Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF62 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:-1.5595,1.5112,.2567;-1.2138,1.2812,1.1517;-1.8307,.6646,-.1209;1.19,-.2973,-3.0052;.4212,2.1766,-1.2947;.1352,2.892,-1.8644;-1.4299,-1.2295,-.9329;-.6568,-.9775,-1.4746;-.3329,2.0087,-.6571;-1.972,-1.8049,-1.4739;.8389,-.233,-2.1158;.7165,.7394,-1.9064;2.3107,-.9922,.1855;2.472,-.1338,.5834;1.918,-.7928,-.6803;.0098,-1.8092,1.5469;-.5842,-1.8164,.7831;.8946,-1.6813,1.1556;-.5071,.6037,2.5513;-1.0877,.5226,3.309;-.2956,-.3214,2.2706; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071391/Gau-25576.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071391/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF62/ #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/ CONF62 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 8 11 11 13 13 13 16 16 16 19 19 2 3 9 19 11 6 9 12 8 10 11 12 15 14 15 18 17 18 21 20 21 0.9866 0.9658 1.6085 1.7081 0.9583 0.9582 1.0017 1.5896 0.9771 0.9579 1.7895 1.0022 1.8811 0.9598 0.9714 1.8496 0.9677 0.9759 1.6824 0.958 0.9896 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 4 4 4 8 8 12 14 14 15 17 17 18 13 2 2 20 1 1 1 5 5 5 7 11 11 11 11 11 11 13 13 13 16 16 16 18 19 19 19 3 9 9 9 12 12 10 8 12 15 12 15 15 15 18 18 18 21 21 16 20 21 21 104.3994 108.6815 105.2595 106.1916 120.1083 103.4853 106.8343 127.6448 107.6855 118.5604 103.1029 94.7162 101.5022 104.7031 104.1479 103.5534 103.9429 103.5708 102.7797 162.4163 115.5219 103.1027 105.947 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 A34 A35 1 7 1 5 11 16 1 7 1 5 11 16 2 8 9 12 15 21 2 8 9 12 15 21 19 11 5 11 13 19 19 11 5 11 13 19 13 1 8 3 2 3 13 1 8 3 2 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.5401 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 167.1155 171.0153 170.7798 166.7425 171.3795 186.3732 172.7373 178.9896 186.955 178.9334 182.842 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 2 3 3 3 3 9 9 6 6 6 9 9 9 10 10 10 4 4 8 8 12 12 14 15 17 21 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 11 11 11 13 13 16 16 16 16 16 16 5 5 5 5 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 18 18 18 18 19 19 19 19 6 12 6 12 20 21 20 21 4 8 15 4 8 15 4 12 15 14 18 14 18 14 18 16 16 13 13 2 20 2 20 -142.7953 91.6373 107.1084 -18.4589 -89.7111 23.8003 161.396 -85.0926 34.1855 -103.8289 160.3247 151.2178 13.2034 -82.6429 4.5652 129.2827 -128.6961 110.0727 -143.9699 -111.3807 -5.4233 -7.8205 98.1369 63.7163 -45.5533 54.3323 -53.3792 -18.8392 101.7858 88.0705 -151.3044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 391.3582318960 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= 4.11D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 42 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00061 0.00179 0.00204 0.00363 0.00549 0.00619 0.00743 0.00977 0.01149 0.01549 0.01628 0.01698 0.02012 0.02328 0.02568 0.02899 0.03351 0.03554 0.04074 0.04452 0.04883 0.05168 0.05636 0.05751 0.06567 0.06809 0.07219 0.07423 0.07999 0.08509 0.08869 0.09411 0.09885 0.10474 0.11042 0.11998 0.13435 0.14634 0.16825 0.18336 0.29736 0.42766 0.46851 0.48559 0.49812 0.51811 0.52719 0.53146 0.54343 0.54369 0.55530 0.55698 0.55880 0.55938 0.60550 0.62935 -1.31764783e-09 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 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 1.85594 1.83467 3.12769 3.37050 1.81732 1.81548 1.88674 3.12482 1.85209 1.81731 3.43679 1.88372 3.54792 1.81892 1.84220 3.52005 1.83436 1.84709 3.26952 1.81567 1.86771 1.82657 1.98565 1.84790 1.86740 2.23599 1.82768 1.86758 2.21042 1.87888 2.07763 1.81618 1.64618 1.77666 1.83742 1.94918 1.83792 1.80883 1.85032 1.86372 2.85952 2.20215 1.76720 1.86359 2.91526 2.86552 2.95018 2.91926 2.95664 2.92405 3.27342 2.98157 3.13532 3.31862 3.06853 3.21821 -2.16247 1.73923 2.15802 -0.22346 -1.62391 0.42962 2.73779 -1.49187 0.45951 -1.95327 2.67121 2.64224 0.22945 -1.42925 -0.03578 2.15019 -2.35059 1.75181 -2.51663 -2.15403 -0.13928 -0.32995 1.68479 1.44235 -0.54297 0.75953 -1.18996 -0.39469 1.90876 1.49063 -2.48910 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00007 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00000 -0.00002 -0.00001 -0.00007 0.00000 -0.00002 0.00017 0.00001 0.00003 -0.00005 -0.00002 0.00003 0.00011 0.00005 0.00010 0.00002 0.00002 -0.00005 -0.00001 -0.00004 -0.00001 0.00019 -0.00002 -0.00001 -0.00002 0.00000 -0.00010 -0.00014 0.00002 -0.00013 -0.00011 -0.00012 -0.00010 -0.00022 -0.00012 -0.00021 -0.00011 0.00005 0.00012 0.00011 0.00005 0.00011 0.00010 -0.00006 -0.00009 0.00008 -0.00019 -0.00013 -0.00032 -0.00026 -0.00031 -0.00024 0.00042 0.00043 -0.00002 -0.00008 0.00007 0.00021 0.00009 0.00023 0.00000 -0.00000 -0.00003 -0.00006 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00003 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00002 -0.00002 -0.00000 -0.00009 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00001 -0.00007 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00012 -0.00001 -0.00011 -0.00000 -0.00007 -0.00001 -0.00005 0.00001 0.00007 0.00008 0.00006 -0.00002 -0.00001 -0.00003 -0.00004 -0.00004 -0.00007 0.00006 -0.00001 0.00006 -0.00000 0.00008 0.00001 -0.00003 -0.00001 0.00006 0.00004 -0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00005 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00006 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00011 0.00002 0.00000 -0.00003 -0.00001 -0.00007 0.00001 0.00001 0.00014 0.00002 -0.00004 -0.00006 -0.00001 0.00004 0.00013 0.00005 0.00008 0.00005 0.00004 -0.00005 -0.00002 -0.00001 -0.00003 0.00021 -0.00004 -0.00003 -0.00003 0.00001 -0.00012 -0.00016 0.00003 -0.00025 -0.00012 -0.00022 -0.00010 -0.00029 -0.00013 -0.00026 -0.00010 0.00012 0.00020 0.00017 0.00002 0.00010 0.00007 -0.00011 -0.00013 0.00001 -0.00013 -0.00014 -0.00026 -0.00026 -0.00023 -0.00024 0.00039 0.00042 0.00004 -0.00004 0.00006 0.00021 0.00009 0.00025 1.85594 1.83468 3.12764 3.37052 1.81732 1.81548 1.88675 3.12480 1.85209 1.81731 3.43680 1.88372 3.54786 1.81892 1.84221 3.52003 1.83436 1.84710 3.26952 1.81566 1.86770 1.82657 1.98563 1.84787 1.86741 2.23588 1.82771 1.86758 2.21039 1.87887 2.07756 1.81619 1.64619 1.77680 1.83744 1.94914 1.83786 1.80882 1.85036 1.86384 2.85958 2.20224 1.76724 1.86363 2.91522 2.86550 2.95016 2.91923 2.95685 2.92401 3.27339 2.98153 3.13532 3.31851 3.06836 3.21824 -2.16272 1.73911 2.15779 -0.22356 -1.62421 0.42948 2.73753 -1.49197 0.45963 -1.95307 2.67138 2.64226 0.22955 -1.42919 -0.03588 2.15005 -2.35058 1.75168 -2.51677 -2.15428 -0.13954 -0.33018 1.68456 1.44274 -0.54255 0.75957 -1.19000 -0.39463 1.90897 1.49073 -2.48886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000002 0.001107 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.895806e-09 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 8 11 11 13 13 13 16 16 16 19 19 2 3 9 19 11 6 9 12 8 10 11 12 15 14 15 18 17 18 21 20 21 0.9821 0.9709 1.6551 1.7836 0.9617 0.9607 0.9984 1.6536 0.9801 0.9617 1.8187 0.9968 1.8775 0.9625 0.9749 1.8627 0.9707 0.9774 1.7302 0.9608 0.9883 -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 4 4 4 8 8 12 14 14 15 17 17 18 13 2 2 20 1 1 1 5 5 5 7 11 11 11 11 11 11 13 13 13 16 16 16 18 19 19 19 3 9 9 9 12 12 10 8 12 15 12 15 15 15 18 18 18 21 21 16 20 21 21 104.6546 113.7692 105.8767 106.9943 128.113 104.7186 107.0045 126.6479 107.6521 119.0397 104.0596 94.3193 101.7951 105.2766 111.68 105.3048 103.6382 106.0154 106.7831 163.8385 126.1741 101.2529 106.7761 -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 A33 A34 1 7 1 5 11 16 1 7 1 5 11 2 8 9 12 15 21 2 8 9 12 15 19 11 5 11 13 19 19 11 5 11 13 13 1 8 3 2 3 13 1 8 3 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.0323 -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 = 0.0 164.1823 169.0328 167.2613 169.4033 167.5359 187.553 170.8311 179.6406 190.1432 175.8136 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 9 9 6 6 6 9 9 9 10 10 10 4 4 8 8 12 12 14 15 17 21 17 17 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 11 11 11 13 13 16 16 16 16 16 5 5 5 5 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 18 18 18 18 19 19 19 6 12 6 12 20 21 20 21 4 8 15 4 8 15 4 12 15 14 18 14 18 14 18 16 16 13 13 2 20 2 -123.9005 99.6505 123.6454 -12.8036 -93.0434 24.6152 156.8635 -85.4779 26.3281 -111.9142 153.049 151.3889 13.1467 -81.8901 -2.05 123.1966 -134.6791 100.3715 -144.1921 -123.4166 -7.9802 -18.9049 96.5315 82.6406 -31.1099 43.5179 -68.1798 -22.6142 109.3638 85.4069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0180022609 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:-1.5595,1.5112,.2567;-1.2138,1.2812,1.1517;-1.8307,.6646,-.1209;1.19,-.2973,-3.0052;.4212,2.1766,-1.2947;.1352,2.892,-1.8644;-1.4299,-1.2295,-.9329;-.6568,-.9774,-1.4746;-.3329,2.0087,-.6571;-1.972,-1.8049,-1.4739;.8389,-.233,-2.1158;.7165,.7394,-1.9064;2.3107,-.9922,.1855;2.472,-.1338,.5834;1.918,-.7928,-.6803;.0098,-1.8092,1.5469;-.5842,-1.8164,.7831;.8946,-1.6813,1.1556;-.5071,.6037,2.5513;-1.0877,.5226,3.309;-.2956,-.3214,2.2706; 0.000000 0.986601 0.000000 0.965777 1.542728 0.000000 4.633553 5.054621 4.285908 0.000000 2.602460 3.075685 2.955530 3.104369 0.000000 3.045913 3.675754 3.444675 3.547603 0.958179 0.000000 2.990515 3.270419 2.099473 3.467983 3.893480 4.505974 0.000000 3.163152 3.508433 2.430467 2.493134 3.338074 3.968850 0.977065 0.000000 1.608457 2.139418 2.082678 3.626310 1.001681 1.567401 3.430076 3.112936 0.000000 3.763185 4.122188 2.819465 3.823033 4.648905 5.162726 0.957935 1.553839 4.230545 0.000000 3.797747 4.145187 3.451398 0.958335 2.579694 3.213054 2.745840 1.789531 2.919914 3.283905 0.000000 3.233345 3.656680 3.111562 1.583134 1.589635 2.230064 3.071021 2.240522 2.067109 3.726728 1.002182 0.000000 4.609848 4.303993 4.471083 3.452470 3.975265 4.901219 3.911462 3.400368 4.087106 4.664311 2.835273 3.149011 0.000000 4.366389 3.988770 4.432431 3.814161 3.615327 4.539515 4.327141 3.838769 3.741186 5.174319 3.156284 3.169082 0.959759 0.000000 4.275407 4.179216 4.060752 2.486053 3.381612 4.261224 3.385649 2.700804 3.593822 4.097035 1.881059 2.300995 0.971446 1.529094 0.000000 3.892599 3.347231 3.505557 4.939664 4.912305 5.809808 2.925492 3.204054 4.421739 3.612892 4.072760 4.349738 2.795558 3.130111 3.103980 0.000000 3.507261 3.182321 2.919987 4.450391 4.612151 5.449329 2.001061 2.409608 4.094951 2.649525 3.596621 3.931536 3.068699 3.494429 3.074071 0.967676 0.000000 4.125843 3.636192 3.815777 4.394823 4.594709 5.532784 3.157424 3.133721 4.290558 3.891894 3.578062 3.907324 1.849648 2.282576 2.281904 0.975918 1.530985 0.000000 2.682657 1.708110 2.982691 5.879316 4.257660 5.014721 4.043769 4.327889 3.506957 4.914244 4.928841 4.624576 4.010461 3.645725 4.274863 2.664171 2.998213 3.022228 0.000000 3.242903 2.290273 3.512275 6.762257 5.119192 5.820055 4.602217 5.031738 4.302119 5.392130 5.806061 5.522846 4.857937 4.531080 5.165117 3.121905 3.479123 3.663819 0.957961 0.000000 3.001917 2.159490 3.007940 5.480951 4.411917 5.254460 3.517572 3.819303 3.741968 4.362543 4.531542 4.426801 3.404469 3.246751 3.718846 1.682352 2.128544 2.123460 0.989621 1.554983 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:.1212,2.1539,.3315;.9458,1.8769,-.1339;.0896,1.594,1.1178;-2.9458,-1.3192,.3005;-1.9512,1.3173,-1.002;-2.6361,1.9855,-.9517;-.17,-.2517,2.0842;-.9174,-.5764,1.5451;-1.1449,1.7096,-.5556;-.3771,-.4554,2.997;-2.0649,-.9497,.2237;-2.1421,-.0773,-.2634;-.0198,-2.141,-1.3374;.0509,-1.504,-2.0519;-.7979,-1.8569,-.8299;1.9926,-1.2588,.3909;1.4161,-1.0072,1.1262;1.3983,-1.7299,-.2233;2.2968,1.0923,-.8246;3.15,1.4658,-.6007;2.2739,.1959,-.4059; 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0.000000 0.982122 0.000000 0.970866 1.545834 0.000000 4.678180 5.206750 4.298491 0.000000 2.642114 3.183187 2.995167 3.188262 0.000000 3.125366 3.754953 3.583176 3.756556 0.960712 0.000000 2.900055 3.264913 1.980319 3.493276 3.889707 4.621763 0.000000 3.139208 3.591851 2.373755 2.514025 3.377668 4.130484 0.980085 0.000000 1.655103 2.239255 2.135680 3.697079 0.998421 1.574965 3.417107 3.147893 0.000000 3.630019 4.064608 2.671171 3.883873 4.642131 5.290028 0.961680 1.560985 4.199854 0.000000 3.819803 4.284730 3.442266 0.961684 2.625995 3.362850 2.767028 1.818670 2.962610 3.335528 0.000000 3.304080 3.840082 3.156189 1.581097 1.653583 2.370303 3.093805 2.276407 2.137782 3.755405 0.996821 0.000000 4.571886 4.399342 4.366514 3.456939 3.987324 4.915155 3.874791 3.399019 4.088047 4.672937 2.839683 3.179130 0.000000 4.540779 4.299466 4.541099 3.859170 3.744842 4.623203 4.446743 3.978487 3.901857 5.317955 3.235110 3.299587 0.962533 0.000000 4.225179 4.264679 3.959811 2.490507 3.363543 4.273762 3.368348 2.710498 3.568291 4.131849 1.877476 2.298628 0.974852 1.539892 0.000000 3.776822 3.315426 3.339362 4.984108 4.902034 5.819964 2.901460 3.229878 4.394744 3.609697 4.120006 4.411178 2.814722 3.283160 3.142722 0.000000 3.389466 3.154698 2.748781 4.484120 4.602206 5.490973 1.974137 2.426242 4.070507 2.641298 3.634542 3.980705 3.069525 3.645087 3.098318 0.970700 0.000000 4.010256 3.623923 3.647601 4.435583 4.572009 5.524761 3.129761 3.155749 4.249097 3.905494 3.617684 3.955050 1.862729 2.391847 2.319206 0.977441 1.531367 0.000000 2.744231 1.783594 3.017802 6.148816 4.465814 5.158515 4.129189 4.517579 3.688795 4.953760 5.190518 4.928843 4.241398 4.083139 4.502023 2.701809 3.056512 3.108076 0.000000 3.437075 2.475346 3.688763 7.064072 5.373485 6.019438 4.787044 5.292900 4.553124 5.527653 6.103069 5.864864 5.070049 4.930875 5.392613 3.210932 3.614356 3.766774 0.960809 0.000000 3.013248 2.201370 2.992889 5.724753 4.577173 5.383819 3.610046 4.006505 3.878689 4.424670 4.773455 4.697899 3.611355 3.636219 3.933549 1.730158 2.205090 2.219337 0.988349 1.564661 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:.4442,2.0419,.3464;1.2694,1.751,-.0995;.3427,1.4338,1.0963;-3.1767,-.9203,.3549;-1.775,1.5939,-1.0158;-2.2766,2.4024,-1.1487;-.2069,-.2112,2.0522;-1.0302,-.4429,1.5737;-.9158,1.8523,-.5776;-.3934,-.2987,2.9915;-2.2581,-.6561,.2491;-2.2481,.2163,-.233;-.399,-2.1373,-1.3045;-.3351,-1.6733,-2.1454;-1.1272,-1.7012,-.8251;1.7744,-1.4928,.3639;1.2378,-1.1652,1.1034;1.1141,-1.8664,-.2523;2.6142,.8026,-.7875;3.5513,.9758,-.6649;2.4367,-.0906,-.4033; 1.2357173 1.0250817 0.8335065 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= 4.43D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -1.49676083e+00 2.32259918e-01 9.09863395e-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 0.000370961 0.001891881 -0.000142724 -0.000395230 0.000131210 0.000893265 -0.001674063 -0.003891271 -0.001138251 0.001186998 -0.000522239 -0.003059654 0.001515864 -0.000416032 0.000642317 -0.000308731 0.003383152 -0.001453977 -0.000127591 0.002487313 0.005670226 0.002242038 -0.000021383 -0.002961228 -0.000845440 0.001091567 0.000252489 -0.002254891 -0.002065560 -0.001948009 -0.000367266 -0.002377807 0.003001586 0.000758330 0.000559036 -0.001280481 -0.000478907 -0.003196957 0.002089629 0.002029250 0.003215584 0.001291820 -0.001039344 0.000955675 -0.003392575 -0.000329296 0.000145112 0.002483881 -0.002166798 -0.000690307 -0.003185822 0.002247863 -0.001021634 -0.001354401 0.000732767 0.002358008 -0.001236850 -0.001265805 0.000072504 0.003863414 0.000169289 -0.002087852 0.000965346 0.005670226 0.001950172 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322376856119 -535.322377027605 -0.000000171487 -535.322377027726 -0.000000000121 -535.322377029801 -0.000000002075 -535.322377029896 -0.000000000095 -535.322377030 5 5.336086415567e+02 -2.041866486757e+03 5.852504250789e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7353.500S Mon Apr 24 12:48:07 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 -0.678324 0.410891 0.315337 0.306176 -0.716331 0.277532 -0.703457 0.371381 0.430293 0.305027 -0.760046 0.421071 -0.612347 0.257759 0.368408 -0.674768 0.337695 0.379914 -0.711856 0.273348 0.402298 -0.00000 -19.15427 -19.15003 -19.13001 -19.12595 -19.11222 -19.10997 -19.10519 -1.04813 -1.03522 -1.01924 -1.01622 -1.00641 -0.99500 -0.98722 -0.57742 -0.56138 -0.54176 -0.53779 -0.53023 -0.51940 -0.51599 -0.45134 -0.42529 -0.41494 -0.40760 -0.39007 -0.38414 -0.36091 -0.35155 -0.34223 -0.32848 -0.32066 -0.31116 -0.30867 -0.30130 -0.01007 0.02599 0.03455 0.04192 0.05368 0.09518 0.09789 0.10325 0.11049 0.11739 0.13348 0.14237 0.14963 0.15696 0.16080 0.17233 0.17835 0.18323 0.19092 0.20309 0.21202 0.21936 0.22787 0.23131 0.23449 0.24635 0.24807 0.25227 0.26548 0.27106 0.27835 0.28365 0.28816 0.29916 0.30952 0.32290 0.34480 0.36292 0.39307 0.42711 0.43797 0.46014 0.48455 0.51061 0.51513 0.52798 0.53554 0.55012 0.56484 0.57835 0.58887 0.59831 0.61619 0.63525 0.65212 0.66132 0.91029 0.91186 0.94856 0.96565 0.96852 0.98415 0.99243 1.00597 1.00983 1.01306 1.02070 1.02805 1.03196 1.05391 1.06190 1.06857 1.08335 1.09041 1.10418 1.11437 1.14781 1.21665 1.22186 1.24153 1.26544 1.26921 1.27874 1.29593 1.30695 1.33159 1.35399 1.36005 1.37576 1.38348 1.39165 1.41827 1.44091 1.44681 1.46265 1.48758 1.53472 1.56263 1.57277 1.58100 1.60343 1.61715 1.62910 1.65035 1.68331 1.70045 1.74150 1.74684 1.77703 1.80858 1.81540 1.84929 2.00888 2.02000 2.02397 2.03799 2.04145 2.16255 2.21704 2.25500 2.28529 2.29738 2.31177 2.32015 2.37089 2.41504 2.46682 2.47262 2.49103 2.51084 2.53057 2.63380 2.63443 2.67005 2.69526 2.71759 2.75480 2.76644 2.79539 2.81484 3.04802 3.06737 3.09206 3.09352 3.10503 3.12412 3.12794 3.13609 3.14923 3.15315 3.15755 3.17422 3.19599 3.21384 3.28878 3.29682 3.32367 3.32546 3.34081 3.35844 3.37335 3.66945 3.67579 3.68455 3.70170 3.72153 3.75429 3.76260 3.87282 3.89517 3.89933 3.90802 3.92029 3.93342 3.93750 4.96103 4.97827 4.98991 5.00170 5.00867 5.01760 5.05280 5.35312 5.36195 5.38912 5.39621 5.42835 5.45253 5.49612 5.62616 5.63474 5.66837 5.67370 5.68183 5.69556 5.71793 49.86416 49.88962 49.89231 49.90519 49.91174 49.93443 49.95735 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 -0.674073 0.394982 0.324041 0.309455 -0.711877 0.286858 -0.701296 0.364339 0.418059 0.307100 -0.729189 0.399097 -0.616280 0.255303 0.361302 -0.664111 0.328023 0.378900 -0.695638 0.275426 0.389580 -0.00000 -1.50741180e+00 3.71406612e-01 7.07703391e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8315 0.9440 1.7988 4.3367 -33.3425 -56.0171 -39.8262 2.0657 -1.7660 -2.4877 9.7194 -12.9552 3.2357 2.0657 -1.7660 -2.4877 -17.8271 23.6365 25.5199 -20.9390 17.0023 -0.3792 -8.9130 -7.5739 -4.4684 9.6600 -539.3952 -709.2660 -260.0153 69.5229 -20.9268 -37.0873 -54.4798 -9.2436 6.1700 -213.3054 -209.0717 -171.9169 -13.9832 0.3611 -3.8886 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.322377 8.741E-9 2.709E-6 -2.6262592,-4.7530494,7.3793087,5.8534484,-1.9470315,1.6931537 C01 [X(H14O7)] -0.2881158 0.2059274 -1.6690298 0.000000292 -0.000001240 0.000003148 0.000002324 0.000000002 0.000001703 0.000000946 0.000001573 -0.000003065 -0.000000480 -0.000000085 0.000000482 0.000002725 0.000002256 0.000002586 0.000000244 -0.000003297 -0.000002322 0.000001029 -0.000000733 -0.000005871 -0.000003818 -0.000001028 0.000003141 -0.000002660 -0.000003647 0.000000708 -0.000000030 0.000002544 0.000002712 -0.000000164 -0.000001527 0.000001551 0.000001602 0.000004251 -0.000001302 0.000001044 0.000003619 -0.000003570 -0.000001577 -0.000003820 0.000002290 -0.000000988 -0.000001387 0.000000160 0.000000059 0.000007307 -0.000002061 0.000000942 -0.000002366 0.000002015 -0.000000102 -0.000001887 -0.000000999 -0.000005544 -0.000007463 0.000002876 0.000003883 0.000003470 -0.000003294 0.000000272 0.000003457 -0.000000886 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:-1.5614,1.4264,.2328;-1.3095,1.2724,1.1695;-1.764,.5431,-.1155;1.2115,-.3655,-3.0816;.4191,2.1863,-1.3423;.2211,3.0171,-1.7822;-1.404,-1.225,-.9314;-.653,-1.0115,-1.5239;-.3269,2.0098,-.7026;-2.0185,-1.7631,-1.439;.8616,-.2586,-2.1922;.7382,.7174,-2.0313;2.3146,-.9962,.1334;2.6796,-.1768,.4824;1.9256,-.7576,-.7281;.0026,-1.7483,1.5518;-.5841,-1.7728,.7788;.8889,-1.6085,1.164;-.6622,.6086,2.6932;-1.1421,.5154,3.5204;-.4004,-.3017,2.4112; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF62 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:-1.5614,1.4264,.2328;-1.3095,1.2724,1.1695;-1.764,.5431,-.1155;1.2115,-.3655,-3.0816;.4191,2.1863,-1.3423;.2211,3.0171,-1.7822;-1.404,-1.225,-.9314;-.653,-1.0115,-1.5239;-.3269,2.0098,-.7026;-2.0185,-1.7631,-1.439;.8616,-.2586,-2.1922;.7382,.7174,-2.0313;2.3146,-.9962,.1334;2.6796,-.1768,.4824;1.9256,-.7576,-.7281;.0026,-1.7483,1.5518;-.5841,-1.7728,.7788;.8889,-1.6085,1.164;-.6622,.6086,2.6932;-1.1421,.5154,3.5204;-.4004,-.3017,2.4112; Optimization 7H2O-solo/ CONF62 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/CONF62/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 8 11 11 13 13 13 16 16 16 19 19 2 3 9 19 11 6 9 12 8 10 11 12 15 14 15 18 17 18 21 20 21 0.9821 0.9709 1.6551 1.7836 0.9617 0.9607 0.9984 1.6536 0.9801 0.9617 1.8187 0.9968 1.8775 0.9625 0.9749 1.8627 0.9707 0.9774 1.7302 0.9608 0.9883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 8 8 12 14 14 15 17 17 18 13 2 2 20 1 1 1 5 5 5 7 11 11 11 11 11 11 13 13 13 16 16 16 18 19 19 19 3 9 9 9 12 12 10 8 12 15 12 15 15 15 18 18 18 21 21 16 20 21 21 104.6546 113.7692 105.8767 106.9943 128.113 104.7186 107.0045 126.6479 107.6521 119.0397 104.0596 94.3193 101.7951 105.2766 111.68 105.3048 103.6382 106.0154 106.7831 163.8385 126.1741 101.2529 106.7761 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A34 A35 1 7 1 5 11 16 1 7 1 5 11 16 2 8 9 12 15 21 2 8 9 12 15 21 19 11 5 11 13 19 19 11 5 11 13 19 13 1 8 3 2 3 13 1 8 3 2 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.0323 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.1823 169.0328 167.2613 169.4033 167.5359 187.553 170.8311 179.6406 190.1432 175.8136 184.3897 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 2 3 3 3 3 9 9 6 6 6 9 9 9 10 10 10 4 4 8 8 12 12 14 15 17 21 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 11 11 11 13 13 16 16 16 16 16 16 5 5 5 5 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 18 18 18 18 19 19 19 19 6 12 6 12 20 21 20 21 4 8 15 4 8 15 4 12 15 14 18 14 18 14 18 16 16 13 13 2 20 2 20 -123.9005 99.6505 123.6454 -12.8036 -93.0434 24.6152 156.8635 -85.4779 26.3281 -111.9142 153.049 151.3889 13.1467 -81.8901 -2.05 123.1966 -134.6791 100.3715 -144.1921 -123.4166 -7.9802 -18.9049 96.5315 82.6406 -31.1099 43.5179 -68.1798 -22.6142 109.3638 85.4069 -142.6151 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00044 0.00102 0.00131 0.00166 0.00285 0.00409 0.00418 0.00531 0.00641 0.00678 0.00726 0.00953 0.01128 0.01175 0.01190 0.01277 0.01394 0.01475 0.01662 0.01775 0.01810 0.01910 0.02019 0.02124 0.02215 0.02417 0.02531 0.02718 0.03169 0.03284 0.03714 0.04489 0.05303 0.05911 0.06799 0.07928 0.08554 0.09462 0.11202 0.14614 0.23044 0.36875 0.42131 0.42897 0.46058 0.46552 0.47864 0.48131 0.49327 0.50154 0.51017 0.53864 0.54142 0.54345 0.54418 0.54460 Angle between quadratic step and forces= 75.73 degrees. 1 2 0.00062462 0.00000031 0.00000023 0.00000005 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 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 1.85594 1.83467 3.12769 3.37050 1.81732 1.81548 1.88674 3.12482 1.85209 1.81731 3.43679 1.88372 3.54792 1.81892 1.84220 3.52005 1.83436 1.84709 3.26952 1.81567 1.86771 1.82657 1.98565 1.84790 1.86740 2.23599 1.82768 1.86758 2.21042 1.87888 2.07763 1.81618 1.64618 1.77666 1.83742 1.94918 1.83792 1.80883 1.85032 1.86372 2.85952 2.20215 1.76720 1.86359 2.91526 2.86552 2.95018 2.91926 2.95664 2.92405 3.27342 2.98157 3.13532 3.31862 3.06853 3.21821 -2.16247 1.73923 2.15802 -0.22346 -1.62391 0.42962 2.73779 -1.49187 0.45951 -1.95327 2.67121 2.64224 0.22945 -1.42925 -0.03578 2.15019 -2.35059 1.75181 -2.51663 -2.15403 -0.13928 -0.32995 1.68479 1.44235 -0.54297 0.75953 -1.18996 -0.39469 1.90876 1.49063 -2.48910 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00011 -0.00020 0.00000 0.00000 0.00002 -0.00020 -0.00001 -0.00001 0.00012 0.00004 -0.00036 -0.00001 0.00001 -0.00016 -0.00001 0.00000 -0.00013 -0.00001 -0.00001 0.00003 0.00001 -0.00007 -0.00004 -0.00052 -0.00009 0.00003 -0.00011 -0.00001 -0.00030 -0.00004 0.00013 0.00048 0.00007 -0.00004 -0.00015 0.00003 0.00011 0.00042 0.00014 0.00026 0.00001 0.00007 -0.00003 -0.00008 0.00009 0.00004 0.00040 -0.00003 -0.00008 -0.00006 -0.00004 -0.00027 -0.00035 -0.00011 -0.00116 -0.00038 -0.00117 -0.00039 -0.00028 -0.00002 -0.00022 0.00004 0.00088 0.00114 0.00092 0.00015 0.00041 0.00019 -0.00015 -0.00029 0.00021 -0.00042 -0.00039 -0.00074 -0.00071 -0.00072 -0.00069 0.00086 0.00088 0.00035 0.00005 -0.00008 0.00025 0.00014 0.00047 0.00001 -0.00000 -0.00011 -0.00020 0.00000 0.00000 0.00002 -0.00020 -0.00001 -0.00001 0.00012 0.00004 -0.00036 -0.00001 0.00001 -0.00016 -0.00001 0.00000 -0.00013 -0.00001 -0.00001 0.00003 0.00001 -0.00007 -0.00004 -0.00052 -0.00009 0.00003 -0.00011 -0.00001 -0.00030 -0.00004 0.00013 0.00048 0.00007 -0.00004 -0.00015 0.00003 0.00011 0.00042 0.00014 0.00026 0.00001 0.00007 -0.00003 -0.00008 0.00009 0.00004 0.00040 -0.00003 -0.00008 -0.00006 -0.00004 -0.00027 -0.00035 -0.00011 -0.00116 -0.00038 -0.00117 -0.00039 -0.00028 -0.00002 -0.00022 0.00004 0.00088 0.00114 0.00092 0.00015 0.00041 0.00019 -0.00015 -0.00029 0.00021 -0.00042 -0.00039 -0.00074 -0.00071 -0.00072 -0.00069 0.00086 0.00088 0.00035 0.00005 -0.00008 0.00025 0.00014 0.00047 1.85595 1.83467 3.12758 3.37031 1.81732 1.81548 1.88677 3.12462 1.85208 1.81731 3.43691 1.88376 3.54755 1.81891 1.84222 3.51989 1.83435 1.84710 3.26940 1.81565 1.86770 1.82660 1.98566 1.84782 1.86736 2.23548 1.82759 1.86761 2.21032 1.87888 2.07733 1.81614 1.64631 1.77714 1.83750 1.94914 1.83776 1.80886 1.85043 1.86414 2.85966 2.20241 1.76720 1.86366 2.91524 2.86545 2.95027 2.91930 2.95704 2.92402 3.27334 2.98151 3.13528 3.31835 3.06818 3.21810 -2.16363 1.73885 2.15685 -0.22386 -1.62419 0.42959 2.73756 -1.49183 0.46040 -1.95213 2.67213 2.64239 0.22986 -1.42906 -0.03593 2.14989 -2.35038 1.75140 -2.51702 -2.15477 -0.13999 -0.33067 1.68411 1.44321 -0.54209 0.75988 -1.18991 -0.39477 1.90901 1.49077 -2.48863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000002 0.002905 0.000625 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.455104e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 387.7025713677 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) -0.0175282764 0.000000 0.982122 0.000000 0.970866 1.545834 0.000000 4.678180 5.206750 4.298491 0.000000 2.642114 3.183187 2.995167 3.188262 0.000000 3.125366 3.754953 3.583176 3.756556 0.960712 0.000000 2.900055 3.264913 1.980319 3.493276 3.889707 4.621763 0.000000 3.139208 3.591851 2.373755 2.514025 3.377668 4.130484 0.980085 0.000000 1.655103 2.239255 2.135680 3.697079 0.998421 1.574965 3.417107 3.147893 0.000000 3.630019 4.064608 2.671171 3.883873 4.642131 5.290028 0.961680 1.560985 4.199854 0.000000 3.819803 4.284730 3.442266 0.961684 2.625995 3.362850 2.767028 1.818670 2.962610 3.335528 0.000000 3.304080 3.840082 3.156189 1.581097 1.653583 2.370303 3.093805 2.276407 2.137782 3.755405 0.996821 0.000000 4.571886 4.399342 4.366514 3.456939 3.987324 4.915155 3.874791 3.399019 4.088047 4.672937 2.839683 3.179130 0.000000 4.540779 4.299466 4.541099 3.859170 3.744842 4.623203 4.446743 3.978487 3.901857 5.317955 3.235110 3.299587 0.962533 0.000000 4.225179 4.264679 3.959811 2.490507 3.363543 4.273762 3.368348 2.710498 3.568291 4.131849 1.877476 2.298628 0.974852 1.539892 0.000000 3.776822 3.315426 3.339362 4.984108 4.902034 5.819964 2.901460 3.229878 4.394744 3.609697 4.120006 4.411178 2.814722 3.283160 3.142722 0.000000 3.389466 3.154698 2.748781 4.484120 4.602206 5.490973 1.974137 2.426242 4.070507 2.641298 3.634542 3.980705 3.069525 3.645087 3.098318 0.970700 0.000000 4.010256 3.623923 3.647601 4.435583 4.572009 5.524761 3.129761 3.155749 4.249097 3.905494 3.617684 3.955050 1.862729 2.391847 2.319206 0.977441 1.531367 0.000000 2.744231 1.783594 3.017802 6.148816 4.465814 5.158515 4.129189 4.517579 3.688795 4.953760 5.190518 4.928843 4.241398 4.083139 4.502023 2.701809 3.056512 3.108076 0.000000 3.437075 2.475346 3.688763 7.064072 5.373485 6.019438 4.787044 5.292900 4.553124 5.527653 6.103069 5.864864 5.070049 4.930875 5.392613 3.210932 3.614356 3.766774 0.960809 0.000000 3.013248 2.201370 2.992889 5.724753 4.577173 5.383819 3.610046 4.006505 3.878689 4.424670 4.773455 4.697899 3.611355 3.636219 3.933549 1.730158 2.205090 2.219337 0.988349 1.564661 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:.4442,2.0419,.3464;1.2694,1.751,-.0995;.3427,1.4338,1.0963;-3.1767,-.9203,.3549;-1.775,1.5939,-1.0158;-2.2766,2.4024,-1.1487;-.2069,-.2112,2.0522;-1.0302,-.4429,1.5737;-.9158,1.8523,-.5776;-.3934,-.2987,2.9915;-2.2581,-.6561,.2491;-2.2481,.2163,-.233;-.399,-2.1373,-1.3045;-.3351,-1.6733,-2.1454;-1.1272,-1.7012,-.8251;1.7744,-1.4928,.3639;1.2378,-1.1652,1.1034;1.1141,-1.8664,-.2523;2.6142,.8026,-.7875;3.5513,.9758,-.6649;2.4367,-.0906,-.4033; 1.2357173 1.0250817 0.8335065 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= 4.43D-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 -535.322377029887 -535.322377030 1 5.336086519445e+02 -2.041866488752e+03 5.852504166865e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. 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 1.14D+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= 1.55D+00 1.89D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.30D-02 1.46D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.94D-05 6.17D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.29D-08 2.49D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.73D-11 6.38D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.88D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.375 0.814 59.703 -0.302 -1.190 59.130 74.537 0.952 68.554 -0.594 -1.992 70.801 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1665.500S Mon Apr 24 12:51:36 2023 -19.15427 -19.15003 -19.13001 -19.12595 -19.11223 -19.10997 -19.10519 -1.04813 -1.03522 -1.01924 -1.01622 -1.00641 -0.99500 -0.98722 -0.57742 -0.56138 -0.54176 -0.53779 -0.53023 -0.51940 -0.51599 -0.45134 -0.42529 -0.41494 -0.40760 -0.39007 -0.38414 -0.36091 -0.35155 -0.34223 -0.32848 -0.32066 -0.31116 -0.30867 -0.30130 -0.01007 0.02599 0.03455 0.04192 0.05368 0.09518 0.09789 0.10325 0.11049 0.11739 0.13348 0.14237 0.14963 0.15696 0.16080 0.17233 0.17835 0.18323 0.19092 0.20309 0.21202 0.21936 0.22787 0.23131 0.23449 0.24635 0.24807 0.25227 0.26548 0.27106 0.27835 0.28365 0.28816 0.29916 0.30952 0.32290 0.34480 0.36292 0.39307 0.42711 0.43797 0.46014 0.48455 0.51061 0.51513 0.52798 0.53554 0.55012 0.56484 0.57835 0.58887 0.59831 0.61619 0.63525 0.65212 0.66132 0.91029 0.91186 0.94856 0.96565 0.96852 0.98415 0.99243 1.00597 1.00983 1.01306 1.02070 1.02805 1.03196 1.05391 1.06190 1.06857 1.08335 1.09041 1.10418 1.11437 1.14781 1.21665 1.22186 1.24153 1.26544 1.26921 1.27874 1.29593 1.30695 1.33159 1.35399 1.36005 1.37576 1.38348 1.39165 1.41827 1.44091 1.44681 1.46265 1.48758 1.53472 1.56263 1.57277 1.58100 1.60343 1.61715 1.62910 1.65035 1.68331 1.70045 1.74150 1.74684 1.77703 1.80858 1.81540 1.84929 2.00888 2.02000 2.02397 2.03799 2.04145 2.16255 2.21704 2.25500 2.28529 2.29738 2.31177 2.32015 2.37089 2.41504 2.46682 2.47262 2.49103 2.51084 2.53057 2.63380 2.63443 2.67005 2.69526 2.71759 2.75480 2.76644 2.79539 2.81484 3.04802 3.06737 3.09206 3.09352 3.10503 3.12412 3.12794 3.13609 3.14923 3.15315 3.15755 3.17422 3.19599 3.21384 3.28878 3.29682 3.32367 3.32546 3.34081 3.35844 3.37335 3.66945 3.67579 3.68455 3.70170 3.72153 3.75429 3.76260 3.87282 3.89517 3.89933 3.90802 3.92029 3.93342 3.93750 4.96103 4.97826 4.98991 5.00170 5.00867 5.01760 5.05280 5.35311 5.36195 5.38912 5.39621 5.42835 5.45253 5.49612 5.62616 5.63474 5.66837 5.67370 5.68183 5.69556 5.71793 49.86416 49.88962 49.89231 49.90519 49.91174 49.93443 49.95735 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 -0.674073 0.394982 0.324041 0.309455 -0.711878 0.286858 -0.701297 0.364340 0.418059 0.307100 -0.729189 0.399096 -0.616280 0.255302 0.361302 -0.664111 0.328022 0.378900 -0.695639 0.275427 0.389581 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 0.044950 -0.006960 -0.029857 -0.020637 0.000324 0.042812 -0.030631 -0.00000 -1.50741090e+00 3.71405090e-01 7.07705214e-01 6.53746008e+01 8.13992122e-01 5.97026130e+01 -3.01978816e-01 -1.19008560e+00 5.91296473e+01 -4.5418 -1.7077 -0.0010 -0.0006 0.0006 2.4642 18.5587 35.8458 56.7789 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 18.4942 35.8374 56.7788 72.7962 78.1650 105.6105 157.2108 182.8538 195.1410 213.3927 221.8197 229.4205 245.9495 260.2240 265.8153 274.2281 285.2015 299.5066 318.1310 325.0934 383.4291 447.0111 457.0596 503.0489 543.2099 562.5268 614.4623 641.3986 660.7066 742.2996 755.4275 782.7324 872.9182 904.6501 974.1248 1064.5606 1642.6222 1648.1915 1650.2438 1663.4146 1686.0366 1713.8322 1732.1571 3122.3509 3244.0579 3343.9978 3501.2454 3516.8836 3580.4595 3632.8308 3702.3144 3728.7125 3873.3052 3881.5071 3884.9767 3890.7795 3892.2169 4.6450 5.1314 5.3125 6.4419 6.6450 6.8939 4.4871 5.4251 5.4602 4.7339 4.6092 4.7606 1.1936 1.1840 1.5703 1.2137 3.2856 2.9802 1.2213 3.0703 1.1188 1.0653 1.0524 1.0756 1.0569 1.0556 1.0547 1.0688 1.0599 1.0536 1.0534 1.0803 1.0707 1.0436 1.0396 1.0484 1.0757 1.0746 1.0741 1.0713 1.0678 1.0694 1.0673 1.0696 1.0659 1.0652 1.0621 1.0618 1.0589 1.0576 1.0683 1.0691 1.0695 1.0666 1.0685 1.0670 1.0662 0.0009 0.0039 0.0101 0.0201 0.0239 0.0453 0.0653 0.1069 0.1225 0.1270 0.1336 0.1476 0.0425 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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:-1.5614,1.4264,.2328;-1.3095,1.2724,1.1695;-1.764,.5431,-.1155;1.2115,-.3655,-3.0816;.4191,2.1863,-1.3423;.2211,3.0171,-1.7822;-1.404,-1.225,-.9314;-.653,-1.0115,-1.5239;-.3269,2.0098,-.7026;-2.0185,-1.7631,-1.439;.8616,-.2586,-2.1922;.7382,.7174,-2.0313;2.3146,-.9962,.1334;2.6796,-.1768,.4824;1.9256,-.7576,-.7281;.0026,-1.7483,1.5518;-.5841,-1.7728,.7788;.8889,-1.6085,1.164;-.6622,.6086,2.6932;-1.1421,.5154,3.5204;-.4004,-.3017,2.4112; 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=readoutput=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:-1.5614,1.4264,.2328;-1.3095,1.2724,1.1695;-1.764,.5431,-.1155;1.2115,-.3655,-3.0816;.4191,2.1863,-1.3423;.2211,3.0171,-1.7822;-1.404,-1.225,-.9314;-.653,-1.0115,-1.5239;-.3269,2.0098,-.7026;-2.0185,-1.7631,-1.439;.8616,-.2586,-2.1922;.7382,.7174,-2.0313;2.3146,-.9962,.1334;2.6796,-.1768,.4824;1.9256,-.7576,-.7281;.0026,-1.7483,1.5518;-.5841,-1.7728,.7788;.8889,-1.6085,1.164;-.6622,.6086,2.6932;-1.1421,.5154,3.5204;-.4004,-.3017,2.4112; 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/ CONF62 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 35 387.7025713677 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) -0.0175282764 0.000000 0.982122 0.000000 0.970866 1.545834 0.000000 4.678180 5.206750 4.298491 0.000000 2.642114 3.183187 2.995167 3.188262 0.000000 3.125366 3.754953 3.583176 3.756556 0.960712 0.000000 2.900055 3.264913 1.980319 3.493276 3.889707 4.621763 0.000000 3.139208 3.591851 2.373755 2.514025 3.377668 4.130484 0.980085 0.000000 1.655103 2.239255 2.135680 3.697079 0.998421 1.574965 3.417107 3.147893 0.000000 3.630019 4.064608 2.671171 3.883873 4.642131 5.290028 0.961680 1.560985 4.199854 0.000000 3.819803 4.284730 3.442266 0.961684 2.625995 3.362850 2.767028 1.818670 2.962610 3.335528 0.000000 3.304080 3.840082 3.156189 1.581097 1.653583 2.370303 3.093805 2.276407 2.137782 3.755405 0.996821 0.000000 4.571886 4.399342 4.366514 3.456939 3.987324 4.915155 3.874791 3.399019 4.088047 4.672937 2.839683 3.179130 0.000000 4.540779 4.299466 4.541099 3.859170 3.744842 4.623203 4.446743 3.978487 3.901857 5.317955 3.235110 3.299587 0.962533 0.000000 4.225179 4.264679 3.959811 2.490507 3.363543 4.273762 3.368348 2.710498 3.568291 4.131849 1.877476 2.298628 0.974852 1.539892 0.000000 3.776822 3.315426 3.339362 4.984108 4.902034 5.819964 2.901460 3.229878 4.394744 3.609697 4.120006 4.411178 2.814722 3.283160 3.142722 0.000000 3.389466 3.154698 2.748781 4.484120 4.602206 5.490973 1.974137 2.426242 4.070507 2.641298 3.634542 3.980705 3.069525 3.645087 3.098318 0.970700 0.000000 4.010256 3.623923 3.647601 4.435583 4.572009 5.524761 3.129761 3.155749 4.249097 3.905494 3.617684 3.955050 1.862729 2.391847 2.319206 0.977441 1.531367 0.000000 2.744231 1.783594 3.017802 6.148816 4.465814 5.158515 4.129189 4.517579 3.688795 4.953760 5.190518 4.928843 4.241398 4.083139 4.502023 2.701809 3.056512 3.108076 0.000000 3.437075 2.475346 3.688763 7.064072 5.373485 6.019438 4.787044 5.292900 4.553124 5.527653 6.103069 5.864864 5.070049 4.930875 5.392613 3.210932 3.614356 3.766774 0.960809 0.000000 3.013248 2.201370 2.992889 5.724753 4.577173 5.383819 3.610046 4.006505 3.878689 4.424670 4.773455 4.697899 3.611355 3.636219 3.933549 1.730158 2.205090 2.219337 0.988349 1.564661 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:.4442,2.0419,.3464;1.2694,1.751,-.0995;.3427,1.4338,1.0963;-3.1767,-.9203,.3549;-1.775,1.5939,-1.0158;-2.2766,2.4024,-1.1487;-.2069,-.2112,2.0522;-1.0302,-.4429,1.5737;-.9158,1.8523,-.5776;-.3934,-.2987,2.9915;-2.2581,-.6561,.2491;-2.2481,.2163,-.233;-.399,-2.1373,-1.3045;-.3351,-1.6733,-2.1454;-1.1272,-1.7012,-.8251;1.7744,-1.4928,.3639;1.2378,-1.1652,1.1034;1.1141,-1.8664,-.2523;2.6142,.8026,-.7875;3.5513,.9758,-.6649;2.4367,-.0906,-.4033; 1.2357173 1.0250817 0.8335065 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= 4.43D-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 -535.322377029890 -535.322377029891 -0.000000000000 -535.322377030 2 5.336086452018e+02 -2.041866475179e+03 5.852504098561e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT42.800S Mon Apr 24 12:51:41 2023 -19.15427 -19.15003 -19.13001 -19.12595 -19.11223 -19.10997 -19.10519 -1.04813 -1.03522 -1.01924 -1.01622 -1.00641 -0.99500 -0.98722 -0.57742 -0.56138 -0.54176 -0.53779 -0.53023 -0.51940 -0.51599 -0.45134 -0.42529 -0.41494 -0.40760 -0.39007 -0.38414 -0.36091 -0.35155 -0.34223 -0.32848 -0.32066 -0.31116 -0.30867 -0.30130 -0.01007 0.02599 0.03455 0.04192 0.05368 0.09518 0.09789 0.10325 0.11049 0.11739 0.13348 0.14237 0.14963 0.15696 0.16080 0.17233 0.17835 0.18323 0.19092 0.20309 0.21202 0.21936 0.22787 0.23131 0.23449 0.24635 0.24807 0.25227 0.26548 0.27106 0.27835 0.28365 0.28816 0.29916 0.30952 0.32290 0.34480 0.36292 0.39307 0.42711 0.43797 0.46014 0.48455 0.51061 0.51513 0.52798 0.53554 0.55012 0.56484 0.57835 0.58887 0.59831 0.61619 0.63525 0.65212 0.66132 0.91029 0.91186 0.94856 0.96565 0.96852 0.98415 0.99243 1.00597 1.00983 1.01306 1.02070 1.02805 1.03196 1.05391 1.06190 1.06857 1.08335 1.09041 1.10418 1.11437 1.14781 1.21665 1.22186 1.24153 1.26544 1.26921 1.27874 1.29593 1.30695 1.33159 1.35399 1.36005 1.37576 1.38348 1.39165 1.41827 1.44091 1.44681 1.46265 1.48758 1.53472 1.56263 1.57277 1.58100 1.60343 1.61715 1.62910 1.65035 1.68331 1.70045 1.74150 1.74684 1.77703 1.80858 1.81540 1.84929 2.00888 2.02000 2.02397 2.03799 2.04145 2.16255 2.21704 2.25500 2.28529 2.29738 2.31177 2.32015 2.37089 2.41504 2.46682 2.47262 2.49103 2.51084 2.53057 2.63380 2.63443 2.67005 2.69526 2.71759 2.75480 2.76644 2.79539 2.81484 3.04802 3.06737 3.09206 3.09352 3.10503 3.12412 3.12794 3.13609 3.14923 3.15315 3.15755 3.17422 3.19599 3.21384 3.28878 3.29682 3.32367 3.32546 3.34081 3.35844 3.37335 3.66945 3.67579 3.68455 3.70170 3.72153 3.75429 3.76260 3.87282 3.89517 3.89933 3.90802 3.92029 3.93342 3.93750 4.96103 4.97827 4.98991 5.00170 5.00867 5.01760 5.05280 5.35311 5.36195 5.38912 5.39621 5.42835 5.45253 5.49612 5.62616 5.63474 5.66837 5.67370 5.68183 5.69556 5.71793 49.86416 49.88962 49.89231 49.90519 49.91174 49.93443 49.95735 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 -0.674073 0.394982 0.324041 0.309455 -0.711877 0.286858 -0.701297 0.364339 0.418059 0.307100 -0.729189 0.399097 -0.616280 0.255302 0.361302 -0.664111 0.328023 0.378900 -0.695638 0.275427 0.389580 0.00000 -3.8315 0.9440 1.7988 4.3367 -33.3425 -56.0171 -39.8262 2.0657 -1.7660 -2.4877 9.7194 -12.9552 3.2357 2.0657 -1.7660 -2.4877 -17.8270 23.6365 25.5199 -20.9390 17.0023 -0.3792 -8.9130 -7.5739 -4.4684 9.6600 -539.3950 -709.2660 -260.0153 69.5229 -20.9268 -37.0873 -54.4798 -9.2436 6.1699 -213.3054 -209.0717 -171.9169 -13.9832 0.3611 -3.8886 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF62 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.322377 RMSD=8.118e-09 Dipole=-0.2881162,0.2059266,-1.6690297 Quadrupole=-2.6262607,-4.753049,7.3793097,5.8534475,-1.9470317,1.6931522 PG=C01 [X(H14O7)] 0 -1.5613705179 1.4264304666 0.2328319399 0 -1.3095172242 1.2723628818 1.1695260413 0 -1.7639981913 0.543149066 -0.1155014721 0 1.211510233 -0.3655236619 -3.0815905813 0 0.4191249174 2.1863239051 -1.3422763132 0 0.2211260235 3.0171360899 -1.7821800193 0 -1.4040023931 -1.2250107148 -0.9313915404 0 -0.6530211249 -1.0115153239 -1.523855523 0 -0.3268567298 2.0098043258 -0.7025912439 0 -2.0185268204 -1.7630912755 -1.4389915144 0 0.8615537242 -0.2586013988 -2.19224599 0 0.7382100076 0.7173705435 -2.0312591447 0 2.3145951029 -0.9961991539 0.1333552616 0 2.6796144021 -0.1768235293 0.482431831 0 1.9255600525 -0.7576251896 -0.728079633 0 0.0026320195 -1.7482671701 1.5517625791 0 -0.5840623767 -1.7728271588 0.7788166119 0 0.8889309847 -1.6085424348 1.1640240658 0 -0.662179455 0.6086167462 2.6932061858 0 -1.1420792338 0.5154425496 3.5203505832 0 -0.4003890068 -0.3017456976 2.4111781707 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:-1.5614,1.4264,.2328;-1.3095,1.2724,1.1695;-1.764,.5431,-.1155;1.2115,-.3655,-3.0816;.4191,2.1863,-1.3423;.2211,3.0171,-1.7822;-1.404,-1.225,-.9314;-.653,-1.0115,-1.5239;-.3269,2.0098,-.7026;-2.0185,-1.7631,-1.439;.8616,-.2586,-2.1922;.7382,.7174,-2.0313;2.3146,-.9962,.1334;2.6796,-.1768,.4824;1.9256,-.7576,-.7281;.0026,-1.7483,1.5518;-.5841,-1.7728,.7788;.8889,-1.6085,1.164;-.6622,.6086,2.6932;-1.1421,.5154,3.5204;-.4004,-.3017,2.4112; 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/ CONF62 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 35 387.7025713677 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) -0.0175282764 0.000000 0.982122 0.000000 0.970866 1.545834 0.000000 4.678180 5.206750 4.298491 0.000000 2.642114 3.183187 2.995167 3.188262 0.000000 3.125366 3.754953 3.583176 3.756556 0.960712 0.000000 2.900055 3.264913 1.980319 3.493276 3.889707 4.621763 0.000000 3.139208 3.591851 2.373755 2.514025 3.377668 4.130484 0.980085 0.000000 1.655103 2.239255 2.135680 3.697079 0.998421 1.574965 3.417107 3.147893 0.000000 3.630019 4.064608 2.671171 3.883873 4.642131 5.290028 0.961680 1.560985 4.199854 0.000000 3.819803 4.284730 3.442266 0.961684 2.625995 3.362850 2.767028 1.818670 2.962610 3.335528 0.000000 3.304080 3.840082 3.156189 1.581097 1.653583 2.370303 3.093805 2.276407 2.137782 3.755405 0.996821 0.000000 4.571886 4.399342 4.366514 3.456939 3.987324 4.915155 3.874791 3.399019 4.088047 4.672937 2.839683 3.179130 0.000000 4.540779 4.299466 4.541099 3.859170 3.744842 4.623203 4.446743 3.978487 3.901857 5.317955 3.235110 3.299587 0.962533 0.000000 4.225179 4.264679 3.959811 2.490507 3.363543 4.273762 3.368348 2.710498 3.568291 4.131849 1.877476 2.298628 0.974852 1.539892 0.000000 3.776822 3.315426 3.339362 4.984108 4.902034 5.819964 2.901460 3.229878 4.394744 3.609697 4.120006 4.411178 2.814722 3.283160 3.142722 0.000000 3.389466 3.154698 2.748781 4.484120 4.602206 5.490973 1.974137 2.426242 4.070507 2.641298 3.634542 3.980705 3.069525 3.645087 3.098318 0.970700 0.000000 4.010256 3.623923 3.647601 4.435583 4.572009 5.524761 3.129761 3.155749 4.249097 3.905494 3.617684 3.955050 1.862729 2.391847 2.319206 0.977441 1.531367 0.000000 2.744231 1.783594 3.017802 6.148816 4.465814 5.158515 4.129189 4.517579 3.688795 4.953760 5.190518 4.928843 4.241398 4.083139 4.502023 2.701809 3.056512 3.108076 0.000000 3.437075 2.475346 3.688763 7.064072 5.373485 6.019438 4.787044 5.292900 4.553124 5.527653 6.103069 5.864864 5.070049 4.930875 5.392613 3.210932 3.614356 3.766774 0.960809 0.000000 3.013248 2.201370 2.992889 5.724753 4.577173 5.383819 3.610046 4.006505 3.878689 4.424670 4.773455 4.697899 3.611355 3.636219 3.933549 1.730158 2.205090 2.219337 0.988349 1.564661 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:.4442,2.0419,.3464;1.2694,1.751,-.0995;.3427,1.4338,1.0963;-3.1767,-.9203,.3549;-1.775,1.5939,-1.0158;-2.2766,2.4024,-1.1487;-.2069,-.2112,2.0522;-1.0302,-.4429,1.5737;-.9158,1.8523,-.5776;-.3934,-.2987,2.9915;-2.2581,-.6561,.2491;-2.2481,.2163,-.233;-.399,-2.1373,-1.3045;-.3351,-1.6733,-2.1454;-1.1272,-1.7012,-.8251;1.7744,-1.4928,.3639;1.2378,-1.1652,1.1034;1.1141,-1.8664,-.2523;2.6142,.8026,-.7875;3.5513,.9758,-.6649;2.4367,-.0906,-.4033; 1.2357173 1.0250817 0.8335065 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= 4.43D-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 -535.322377029890 -535.322377029883 0.000000000007 -535.322377030 2 5.336086452018e+02 -2.041866475179e+03 5.852504098561e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.1649 173.04 0.0141 0.000 35 36 0.68996 -535.059070220 2 Singlet-A 7.3676 168.28 0.0352 0.000 33 36 -0.42260 34 36 0.54714 3 Singlet-A 7.4798 165.76 0.0238 0.000 33 36 0.55416 34 36 0.40400 4 Singlet-A 7.5901 163.35 0.0283 0.000 32 36 0.67618 5 Singlet-A 7.7196 160.61 0.0283 0.000 31 36 0.67285 31 37 -0.12261 31 39 -0.10244 6 Singlet-A 7.9730 155.51 0.0361 0.000 30 36 0.65949 30 37 0.17103 7 Singlet-A 8.1659 151.83 0.0087 0.000 29 36 0.23449 33 38 -0.11034 34 38 -0.27181 34 40 0.18286 35 37 0.46107 35 38 0.21519 35 40 -0.13199 8 Singlet-A 8.2081 151.05 0.0002 0.000 29 36 -0.25680 34 37 0.16706 34 38 0.16548 34 40 -0.13503 35 37 0.49384 35 38 -0.24193 9 Singlet-A 8.2131 150.96 0.1163 0.000 29 36 0.56527 34 38 0.17735 34 40 -0.13527 35 38 -0.23348 10 Singlet-A 8.3381 148.70 0.0311 0.000 33 37 0.18330 34 38 0.33751 34 40 -0.10864 35 38 0.48385 35 39 0.18956 11 Singlet-A 8.3910 147.76 0.0083 0.000 33 37 0.52137 34 37 -0.42107 35 38 -0.13350 12 Singlet-A 8.5227 145.48 0.0187 0.000 32 37 -0.14076 32 38 0.20580 32 39 0.14156 33 37 0.33451 33 38 0.15759 34 37 0.35777 34 38 -0.23863 35 37 -0.11206 35 38 0.14016 35 39 -0.12058 35 40 -0.12388 13 Singlet-A 8.5761 144.57 0.0279 0.000 32 37 -0.17350 32 38 0.23086 32 39 0.15254 33 37 -0.21833 33 38 0.36857 34 37 -0.34094 34 38 0.10200 35 38 0.13353 35 39 -0.12101 35 40 -0.10816 14 Singlet-A 8.6096 144.01 0.0142 0.000 31 39 -0.12468 32 37 0.18646 32 38 -0.24822 32 39 -0.11859 33 38 0.43876 33 39 -0.20085 34 38 -0.20998 34 39 0.18698 35 40 0.11269 15 Singlet-A 8.6728 142.96 0.0068 0.000 28 36 0.21379 31 36 0.12770 31 37 0.28068 31 38 -0.17245 31 39 0.38387 32 37 0.13798 33 38 0.18639 34 38 -0.12151 34 39 -0.20845 35 39 0.13598 16 Singlet-A 8.6844 142.77 0.0066 0.000 28 36 -0.36960 32 37 -0.30372 34 38 -0.12201 35 39 0.41876 35 40 0.19479 17 Singlet-A 8.7269 142.07 0.0002 0.000 28 36 0.31933 31 36 -0.10124 31 37 -0.25347 31 39 -0.21480 32 37 0.10738 32 38 0.22140 33 39 0.12373 35 39 0.37565 18 Singlet-A 8.7898 141.06 0.0151 0.000 28 36 -0.39577 32 37 0.48755 32 38 0.15051 33 39 0.17955 35 40 -0.12242 19 Singlet-A 8.8116 140.71 0.0242 0.000 31 37 -0.15906 32 37 -0.13787 32 38 -0.27737 32 39 -0.11118 33 38 0.12343 33 39 0.46594 34 39 -0.25397 35 39 -0.16624 20 Singlet-A 8.9157 139.06 0.0036 0.000 29 36 -0.10051 30 37 0.28642 31 37 0.32042 31 38 0.17479 31 39 -0.18514 33 39 0.18345 34 38 -0.13038 34 40 -0.13605 35 39 -0.11514 35 40 0.30453 PT1638S Mon Apr 24 12:55:07 2023 -19.15427 -19.15003 -19.13001 -19.12595 -19.11223 -19.10997 -19.10519 -1.04813 -1.03522 -1.01924 -1.01622 -1.00641 -0.99500 -0.98722 -0.57742 -0.56138 -0.54176 -0.53779 -0.53023 -0.51940 -0.51599 -0.45134 -0.42529 -0.41494 -0.40760 -0.39007 -0.38414 -0.36091 -0.35155 -0.34223 -0.32848 -0.32066 -0.31116 -0.30867 -0.30130 -0.01007 0.02599 0.03455 0.04192 0.05368 0.09518 0.09789 0.10325 0.11049 0.11739 0.13348 0.14237 0.14963 0.15696 0.16080 0.17233 0.17835 0.18323 0.19092 0.20309 0.21202 0.21936 0.22787 0.23131 0.23449 0.24635 0.24807 0.25227 0.26548 0.27106 0.27835 0.28365 0.28816 0.29916 0.30952 0.32290 0.34480 0.36292 0.39307 0.42711 0.43797 0.46014 0.48455 0.51061 0.51513 0.52798 0.53554 0.55012 0.56484 0.57835 0.58887 0.59831 0.61619 0.63525 0.65212 0.66132 0.91029 0.91186 0.94856 0.96565 0.96852 0.98415 0.99243 1.00597 1.00983 1.01306 1.02070 1.02805 1.03196 1.05391 1.06190 1.06857 1.08335 1.09041 1.10418 1.11437 1.14781 1.21665 1.22186 1.24153 1.26544 1.26921 1.27874 1.29593 1.30695 1.33159 1.35399 1.36005 1.37576 1.38348 1.39165 1.41827 1.44091 1.44681 1.46265 1.48758 1.53472 1.56263 1.57277 1.58100 1.60343 1.61715 1.62910 1.65035 1.68331 1.70045 1.74150 1.74684 1.77703 1.80858 1.81540 1.84929 2.00888 2.02000 2.02397 2.03799 2.04145 2.16255 2.21704 2.25500 2.28529 2.29738 2.31177 2.32015 2.37089 2.41504 2.46682 2.47262 2.49103 2.51084 2.53057 2.63380 2.63443 2.67005 2.69526 2.71759 2.75480 2.76644 2.79539 2.81484 3.04802 3.06737 3.09206 3.09352 3.10503 3.12412 3.12794 3.13609 3.14923 3.15315 3.15755 3.17422 3.19599 3.21384 3.28878 3.29682 3.32367 3.32546 3.34081 3.35844 3.37335 3.66945 3.67579 3.68455 3.70170 3.72153 3.75429 3.76260 3.87282 3.89517 3.89933 3.90802 3.92029 3.93342 3.93750 4.96103 4.97827 4.98991 5.00170 5.00867 5.01760 5.05280 5.35311 5.36195 5.38912 5.39621 5.42835 5.45253 5.49612 5.62616 5.63474 5.66837 5.67370 5.68183 5.69556 5.71793 49.86416 49.88962 49.89231 49.90519 49.91174 49.93443 49.95735 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 -0.674073 0.394982 0.324041 0.309455 -0.711877 0.286858 -0.701297 0.364339 0.418059 0.307100 -0.729189 0.399097 -0.616280 0.255302 0.361302 -0.664111 0.328023 0.378900 -0.695638 0.275427 0.389580 -0.00000 -3.8315 0.9440 1.7988 4.3367 -33.3425 -56.0171 -39.8262 2.0657 -1.7660 -2.4877 9.7194 -12.9552 3.2357 2.0657 -1.7660 -2.4877 -17.8270 23.6365 25.5199 -20.9390 17.0023 -0.3792 -8.9130 -7.5739 -4.4684 9.6600 -539.3950 -709.2660 -260.0153 69.5229 -20.9268 -37.0873 -54.4798 -9.2436 6.1699 -213.3054 -209.0717 -171.9169 -13.9832 0.3611 -3.8886 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF62gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.322377 RMSD=8.118e-09 PG=C01 [X(H14O7)] 0 -1.5613705179 1.4264304666 0.2328319399 0 -1.3095172242 1.2723628818 1.1695260413 0 -1.7639981913 0.543149066 -0.1155014721 0 1.211510233 -0.3655236619 -3.0815905813 0 0.4191249174 2.1863239051 -1.3422763132 0 0.2211260235 3.0171360899 -1.7821800193 0 -1.4040023931 -1.2250107148 -0.9313915404 0 -0.6530211249 -1.0115153239 -1.523855523 0 -0.3268567298 2.0098043258 -0.7025912439 0 -2.0185268204 -1.7630912755 -1.4389915144 0 0.8615537242 -0.2586013988 -2.19224599 0 0.7382100076 0.7173705435 -2.0312591447 0 2.3145951029 -0.9961991539 0.1333552616 0 2.6796144021 -0.1768235293 0.482431831 0 1.9255600525 -0.7576251896 -0.728079633 0 0.0026320195 -1.7482671701 1.5517625791 0 -0.5840623767 -1.7728271588 0.7788166119 0 0.8889309847 -1.6085424348 1.1640240658 0 -0.662179455 0.6086167462 2.6932061858 0 -1.1420792338 0.5154425496 3.5203505832 0 -0.4003890068 -0.3017456976 2.4111781707 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:-1.5614,1.4264,.2328;-1.3095,1.2724,1.1695;-1.764,.5431,-.1155;1.2115,-.3655,-3.0816;.4191,2.1863,-1.3423;.2211,3.0171,-1.7822;-1.404,-1.225,-.9314;-.653,-1.0115,-1.5239;-.3269,2.0098,-.7026;-2.0185,-1.7631,-1.439;.8616,-.2586,-2.1922;.7382,.7174,-2.0313;2.3146,-.9962,.1334;2.6796,-.1768,.4824;1.9256,-.7576,-.7281;.0026,-1.7483,1.5518;-.5841,-1.7728,.7788;.8889,-1.6085,1.164;-.6622,.6086,2.6932;-1.1421,.5154,3.5204;-.4004,-.3017,2.4112; 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/ CONF62 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 35 387.7025713677 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) -0.0175282764 0.000000 0.982122 0.000000 0.970866 1.545834 0.000000 4.678180 5.206750 4.298491 0.000000 2.642114 3.183187 2.995167 3.188262 0.000000 3.125366 3.754953 3.583176 3.756556 0.960712 0.000000 2.900055 3.264913 1.980319 3.493276 3.889707 4.621763 0.000000 3.139208 3.591851 2.373755 2.514025 3.377668 4.130484 0.980085 0.000000 1.655103 2.239255 2.135680 3.697079 0.998421 1.574965 3.417107 3.147893 0.000000 3.630019 4.064608 2.671171 3.883873 4.642131 5.290028 0.961680 1.560985 4.199854 0.000000 3.819803 4.284730 3.442266 0.961684 2.625995 3.362850 2.767028 1.818670 2.962610 3.335528 0.000000 3.304080 3.840082 3.156189 1.581097 1.653583 2.370303 3.093805 2.276407 2.137782 3.755405 0.996821 0.000000 4.571886 4.399342 4.366514 3.456939 3.987324 4.915155 3.874791 3.399019 4.088047 4.672937 2.839683 3.179130 0.000000 4.540779 4.299466 4.541099 3.859170 3.744842 4.623203 4.446743 3.978487 3.901857 5.317955 3.235110 3.299587 0.962533 0.000000 4.225179 4.264679 3.959811 2.490507 3.363543 4.273762 3.368348 2.710498 3.568291 4.131849 1.877476 2.298628 0.974852 1.539892 0.000000 3.776822 3.315426 3.339362 4.984108 4.902034 5.819964 2.901460 3.229878 4.394744 3.609697 4.120006 4.411178 2.814722 3.283160 3.142722 0.000000 3.389466 3.154698 2.748781 4.484120 4.602206 5.490973 1.974137 2.426242 4.070507 2.641298 3.634542 3.980705 3.069525 3.645087 3.098318 0.970700 0.000000 4.010256 3.623923 3.647601 4.435583 4.572009 5.524761 3.129761 3.155749 4.249097 3.905494 3.617684 3.955050 1.862729 2.391847 2.319206 0.977441 1.531367 0.000000 2.744231 1.783594 3.017802 6.148816 4.465814 5.158515 4.129189 4.517579 3.688795 4.953760 5.190518 4.928843 4.241398 4.083139 4.502023 2.701809 3.056512 3.108076 0.000000 3.437075 2.475346 3.688763 7.064072 5.373485 6.019438 4.787044 5.292900 4.553124 5.527653 6.103069 5.864864 5.070049 4.930875 5.392613 3.210932 3.614356 3.766774 0.960809 0.000000 3.013248 2.201370 2.992889 5.724753 4.577173 5.383819 3.610046 4.006505 3.878689 4.424670 4.773455 4.697899 3.611355 3.636219 3.933549 1.730158 2.205090 2.219337 0.988349 1.564661 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:.4442,2.0419,.3464;1.2694,1.751,-.0995;.3427,1.4338,1.0963;-3.1767,-.9203,.3549;-1.775,1.5939,-1.0158;-2.2766,2.4024,-1.1487;-.2069,-.2112,2.0522;-1.0302,-.4429,1.5737;-.9158,1.8523,-.5776;-.3934,-.2987,2.9915;-2.2581,-.6561,.2491;-2.2481,.2163,-.233;-.399,-2.1373,-1.3045;-.3351,-1.6733,-2.1454;-1.1272,-1.7012,-.8251;1.7744,-1.4928,.3639;1.2378,-1.1652,1.1034;1.1141,-1.8664,-.2523;2.6142,.8026,-.7875;3.5513,.9758,-.6649;2.4367,-.0906,-.4033; 1.2357173 1.0250817 0.8335065 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= 2.67D-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= 435 435 435 435 435 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.328076213486 -535.344151993518 -0.016075780032 -535.344259614099 -0.000107620581 -535.344319299512 -0.000059685413 -535.344332776868 -0.000013477357 -535.344332947763 -0.000000170895 -535.344332973687 -0.000000025923 -535.344332977908 -0.000000004221 -535.344332977966 -0.000000000058 -535.344332978 9 5.335462298362e+02 -2.041939092366e+03 5.853634864604e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT511.600S Mon Apr 24 12:56:11 2023 -19.15201 -19.14806 -19.12865 -19.12564 -19.11162 -19.10933 -19.10505 -1.04516 -1.03224 -1.01693 -1.01425 -1.00440 -0.99311 -0.98537 -0.57431 -0.55837 -0.53920 -0.53590 -0.52814 -0.51764 -0.51448 -0.44993 -0.42417 -0.41442 -0.40732 -0.38994 -0.38403 -0.36123 -0.35010 -0.34101 -0.32769 -0.32070 -0.31114 -0.30846 -0.30165 -0.01019 0.02564 0.03379 0.04112 0.05272 0.09392 0.09735 0.10353 0.11095 0.11683 0.13279 0.14086 0.14875 0.15614 0.15956 0.17096 0.17707 0.18214 0.18926 0.20032 0.20960 0.21492 0.22542 0.22782 0.23202 0.24384 0.24696 0.24857 0.26170 0.26760 0.27346 0.27954 0.28562 0.29641 0.30668 0.31113 0.33451 0.35076 0.37716 0.41250 0.41706 0.43293 0.46034 0.47552 0.48916 0.49385 0.50009 0.51044 0.52145 0.53860 0.54668 0.55210 0.55888 0.56893 0.57996 0.59669 0.60160 0.61844 0.63541 0.65128 0.66655 0.67576 0.69623 0.69904 0.71901 0.72630 0.74366 0.77107 0.78146 0.79169 0.81681 0.82322 0.83625 0.84145 0.84589 0.85120 0.85921 0.87120 0.88342 0.89262 0.89938 0.91123 0.93883 0.93990 0.94183 0.94687 0.95927 0.97081 0.98031 0.98608 0.99339 1.01031 1.01452 1.01804 1.03903 1.04891 1.05364 1.06284 1.06974 1.08366 1.09189 1.10452 1.11503 1.12282 1.13630 1.13974 1.14938 1.15753 1.18653 1.20118 1.21085 1.22079 1.23085 1.24701 1.25120 1.26464 1.26865 1.28609 1.29621 1.32011 1.33153 1.33496 1.35088 1.37608 1.39283 1.40600 1.41901 1.43637 1.46101 1.47464 1.48844 1.49953 1.51918 1.52563 1.54231 1.55708 1.56415 1.57630 1.62554 1.63367 1.65175 1.68406 1.70114 1.71919 1.72236 1.78181 1.81549 1.85797 1.87991 1.93948 1.96957 1.97607 2.03800 2.07618 2.12842 2.14525 2.17577 2.20032 2.22898 2.25777 2.29111 2.66504 2.69508 2.70629 2.72472 2.73327 2.73536 2.75131 2.78120 2.82529 2.85951 2.89105 2.90100 2.96431 2.97650 3.04547 3.07187 3.14914 3.16482 3.17045 3.17782 3.20463 3.21929 3.22376 3.24705 3.25391 3.30102 3.31670 3.34064 3.35795 3.36170 3.36599 3.37217 3.38753 3.40341 3.41986 3.42805 3.43848 3.44261 3.45301 3.46336 3.46884 3.48495 3.50573 3.51585 3.52532 3.54079 3.54848 3.59559 3.60081 3.77909 3.78698 3.80177 3.80827 3.84596 3.93125 3.94888 3.98131 4.01051 4.02790 4.03716 4.04513 4.08857 4.11338 4.12525 4.14770 4.17612 4.18611 4.19852 4.23712 4.26465 4.29984 4.32349 4.33456 4.35550 4.36110 4.38429 4.41994 4.62224 4.63085 4.64231 4.64785 4.65180 4.69964 4.74617 4.79750 4.82084 4.83141 4.84060 4.87181 4.87256 4.89247 5.05970 5.06176 5.08928 5.09525 5.10239 5.12816 5.13302 5.13875 5.14540 5.16719 5.19528 5.20479 5.22344 5.23599 5.25519 5.26176 5.28214 5.28723 5.29476 5.30808 5.32152 5.34142 5.35411 5.35804 5.38127 5.39667 5.39731 5.41404 5.43347 5.45690 5.46555 5.47642 5.48690 5.49167 5.52011 5.52882 5.56277 5.56727 5.58664 5.59060 5.60301 5.61125 5.61428 5.63370 5.65010 5.69136 5.70009 5.73947 5.75641 5.76974 5.77910 5.79580 5.80663 5.83628 5.85242 5.88978 6.89770 6.94473 6.94730 6.97007 6.98691 6.99746 7.00594 7.02826 7.03510 7.05298 7.07139 7.09288 7.10268 7.14920 14.34285 14.34865 14.35397 14.36775 14.37942 14.38360 14.39550 14.40170 14.41113 14.41518 14.41710 14.42417 14.42595 14.43968 14.44789 14.45868 14.46401 14.47143 14.47792 14.48526 14.48671 14.65219 14.65902 14.67098 14.67484 14.67736 14.69314 14.69925 15.01767 15.04661 15.05299 15.07382 15.08228 15.08923 15.10612 49.98306 50.00485 50.01746 50.02962 50.04632 50.05740 50.08456 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 -0.719180 0.417592 0.316276 0.258888 -0.735085 0.235365 -0.641373 0.377588 0.495860 0.266933 -0.709304 0.453488 -0.615021 0.230355 0.381238 -0.685563 0.311561 0.384359 -0.705405 0.231588 0.449840 -0.00000 -3.6305 0.8537 1.6714 4.0869 -33.5831 -54.9367 -39.6588 1.9925 -1.7101 -2.4482 9.1431 -12.2105 3.0674 1.9925 -1.7101 -2.4482 -17.0032 22.2348 24.7252 -19.7888 16.0859 -0.5231 -8.2866 -7.1383 -4.8369 9.3486 -544.3912 -697.1264 -259.9116 67.3773 -20.3448 -36.2518 -50.7866 -8.7100 5.8017 -211.5553 -208.1245 -170.9644 -15.3828 0.0019 -4.0960 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF62 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.344333 RMSD=8.083e-09 Dipole=-0.2539834,0.1887799,-1.5764801 Quadrupole=-2.5395573,-4.4256283,6.9651856,5.5320124,-1.8415464,1.6632381 PG=C01 [X(H14O7)] 0 -1.5613705179 1.4264304666 0.2328319399 0 -1.3095172242 1.2723628818 1.1695260413 0 -1.7639981913 0.543149066 -0.1155014721 0 1.211510233 -0.3655236619 -3.0815905813 0 0.4191249174 2.1863239051 -1.3422763132 0 0.2211260235 3.0171360899 -1.7821800193 0 -1.4040023931 -1.2250107148 -0.9313915404 0 -0.6530211249 -1.0115153239 -1.523855523 0 -0.3268567298 2.0098043258 -0.7025912439 0 -2.0185268204 -1.7630912755 -1.4389915144 0 0.8615537242 -0.2586013988 -2.19224599 0 0.7382100076 0.7173705435 -2.0312591447 0 2.3145951029 -0.9961991539 0.1333552616 0 2.6796144021 -0.1768235293 0.482431831 0 1.9255600525 -0.7576251896 -0.728079633 0 0.0026320195 -1.7482671701 1.5517625791 0 -0.5840623767 -1.7728271588 0.7788166119 0 0.8889309847 -1.6085424348 1.1640240658 0 -0.662179455 0.6086167462 2.6932061858 0 -1.1420792338 0.5154425496 3.5203505832 0 -0.4003890068 -0.3017456976 2.4111781707