|
Item Value Threshold Converged?
Maximum Force 0.000014 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000109 0.001800 YES
RMS Displacement 0.000047 0.001200 YES
Predicted change in Energy=-7.023583D-10
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.035606 1.550345 0.000000
2 1 0 -0.087823 0.588809 0.000000
3 1 0 -0.851379 1.922583 0.000000
4 8 0 0.035606 -1.379829 0.000000
5 1 0 0.929168 -1.739304 0.000000
6 1 0 -0.559665 -2.136219 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 O 0.000000
2 H 0.969426 0.000000
3 H 0.961927 1.536870 0.000000
4 O 2.930174 1.972504 3.419454 0.000000
5 H 3.408848 2.540547 4.071826 0.963159 0.000000
6 H 3.734314 2.765576 4.069272 0.962535 1.540833
6
6 H 0.000000
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.035606 1.550345 0.000000
2 1 0 -0.087823 0.588809 0.000000
3 1 0 -0.851379 1.922583 0.000000
4 8 0 0.035606 -1.379829 0.000000
5 1 0 0.929168 -1.739304 0.000000
6 1 0 -0.559665 -2.136219 0.000000
---------------------------------------------------------------------
----------------------------------------------------------------------
#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F
req
----------------------------------------------------------------------
1/10=4,29=7,30=1,38=1,40=1/1,3;
2/12=2,40=1/2;
3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3;
4/5=101/1;
5/5=2,98=1/2;
8/6=4,10=90,11=11/1;
10/13=10,15=4/2;
11/6=3,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
----------
C:/G09W/Scratch\gxx.chk
Charge = 0 Multiplicity = 1
O,0,0.035606,1.550345,0.
H,0,-0.087823,0.588809,0.
H,0,-0.851379,1.922583,0.
O,0,0.035606,-1.379829,0.
H,0,0.929168,-1.739304,0.
H,0,-0.559665,-2.136219,0.
Recover connectivity data from disk.
Distance matrix (angstroms):
1 2 3 4 5
1 O 0.000000
2 H 0.969426 0.000000
3 H 0.961927 1.536870 0.000000
4 O 2.930174 1.972504 3.419454 0.000000
5 H 3.408848 2.540547 4.071826 0.963159 0.000000
6 H 3.734314 2.765576 4.069272 0.962535 1.540833
6
6 H 0.000000
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.035606 1.550345 0.000000
2 1 0 -0.087823 0.588809 0.000000
3 1 0 -0.851379 1.922583 0.000000
4 8 0 0.035606 -1.379829 0.000000
5 1 0 0.929168 -1.739304 0.000000
6 1 0 -0.559665 -2.136219 0.000000
**********************************************************************
Alpha occ. eigenvalues -- -19.15761 -19.10018 -1.04596 -0.98825 -0.56839
Alpha occ. eigenvalues -- -0.51483 -0.42785 -0.36455 -0.34814 -0.29252
Alpha virt. eigenvalues -- -0.00002 0.05592 0.08154 0.13194 0.13379
Alpha virt. eigenvalues -- 0.14132 0.16946 0.18418 0.19235 0.25083
Alpha virt. eigenvalues -- 0.26014 0.28010 0.45979 0.47983 0.50624
Alpha virt. eigenvalues -- 0.60166 0.89723 0.94403 0.97134 0.97162
Alpha virt. eigenvalues -- 1.01734 1.02539 1.11692 1.16292 1.17935
Alpha virt. eigenvalues -- 1.19738 1.24472 1.28804 1.31915 1.39414
Alpha virt. eigenvalues -- 1.59504 1.65760 1.69035 1.70788 1.75971
Alpha virt. eigenvalues -- 1.98693 2.00359 2.01803 2.06574 2.09489
Alpha virt. eigenvalues -- 2.27948 2.35922 2.37786 2.50207 2.53385
Alpha virt. eigenvalues -- 2.58890 2.85193 2.87541 2.95943 3.06677
Alpha virt. eigenvalues -- 4.90033 4.96091 5.34849 5.42138 5.81541
Alpha virt. eigenvalues -- 5.88628 6.73739 6.76579 6.79753 6.82408
Alpha virt. eigenvalues -- 6.83583 6.88088 6.94012 6.97955 7.07393
Alpha virt. eigenvalues -- 7.16604 49.82802 49.88780
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 O 8.053904 0.285981 0.275810 0.020543 -0.001436 -0.000978
2 H 0.285981 0.390452 -0.012510 -0.063518 0.008505 0.001491
3 H 0.275810 -0.012510 0.476875 -0.000687 0.000410 -0.000546
4 O 0.020543 -0.063518 -0.000687 8.014125 0.317438 0.321299
5 H -0.001436 0.008505 0.000410 0.317438 0.412163 -0.027652
6 H -0.000978 0.001491 -0.000546 0.321299 -0.027652 0.404181
Mulliken atomic charges:
1
1 O -0.633824
2 H 0.389599
3 H 0.260648
4 O -0.609200
5 H 0.290572
6 H 0.302205
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 O 0.016423
4 O -0.016423
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
APT atomic charges:
1
1 O -0.616298
2 H 0.373612
3 H 0.256026
4 O -0.582251
5 H 0.286200
6 H 0.282711
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