297 5.709374 6.022663 4.731795 1.760031 2.223300 2.419611 0.984059 0.000000 3.424163 2.466197 3.656394 5.490888 4.693243 4.265384 6.970101 6.588851 4.959838 7.629107 5.173648 5.851978 5.901701 6.322976 4.934100 3.220251 3.706247 3.875412 0.960802 1.560416 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:.051,1.0178,-.0891;-.8091,1.4012,-.3668;.2287,.2695,-.6855;.9042,-2.0037,-1.832;-.9537,-1.3617,1.1902;-.6116,-.4521,1.1619;3.3639,-.7583,-.1572;3.1885,.1503,.1839;-.3853,-1.8062,.5407;4.185,-.7082,-.6541;.9097,-1.5144,-1.0046;1.856,-1.3687,-.7637;2.5599,1.7054,.6464;2.5926,1.9867,1.5651;1.6064,1.6439,.411;-3.415,-.7497,.2065;-2.5779,-1.1002,.5944;-4.0989,-.8935,.8665;-2.5366,1.6747,-.6804;-2.9886,.8496,-.3918;-2.9237,1.9209,-1.5245; 1.7751589 0.6701262 0.5585284 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= 4.70D-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 2.02692323e-01 -7.33154300e-02 -8.67603769e-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 0.000726435 -0.001562803 -0.001064969 0.000390108 0.000399802 -0.000444469 -0.001578482 0.000294969 0.001883318 -0.002626008 0.001576152 0.002364888 0.001696384 -0.000157436 0.001767056 0.000229473 0.001231676 -0.003571939 0.000708524 -0.001896475 0.002252722 0.000615890 0.000999098 -0.002006367 -0.004426252 -0.000685245 0.000000163 -0.003394090 0.000947644 -0.001891716 0.005569561 -0.001713406 0.000675560 -0.002136267 -0.000406936 -0.000783546 -0.002682461 0.000009314 -0.000110754 0.002384358 -0.001581132 -0.002840639 0.002331906 0.000759126 0.001232999 -0.000486416 0.002292765 -0.000673021 -0.000382904 -0.002499275 0.000068785 0.002822474 -0.001085235 0.002434457 0.000501471 -0.000906518 -0.002165866 0.000186409 0.000175896 0.002009157 -0.000450115 0.003808019 0.000864179 0.005569561 0.001869485 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.319328529055 -535.319329624454 -0.000001095400 -535.319329614191 0.000000010263 -535.319329644773 -0.000000030582 -535.319329645459 -0.000000000686 -535.319329645457 0.000000000001 -535.319329645468 -0.000000000010 -535.319329645 7 5.336129182633e+02 -2.009060579116e+03 5.688683000210e+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) PT4775.100S Mon Apr 24 14:18:11 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 -0.870907 0.494010 0.383921 0.277793 -0.596289 0.320240 -0.667702 0.401168 0.302421 0.261500 -0.729409 0.430242 -0.663007 0.263622 0.411697 -0.672605 0.394327 0.267665 -0.675092 0.399432 0.266973 -0.00000 -19.13895 -19.13007 -19.12728 -19.12419 -19.12340 -19.12131 -19.11840 -1.03392 -1.02321 -1.02127 -1.01328 -1.01087 -1.00457 -0.99705 -0.56146 -0.54782 -0.54516 -0.53962 -0.53259 -0.52856 -0.52084 -0.44218 -0.42752 -0.41457 -0.40692 -0.38832 -0.38106 -0.36465 -0.33960 -0.32764 -0.32449 -0.32335 -0.32129 -0.31840 -0.31136 -0.00093 0.02400 0.03606 0.05148 0.05309 0.08065 0.09290 0.10334 0.12311 0.12585 0.13040 0.13413 0.14221 0.14600 0.16291 0.16472 0.17750 0.18755 0.19461 0.19854 0.20281 0.21292 0.21727 0.22412 0.23022 0.23562 0.24465 0.25309 0.26202 0.27049 0.27507 0.28476 0.28637 0.29624 0.30390 0.30623 0.32244 0.34523 0.35173 0.39968 0.41460 0.45540 0.49194 0.49634 0.49758 0.50399 0.51440 0.54282 0.55984 0.57693 0.58813 0.58947 0.60231 0.60773 0.62760 0.64620 0.90913 0.93064 0.95066 0.95243 0.95759 0.96251 0.96626 0.98053 0.99862 1.01103 1.01961 1.03699 1.04633 1.05342 1.05988 1.07199 1.08743 1.09628 1.10264 1.10638 1.13556 1.19847 1.23656 1.25361 1.25772 1.27265 1.29709 1.31154 1.31988 1.33342 1.34504 1.35415 1.37064 1.37358 1.38440 1.39477 1.40215 1.42434 1.43767 1.45347 1.49863 1.53204 1.55944 1.56965 1.59009 1.60602 1.62281 1.64116 1.66974 1.68779 1.74021 1.74977 1.78395 1.80895 1.82906 1.84668 2.00900 2.01779 2.02288 2.02434 2.02637 2.10849 2.18836 2.20362 2.29004 2.30134 2.30919 2.31610 2.35806 2.38488 2.45168 2.46143 2.46692 2.49096 2.51696 2.60595 2.62870 2.65708 2.68686 2.69053 2.71067 2.73020 2.74762 2.82248 3.06909 3.07772 3.08984 3.09578 3.10378 3.11884 3.12736 3.14400 3.14790 3.16168 3.16895 3.18268 3.20304 3.22955 3.29715 3.30396 3.31057 3.31283 3.31605 3.34124 3.38243 3.66444 3.67532 3.69290 3.70173 3.72068 3.72823 3.80187 3.88079 3.89430 3.89972 3.90389 3.90442 3.91736 3.94427 4.94789 4.96692 4.97652 4.97940 4.99882 5.01701 5.08831 5.36663 5.37377 5.38163 5.39664 5.40073 5.42930 5.46105 5.62142 5.63063 5.64038 5.64632 5.66293 5.66641 5.69491 49.85718 49.86471 49.87750 49.89114 49.89925 49.91796 49.93724 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 -0.829020 0.474508 0.363421 0.297301 -0.591577 0.298857 -0.676151 0.405166 0.326980 0.271671 -0.746228 0.420971 -0.669630 0.270251 0.407899 -0.678598 0.389329 0.271835 -0.681011 0.398911 0.275114 -0.00000 2.01533539e-01 -1.05732595e-01 -7.49625606e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5122 -0.2687 -1.9054 1.9912 -36.4964 -49.7338 -39.7537 -1.9604 -1.9488 5.6085 5.4982 -7.7392 2.2410 -1.9604 -1.9488 5.6085 0.4835 -9.3440 -11.8530 0.0976 -3.9150 -2.3791 2.5659 8.9860 -10.2732 27.6682 -1213.7364 -541.6053 -171.6700 -20.6775 -113.4531 -8.4587 28.5917 23.2381 33.5239 -381.7996 -223.6718 -85.5146 -10.4227 20.9289 -10.7682 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3193296 1.717E-9 9.418E-6 5.3283568,-4.5807633,-0.7475935,-1.7329703,1.5673266,4.1810138 C01 [X(H14O7)] -0.6083094 0.4756254 0.1321883 0.000005789 0.000014384 0.000022901 0.000003138 0.000005089 -0.000016865 -0.000008673 -0.000016053 -0.000014039 -0.000008505 -0.000006928 0.000004683 -0.000020877 -0.000012955 0.000014498 0.000005934 0.000009284 -0.000008678 -0.000001329 -0.000000959 0.000014112 0.000001505 0.000001002 -0.000008015 0.000009844 -0.000006091 0.000001620 -0.000003638 0.000001028 -0.000006491 0.000012169 0.000012312 0.000007838 -0.000007874 0.000000035 -0.000012263 0.000001232 -0.000009723 0.000004026 0.000005141 -0.000002968 -0.000002012 -0.000005393 0.000013793 -0.000003572 -0.000002176 0.000009174 -0.000014454 0.000009298 0.000001534 0.000003476 0.000001222 -0.000001712 0.000005991 0.000010707 -0.000003917 -0.000007941 -0.000002523 -0.000014310 0.000020886 -0.000004991 0.000007981 -0.000005700 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:.402,.6638,-.6809;1.0073,1.307,-.2525;-.4148,.6538,-.1516;-2.6119,.0721,1.1796;.6455,-1.4717,1.2397;.8399,-1.0047,.4094;-2.7155,-1.0996,-1.8242;-1.9665,-.7983,-2.3908;-.3162,-1.3575,1.3093;-3.5213,-.8785,-2.2987;-1.9132,-.2916,.6287;-2.3413,-.6205,-.1979;-.5331,-.1097,-3.0967;.0983,-.6714,-3.5549;-.0563,.2654,-2.3219;2.037,.2359,2.8359;1.525,-.4687,2.372;2.7976,-.1992,3.2312;2.1209,2.1213,.8675;2.1875,1.5265,1.6486;2.024,3.0144,1.2081; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF153 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:.402,.6638,-.6809;1.0073,1.307,-.2525;-.4148,.6538,-.1516;-2.6119,.0721,1.1796;.6455,-1.4717,1.2397;.8399,-1.0047,.4094;-2.7155,-1.0996,-1.8242;-1.9665,-.7983,-2.3908;-.3162,-1.3575,1.3093;-3.5213,-.8785,-2.2987;-1.9132,-.2916,.6287;-2.3413,-.6205,-.1979;-.5331,-.1097,-3.0967;.0983,-.6714,-3.5549;-.0563,.2654,-2.3219;2.037,.2359,2.8359;1.525,-.4687,2.372;2.7976,-.1992,3.2312;2.1209,2.1213,.8675;2.1875,1.5265,1.6486;2.024,3.0144,1.2081; Optimization 7H2O-solo/ CONF153 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/CONF153/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 3 4 5 5 5 7 7 7 8 11 13 13 16 16 16 19 19 2 3 15 19 11 11 6 9 17 8 10 12 13 12 14 15 17 18 20 20 21 0.9817 0.9734 1.7497 1.7769 1.9359 0.9612 0.9723 0.9709 1.7497 0.9863 0.961 1.7362 1.7399 0.9873 0.9614 0.9841 0.9869 0.9612 1.76 0.9841 0.9608 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 6 6 9 8 8 10 3 3 4 8 8 14 1 17 17 18 2 2 20 1 1 1 3 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 15 15 11 9 17 17 10 12 12 4 12 12 14 15 15 13 18 20 20 20 21 21 106.6705 136.0474 106.7309 150.8923 101.7023 100.184 112.5844 106.4289 106.8695 125.436 127.5099 99.2565 106.8964 120.2138 103.3339 106.2446 162.1943 106.2931 104.5258 122.7981 105.4152 125.8892 106.6997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 5 16 1 7 7 5 16 2 8 12 17 20 2 8 12 17 20 19 13 11 16 19 19 13 11 16 19 17 3 15 2 3 17 3 15 2 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.1013 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.4225 166.0075 167.1483 166.9894 179.5914 180.5897 182.2564 182.1526 183.199 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 3 3 15 15 2 15 2 3 1 1 6 6 9 9 8 8 10 10 10 10 12 12 8 14 17 17 18 18 1 1 1 1 1 1 1 1 3 3 5 5 5 5 7 7 7 7 7 7 7 7 13 13 16 16 16 16 19 19 19 19 3 3 15 15 11 11 16 16 16 16 11 11 11 11 13 13 13 13 15 15 19 19 19 19 20 21 20 21 11 11 13 13 4 12 18 20 18 20 3 4 3 4 14 15 14 15 1 1 2 21 2 21 64.1113 -57.0554 -148.7647 90.0687 -142.7006 66.2858 -166.8776 -28.857 178.6628 -61.5797 -113.8474 14.9607 140.9107 -90.2813 7.4646 139.8858 -115.2087 17.2126 -109.035 134.8832 116.9915 0.9097 8.5704 -118.8555 7.9968 141.5587 126.4222 -100.0159 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00051 0.00077 0.00113 0.00154 0.00200 0.00265 0.00381 0.00408 0.00569 0.00612 0.00650 0.00675 0.00964 0.01205 0.01313 0.01474 0.01517 0.01590 0.01645 0.01747 0.01836 0.01933 0.01995 0.02147 0.02282 0.02320 0.02384 0.02544 0.02668 0.03073 0.03580 0.05191 0.06341 0.06407 0.06737 0.06887 0.07690 0.08411 0.10020 0.22342 0.42703 0.43853 0.44569 0.45499 0.46118 0.46256 0.48268 0.48979 0.50085 0.50887 0.54215 0.54256 0.54356 0.54357 0.54470 1.75265 Angle between quadratic step and forces= 84.64 degrees. 1 2 3 0.00111558 0.00000109 0.00000000 0.00000079 0.00000020 0.00000020 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 1.85520 1.83939 3.30649 3.35784 3.65835 1.81645 1.83730 1.83471 3.30645 1.86380 1.81596 3.28090 3.28792 1.86576 1.81669 1.85963 1.86501 1.81647 3.32598 1.85960 1.81565 1.86175 2.37448 1.86280 2.63357 1.77504 1.74854 1.96497 1.85753 1.86523 2.18927 2.22547 1.73235 1.86569 2.09813 1.80352 1.85432 2.83082 1.85516 1.82432 2.14323 1.83984 2.19718 1.86226 2.86411 2.93953 2.89738 2.91729 2.91452 3.13446 3.15189 3.18097 3.17916 3.19743 1.11895 -0.99580 -2.59643 1.57200 -2.49060 1.15690 -2.91256 -0.50365 3.11825 -1.07477 -1.98701 0.26111 2.45935 -1.57571 0.13028 2.44147 -2.01077 0.30042 -1.90302 2.35416 2.04189 0.01588 0.14958 -2.07442 0.13957 2.47067 2.20648 -1.74561 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00004 -0.00001 0.00005 -0.00003 -0.00002 0.00002 -0.00000 0.00000 0.00003 0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00019 -0.00004 0.00030 0.00001 0.00004 -0.00003 0.00037 0.00001 0.00001 -0.00001 0.00004 0.00003 0.00001 -0.00001 -0.00003 0.00000 -0.00047 0.00005 0.00001 0.00031 0.00010 0.00020 -0.00023 -0.00002 -0.00044 0.00031 -0.00006 0.00001 0.00011 0.00153 -0.00009 -0.00006 0.00017 0.00006 -0.00005 -0.00007 0.00007 0.00040 0.00046 -0.00004 -0.00091 0.00005 -0.00011 -0.00013 0.00015 -0.00031 0.00001 -0.00053 0.00015 0.00005 -0.00019 0.00032 -0.00054 -0.00003 0.00145 0.00195 0.00011 -0.00063 -0.00372 -0.00253 -0.00130 -0.00051 -0.00156 -0.00070 -0.00135 -0.00049 0.00162 0.00350 0.00163 0.00350 -0.00214 -0.00216 -0.00214 -0.00216 0.00382 0.00361 0.00101 -0.00007 0.00172 0.00064 0.00000 -0.00002 0.00019 -0.00004 0.00030 0.00001 0.00004 -0.00003 0.00037 0.00001 0.00001 -0.00001 0.00004 0.00003 0.00001 -0.00001 -0.00003 0.00000 -0.00047 0.00005 0.00001 0.00031 0.00010 0.00020 -0.00023 -0.00002 -0.00044 0.00031 -0.00006 0.00001 0.00011 0.00153 -0.00009 -0.00006 0.00017 0.00006 -0.00005 -0.00008 0.00007 0.00040 0.00046 -0.00004 -0.00091 0.00005 -0.00011 -0.00013 0.00015 -0.00031 0.00001 -0.00053 0.00015 0.00005 -0.00019 0.00032 -0.00054 -0.00003 0.00145 0.00195 0.00011 -0.00063 -0.00372 -0.00253 -0.00130 -0.00051 -0.00156 -0.00070 -0.00135 -0.00049 0.00162 0.00350 0.00163 0.00350 -0.00214 -0.00216 -0.00214 -0.00216 0.00382 0.00361 0.00101 -0.00007 0.00172 0.00064 1.85520 1.83937 3.30668 3.35780 3.65865 1.81646 1.83734 1.83468 3.30682 1.86381 1.81597 3.28088 3.28796 1.86579 1.81670 1.85962 1.86498 1.81648 3.32551 1.85966 1.81567 1.86206 2.37457 1.86300 2.63333 1.77502 1.74810 1.96528 1.85747 1.86524 2.18939 2.22700 1.73226 1.86563 2.09830 1.80357 1.85427 2.83075 1.85524 1.82472 2.14369 1.83980 2.19627 1.86231 2.86400 2.93940 2.89753 2.91698 2.91453 3.13394 3.15203 3.18102 3.17897 3.19774 1.11841 -0.99584 -2.59499 1.57395 -2.49048 1.15628 -2.91628 -0.50618 3.11696 -1.07528 -1.98857 0.26041 2.45801 -1.57620 0.13191 2.44497 -2.00914 0.30392 -1.90516 2.35200 2.03975 0.01372 0.15340 -2.07081 0.14058 2.47059 2.20820 -1.74497 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000014 0.004202 0.001116 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.291815e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 371.2765120740 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) -0.0164808882 0.000000 0.981730 0.000000 0.973364 1.568273 0.000000 3.591018 4.083542 2.633982 0.000000 2.882392 3.174754 2.752729 3.605203 0.000000 2.040687 2.410488 2.154003 3.697046 0.972257 0.000000 3.759664 4.703341 3.341378 3.225869 4.563079 4.199852 0.000000 3.266671 4.224753 3.087100 3.731187 4.522874 3.969868 0.986280 0.000000 2.926101 3.360151 2.487787 2.707584 0.970885 1.506924 3.954973 4.089861 0.000000 4.515349 5.428860 4.075342 3.718778 5.498575 5.135207 0.960964 1.559588 4.849756 0.000000 2.826296 3.444090 1.935916 0.961223 2.883172 2.852439 2.704308 3.062198 2.037107 3.391238 0.000000 3.067341 3.864220 2.310298 1.565378 3.422289 3.261419 1.736177 2.231790 2.629822 2.423308 0.987320 0.000000 2.703456 3.531217 3.044735 4.758294 4.695613 3.870310 2.713302 1.739891 4.584440 3.187059 3.977011 3.454540 0.000000 3.183525 3.955566 3.688080 5.505816 4.891688 4.046875 3.331101 2.373788 4.929848 3.837015 4.657625 4.150209 0.961353 0.000000 1.749720 2.549231 2.233725 4.339286 4.024326 3.142704 3.030255 2.187548 3.985862 3.649086 3.530540 3.243141 0.984075 1.556243 0.000000 3.901850 3.427237 3.887340 4.937924 2.720339 2.976607 6.788686 6.664560 3.225983 7.648635 4.555675 5.395133 6.474652 6.739799 5.566497 0.000000 3.444400 3.210839 3.375109 4.339145 1.749698 2.146693 5.998916 5.914649 2.304095 6.888274 3.858916 4.644940 5.854181 6.099594 5.007204 0.986921 0.000000 4.667729 4.196391 4.742359 5.791805 3.196315 3.527510 7.533945 7.393334 3.837997 8.424306 5.382585 6.192240 7.151452 7.318468 6.260727 0.961235 1.558937 0.000000 2.734311 1.776893 3.101896 5.166798 3.901864 3.409165 6.403844 5.987240 4.270336 7.131479 4.706627 5.344494 5.266472 5.607832 4.284439 2.726910 3.053966 3.380732 0.000000 3.059261 2.248400 3.282450 5.036837 3.396162 3.123857 6.557107 6.243177 3.834119 7.345485 4.600119 5.341297 5.709374 6.022663 4.731795 1.760031 2.223300 2.419611 0.984059 0.000000 3.424163 2.466197 3.656394 5.490888 4.693243 4.265384 6.970101 6.588851 4.959838 7.629107 5.173648 5.851978 5.901701 6.322976 4.934100 3.220251 3.706247 3.875412 0.960802 1.560416 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:.051,1.0178,-.0891;-.8091,1.4012,-.3668;.2287,.2695,-.6855;.9042,-2.0037,-1.832;-.9537,-1.3617,1.1902;-.6116,-.4521,1.1619;3.3639,-.7583,-.1572;3.1885,.1503,.1839;-.3853,-1.8062,.5407;4.185,-.7082,-.6541;.9097,-1.5144,-1.0046;1.856,-1.3687,-.7637;2.5599,1.7054,.6464;2.5926,1.9867,1.5651;1.6064,1.6439,.411;-3.415,-.7497,.2065;-2.5779,-1.1002,.5944;-4.0989,-.8935,.8665;-2.5366,1.6747,-.6804;-2.9886,.8496,-.3918;-2.9237,1.9209,-1.5245; 1.7751589 0.6701262 0.5585284 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= 4.70D-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 -535.319329645471 -535.319329645 1 5.336129167131e+02 -2.009060577910e+03 5.688683003652e+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. 6399 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068014. 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= 3.10D+01 1.33D+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= 1.63D+00 1.76D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.39D-02 1.22D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.93D-05 1.17D-03. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.49D-08 1.99D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.80D-11 4.63D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.35D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.386 -0.255 60.968 0.475 0.594 55.297 74.702 -0.339 70.135 0.118 1.646 69.002 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1445.900S Mon Apr 24 14:21:12 2023 -19.13895 -19.13007 -19.12728 -19.12419 -19.12340 -19.12131 -19.11840 -1.03392 -1.02321 -1.02127 -1.01328 -1.01087 -1.00457 -0.99705 -0.56146 -0.54782 -0.54516 -0.53962 -0.53259 -0.52856 -0.52084 -0.44218 -0.42752 -0.41457 -0.40692 -0.38832 -0.38106 -0.36465 -0.33960 -0.32764 -0.32449 -0.32335 -0.32129 -0.31840 -0.31136 -0.00093 0.02400 0.03606 0.05148 0.05309 0.08065 0.09290 0.10334 0.12311 0.12585 0.13040 0.13413 0.14221 0.14600 0.16291 0.16472 0.17750 0.18755 0.19461 0.19854 0.20281 0.21292 0.21727 0.22412 0.23022 0.23562 0.24465 0.25309 0.26202 0.27049 0.27507 0.28476 0.28637 0.29624 0.30390 0.30623 0.32244 0.34523 0.35173 0.39968 0.41460 0.45540 0.49194 0.49634 0.49758 0.50399 0.51440 0.54282 0.55984 0.57693 0.58813 0.58947 0.60231 0.60773 0.62760 0.64620 0.90913 0.93064 0.95066 0.95243 0.95759 0.96251 0.96626 0.98053 0.99862 1.01103 1.01961 1.03699 1.04633 1.05342 1.05988 1.07199 1.08743 1.09628 1.10264 1.10638 1.13556 1.19847 1.23656 1.25361 1.25772 1.27265 1.29709 1.31154 1.31988 1.33342 1.34504 1.35415 1.37064 1.37358 1.38440 1.39477 1.40215 1.42434 1.43767 1.45347 1.49863 1.53204 1.55944 1.56965 1.59009 1.60602 1.62281 1.64116 1.66974 1.68779 1.74021 1.74977 1.78395 1.80895 1.82906 1.84668 2.00900 2.01779 2.02288 2.02434 2.02637 2.10849 2.18836 2.20362 2.29004 2.30134 2.30919 2.31610 2.35806 2.38488 2.45168 2.46143 2.46692 2.49096 2.51696 2.60595 2.62870 2.65708 2.68686 2.69053 2.71067 2.73020 2.74762 2.82248 3.06909 3.07772 3.08984 3.09578 3.10378 3.11884 3.12736 3.14400 3.14790 3.16168 3.16895 3.18268 3.20304 3.22955 3.29715 3.30396 3.31057 3.31283 3.31605 3.34124 3.38243 3.66444 3.67532 3.69290 3.70173 3.72068 3.72823 3.80187 3.88079 3.89430 3.89972 3.90389 3.90442 3.91736 3.94427 4.94789 4.96692 4.97652 4.97940 4.99882 5.01701 5.08831 5.36663 5.37377 5.38163 5.39664 5.40073 5.42930 5.46105 5.62142 5.63063 5.64038 5.64632 5.66294 5.66641 5.69491 49.85718 49.86471 49.87750 49.89114 49.89925 49.91796 49.93724 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 -0.829020 0.474508 0.363421 0.297301 -0.591577 0.298857 -0.676151 0.405166 0.326980 0.271671 -0.746228 0.420971 -0.669630 0.270251 0.407899 -0.678598 0.389329 0.271835 -0.681011 0.398911 0.275114 -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 0.008909 0.034261 0.000686 -0.027956 0.008520 -0.017433 -0.006987 -0.00000 2.01533500e-01 -1.05732622e-01 -7.49625499e-01 6.93856237e+01 -2.54750623e-01 6.09683754e+01 4.74827033e-01 5.93903426e-01 5.52969086e+01 -4.1438 -2.8313 -1.1079 -0.0010 -0.0007 -0.0003 24.4615 34.8107 46.2248 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 24.4584 34.8103 46.2243 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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 -535.3193296 7.74E-10 9.418E-6 0.1754483 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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:.402,.6638,-.6809;1.0073,1.307,-.2525;-.4148,.6538,-.1516;-2.6119,.0721,1.1796;.6455,-1.4717,1.2397;.8399,-1.0047,.4094;-2.7155,-1.0996,-1.8242;-1.9665,-.7983,-2.3908;-.3162,-1.3575,1.3093;-3.5213,-.8785,-2.2987;-1.9132,-.2916,.6287;-2.3413,-.6205,-.1979;-.5331,-.1097,-3.0967;.0983,-.6714,-3.5549;-.0563,.2654,-2.3219;2.037,.2359,2.8359;1.525,-.4687,2.372;2.7976,-.1992,3.2312;2.1209,2.1213,.8675;2.1875,1.5265,1.6486;2.024,3.0144,1.2081; 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:.402,.6638,-.6809;1.0073,1.307,-.2525;-.4148,.6538,-.1516;-2.6119,.0721,1.1796;.6455,-1.4717,1.2397;.8399,-1.0047,.4094;-2.7155,-1.0996,-1.8242;-1.9665,-.7983,-2.3908;-.3162,-1.3575,1.3093;-3.5213,-.8785,-2.2987;-1.9132,-.2916,.6287;-2.3413,-.6205,-.1979;-.5331,-.1097,-3.0967;.0983,-.6714,-3.5549;-.0563,.2654,-2.3219;2.037,.2359,2.8359;1.525,-.4687,2.372;2.7976,-.1992,3.2312;2.1209,2.1213,.8675;2.1875,1.5265,1.6486;2.024,3.0144,1.2081; 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/ CONF153 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 35 371.2765120740 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) -0.0164808882 0.000000 0.981730 0.000000 0.973364 1.568273 0.000000 3.591018 4.083542 2.633982 0.000000 2.882392 3.174754 2.752729 3.605203 0.000000 2.040687 2.410488 2.154003 3.697046 0.972257 0.000000 3.759664 4.703341 3.341378 3.225869 4.563079 4.199852 0.000000 3.266671 4.224753 3.087100 3.731187 4.522874 3.969868 0.986280 0.000000 2.926101 3.360151 2.487787 2.707584 0.970885 1.506924 3.954973 4.089861 0.000000 4.515349 5.428860 4.075342 3.718778 5.498575 5.135207 0.960964 1.559588 4.849756 0.000000 2.826296 3.444090 1.935916 0.961223 2.883172 2.852439 2.704308 3.062198 2.037107 3.391238 0.000000 3.067341 3.864220 2.310298 1.565378 3.422289 3.261419 1.736177 2.231790 2.629822 2.423308 0.987320 0.000000 2.703456 3.531217 3.044735 4.758294 4.695613 3.870310 2.713302 1.739891 4.584440 3.187059 3.977011 3.454540 0.000000 3.183525 3.955566 3.688080 5.505816 4.891688 4.046875 3.331101 2.373788 4.929848 3.837015 4.657625 4.150209 0.961353 0.000000 1.749720 2.549231 2.233725 4.339286 4.024326 3.142704 3.030255 2.187548 3.985862 3.649086 3.530540 3.243141 0.984075 1.556243 0.000000 3.901850 3.427237 3.887340 4.937924 2.720339 2.976607 6.788686 6.664560 3.225983 7.648635 4.555675 5.395133 6.474652 6.739799 5.566497 0.000000 3.444400 3.210839 3.375109 4.339145 1.749698 2.146693 5.998916 5.914649 2.304095 6.888274 3.858916 4.644940 5.854181 6.099594 5.007204 0.986921 0.000000 4.667729 4.196391 4.742359 5.791805 3.196315 3.527510 7.533945 7.393334 3.837997 8.424306 5.382585 6.192240 7.151452 7.318468 6.260727 0.961235 1.558937 0.000000 2.734311 1.776893 3.101896 5.166798 3.901864 3.409165 6.403844 5.987240 4.270336 7.131479 4.706627 5.344494 5.266472 5.607832 4.284439 2.726910 3.053966 3.380732 0.000000 3.059261 2.248400 3.282450 5.036837 3.396162 3.123857 6.557107 6.243177 3.834119 7.345485 4.600119 5.341297 5.709374 6.022663 4.731795 1.760031 2.223300 2.419611 0.984059 0.000000 3.424163 2.466197 3.656394 5.490888 4.693243 4.265384 6.970101 6.588851 4.959838 7.629107 5.173648 5.851978 5.901701 6.322976 4.934100 3.220251 3.706247 3.875412 0.960802 1.560416 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:.051,1.0178,-.0891;-.8091,1.4012,-.3668;.2287,.2695,-.6855;.9042,-2.0037,-1.832;-.9537,-1.3617,1.1902;-.6116,-.4521,1.1619;3.3639,-.7583,-.1572;3.1885,.1503,.1839;-.3853,-1.8062,.5407;4.185,-.7082,-.6541;.9097,-1.5144,-1.0046;1.856,-1.3687,-.7637;2.5599,1.7054,.6464;2.5926,1.9867,1.5651;1.6064,1.6439,.411;-3.415,-.7497,.2065;-2.5779,-1.1002,.5944;-4.0989,-.8935,.8665;-2.5366,1.6747,-.6804;-2.9886,.8496,-.3918;-2.9237,1.9209,-1.5245; 1.7751589 0.6701262 0.5585284 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= 4.70D-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 -535.319329645467 -535.319329645 1 5.336129190250e+02 -2.009060578558e+03 5.688682987019e+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. PT23.900S Mon Apr 24 14:21:16 2023 -19.13895 -19.13007 -19.12728 -19.12419 -19.12340 -19.12131 -19.11840 -1.03392 -1.02321 -1.02127 -1.01328 -1.01087 -1.00457 -0.99705 -0.56146 -0.54782 -0.54516 -0.53962 -0.53259 -0.52856 -0.52084 -0.44218 -0.42752 -0.41457 -0.40692 -0.38832 -0.38106 -0.36465 -0.33960 -0.32764 -0.32449 -0.32335 -0.32129 -0.31840 -0.31136 -0.00093 0.02400 0.03606 0.05148 0.05309 0.08065 0.09290 0.10334 0.12311 0.12585 0.13040 0.13413 0.14221 0.14600 0.16291 0.16472 0.17750 0.18755 0.19461 0.19854 0.20281 0.21292 0.21727 0.22412 0.23022 0.23562 0.24465 0.25309 0.26202 0.27049 0.27507 0.28476 0.28637 0.29624 0.30390 0.30623 0.32244 0.34523 0.35173 0.39968 0.41460 0.45540 0.49194 0.49634 0.49758 0.50399 0.51440 0.54282 0.55984 0.57693 0.58813 0.58947 0.60231 0.60773 0.62760 0.64620 0.90913 0.93064 0.95066 0.95243 0.95759 0.96251 0.96626 0.98053 0.99862 1.01103 1.01961 1.03699 1.04633 1.05342 1.05988 1.07199 1.08743 1.09628 1.10264 1.10638 1.13556 1.19847 1.23656 1.25361 1.25772 1.27265 1.29709 1.31154 1.31988 1.33342 1.34504 1.35415 1.37064 1.37358 1.38440 1.39477 1.40215 1.42434 1.43767 1.45347 1.49863 1.53204 1.55944 1.56965 1.59009 1.60602 1.62281 1.64116 1.66974 1.68779 1.74021 1.74977 1.78395 1.80895 1.82906 1.84668 2.00900 2.01779 2.02288 2.02434 2.02637 2.10849 2.18836 2.20362 2.29004 2.30134 2.30919 2.31610 2.35806 2.38488 2.45168 2.46143 2.46692 2.49096 2.51696 2.60595 2.62870 2.65708 2.68686 2.69053 2.71067 2.73020 2.74762 2.82248 3.06909 3.07772 3.08984 3.09578 3.10378 3.11884 3.12736 3.14400 3.14790 3.16168 3.16895 3.18268 3.20304 3.22955 3.29715 3.30396 3.31057 3.31283 3.31605 3.34124 3.38243 3.66444 3.67532 3.69290 3.70173 3.72068 3.72823 3.80187 3.88079 3.89430 3.89972 3.90389 3.90442 3.91736 3.94427 4.94789 4.96692 4.97652 4.97940 4.99882 5.01701 5.08831 5.36663 5.37377 5.38163 5.39664 5.40073 5.42930 5.46105 5.62142 5.63063 5.64038 5.64632 5.66293 5.66641 5.69491 49.85718 49.86471 49.87750 49.89114 49.89925 49.91796 49.93724 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 -0.829020 0.474508 0.363421 0.297301 -0.591577 0.298857 -0.676151 0.405166 0.326980 0.271671 -0.746228 0.420971 -0.669630 0.270251 0.407899 -0.678598 0.389329 0.271835 -0.681011 0.398911 0.275114 -0.00000 0.5122 -0.2687 -1.9054 1.9912 -36.4964 -49.7338 -39.7537 -1.9604 -1.9488 5.6085 5.4982 -7.7392 2.2410 -1.9604 -1.9488 5.6085 0.4835 -9.3440 -11.8530 0.0976 -3.9150 -2.3791 2.5659 8.9860 -10.2732 27.6682 -1213.7364 -541.6053 -171.6700 -20.6775 -113.4531 -8.4587 28.5917 23.2381 33.5239 -381.7996 -223.6718 -85.5146 -10.4227 20.9289 -10.7682 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF153 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3193296 RMSD=1.159e-09 Dipole=-0.6083095,0.4756255,0.1321883 Quadrupole=5.3283569,-4.5807638,-0.7475932,-1.7329705,1.5673271,4.1810137 PG=C01 [X(H14O7)] 0 0.4019943398 0.6637523717 -0.6809152662 0 1.0073448788 1.3070456265 -0.2525253262 0 -0.4148131135 0.6537735016 -0.1516109082 0 -2.6119386495 0.0721035763 1.1796134935 0 0.6454564013 -1.471675415 1.2397243629 0 0.8399290449 -1.0047210712 0.4094119937 0 -2.71548167 -1.099603842 -1.8241530237 0 -1.9665369966 -0.7983040506 -2.3907652435 0 -0.3161715572 -1.357455769 1.3093168204 0 -3.5213353787 -0.8785414283 -2.2986882653 0 -1.9131984786 -0.2915632063 0.6287421705 0 -2.341338169 -0.6205251734 -0.1978658976 0 -0.5331358435 -0.1096601462 -3.0967048132 0 0.0982806875 -0.6713883969 -3.554934556 0 -0.0562803232 0.2654368929 -2.3219051831 0 2.0370322554 0.2359409503 2.8359098624 0 1.5249529856 -0.4687425036 2.3720026079 0 2.7975511036 -0.1992236836 3.2311520369 0 2.1208560508 2.1212621759 0.8675157021 0 2.1874984958 1.5264597294 1.6486314185 0 2.0239758862 3.014438435 1.2080905216 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:.402,.6638,-.6809;1.0073,1.307,-.2525;-.4148,.6538,-.1516;-2.6119,.0721,1.1796;.6455,-1.4717,1.2397;.8399,-1.0047,.4094;-2.7155,-1.0996,-1.8242;-1.9665,-.7983,-2.3908;-.3162,-1.3575,1.3093;-3.5213,-.8785,-2.2987;-1.9132,-.2916,.6287;-2.3413,-.6205,-.1979;-.5331,-.1097,-3.0967;.0983,-.6714,-3.5549;-.0563,.2654,-2.3219;2.037,.2359,2.8359;1.525,-.4687,2.372;2.7976,-.1992,3.2312;2.1209,2.1213,.8675;2.1875,1.5265,1.6486;2.024,3.0144,1.2081; 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/ CONF153 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 35 371.2765120740 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) -0.0164808882 0.000000 0.981730 0.000000 0.973364 1.568273 0.000000 3.591018 4.083542 2.633982 0.000000 2.882392 3.174754 2.752729 3.605203 0.000000 2.040687 2.410488 2.154003 3.697046 0.972257 0.000000 3.759664 4.703341 3.341378 3.225869 4.563079 4.199852 0.000000 3.266671 4.224753 3.087100 3.731187 4.522874 3.969868 0.986280 0.000000 2.926101 3.360151 2.487787 2.707584 0.970885 1.506924 3.954973 4.089861 0.000000 4.515349 5.428860 4.075342 3.718778 5.498575 5.135207 0.960964 1.559588 4.849756 0.000000 2.826296 3.444090 1.935916 0.961223 2.883172 2.852439 2.704308 3.062198 2.037107 3.391238 0.000000 3.067341 3.864220 2.310298 1.565378 3.422289 3.261419 1.736177 2.231790 2.629822 2.423308 0.987320 0.000000 2.703456 3.531217 3.044735 4.758294 4.695613 3.870310 2.713302 1.739891 4.584440 3.187059 3.977011 3.454540 0.000000 3.183525 3.955566 3.688080 5.505816 4.891688 4.046875 3.331101 2.373788 4.929848 3.837015 4.657625 4.150209 0.961353 0.000000 1.749720 2.549231 2.233725 4.339286 4.024326 3.142704 3.030255 2.187548 3.985862 3.649086 3.530540 3.243141 0.984075 1.556243 0.000000 3.901850 3.427237 3.887340 4.937924 2.720339 2.976607 6.788686 6.664560 3.225983 7.648635 4.555675 5.395133 6.474652 6.739799 5.566497 0.000000 3.444400 3.210839 3.375109 4.339145 1.749698 2.146693 5.998916 5.914649 2.304095 6.888274 3.858916 4.644940 5.854181 6.099594 5.007204 0.986921 0.000000 4.667729 4.196391 4.742359 5.791805 3.196315 3.527510 7.533945 7.393334 3.837997 8.424306 5.382585 6.192240 7.151452 7.318468 6.260727 0.961235 1.558937 0.000000 2.734311 1.776893 3.101896 5.166798 3.901864 3.409165 6.403844 5.987240 4.270336 7.131479 4.706627 5.344494 5.266472 5.607832 4.284439 2.726910 3.053966 3.380732 0.000000 3.059261 2.248400 3.282450 5.036837 3.396162 3.123857 6.557107 6.243177 3.834119 7.345485 4.600119 5.341297 5.709374 6.022663 4.731795 1.760031 2.223300 2.419611 0.984059 0.000000 3.424163 2.466197 3.656394 5.490888 4.693243 4.265384 6.970101 6.588851 4.959838 7.629107 5.173648 5.851978 5.901701 6.322976 4.934100 3.220251 3.706247 3.875412 0.960802 1.560416 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:.051,1.0178,-.0891;-.8091,1.4012,-.3668;.2287,.2695,-.6855;.9042,-2.0037,-1.832;-.9537,-1.3617,1.1902;-.6116,-.4521,1.1619;3.3639,-.7583,-.1572;3.1885,.1503,.1839;-.3853,-1.8062,.5407;4.185,-.7082,-.6541;.9097,-1.5144,-1.0046;1.856,-1.3687,-.7637;2.5599,1.7054,.6464;2.5926,1.9867,1.5651;1.6064,1.6439,.411;-3.415,-.7497,.2065;-2.5779,-1.1002,.5944;-4.0989,-.8935,.8665;-2.5366,1.6747,-.6804;-2.9886,.8496,-.3918;-2.9237,1.9209,-1.5245; 1.7751589 0.6701262 0.5585284 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= 4.70D-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 -535.319329645467 -535.319329645 1 5.336129190250e+02 -2.009060578558e+03 5.688682987019e+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 7.5886 163.38 0.0243 0.000 35 36 0.68762 -535.040452877 2 Singlet-A 7.7775 159.41 0.0486 0.000 31 36 0.55507 31 37 0.17339 32 36 0.28553 34 36 0.17846 3 Singlet-A 7.7954 159.05 0.0464 0.000 31 36 -0.17313 34 36 0.59364 34 37 -0.28244 4 Singlet-A 7.8463 158.02 0.0235 0.000 31 36 0.25296 32 36 -0.38051 33 36 0.47381 5 Singlet-A 7.9316 156.32 0.0745 0.000 31 36 -0.15313 32 36 0.43834 32 37 -0.13097 33 36 0.39588 33 37 -0.27842 6 Singlet-A 7.9838 155.29 0.0504 0.000 30 36 0.65402 32 38 0.10498 34 37 0.13748 7 Singlet-A 8.1276 152.55 0.0868 0.000 29 36 0.63612 29 37 0.12920 29 38 -0.13034 31 38 -0.12874 31 39 -0.10007 8 Singlet-A 8.3841 147.88 0.0117 0.000 33 36 0.12052 34 36 0.16080 34 37 0.21524 35 37 0.60203 9 Singlet-A 8.4182 147.28 0.0108 0.000 30 36 -0.14314 34 36 0.26943 34 37 0.49524 34 40 -0.16277 35 37 -0.26567 10 Singlet-A 8.4998 145.87 0.0292 0.000 32 36 0.17016 32 37 0.20625 33 36 0.25714 33 37 0.48089 33 39 -0.15846 34 39 -0.11146 34 40 0.10127 35 37 -0.19397 11 Singlet-A 8.6597 143.17 0.0051 0.000 30 36 -0.14555 30 38 0.16136 32 36 -0.14610 32 37 0.18784 32 38 0.29391 32 40 -0.10877 33 37 -0.10803 33 38 -0.24899 35 38 0.39922 12 Singlet-A 8.6920 142.64 0.0042 0.000 28 36 0.11955 29 36 0.13154 31 36 -0.20016 31 37 0.48378 31 38 0.12712 31 39 0.22554 31 40 0.18025 32 38 0.13582 13 Singlet-A 8.7270 142.07 0.0090 0.000 30 37 -0.36027 32 37 0.48745 32 38 -0.10789 33 37 -0.20713 35 39 0.10797 14 Singlet-A 8.7386 141.88 0.0057 0.000 30 36 0.12506 30 38 -0.21933 31 37 0.17111 32 38 -0.16782 34 38 -0.15580 35 38 0.53402 15 Singlet-A 8.8796 139.63 0.0074 0.000 28 36 0.19362 29 36 0.11129 30 37 -0.36574 31 37 -0.13151 31 38 0.39173 32 37 -0.17827 32 38 0.13447 34 37 -0.11864 16 Singlet-A 8.9133 139.10 0.0036 0.000 29 36 0.11210 30 37 0.37635 31 37 -0.18651 31 38 0.39673 32 37 0.18542 32 39 0.11205 33 37 -0.15604 34 37 0.10351 17 Singlet-A 8.9664 138.28 0.0122 0.000 28 36 0.23460 30 38 0.12232 31 38 -0.12342 32 38 -0.20347 33 37 -0.17553 33 38 0.18395 33 39 -0.10950 34 38 0.37722 34 39 -0.21637 34 40 0.19913 35 40 0.12334 18 Singlet-A 9.0325 137.26 0.0098 0.000 28 36 0.48982 30 37 0.11215 32 37 0.11126 32 38 0.11427 33 39 -0.15268 33 40 0.12024 34 37 -0.13377 34 38 -0.28600 19 Singlet-A 9.0387 137.17 0.0089 0.000 28 36 0.28434 32 38 -0.19840 32 39 0.12316 32 40 -0.10654 33 37 0.10255 33 38 -0.17714 33 39 0.25455 33 40 -0.26860 34 37 0.15742 34 38 0.10725 35 39 0.24147 35 40 -0.20682 20 Singlet-A 9.0570 136.89 0.0013 0.000 30 38 0.41431 32 38 -0.20836 33 37 0.13535 33 38 0.19303 34 39 0.25436 34 40 -0.31223 35 40 0.10813 PT1261.100S Mon Apr 24 14:23:54 2023 -19.13895 -19.13007 -19.12728 -19.12419 -19.12340 -19.12131 -19.11840 -1.03392 -1.02321 -1.02127 -1.01328 -1.01087 -1.00457 -0.99705 -0.56146 -0.54782 -0.54516 -0.53962 -0.53259 -0.52856 -0.52084 -0.44218 -0.42752 -0.41457 -0.40692 -0.38832 -0.38106 -0.36465 -0.33960 -0.32764 -0.32449 -0.32335 -0.32129 -0.31840 -0.31136 -0.00093 0.02400 0.03606 0.05148 0.05309 0.08065 0.09290 0.10334 0.12311 0.12585 0.13040 0.13413 0.14221 0.14600 0.16291 0.16472 0.17750 0.18755 0.19461 0.19854 0.20281 0.21292 0.21727 0.22412 0.23022 0.23562 0.24465 0.25309 0.26202 0.27049 0.27507 0.28476 0.28637 0.29624 0.30390 0.30623 0.32244 0.34523 0.35173 0.39968 0.41460 0.45540 0.49194 0.49634 0.49758 0.50399 0.51440 0.54282 0.55984 0.57693 0.58813 0.58947 0.60231 0.60773 0.62760 0.64620 0.90913 0.93064 0.95066 0.95243 0.95759 0.96251 0.96626 0.98053 0.99862 1.01103 1.01961 1.03699 1.04633 1.05342 1.05988 1.07199 1.08743 1.09628 1.10264 1.10638 1.13556 1.19847 1.23656 1.25361 1.25772 1.27265 1.29709 1.31154 1.31988 1.33342 1.34504 1.35415 1.37064 1.37358 1.38440 1.39477 1.40215 1.42434 1.43767 1.45347 1.49863 1.53204 1.55944 1.56965 1.59009 1.60602 1.62281 1.64116 1.66974 1.68779 1.74021 1.74977 1.78395 1.80895 1.82906 1.84668 2.00900 2.01779 2.02288 2.02434 2.02637 2.10849 2.18836 2.20362 2.29004 2.30134 2.30919 2.31610 2.35806 2.38488 2.45168 2.46143 2.46692 2.49096 2.51696 2.60595 2.62870 2.65708 2.68686 2.69053 2.71067 2.73020 2.74762 2.82248 3.06909 3.07772 3.08984 3.09578 3.10378 3.11884 3.12736 3.14400 3.14790 3.16168 3.16895 3.18268 3.20304 3.22955 3.29715 3.30396 3.31057 3.31283 3.31605 3.34124 3.38243 3.66444 3.67532 3.69290 3.70173 3.72068 3.72823 3.80187 3.88079 3.89430 3.89972 3.90389 3.90442 3.91736 3.94427 4.94789 4.96692 4.97652 4.97940 4.99882 5.01701 5.08831 5.36663 5.37377 5.38163 5.39664 5.40073 5.42930 5.46105 5.62142 5.63063 5.64038 5.64632 5.66293 5.66641 5.69491 49.85718 49.86471 49.87750 49.89114 49.89925 49.91796 49.93724 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 -0.829020 0.474508 0.363421 0.297301 -0.591577 0.298857 -0.676151 0.405166 0.326980 0.271671 -0.746228 0.420971 -0.669630 0.270251 0.407899 -0.678598 0.389329 0.271835 -0.681011 0.398911 0.275114 -0.00000 0.5122 -0.2687 -1.9054 1.9912 -36.4964 -49.7338 -39.7537 -1.9604 -1.9488 5.6085 5.4982 -7.7392 2.2410 -1.9604 -1.9488 5.6085 0.4835 -9.3440 -11.8530 0.0976 -3.9150 -2.3791 2.5659 8.9860 -10.2732 27.6682 -1213.7364 -541.6053 -171.6700 -20.6775 -113.4531 -8.4587 28.5917 23.2381 33.5239 -381.7996 -223.6718 -85.5146 -10.4227 20.9289 -10.7682 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF153gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3193296 RMSD=1.159e-09 PG=C01 [X(H14O7)] 0 0.4019943398 0.6637523717 -0.6809152662 0 1.0073448788 1.3070456265 -0.2525253262 0 -0.4148131135 0.6537735016 -0.1516109082 0 -2.6119386495 0.0721035763 1.1796134935 0 0.6454564013 -1.471675415 1.2397243629 0 0.8399290449 -1.0047210712 0.4094119937 0 -2.71548167 -1.099603842 -1.8241530237 0 -1.9665369966 -0.7983040506 -2.3907652435 0 -0.3161715572 -1.357455769 1.3093168204 0 -3.5213353787 -0.8785414283 -2.2986882653 0 -1.9131984786 -0.2915632063 0.6287421705 0 -2.341338169 -0.6205251734 -0.1978658976 0 -0.5331358435 -0.1096601462 -3.0967048132 0 0.0982806875 -0.6713883969 -3.554934556 0 -0.0562803232 0.2654368929 -2.3219051831 0 2.0370322554 0.2359409503 2.8359098624 0 1.5249529856 -0.4687425036 2.3720026079 0 2.7975511036 -0.1992236836 3.2311520369 0 2.1208560508 2.1212621759 0.8675157021 0 2.1874984958 1.5264597294 1.6486314185 0 2.0239758862 3.014438435 1.2080905216 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:.402,.6638,-.6809;1.0073,1.307,-.2525;-.4148,.6538,-.1516;-2.6119,.0721,1.1796;.6455,-1.4717,1.2397;.8399,-1.0047,.4094;-2.7155,-1.0996,-1.8242;-1.9665,-.7983,-2.3908;-.3162,-1.3575,1.3093;-3.5213,-.8785,-2.2987;-1.9132,-.2916,.6287;-2.3413,-.6205,-.1979;-.5331,-.1097,-3.0967;.0983,-.6714,-3.5549;-.0563,.2654,-2.3219;2.037,.2359,2.8359;1.525,-.4687,2.372;2.7976,-.1992,3.2312;2.1209,2.1213,.8675;2.1875,1.5265,1.6486;2.024,3.0144,1.2081; 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/ CONF153 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 35 371.2765120740 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) -0.0164808882 0.000000 0.981730 0.000000 0.973364 1.568273 0.000000 3.591018 4.083542 2.633982 0.000000 2.882392 3.174754 2.752729 3.605203 0.000000 2.040687 2.410488 2.154003 3.697046 0.972257 0.000000 3.759664 4.703341 3.341378 3.225869 4.563079 4.199852 0.000000 3.266671 4.224753 3.087100 3.731187 4.522874 3.969868 0.986280 0.000000 2.926101 3.360151 2.487787 2.707584 0.970885 1.506924 3.954973 4.089861 0.000000 4.515349 5.428860 4.075342 3.718778 5.498575 5.135207 0.960964 1.559588 4.849756 0.000000 2.826296 3.444090 1.935916 0.961223 2.883172 2.852439 2.704308 3.062198 2.037107 3.391238 0.000000 3.067341 3.864220 2.310298 1.565378 3.422289 3.261419 1.736177 2.231790 2.629822 2.423308 0.987320 0.000000 2.703456 3.531217 3.044735 4.758294 4.695613 3.870310 2.713302 1.739891 4.584440 3.187059 3.977011 3.454540 0.000000 3.183525 3.955566 3.688080 5.505816 4.891688 4.046875 3.331101 2.373788 4.929848 3.837015 4.657625 4.150209 0.961353 0.000000 1.749720 2.549231 2.233725 4.339286 4.024326 3.142704 3.030255 2.187548 3.985862 3.649086 3.530540 3.243141 0.984075 1.556243 0.000000 3.901850 3.427237 3.887340 4.937924 2.720339 2.976607 6.788686 6.664560 3.225983 7.648635 4.555675 5.395133 6.474652 6.739799 5.566497 0.000000 3.444400 3.210839 3.375109 4.339145 1.749698 2.146693 5.998916 5.914649 2.304095 6.888274 3.858916 4.644940 5.854181 6.099594 5.007204 0.986921 0.000000 4.667729 4.196391 4.742359 5.791805 3.196315 3.527510 7.533945 7.393334 3.837997 8.424306 5.382585 6.192240 7.151452 7.318468 6.260727 0.961235 1.558937 0.000000 2.734311 1.776893 3.101896 5.166798 3.901864 3.409165 6.403844 5.987240 4.270336 7.131479 4.706627 5.344494 5.266472 5.607832 4.284439 2.726910 3.053966 3.380732 0.000000 3.059261 2.248400 3.282450 5.036837 3.396162 3.123857 6.557107 6.243177 3.834119 7.345485 4.600119 5.341297 5.709374 6.022663 4.731795 1.760031 2.223300 2.419611 0.984059 0.000000 3.424163 2.466197 3.656394 5.490888 4.693243 4.265384 6.970101 6.588851 4.959838 7.629107 5.173648 5.851978 5.901701 6.322976 4.934100 3.220251 3.706247 3.875412 0.960802 1.560416 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:.051,1.0178,-.0891;-.8091,1.4012,-.3668;.2287,.2695,-.6855;.9042,-2.0037,-1.832;-.9537,-1.3617,1.1902;-.6116,-.4521,1.1619;3.3639,-.7583,-.1572;3.1885,.1503,.1839;-.3853,-1.8062,.5407;4.185,-.7082,-.6541;.9097,-1.5144,-1.0046;1.856,-1.3687,-.7637;2.5599,1.7054,.6464;2.5926,1.9867,1.5651;1.6064,1.6439,.411;-3.415,-.7497,.2065;-2.5779,-1.1002,.5944;-4.0989,-.8935,.8665;-2.5366,1.6747,-.6804;-2.9886,.8496,-.3918;-2.9237,1.9209,-1.5245; 1.7751589 0.6701262 0.5585284 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= 3.29D-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 -535.325003486550 -535.340890655269 -0.015887168719 -535.340989804205 -0.000099148936 -535.341041281502 -0.000051477298 -535.341054625639 -0.000013344137 -535.341054750493 -0.000000124854 -535.341054779709 -0.000000029215 -535.341054782620 -0.000000002911 -535.341054782655 -0.000000000035 -535.341054783 9 5.335519196068e+02 -2.009122477928e+03 5.689694723525e+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. PT452.700S Mon Apr 24 14:24:54 2023 -19.13729 -19.12925 -19.12689 -19.12335 -19.12255 -19.11988 -19.11824 -1.03165 -1.02112 -1.01922 -1.01111 -1.00896 -1.00248 -0.99493 -0.55906 -0.54561 -0.54302 -0.53745 -0.53045 -0.52643 -0.51929 -0.44136 -0.42711 -0.41432 -0.40641 -0.38803 -0.38113 -0.36471 -0.33871 -0.32737 -0.32418 -0.32313 -0.32111 -0.31805 -0.31142 -0.00170 0.02316 0.03501 0.05035 0.05196 0.07997 0.09236 0.10317 0.12261 0.12521 0.12981 0.13373 0.14087 0.14529 0.16153 0.16354 0.17556 0.18544 0.19270 0.19659 0.20041 0.21081 0.21509 0.22149 0.22689 0.23210 0.24165 0.25162 0.25790 0.26757 0.27185 0.28164 0.28392 0.28891 0.29610 0.29875 0.31607 0.32973 0.34464 0.38835 0.39267 0.43837 0.46682 0.47536 0.47908 0.48421 0.48876 0.50493 0.51519 0.52490 0.54154 0.54445 0.55503 0.56783 0.58058 0.59289 0.59432 0.62290 0.64405 0.66971 0.68303 0.69183 0.70176 0.70222 0.72842 0.73962 0.74830 0.76614 0.77333 0.79125 0.80428 0.81192 0.81671 0.82351 0.82881 0.83212 0.84363 0.85861 0.86153 0.88272 0.88469 0.89606 0.90279 0.92221 0.93128 0.94052 0.94986 0.95485 0.96133 0.97336 0.99115 1.01124 1.01744 1.02431 1.03932 1.04522 1.05484 1.06316 1.07142 1.08916 1.10122 1.10460 1.11048 1.12600 1.13175 1.14159 1.14750 1.15481 1.15966 1.16945 1.18399 1.19557 1.20722 1.21336 1.22898 1.25858 1.26745 1.26953 1.27977 1.30798 1.31197 1.32248 1.33475 1.35305 1.36038 1.38380 1.39265 1.41650 1.43228 1.46228 1.47286 1.50233 1.50959 1.52022 1.54816 1.55154 1.56200 1.57136 1.59227 1.61780 1.64286 1.65012 1.66225 1.69555 1.72191 1.75398 1.76648 1.80365 1.83860 1.86520 1.87438 1.94416 1.95589 1.98557 2.09622 2.14638 2.16701 2.17403 2.21167 2.23688 2.26509 2.66105 2.68845 2.69988 2.70863 2.71603 2.72478 2.74075 2.78201 2.78524 2.84540 2.85293 2.87900 2.93208 2.99661 3.07738 3.10899 3.12175 3.14106 3.15744 3.17220 3.18629 3.21915 3.22391 3.23615 3.27680 3.30121 3.30496 3.31730 3.33538 3.34433 3.36222 3.37936 3.39612 3.40006 3.41088 3.43053 3.43283 3.44816 3.46559 3.46887 3.48281 3.49765 3.50235 3.51029 3.52645 3.53133 3.53467 3.59529 3.65409 3.75879 3.77185 3.79494 3.79801 3.82026 3.88912 3.94091 3.98908 3.99570 4.00929 4.02548 4.03912 4.05948 4.10091 4.12825 4.15196 4.15378 4.17784 4.20355 4.24605 4.25918 4.32022 4.32608 4.33197 4.34206 4.35602 4.37358 4.42540 4.62719 4.63009 4.63419 4.63744 4.64282 4.66882 4.74202 4.80999 4.81906 4.82857 4.83871 4.85296 4.86177 4.87982 5.04184 5.05514 5.08037 5.09054 5.10319 5.11321 5.12343 5.12949 5.15606 5.15934 5.17373 5.19111 5.21133 5.23834 5.24702 5.25100 5.25994 5.27377 5.28617 5.29096 5.31901 5.33558 5.35595 5.37237 5.38576 5.38694 5.39380 5.42494 5.42972 5.45235 5.45760 5.46794 5.47304 5.47963 5.49152 5.52898 5.54320 5.55731 5.57081 5.58605 5.59214 5.60196 5.61322 5.62627 5.63464 5.66334 5.68783 5.71941 5.74038 5.75099 5.76911 5.78380 5.78752 5.81976 5.84130 5.89299 6.91783 6.92864 6.97119 6.98110 6.98793 6.99625 6.99897 7.00831 7.02998 7.04696 7.06190 7.07226 7.08330 7.12125 14.34672 14.35639 14.35713 14.36004 14.36253 14.37212 14.39114 14.39880 14.39967 14.41122 14.41535 14.41996 14.42490 14.43502 14.44441 14.44933 14.46133 14.46770 14.47651 14.49364 14.54222 14.65371 14.66082 14.66331 14.66382 14.66803 14.67779 14.72841 15.05234 15.06325 15.06417 15.06549 15.06890 15.08734 15.11352 49.99365 49.99885 50.00121 50.00980 50.01088 50.03423 50.04773 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 -0.777824 0.446289 0.349164 0.244351 -0.626558 0.312851 -0.680442 0.456027 0.301891 0.228764 -0.681331 0.449685 -0.687184 0.230779 0.446803 -0.698972 0.453875 0.233868 -0.680116 0.447979 0.230098 -0.00000 0.5083 -0.2664 -1.7860 1.8759 -36.4081 -49.0043 -39.7372 -1.8753 -1.8003 5.3865 5.3084 -7.2877 1.9793 -1.8753 -1.8003 5.3865 1.0198 -8.6295 -11.2658 0.2778 -3.8376 -2.4373 2.2060 8.3935 -9.8576 26.6052 -1214.4424 -537.4511 -170.5790 -18.0465 -109.5279 -9.2804 26.9360 22.6339 32.2661 -376.5098 -224.6710 -85.3415 -9.8610 20.5707 -10.0271 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF153 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3410548 RMSD=7.093e-09 Dipole=-0.5803763,0.4398774,0.119864 Quadrupole=5.0674789,-4.422249,-0.6452299,-1.5565657,1.4897693,3.9818013 PG=C01 [X(H14O7)] 0 0.4019943398 0.6637523717 -0.6809152662 0 1.0073448788 1.3070456265 -0.2525253262 0 -0.4148131135 0.6537735016 -0.1516109082 0 -2.6119386495 0.0721035763 1.1796134935 0 0.6454564013 -1.471675415 1.2397243629 0 0.8399290449 -1.0047210712 0.4094119937 0 -2.71548167 -1.099603842 -1.8241530237 0 -1.9665369966 -0.7983040506 -2.3907652435 0 -0.3161715572 -1.357455769 1.3093168204 0 -3.5213353787 -0.8785414283 -2.2986882653 0 -1.9131984786 -0.2915632063 0.6287421705 0 -2.341338169 -0.6205251734 -0.1978658976 0 -0.5331358435 -0.1096601462 -3.0967048132 0 0.0982806875 -0.6713883969 -3.554934556 0 -0.0562803232 0.2654368929 -2.3219051831 0 2.0370322554 0.2359409503 2.8359098624 0 1.5249529856 -0.4687425036 2.3720026079 0 2.7975511036 -0.1992236836 3.2311520369 0 2.1208560508 2.1212621759 0.8675157021 0 2.1874984958 1.5264597294 1.6486314185 0 2.0239758862 3.014438435 1.2080905216