|
|
Step 8 <-- DELOC
<-- DELOC
+-----------+-----------------+-----------------+------------+-----+ <-- DELOC
| Parameter | value | tolerance | units | OK? | <-- DELOC
+-----------+-----------------+-----------------+------------+-----+ <-- DELOC
| delta E | -0.108076E-02 | 0.200000E-04 | Ha | No | <-- DELOC
| |F|max | 0.856716E-02 | 0.211671E-02 | au | No | <-- DELOC
| |dR|max | 0.345616E+00 | 0.944863E-02 | au | No | <-- DELOC
+-----------+-----------------+-----------------+------------+-----+ <-- DELOC
Total Energy Binding E Cnvgnce Time Iter
Ef -883.678611Ha -4.0099716Ha 9.62E-03 1.6m 1
Ef -883.686505Ha -4.0178650Ha 7.55E-03 1.6m 2
Ef -883.687308Ha -4.0186680Ha 3.62E-03 1.6m 3
Ef -883.687404Ha -4.0187642Ha 1.91E-03 1.6m 4
Ef -883.687254Ha -4.0186140Ha 2.87E-04 1.6m 5
Ef -883.687248Ha -4.0186087Ha 1.41E-04 1.6m 6
Ef -883.687247Ha -4.0186076Ha 7.92E-05 1.6m 7
Ef -883.687246Ha -4.0186063Ha 2.24E-05 1.6m 8
Ef -883.687245Ha -4.0186057Ha 1.45E-05 1.6m 9
Ef -883.687245Ha -4.0186052Ha 7.43E-06 1.7m 10
Message: SCF converged
Smearing energy -kTS_e= -0.000136Ha
Energy of Highest Occupied Molecular Orbital: -0.13162Ha -3.582eV
Energy of Lowest Unoccupied Molecular Orbital: -0.05837Ha -1.588eV
HOMO is orbital number 47
LUMO is orbital number 48
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df C -1.955771 4.349951 -0.461405 -0.001023 -0.000742 0.000635
df N -0.896708 1.968918 -0.744796 -0.004294 0.001511 0.000254
df C 1.635843 2.189860 -0.975254 -0.014329 0.011015 -0.006546
df N 2.197973 4.663585 -0.755550 0.001792 0.001681 0.004958
df C -0.009122 6.050096 -0.508073 -0.000004 0.000215 -0.004080
df C 4.799721 5.615700 -0.847674 -0.000513 -0.001723 0.002090
df C -2.291743 -0.441945 -0.899403 0.001065 0.000735 0.001640
df C -1.217872 -2.571082 0.739558 -0.000779 -0.000541 -0.000834
df C -2.817600 -4.973389 0.419720 0.000732 0.000045 0.000699
df C -1.921903 -7.209955 2.020155 -0.000534 -0.000827 -0.000332
df H -3.969256 4.621999 -0.225103 0.000389 -0.000311 0.000842
df H 3.266887 0.645907 -0.932581 0.008108 -0.007047 0.001003
df H -0.002853 8.085256 -0.307723 0.000194 -0.000229 0.000073
df H 5.159924 6.507701 -2.685990 0.000552 -0.000651 -0.000148
df H 6.064171 3.984497 -0.610329 -0.000800 0.002449 -0.001353
df H 5.083623 6.996831 0.670541 0.000153 0.000544 -0.000582
df H -2.320016 -1.021137 -2.895474 0.000292 0.000181 0.000150
df H -4.242894 -0.007874 -0.347472 0.000526 0.000325 -0.000038
df H -1.215852 -1.973741 2.734245 0.000114 -0.000261 0.000037
df H 0.767921 -2.945435 0.233277 0.000015 -0.000432 -0.000077
df H -2.813726 -5.528183 -1.589327 -0.000187 0.000160 0.000334
df H -4.803506 -4.541085 0.890364 0.000120 0.000059 -0.000184
df H 0.028260 -7.744155 1.545882 -0.000377 -0.000278 0.000142
df H -3.132387 -8.869226 1.703772 -0.000156 -0.000027 0.000082
df H -1.980270 -6.764384 4.049912 -0.000175 -0.000390 -0.000167
df Cl 6.587157 -1.088708 -0.221272 0.009120 -0.005462 0.001405
df binding energy -4.0186053Ha -109.35186eV -2521.763kcal/mol
Energy components:
Sum of atomic energies = -879.6686398Ha
Kinetic = -5.2872721Ha
Electrostatic = -1.6984509Ha
Exchange-correlation = 1.6028978Ha
Spin polarization = 1.3642198Ha
Total Energy Binding E Time Iter
Ef -883.687245Ha -4.0186053Ha 1.7m 11
Df binding energy extrapolated to T=0K -4.0185373 Ha -109.35001 eV
Evaluating last optimization step:
Predicted energy change = -0.001515 Ha
Actual energy change = 0.000713 Ha
Rejection threshold = 0.000200 Ha
Warning: Energy went up too far during optimization.
Dismissing last step and starting in new search direction.
scale atom vdw radii 1.50000000000000 1
Message: Number degrees of freedom was redefined 75
*** OPTIMIZATION USES DELOCALIZED INTERNALS ***
The preliminary size of active space is : 75
There are : 75 degrees of freedom
There are likely: 137 primitive internals
Geometry optimization: predicted energy change is -0.002536 Ha
New Cartesian Coordinates Obtained by Inverse Iteration
Norm of Displacement of Delocalized Coordinates: 0.566918
Norm of Displacement of Cartesian Coordinates: 0.770173
Total Energy Binding E Cnvgnce Time Iter
Ef -883.680912Ha -4.0122725Ha 9.12E-03 1.8m 1
Ef -883.685044Ha -4.0164047Ha 7.27E-03 1.8m 2
Ef -883.686003Ha -4.0173633Ha 1.28E-03 1.8m 3
Ef -883.685936Ha -4.0172959Ha 7.29E-04 1.8m 4
Ef -883.685922Ha -4.0172823Ha 1.99E-04 1.8m 5
Ef -883.685923Ha -4.0172828Ha 6.59E-05 1.8m 6
Ef -883.685922Ha -4.0172826Ha 1.58E-05 1.8m 7
Ef -883.685922Ha -4.0172824Ha 1.04E-05 1.8m 8
Ef -883.685922Ha -4.0172823Ha 2.95E-06 1.8m 9
Message: SCF converged
Smearing energy -kTS_e= -0.000171Ha
Energy of Highest Occupied Molecular Orbital: -0.13005Ha -3.539eV
Energy of Lowest Unoccupied Molecular Orbital: -0.05934Ha -1.615eV
HOMO is orbital number 47
LUMO is orbital number 48
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df C -1.943562 4.324066 -0.460032 -0.000685 0.001749 -0.006939
df N -0.862762 1.947703 -0.717122 -0.002586 0.001778 0.002209
df C 1.679177 2.166804 -0.878132 -0.009772 0.007267 0.002544
df N 2.201267 4.657973 -0.714730 -0.002203 0.002711 -0.005795
df C -0.003362 6.020035 -0.338642 -0.000025 -0.001140 0.008681
df C 4.775664 5.662319 -0.906553 -0.001303 -0.000046 -0.001216
df C -2.265231 -0.452383 -0.935812 0.000575 0.000702 0.000573
df C -1.235622 -2.565139 0.745081 0.000040 -0.000433 -0.000015
df C -2.817679 -4.972319 0.392562 -0.000081 0.000359 -0.000192
df C -1.944679 -7.174849 2.049895 -0.000205 0.000232 0.000068
df H -3.967284 4.590093 -0.309293 -0.000229 0.000316 -0.000865
df H 3.317915 0.610758 -0.902074 0.008178 -0.007911 0.000071
df H -0.011583 8.050173 -0.084720 -0.000211 0.000044 0.001330
df H 5.064771 6.537762 -2.766477 0.001118 -0.000067 -0.000389
df H 6.075897 4.057747 -0.681513 -0.001010 0.001502 -0.000757
df H 5.073051 7.068929 0.586290 -0.000768 0.000553 -0.000262
df H -2.232904 -1.032119 -2.932485 -0.000155 0.000017 -0.000145
df H -4.234387 -0.022453 -0.440779 -0.000193 -0.000055 0.000193
df H -1.299499 -1.952288 2.734986 0.000048 -0.000014 0.000230
df H 0.766763 -2.925994 0.297458 0.000049 0.000169 -0.000053
df H -2.750552 -5.549185 -1.610265 -0.000153 -0.000026 -0.000222
df H -4.819037 -4.547818 0.805705 -0.000201 0.000044 0.000085
df H 0.024351 -7.692239 1.634765 -0.000137 -0.000244 -0.000094
df H -3.128532 -8.852236 1.725099 -0.000372 -0.000050 -0.000175
df H -2.063474 -6.695611 4.070280 -0.000187 -0.000147 0.000106
df Cl 6.601291 -1.259727 -0.363493 0.010467 -0.007310 0.001028
df binding energy -4.0172822Ha -109.31586eV -2520.933kcal/mol
Energy components:
Sum of atomic energies = -879.6686398Ha
Kinetic = -5.3025207Ha
Electrostatic = -1.6803993Ha
Exchange-correlation = 1.6014180Ha
Spin polarization = 1.3642198Ha
Total Energy Binding E Time Iter
Ef -883.685922Ha -4.0172822Ha 1.9m 10
Df binding energy extrapolated to T=0K -4.0171969 Ha -109.31353 eV
Evaluating last optimization step:
Predicted energy change = -0.002536 Ha
Actual energy change = 0.002036 Ha
Rejection threshold = 0.000200 Ha
Warning: optimizer is doing something very strange.
Reverting step and switching to optimizing in cartesian coordinates.
Warning: switching to optimization with Cartesians
Switching to Cartesian coordinates
Translations and Rotations Projected Out of Hessian
~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~
Energy difference to last converged SCF cycle is too great.
| E_new, E_old, thresh -745.6592623 -883.6859220 0.6500000
| Restarting SCF cycle to avoid instabilities.
Resetting SCF cycle automatically
Symmetry orbitals C1
n norb representation
1 188 a
total number of valence orbitals: 188
molecule charge= 0.0 active electron number= 94.0
(without charge= 94.0)
electron temperature= 0.005_Ha 0.14_eV 1579._K
real array elements, matrices vectors etc: 3.7 MB
integer arrays : 0.2 MB
min recommended for all-incl workspace : 6.6 MB
Total memory allocated for arrays : 17.9 MB
Memory for temporary file storage on disk : 3.7 MB
Total memory allocated : 21.5 MB
Max memory requested : 2048.0 MB
Total Energy Binding E Cnvgnce Time Iter
Ef -884.003514Ha -4.3348739Ha 1.19E-01 1.9m 1
Ef -883.792391Ha -4.1237516Ha 8.84E-02 1.9m 2
Ef -883.697873Ha -4.0292333Ha 3.91E-02 1.9m 3
Ef -883.692004Ha -4.0233641Ha 1.57E-02 2.0m 4
Ef -883.688894Ha -4.0202546Ha 5.31E-03 2.0m 5
Ef -883.688346Ha -4.0197065Ha 2.06E-03 2.0m 6
Ef -883.688272Ha -4.0196320Ha 7.80E-04 2.0m 7
Ef -883.688251Ha -4.0196108Ha 2.89E-04 2.0m 8
Ef -883.688247Ha -4.0196075Ha 1.55E-04 2.0m 9
Ef -883.688246Ha -4.0196060Ha 8.57E-05 2.0m 10
Ef -883.688243Ha -4.0196034Ha 4.28E-05 2.0m 11
Ef -883.688241Ha -4.0196012Ha 1.81E-05 2.0m 12
Ef -883.688240Ha -4.0196007Ha 1.05E-05 2.0m 13
Ef -883.688240Ha -4.0196003Ha 3.35E-06 2.0m 14
Message: SCF converged
Smearing energy -kTS_e= -0.000021Ha
Energy of Highest Occupied Molecular Orbital: -0.14432Ha -3.927eV
Energy of Lowest Unoccupied Molecular Orbital: -0.04948Ha -1.346eV
HOMO is orbital number 47
LUMO is orbital number 48
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df C -1.922548 4.320004 -0.476291 -0.000441 -0.000228 0.003260
df N -0.834958 1.945231 -0.726419 0.000073 0.000752 -0.001251
df C 1.703576 2.163591 -0.908700 0.000471 0.000765 -0.003142
df N 2.222852 4.654954 -0.709161 -0.000465 0.000605 0.006352
df C 0.002089 6.037272 -0.552851 -0.000579 0.001720 -0.006860
df C 4.800088 5.670807 -0.773659 -0.001128 0.000271 0.001376
df C -2.254700 -0.452410 -0.898248 -0.000184 0.000313 0.000474
df C -1.203590 -2.585352 0.744881 -0.000174 -0.000065 -0.000147
df C -2.825632 -4.973207 0.431872 0.000263 0.000081 0.000258
df C -1.935254 -7.210610 2.034166 -0.000286 -0.000486 -0.000041
df H -3.938942 4.580644 -0.258206 0.000796 -0.000077 0.001248
df H 3.337722 0.594406 -0.961511 0.005397 -0.005638 -0.000317
df H -0.019007 8.077609 -0.419309 -0.000338 -0.000295 -0.000931
df H 5.190132 6.465649 -2.648071 -0.000556 -0.000772 0.000316
df H 6.101533 4.094755 -0.405092 0.000354 0.001393 0.000046
df H 5.005866 7.143272 0.671489 0.000819 0.000685 -0.000220
df H -2.279516 -1.033375 -2.893213 0.000085 -0.000057 0.000444
df H -4.207110 -0.008733 -0.351084 -0.000097 -0.000077 0.000277
df H -1.200091 -1.981274 2.737630 -0.000222 -0.000142 -0.000003
df H 0.776690 -2.971441 0.227942 -0.000243 -0.000311 -0.000432
df H -2.832884 -5.531126 -1.576584 -0.000025 0.000123 0.000206
df H -4.805109 -4.523659 0.914991 0.000066 0.000151 0.000053
df H 0.010666 -7.752989 1.548288 -0.000174 -0.000208 -0.000110
df H -3.154898 -8.867403 1.729589 -0.000405 -0.000385 -0.000076
df H -1.981400 -6.753583 4.062343 -0.000263 -0.000117 -0.000043
df Cl 6.244425 -1.103031 -0.544792 -0.002743 0.002000 -0.000737
df binding energy -4.0196003Ha -109.37894eV -2522.388kcal/mol
Energy components:
Sum of atomic energies = -879.6686398Ha
Kinetic = -5.0778861Ha
Electrostatic = -1.9160448Ha
Exchange-correlation = 1.6101109Ha
Spin polarization = 1.3642198Ha
Total Energy Binding E Time Iter
Ef -883.688240Ha -4.0196003Ha 2.1m 15
Df binding energy extrapolated to T=0K -4.0195899 Ha -109.37865 eV
Cartesian Hessian Update
Hessian Updated using BFGS Update
** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES **
Searching for a Minimum
Optimization Cycle: 9
Input Coordinates (Angstroms)
----------------------------------------------------------------------
ATOM X Y Z
1 C -1.017369 2.286047 -0.252043
2 N -0.441841 1.029372 -0.384404
3 C 0.901494 1.144923 -0.480863
4 N 1.176283 2.463296 -0.375272
5 C 0.001105 3.194787 -0.292556
6 C 2.540097 3.000862 -0.409403
7 C -1.193136 -0.239405 -0.475333
8 C -0.636913 -1.368109 0.394174
9 C -1.495260 -2.631708 0.228537
10 C -1.024093 -3.815691 1.076434
11 H -2.084398 2.423973 -0.136637
12 H 1.766246 0.314546 -0.508810
13 H -0.010058 4.274486 -0.221889
14 H 2.746499 3.421474 -1.401299
15 H 3.228792 2.166851 -0.214365
16 H 2.648990 3.780057 0.355337
17 H -1.206268 -0.546839 -1.531022
18 H -2.226306 -0.004621 -0.185786
19 H -0.635061 -1.048445 1.448692
20 H 0.411007 -1.572419 0.120622
21 H -1.499097 -2.926946 -0.834293
22 H -2.542754 -2.393817 0.484193
23 H 0.005644 -4.102705 0.819319
24 H -1.669500 -4.692427 0.915259
25 H -1.048512 -3.573842 2.149700
26 Cl 3.304407 -0.583699 -0.288292
----------------------------------------------------------------------
Energy is -4.019600274
Translations and Rotations Projected Out of Hessian
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 9 -883.6882400 -0.0002825 0.006860 0.033851
~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~
Total Energy Binding E Cnvgnce Time Iter
Ef -883.688291Ha -4.0196516Ha 8.64E-03 2.1m 1
Ef -883.687951Ha -4.0193110Ha 6.91E-03 2.1m 2
Ef -883.688877Ha -4.0202375Ha 1.27E-03 2.1m 3
Ef -883.688808Ha -4.0201682Ha 7.91E-04 2.1m 4
Ef -883.688792Ha -4.0201522Ha 1.88E-04 2.2m 5
Ef -883.688792Ha -4.0201524Ha 7.90E-05 2.2m 6
Ef -883.688793Ha -4.0201532Ha 1.74E-05 2.2m 7
Ef -883.688793Ha -4.0201532Ha 1.12E-05 2.2m 8
Ef -883.688793Ha -4.0201529Ha 3.57E-06 2.2m 9
Message: SCF converged
Smearing energy -kTS_e= -0.000028Ha
Energy of Highest Occupied Molecular Orbital: -0.14158Ha -3.852eV
Energy of Lowest Unoccupied Molecular Orbital: -0.04979Ha -1.355eV
HOMO is orbital number 47
LUMO is orbital number 48
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df C -1.924120 4.319647 -0.492409 -0.001027 -0.000060 -0.000805
df N -0.830653 1.942591 -0.720404 0.004794 0.001293 -0.000353
df C 1.698821 2.159978 -0.892869 -0.001190 -0.001801 0.000446
df N 2.225625 4.649041 -0.740814 0.000512 -0.002824 -0.000572
df C 0.005887 6.032268 -0.519001 -0.001011 0.000873 -0.000283
df C 4.805592 5.671259 -0.781336 0.000041 0.002234 -0.000817
df C -2.255006 -0.454069 -0.901608 -0.000813 0.000126 -0.001440
df C -1.201751 -2.584793 0.746655 0.001222 0.000450 0.001397
df C -2.827813 -4.973914 0.430127 -0.001280 -0.000517 -0.000564
df C -1.933392 -7.207868 2.034713 0.000419 0.000353 0.000418
df H -3.941788 4.581182 -0.263979 -0.000133 0.000234 0.001431
df H 3.312413 0.621365 -0.960148 0.003293 -0.002095 -0.000495
df H -0.017633 8.078425 -0.415123 -0.000600 0.001200 -0.001197
df H 5.192295 6.468755 -2.648558 -0.001637 -0.001450 0.001829
df H 6.100033 4.087680 -0.405049 0.000274 0.000627 0.000660
df H 5.002294 7.140268 0.672714 0.001146 0.001423 0.000530
df H -2.279994 -1.032989 -2.894763 -0.000117 0.000080 0.001046
df H -4.206585 -0.008500 -0.352357 -0.000185 -0.000053 0.000323
df H -1.199012 -1.980783 2.737201 -0.000060 -0.000359 -0.000531
df H 0.777500 -2.969923 0.229989 -0.000648 -0.000118 -0.000303
df H -2.832783 -5.531624 -1.577316 -0.000000 0.000176 0.000424
df H -4.805107 -4.524409 0.914717 0.000513 0.000034 0.000007
df H 0.011307 -7.752068 1.548820 -0.000380 -0.000317 -0.000018
df H -3.153244 -8.865810 1.729842 -0.000601 -0.000537 -0.000199
df H -1.980176 -6.753166 4.062336 -0.000248 -0.000347 -0.000292
df Cl 6.257290 -1.112543 -0.541383 -0.002283 0.001374 -0.000640
df binding energy -4.0201529Ha -109.39397eV -2522.734kcal/mol
Energy components:
Sum of atomic energies = -879.6686398Ha
Kinetic = -5.0961732Ha
Electrostatic = -1.8988282Ha
Exchange-correlation = 1.6106286Ha
Spin polarization = 1.3642198Ha
Total Energy Binding E Time Iter
Ef -883.688793Ha -4.0201529Ha 2.3m 10
Df binding energy extrapolated to T=0K -4.0201391 Ha -109.39360 eV
Cartesian Hessian Update
Hessian Updated using BFGS Update
** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES **
Searching for a Minimum
Optimization Cycle: 10
Input Coordinates (Angstroms)
----------------------------------------------------------------------
ATOM X Y Z
1 C -1.018201 2.285859 -0.260572
2 N -0.439562 1.027975 -0.381221
3 C 0.898977 1.143011 -0.472486
4 N 1.177750 2.460166 -0.392022
5 C 0.003115 3.192139 -0.274643
6 C 2.543010 3.001101 -0.413465
7 C -1.193298 -0.240283 -0.477110
8 C -0.635939 -1.367814 0.395113
9 C -1.496414 -2.632082 0.227613
10 C -1.023107 -3.814239 1.076724
11 H -2.085904 2.424257 -0.139691
12 H 1.752853 0.328812 -0.508088
13 H -0.009331 4.274918 -0.219673
14 H 2.747644 3.423118 -1.401557
15 H 3.227999 2.163107 -0.214343
16 H 2.647100 3.778467 0.355985
17 H -1.206521 -0.546634 -1.531843
18 H -2.226029 -0.004498 -0.186459
19 H -0.634490 -1.048185 1.448465
20 H 0.411435 -1.571616 0.121705
21 H -1.499044 -2.927210 -0.834680
22 H -2.542753 -2.394214 0.484048
23 H 0.005984 -4.102218 0.819600
24 H -1.668625 -4.691585 0.915393
25 H -1.047864 -3.573622 2.149696
26 Cl 3.311215 -0.588732 -0.286487
----------------------------------------------------------------------
Energy is -4.020152911
Translations and Rotations Projected Out of Hessian
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 10 -883.6887927 -0.0005526 0.004794 0.009143
~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~
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发表于 Post on 2022-9-24 16:33:31