CoreDev
/
CMMDE
4
1
Fork 0
Code Issues 2 Pull Requests Packages Projects Releases Wiki Activity
A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
You can not select more than 25 topics Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
29 Commits
1 Branch
0 Tags
31 MiB
Tag: Branch: Tree: b16ab9e31c
Branches Tags
${ item.name }
Create tag ${ searchTerm }
Create branch ${ searchTerm }
from 'b16ab9e31c'
${ noResults }
CMMDE/examples/xtb/xtb.out

1769 lines
94 KiB
Raw Normal View History Unescape

Added xTB Standalone Support
2 years ago
-----------------------------------------------------------
| ===================== |
| x T B |
| ===================== |
| S. Grimme |
| Mulliken Center for Theoretical Chemistry |
| University of Bonn |
| Aditya W. Sakti |
| Departemen Kimia |
| Universitas Pertamina |
-----------------------------------------------------------
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 08/29/2021
xtb is free software: you can redistribute it and/or modify it under
the terms of the GNU Lesser General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
xtb is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU Lesser General Public License for more details.
Cite this work as:
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht,
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11,
e01493. DOI: 10.1002/wcms.1493
for GFN2-xTB:
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019,
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
for GFN1-xTB:
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017,
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
for GFN0-xTB:
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint.
DOI: 10.26434/chemrxiv.8326202.v1
for GFN-FF:
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673.
DOI: 10.1002/anie.202004239
for ALPB and GBSA implicit solvation:
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput.,
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471
for DFT-D4:
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017,
147, 034112. DOI: 10.1063/1.4993215
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher,
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122.
DOI: 10.1063/1.5090222
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys.
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A
for sTDA-xTB:
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103.
DOI: 10.1063/1.4959605
in the mass-spec context:
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879.
DOI: 10.1039/c7sc00601b
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133.
DOI: 10.1021/acsomega.9b02011
for metadynamics refer to:
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862
DOI: 10.1021/acs.jctc.9b00143
for SPH calculations refer to:
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714
DOI: 10.1021/acs.jctc.0c01306
with help from (in alphabetical order)
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber
* started run on 2022/07/12 at 22:03:15.185
-------------------------------------------------
| Calculation Setup |
-------------------------------------------------
program call : /usr/local/bin/xtb geom.xyz --opt -P 1 --input cmmd.in
hostname : compute
coordinate file : geom.xyz
number of atoms : 75
number of electrons : 210
charge : 0
spin : 0.0
first test random number : 0.49822902127149
ID Z sym. atoms
1 28 Ni 1
2 15 P 2, 3
3 7 N 4
4 6 C 5, 6, 8-18, 24-28, 34-38, 44-48, 54-58, 64-68
5 1 H 7, 19-23, 29-33, 39-43, 49-53, 59-63, 69-75
constraining bond 1 2 to 1.4000000 Å, actual value: 2.3255589 Å
-------------------------------------------------
| G F N 2 - x T B |
-------------------------------------------------
Reference 10.1021/acs.jctc.8b01176
* Hamiltonian:
H0-scaling (s, p, d) 1.850000 2.230000 2.230000
zeta-weighting 0.500000
* Dispersion:
s8 2.700000
a1 0.520000
a2 5.000000
s9 5.000000
* Repulsion:
kExp 1.500000 1.000000
rExp 1.000000
* Coulomb:
alpha 2.000000
third order shell-resolved
anisotropic true
a3 3.000000
a5 4.000000
cn-shift 1.200000
cn-exp 4.000000
max-rad 5.000000
...................................................
: SETUP :
:.................................................:
: # basis functions 219 :
: # atomic orbitals 216 :
: # shells 120 :
: # electrons 210 :
: max. iterations 250 :
: Hamiltonian GFN2-xTB :
: restarted? false :
: GBSA solvation false :
: PC potential false :
: electronic temp. 300.0000000 K :
: accuracy 1.0000000 :
: -> integral cutoff 0.2500000E+02 :
: -> integral neglect 0.1000000E-07 :
: -> SCF convergence 0.1000000E-05 Eh :
: -> wf. convergence 0.1000000E-03 e :
: Broyden damping 0.4000000 :
...................................................
iter E dE RMSdq gap omega full diag
1 -112.6197503 -0.112620E+03 0.527E+00 1.18 0.0 T
2 -112.8639341 -0.244184E+00 0.296E+00 1.95 1.0 T
3 -112.6628350 0.201099E+00 0.223E+00 1.24 1.0 T
4 -112.8397568 -0.176922E+00 0.107E+00 1.57 1.0 T
5 -112.9267287 -0.869719E-01 0.411E-01 1.71 1.0 T
6 -112.9304721 -0.374337E-02 0.254E-01 1.60 1.0 T
7 -112.9304368 0.352137E-04 0.181E-01 1.53 1.0 T
8 -112.9311814 -0.744542E-03 0.105E-01 1.57 1.0 T
9 -112.9313616 -0.180178E-03 0.633E-02 1.58 1.0 T
10 -112.9314354 -0.738210E-04 0.373E-02 1.58 1.0 T
11 -112.9314531 -0.176801E-04 0.203E-02 1.58 1.0 T
12 -112.9314586 -0.555047E-05 0.875E-03 1.58 1.3 T
13 -112.9314596 -0.982356E-06 0.500E-03 1.58 2.3 T
14 -112.9314602 -0.652889E-06 0.236E-03 1.58 4.9 T
15 -112.9314604 -0.119950E-06 0.106E-03 1.58 10.9 T
16 -112.9314604 -0.686904E-08 0.825E-04 1.58 14.0 T
17 -112.9314604 -0.139877E-07 0.469E-04 1.58 24.6 T
*** convergence criteria satisfied after 17 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6746109 -18.3571
... ... ... ...
99 2.0000 -0.3800848 -10.3426
100 2.0000 -0.3785378 -10.3005
101 2.0000 -0.3470306 -9.4432
102 2.0000 -0.3422071 -9.3119
103 2.0000 -0.3391716 -9.2293
104 2.0000 -0.3360422 -9.1442
105 2.0000 -0.3208142 -8.7298 (HOMO)
106 -0.2627081 -7.1487 (LUMO)
107 -0.2488781 -6.7723
108 -0.2446274 -6.6566
109 -0.2430883 -6.6148
110 -0.2396634 -6.5216
... ... ...
216 2.5080606 68.2478
-------------------------------------------------------------
HL-Gap 0.0581061 Eh 1.5811 eV
Fermi-level -0.2917612 Eh -7.9392 eV
SCC (total) 0 d, 0 h, 0 min, 0.286 sec
SCC setup ... 0 min, 0.001 sec ( 0.484%)
Dispersion ... 0 min, 0.003 sec ( 1.068%)
classical contributions ... 0 min, 0.001 sec ( 0.290%)
integral evaluation ... 0 min, 0.070 sec ( 24.498%)
iterations ... 0 min, 0.129 sec ( 44.961%)
molecular gradient ... 0 min, 0.081 sec ( 28.254%)
printout ... 0 min, 0.001 sec ( 0.437%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -110.747350157116 Eh ::
:: gradient norm 0.247327894133 Eh/a0 ::
:: HOMO-LUMO gap 1.581147922656 eV ::
::.................................................::
:: SCC energy -112.931460386219 Eh ::
:: -> isotropic ES 0.037897485140 Eh ::
:: -> anisotropic ES 0.008483807661 Eh ::
:: -> anisotropic XC 0.065598302786 Eh ::
:: -> dispersion -0.126835097161 Eh ::
:: repulsion energy 2.025083914659 Eh ::
:: add. restraining 0.152959278048 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
-----------------------------------------------------------
| ===================== |
| A N C O P T |
| ===================== |
| Approximate Normal Coordinate |
| Rational Function Optimizer |
-----------------------------------------------------------
...................................................
: SETUP :
:.................................................:
: optimization level normal :
: max. optcycles 500 :
: ANC micro-cycles 20 :
: degrees of freedom 219 :
:.................................................:
: RF solver davidson :
: write xtbopt.log true :
: linear? false :
: energy convergence 0.5000000E-05 Eh :
: grad. convergence 0.1000000E-02 Eh/α :
: maximium RF displ. 1.0000000 :
: Hlow (freq-cutoff) 0.1000000E-01 :
: Hmax (freq-cutoff) 5.0000000 :
: S6 in model hess. 20.0000000 :
...................................................
generating ANC from model Hessian ...
Using Lindh-Hessian (1995)
Shifting diagonal of input Hessian by 9.9220447484492588E-003
Lowest eigenvalues of input Hessian
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.010000 0.010017 0.010158 0.010228 0.010453 0.010497
0.010528 0.010597 0.010674 0.010749 0.010776 0.010799
Highest eigenvalues
2.002632 2.006824 2.007405 2.008292 2.009450 2.718584
........................................................................
.............................. CYCLE 1 ..............................
........................................................................
1 -112.9314604 -0.112931E+03 0.295E-04 1.58 0.0 T
2 -112.9314604 -0.422602E-09 0.229E-04 1.58 50.4 T
3 -112.9314604 -0.217568E-10 0.184E-04 1.58 62.7 T
SCC iter. ... 0 min, 0.021 sec
gradient ... 0 min, 0.078 sec
* total energy : -110.7473502 Eh change -0.3077318E-08 Eh
gradient norm : 0.2473276 Eh/α predicted 0.0000000E+00 (-100.00%)
displ. norm : 0.5388286 α lambda -0.1151695E+00
maximum displ.: 0.2838874 α in ANC's #140, #59, #160, ...
........................................................................
.............................. CYCLE 2 ..............................
........................................................................
1 -112.9044696 -0.112904E+03 0.375E-01 1.58 0.0 T
2 -112.9053953 -0.925756E-03 0.211E-01 1.55 1.0 T
3 -112.9047103 0.685007E-03 0.155E-01 1.62 1.0 T
4 -112.9056037 -0.893349E-03 0.100E-01 1.56 1.0 T
5 -112.9058311 -0.227376E-03 0.602E-02 1.58 1.0 T
6 -112.9058974 -0.663045E-04 0.432E-02 1.57 1.0 T
7 -112.9059060 -0.863505E-05 0.300E-02 1.58 1.0 T
8 -112.9059125 -0.654916E-05 0.155E-02 1.57 1.0 T
9 -112.9059147 -0.217415E-05 0.992E-03 1.57 1.2 T
10 -112.9059164 -0.168520E-05 0.413E-03 1.57 2.8 T
11 -112.9059165 -0.131901E-06 0.255E-03 1.57 4.5 T
12 -112.9059166 -0.603000E-07 0.145E-03 1.57 8.0 T
13 -112.9059166 -0.322675E-07 0.788E-04 1.57 14.7 T
14 -112.9059166 -0.110050E-07 0.334E-04 1.57 34.5 T
SCC iter. ... 0 min, 0.091 sec
gradient ... 0 min, 0.078 sec
* total energy : -110.8208899 Eh change -0.7353974E-01 Eh
gradient norm : 0.0421982 Eh/α predicted -0.7430495E-01 ( 1.04%)
displ. norm : 0.4421138 α lambda -0.1101331E-01
maximum displ.: 0.1913878 α in ANC's #23, #59, #21, ...
........................................................................
.............................. CYCLE 3 ..............................
........................................................................
1 -112.9125885 -0.112913E+03 0.258E-01 1.64 0.0 T
2 -112.9127236 -0.135103E-03 0.153E-01 1.62 1.0 T
3 -112.9121816 0.541985E-03 0.949E-02 1.65 1.0 T
4 -112.9128130 -0.631411E-03 0.411E-02 1.62 1.0 T
5 -112.9128571 -0.441207E-04 0.282E-02 1.63 1.0 T
6 -112.9128703 -0.132077E-04 0.202E-02 1.62 1.0 T
7 -112.9128758 -0.546778E-05 0.105E-02 1.63 1.1 T
8 -112.9128773 -0.151929E-05 0.612E-03 1.62 1.9 T
9 -112.9128777 -0.413354E-06 0.411E-03 1.62 2.8 T
10 -112.9128779 -0.108299E-06 0.189E-03 1.62 6.1 T
11 -112.9128779 -0.260775E-07 0.102E-03 1.62 11.3 T
12 -112.9128779 -0.161673E-07 0.616E-04 1.62 18.7 T
13 -112.9128779 -0.342554E-08 0.316E-04 1.62 36.6 T
SCC iter. ... 0 min, 0.088 sec
gradient ... 0 min, 0.078 sec
* total energy : -110.8251267 Eh change -0.4236815E-02 Eh
gradient norm : 0.0538385 Eh/α predicted -0.6582999E-02 ( 55.38%)
displ. norm : 0.2907379 α lambda -0.4294804E-02
maximum displ.: 0.1406438 α in ANC's #23, #25, #26, ...
........................................................................
.............................. CYCLE 4 ..............................
........................................................................
1 -112.9238193 -0.112924E+03 0.139E-01 1.62 0.0 T
2 -112.9238214 -0.211898E-05 0.844E-02 1.57 1.0 T
3 -112.9236029 0.218534E-03 0.711E-02 1.62 1.0 T
4 -112.9239456 -0.342660E-03 0.163E-02 1.59 1.0 T
5 -112.9239520 -0.649235E-05 0.948E-03 1.59 1.2 T
6 -112.9239546 -0.258772E-05 0.525E-03 1.59 2.2 T
7 -112.9239548 -0.196046E-06 0.329E-03 1.59 3.5 T
8 -112.9239549 -0.844542E-07 0.178E-03 1.59 6.5 T
9 -112.9239550 -0.772817E-07 0.112E-03 1.59 10.3 T
10 -112.9239550 -0.774386E-08 0.482E-04 1.59 24.0 T
11 -112.9239550 -0.335675E-08 0.281E-04 1.59 41.1 T
SCC iter. ... 0 min, 0.075 sec
gradient ... 0 min, 0.081 sec
* total energy : -110.8273734 Eh change -0.2246682E-02 Eh
gradient norm : 0.0157705 Eh/α predicted -0.2328915E-02 ( 3.66%)
displ. norm : 0.3507500 α lambda -0.2079652E-02
maximum displ.: 0.2146608 α in ANC's #19, #9, #23, ...
........................................................................
.............................. CYCLE 5 ..............................
........................................................................
1 -112.9264497 -0.112926E+03 0.133E-01 1.67 0.0 T
2 -112.9264765 -0.267343E-04 0.821E-02 1.64 1.0 T
3 -112.9263445 0.131952E-03 0.519E-02 1.67 1.0 T
4 -112.9264937 -0.149210E-03 0.180E-02 1.64 1.0 T
5 -112.9265053 -0.115741E-04 0.112E-02 1.65 1.0 T
6 -112.9265082 -0.292714E-05 0.599E-03 1.65 1.9 T
7 -112.9265087 -0.522952E-06 0.278E-03 1.65 4.2 T
8 -112.9265088 -0.948156E-07 0.145E-03 1.65 8.0 T
9 -112.9265089 -0.791241E-07 0.807E-04 1.65 14.3 T
10 -112.9265089 -0.472112E-08 0.458E-04 1.65 25.2 T
SCC iter. ... 0 min, 0.068 sec
gradient ... 0 min, 0.078 sec
* total energy : -110.8274430 Eh change -0.6961091E-04 Eh
gradient norm : 0.0293881 Eh/α predicted -0.1167783E-02 (1577.59%)
displ. norm : 0.2412201 α lambda -0.2273219E-02
maximum displ.: 0.0930265 α in ANC's #12, #15, #14, ...
........................................................................
.............................. CYCLE 6 ..............................
........................................................................
1 -112.9297701 -0.112930E+03 0.110E-01 1.64 0.0 T
2 -112.9298000 -0.299218E-04 0.709E-02 1.60 1.0 T
3 -112.9297014 0.986958E-04 0.540E-02 1.64 1.0 T
4 -112.9298187 -0.117391E-03 0.198E-02 1.61 1.0 T
5 -112.9298386 -0.198109E-04 0.120E-02 1.61 1.0 T
6 -112.9298393 -0.752690E-06 0.784E-03 1.61 1.5 T
7 -112.9298403 -0.992977E-06 0.431E-03 1.61 2.7 T
8 -112.9298404 -0.109303E-06 0.273E-03 1.61 4.2 T
9 -112.9298404 -0.184109E-08 0.160E-03 1.61 7.2 T
10 -112.9298405 -0.630934E-07 0.546E-04 1.61 21.2 T
11 -112.9298405 -0.206138E-08 0.313E-04 1.61 36.9 T
SCC iter. ... 0 min, 0.079 sec
gradient ... 0 min, 0.079 sec
* total energy : -110.8287158 Eh change -0.1272743E-02 Eh
gradient norm : 0.0091127 Eh/α predicted -0.1202748E-02 ( -5.50%)
displ. norm : 0.2416899 α lambda -0.6473548E-03
maximum displ.: 0.1325200 α in ANC's #19, #15, #9, ...
........................................................................
.............................. CYCLE 7 ..............................
........................................................................
1 -112.9297903 -0.112930E+03 0.106E-01 1.62 0.0 T
2 -112.9297741 0.162433E-04 0.685E-02 1.58 1.0 T
3 -112.9296861 0.880367E-04 0.585E-02 1.62 1.0 T
4 -112.9298697 -0.183635E-03 0.135E-02 1.60 1.0 T
5 -112.9298719 -0.219030E-05 0.101E-02 1.60 1.1 T
6 -112.9298728 -0.909590E-06 0.587E-03 1.60 2.0 T
7 -112.9298736 -0.799406E-06 0.242E-03 1.60 4.8 T
8 -112.9298736 -0.370321E-07 0.160E-03 1.60 7.2 T
9 -112.9298737 -0.481454E-07 0.100E-03 1.60 11.5 T
10 -112.9298737 -0.836218E-08 0.490E-04 1.60 23.6 T
11 -112.9298737 -0.117404E-08 0.253E-04 1.60 45.6 T
SCC iter. ... 0 min, 0.072 sec
gradient ... 0 min, 0.080 sec
* total energy : -110.8290424 Eh change -0.3266241E-03 Eh
gradient norm : 0.0101359 Eh/α predicted -0.3425850E-03 ( 4.89%)
displ. norm : 0.2873242 α lambda -0.5020290E-03
maximum displ.: 0.1596007 α in ANC's #19, #15, #10, ...
........................................................................
.............................. CYCLE 8 ..............................
........................................................................
1 -112.9295169 -0.112930E+03 0.877E-02 1.62 0.0 T
2 -112.9295411 -0.241676E-04 0.565E-02 1.58 1.0 T
3 -112.9294923 0.487778E-04 0.396E-02 1.61 1.0 T
4 -112.9295504 -0.580641E-04 0.161E-02 1.58 1.0 T
5 -112.9295629 -0.125306E-04 0.969E-03 1.59 1.2 T
6 -112.9295634 -0.424745E-06 0.573E-03 1.59 2.0 T
7 -112.9295643 -0.950249E-06 0.205E-03 1.59 5.6 T
8 -112.9295643 -0.231238E-07 0.135E-03 1.59 8.5 T
9 -112.9295643 -0.776059E-08 0.843E-04 1.59 13.7 T
10 -112.9295643 -0.160739E-07 0.381E-04 1.59 30.3 T
SCC iter. ... 0 min, 0.070 sec
gradient ... 0 min, 0.078 sec
* total energy : -110.8293386 Eh change -0.2962555E-03 Eh
gradient norm : 0.0055342 Eh/α predicted -0.2717410E-03 ( -8.27%)
displ. norm : 0.2092966 α lambda -0.2399382E-03
maximum displ.: 0.1145270 α in ANC's #19, #10, #15, ...
........................................................................
.............................. CYCLE 9 ..............................
........................................................................
1 -112.9314298 -0.112931E+03 0.670E-02 1.60 0.0 T
2 -112.9314334 -0.366584E-05 0.430E-02 1.57 1.0 T
3 -112.9313881 0.453460E-04 0.355E-02 1.60 1.0 T
4 -112.9314476 -0.594784E-04 0.948E-03 1.58 1.2 T
5 -112.9314493 -0.174659E-05 0.663E-03 1.58 1.7 T
6 -112.9314497 -0.370606E-06 0.376E-03 1.58 3.1 T
7 -112.9314501 -0.381593E-06 0.129E-03 1.58 9.0 T
8 -112.9314501 -0.407882E-07 0.855E-04 1.58 13.5 T
9 -112.9314501 -0.109551E-07 0.566E-04 1.58 20.4 T
SCC iter. ... 0 min, 0.064 sec
gradient ... 0 min, 0.081 sec
* total energy : -110.8294840 Eh change -0.1454085E-03 Eh
gradient norm : 0.0041896 Eh/α predicted -0.1252250E-03 ( -13.88%)
displ. norm : 0.1840069 α lambda -0.1430000E-03
maximum displ.: 0.0710924 α in ANC's #4, #18, #19, ...
........................................................................
.............................. CYCLE 10 ..............................
........................................................................
1 -112.9312723 -0.112931E+03 0.451E-02 1.58 0.0 T
2 -112.9312727 -0.369368E-06 0.279E-02 1.58 1.0 T
3 -112.9312480 0.246960E-04 0.192E-02 1.59 1.0 T
4 -112.9312762 -0.281859E-04 0.400E-03 1.58 2.9 T
5 -112.9312763 -0.128938E-06 0.304E-03 1.58 3.8 T
6 -112.9312765 -0.242140E-06 0.167E-03 1.58 6.9 T
7 -112.9312766 -0.808238E-08 0.760E-04 1.58 15.2 T
8 -112.9312766 -0.273655E-07 0.320E-04 1.58 36.0 T
SCC iter. ... 0 min, 0.056 sec
gradient ... 0 min, 0.081 sec
* total energy : -110.8295887 Eh change -0.1046585E-03 Eh
gradient norm : 0.0031761 Eh/α predicted -0.7392215E-04 ( -29.37%)
displ. norm : 0.2601848 α lambda -0.1570695E-03
maximum displ.: 0.1126082 α in ANC's #18, #4, #10, ...
........................................................................
.............................. CYCLE 11 ..............................
........................................................................
1 -112.9313106 -0.112931E+03 0.611E-02 1.58 0.0 T
2 -112.9313115 -0.931346E-06 0.364E-02 1.58 1.0 T
3 -112.9312847 0.268244E-04 0.188E-02 1.59 1.0 T
4 -112.9313140 -0.293067E-04 0.376E-03 1.58 3.1 T
5 -112.9313143 -0.301483E-06 0.267E-03 1.58 4.3 T
6 -112.9313145 -0.159562E-06 0.153E-03 1.58 7.5 T
7 -112.9313145 -0.108134E-07 0.754E-04 1.58 15.3 T
8 -112.9313145 -0.172974E-07 0.363E-04 1.58 31.8 T
SCC iter. ... 0 min, 0.053 sec
gradient ... 0 min, 0.091 sec
* total energy : -110.8297037 Eh change -0.1149568E-03 Eh
gradient norm : 0.0038761 Eh/α predicted -0.8385170E-04 ( -27.06%)
displ. norm : 0.2839222 α lambda -0.1334775E-03
maximum displ.: 0.1308330 α in ANC's #4, #18, #10, ...
........................................................................
.............................. CYCLE 12 ..............................
........................................................................
1 -112.9307594 -0.112931E+03 0.656E-02 1.58 0.0 T
2 -112.9307605 -0.111433E-05 0.389E-02 1.58 1.0 T
3 -112.9307478 0.127207E-04 0.127E-02 1.59 1.0 T
4 -112.9307614 -0.136741E-04 0.358E-03 1.58 3.2 T
5 -112.9307618 -0.358283E-06 0.229E-03 1.58 5.0 T
6 -112.9307619 -0.110490E-06 0.127E-03 1.58 9.1 T
7 -112.9307619 -0.127498E-07 0.633E-04 1.58 18.2 T
8 -112.9307619 -0.103172E-07 0.338E-04 1.58 34.2 T
SCC iter. ... 0 min, 0.053 sec
gradient ... 0 min, 0.081 sec
* total energy : -110.8298012 Eh change -0.9756331E-04 Eh
gradient norm : 0.0041434 Eh/α predicted -0.7212112E-04 ( -26.08%)
displ. norm : 0.2666024 α lambda -0.1044015E-03
maximum displ.: 0.1293267 α in ANC's #4, #18, #10, ...
........................................................................
.............................. CYCLE 13 ..............................
........................................................................
1 -112.9306996 -0.112931E+03 0.608E-02 1.58 0.0 T
2 -112.9307008 -0.111238E-05 0.358E-02 1.58 1.0 T
3 -112.9306963 0.447499E-05 0.837E-03 1.58 1.4 T
4 -112.9307014 -0.511127E-05 0.273E-03 1.58 4.2 T
5 -112.9307014 -0.208101E-08 0.191E-03 1.58 6.1 T
6 -112.9307015 -0.140577E-06 0.985E-04 1.58 11.7 T
7 -112.9307016 -0.174826E-07 0.560E-04 1.58 20.6 T
SCC iter. ... 0 min, 0.047 sec
gradient ... 0 min, 0.079 sec
* total energy : -110.8298758 Eh change -0.7461408E-04 Eh
gradient norm : 0.0031054 Eh/α predicted -0.5591494E-04 ( -25.06%)
displ. norm : 0.2037966 α lambda -0.6687345E-04
maximum displ.: 0.1030208 α in ANC's #4, #18, #13, ...
........................................................................
.............................. CYCLE 14 ..............................
........................................................................
1 -112.9311339 -0.112931E+03 0.475E-02 1.59 0.0 T
2 -112.9311346 -0.734319E-06 0.283E-02 1.59 1.0 T
3 -112.9311298 0.480874E-05 0.925E-03 1.58 1.2 T
4 -112.9311352 -0.541570E-05 0.305E-03 1.59 3.8 T
5 -112.9311351 0.103348E-06 0.237E-03 1.59 4.9 T
6 -112.9311353 -0.192576E-06 0.720E-04 1.59 16.0 T
7 -112.9311353 -0.145660E-07 0.388E-04 1.59 29.7 T
SCC iter. ... 0 min, 0.048 sec
gradient ... 0 min, 0.079 sec
* total energy : -110.8299224 Eh change -0.4654021E-04 Eh
gradient norm : 0.0021399 Eh/α predicted -0.3482997E-04 ( -25.16%)
displ. norm : 0.1387836 α lambda -0.3771282E-04
maximum displ.: 0.0696389 α in ANC's #4, #13, #10, ...
........................................................................
.............................. CYCLE 15 ..............................
........................................................................
1 -112.9314899 -0.112931E+03 0.327E-02 1.59 0.0 T
2 -112.9314904 -0.508711E-06 0.196E-02 1.59 1.0 T
3 -112.9314851 0.526142E-05 0.907E-03 1.58 1.3 T
4 -112.9314910 -0.591081E-05 0.224E-03 1.59 5.2 T
5 -112.9314911 -0.470526E-07 0.175E-03 1.59 6.6 T
6 -112.9314911 -0.568710E-07 0.691E-04 1.59 16.7 T
7 -112.9314911 -0.128779E-07 0.329E-04 1.59 35.1 T
SCC iter. ... 0 min, 0.047 sec
gradient ... 0 min, 0.079 sec
* total energy : -110.8299491 Eh change -0.2673971E-04 Eh
gradient norm : 0.0019376 Eh/α predicted -0.1922186E-04 ( -28.11%)
displ. norm : 0.1801631 α lambda -0.2823161E-04
maximum displ.: 0.0909081 α in ANC's #13, #4, #10, ...
........................................................................
.............................. CYCLE 16 ..............................
........................................................................
1 -112.9315320 -0.112932E+03 0.478E-02 1.59 0.0 T
2 -112.9315325 -0.521752E-06 0.292E-02 1.59 1.0 T
3 -112.9315118 0.207280E-04 0.173E-02 1.59 1.0 T
4 -112.9315347 -0.229369E-04 0.414E-03 1.59 2.8 T
5 -112.9315346 0.803986E-07 0.325E-03 1.59 3.6 T
6 -112.9315349 -0.300216E-06 0.840E-04 1.59 13.8 T
7 -112.9315350 -0.119864E-07 0.507E-04 1.59 22.8 T
SCC iter. ... 0 min, 0.050 sec
gradient ... 0 min, 0.079 sec
* total energy : -110.8299727 Eh change -0.2359180E-04 Eh
gradient norm : 0.0020296 Eh/α predicted -0.1432153E-04 ( -39.29%)
displ. norm : 0.0581064 α lambda -0.1683588E-04
maximum displ.: 0.0308774 α in ANC's #13, #4, #12, ...
........................................................................
.............................. CYCLE 17 ..............................
........................................................................
1 -112.9314184 -0.112931E+03 0.178E-02 1.59 0.0 T
2 -112.9314187 -0.239218E-06 0.113E-02 1.59 1.0 T
3 -112.9314172 0.142019E-05 0.518E-03 1.59 2.2 T
4 -112.9314188 -0.156676E-05 0.197E-03 1.59 5.8 T
5 -112.9314189 -0.624411E-07 0.131E-03 1.59 8.8 T
6 -112.9314189 -0.207050E-07 0.676E-04 1.59 17.1 T
7 -112.9314189 -0.147897E-07 0.302E-04 1.59 38.2 T
SCC iter. ... 0 min, 0.048 sec
gradient ... 0 min, 0.079 sec
* total energy : -110.8299859 Eh change -0.1315908E-04 Eh
gradient norm : 0.0015106 Eh/α predicted -0.8448625E-05 ( -35.80%)
displ. norm : 0.2139688 α lambda -0.3440912E-04
maximum displ.: 0.1119195 α in ANC's #13, #14, #4, ...
........................................................................
.............................. CYCLE 18 ..............................
........................................................................
1 -112.9308968 -0.112931E+03 0.548E-02 1.59 0.0 T
2 -112.9308974 -0.624216E-06 0.324E-02 1.59 1.0 T
3 -112.9308759 0.215524E-04 0.159E-02 1.58 1.0 T
4 -112.9308994 -0.235781E-04 0.244E-03 1.59 4.7 T
5 -112.9308997 -0.312758E-06 0.141E-03 1.59 8.2 T
6 -112.9308998 -0.396170E-07 0.714E-04 1.59 16.2 T
7 -112.9308998 -0.596543E-09 0.396E-04 1.59 29.1 T
SCC iter. ... 0 min, 0.051 sec
gradient ... 0 min, 0.079 sec
* total energy : -110.8300104 Eh change -0.2452564E-04 Eh
gradient norm : 0.0025476 Eh/α predicted -0.1755831E-04 ( -28.41%)
displ. norm : 0.0495581 α lambda -0.1195330E-04
maximum displ.: 0.0245332 α in ANC's #13, #4, #10, ...
........................................................................
.............................. CYCLE 19 ..............................
........................................................................
1 -112.9309832 -0.112931E+03 0.126E-02 1.59 0.0 T
2 -112.9309833 -0.865888E-07 0.764E-03 1.59 1.5 T
3 -112.9309822 0.104795E-05 0.401E-03 1.59 2.9 T
4 -112.9309834 -0.113794E-05 0.115E-03 1.59 10.1 T
5 -112.9309834 -0.153422E-07 0.813E-04 1.59 14.2 T
6 -112.9309834 -0.713057E-08 0.385E-04 1.59 30.0 T
SCC iter. ... 0 min, 0.040 sec
gradient ... 0 min, 0.078 sec
* total energy : -110.8300213 Eh change -0.1090482E-04 Eh
gradient norm : 0.0019930 Eh/α predicted -0.5993402E-05 ( -45.04%)
displ. norm : 0.3675391 α lambda -0.5383599E-04
maximum displ.: 0.1788280 α in ANC's #13, #4, #14, ...
........................................................................
.............................. CYCLE 20 ..............................
........................................................................
1 -112.9317033 -0.112932E+03 0.943E-02 1.59 0.0 T
2 -112.9317069 -0.353356E-05 0.573E-02 1.58 1.0 T
3 -112.9316439 0.629463E-04 0.308E-02 1.60 1.0 T
4 -112.9317128 -0.688415E-04 0.830E-03 1.58 1.4 T
5 -112.9317129 -0.937112E-07 0.595E-03 1.58 1.9 T
6 -112.9317132 -0.361972E-06 0.273E-03 1.58 4.2 T
7 -112.9317135 -0.302808E-06 0.104E-03 1.58 11.2 T
8 -112.9317135 -0.251156E-07 0.607E-04 1.58 19.0 T
9 -112.9317136 -0.752978E-08 0.398E-04 1.58 29.0 T
SCC iter. ... 0 min, 0.060 sec
gradient ... 0 min, 0.078 sec
* total energy : -110.8300570 Eh change -0.3572901E-04 Eh
gradient norm : 0.0031113 Eh/α predicted -0.2853640E-04 ( -20.13%)
displ. norm : 0.0448753 α lambda -0.1268685E-04
maximum displ.: 0.0211888 α in ANC's #13, #14, #4, ...
* RMSD in coord.: 0.3378985 α energy gain -0.8270687E-01 Eh
generating ANC from model Hessian ...
Using Lindh-Hessian (1995)
Shifting diagonal of input Hessian by 9.9301530475803621E-003
Lowest eigenvalues of input Hessian
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.010000 0.010062 0.010181 0.010231 0.010477 0.010504
0.010575 0.010637 0.010702 0.010787 0.010804 0.010858
Highest eigenvalues
2.003178 2.006852 2.007783 2.008409 2.009057 2.697622
........................................................................
.............................. CYCLE 21 ..............................
........................................................................
1 -112.9316353 -0.112932E+03 0.114E-02 1.58 0.0 T
2 -112.9316353 -0.220117E-07 0.693E-03 1.58 1.7 T
3 -112.9316340 0.127179E-05 0.413E-03 1.59 2.8 T
4 -112.9316354 -0.140373E-05 0.880E-04 1.58 13.1 T
5 -112.9316354 0.508695E-08 0.673E-04 1.58 17.2 T
6 -112.9316354 -0.113302E-07 0.302E-04 1.58 38.2 T
SCC iter. ... 0 min, 0.040 sec
gradient ... 0 min, 0.079 sec
* total energy : -110.8300682 Eh change -0.1120296E-04 Eh
gradient norm : 0.0021353 Eh/α predicted 0.0000000E+00 (-100.00%)
displ. norm : 0.0268821 α lambda -0.1321218E-04
maximum displ.: 0.0124843 α in ANC's #14, #8, #19, ...
........................................................................
.............................. CYCLE 22 ..............................
........................................................................
1 -112.9317772 -0.112932E+03 0.111E-02 1.58 0.0 T
2 -112.9317774 -0.166300E-06 0.673E-03 1.59 1.7 T
3 -112.9317767 0.758944E-06 0.350E-03 1.59 3.3 T
4 -112.9317775 -0.820366E-06 0.110E-03 1.58 10.5 T
5 -112.9317775 -0.594517E-07 0.612E-04 1.59 18.9 T
6 -112.9317775 -0.541380E-08 0.346E-04 1.58 33.4 T
SCC iter. ... 0 min, 0.040 sec
gradient ... 0 min, 0.079 sec
* total energy : -110.8300752 Eh change -0.6952921E-05 Eh
gradient norm : 0.0010993 Eh/α predicted -0.7498524E-05 ( 7.85%)
displ. norm : 0.0675518 α lambda -0.1964839E-04
maximum displ.: 0.0368100 α in ANC's #12, #8, #10, ...
........................................................................
.............................. CYCLE 23 ..............................
........................................................................
1 -112.9319144 -0.112932E+03 0.222E-02 1.58 0.0 T
2 -112.9319147 -0.268577E-06 0.133E-02 1.58 1.0 T
3 -112.9319110 0.371777E-05 0.691E-03 1.58 1.7 T
4 -112.9319151 -0.411488E-05 0.157E-03 1.58 7.3 T
5 -112.9319151 -0.603718E-07 0.102E-03 1.58 11.3 T
6 -112.9319152 -0.341086E-07 0.514E-04 1.58 22.5 T
7 -112.9319152 0.104028E-08 0.298E-04 1.58 38.8 T
SCC iter. ... 0 min, 0.049 sec
gradient ... 0 min, 0.079 sec
* total energy : -110.8300767 Eh change -0.1472559E-05 Eh
gradient norm : 0.0029129 Eh/α predicted -0.9847072E-05 ( 568.70%)
displ. norm : 0.0134272 α lambda -0.1277690E-04
maximum displ.: 0.0057422 α in ANC's #14, #8, #23, ...
........................................................................
.............................. CYCLE 24 ..............................
........................................................................
1 -112.9317336 -0.112932E+03 0.611E-03 1.58 0.0 T
2 -112.9317337 -0.475631E-07 0.371E-03 1.58 3.1 T
3 -112.9317334 0.276913E-06 0.205E-03 1.58 5.6 T
4 -112.9317337 -0.304712E-06 0.728E-04 1.58 15.9 T
5 -112.9317337 -0.135784E-07 0.374E-04 1.58 30.8 T
SCC iter. ... 0 min, 0.037 sec
gradient ... 0 min, 0.079 sec
* total energy : -110.8300859 Eh change -0.9265377E-05 Eh
gradient norm : 0.0013717 Eh/α predicted -0.6390223E-05 ( -31.03%)
displ. norm : 0.0376694 α lambda -0.7674891E-05
maximum displ.: 0.0175482 α in ANC's #12, #14, #10, ...
........................................................................
.............................. CYCLE 25 ..............................
........................................................................
1 -112.9315833 -0.112932E+03 0.110E-02 1.58 0.0 T
2 -112.9315834 -0.816344E-07 0.661E-03 1.59 1.7 T
3 -112.9315831 0.269685E-06 0.223E-03 1.58 5.2 T
4 -112.9315834 -0.302389E-06 0.859E-04 1.59 13.4 T
5 -112.9315834 -0.644040E-08 0.534E-04 1.59 21.6 T
SCC iter. ... 0 min, 0.034 sec
gradient ... 0 min, 0.079 sec
* total energy : -110.8300913 Eh change -0.5421600E-05 Eh
gradient norm : 0.0008815 Eh/α predicted -0.3840824E-05 ( -29.16%)
displ. norm : 0.0356130 α lambda -0.3106521E-05
maximum displ.: 0.0225941 α in ANC's #12, #10, #13, ...
........................................................................
.............................. CYCLE 26 ..............................
........................................................................
1 -112.9316287 -0.112932E+03 0.940E-03 1.58 0.0 T
2 -112.9316287 -0.155613E-07 0.564E-03 1.58 2.0 T
3 -112.9316283 0.414562E-06 0.219E-03 1.59 5.3 T
4 -112.9316287 -0.448320E-06 0.580E-04 1.58 19.9 T
5 -112.9316287 -0.171886E-08 0.414E-04 1.58 27.9 T
SCC iter. ... 0 min, 0.034 sec
gradient ... 0 min, 0.079 sec
* total energy : -110.8300955 Eh change -0.4173454E-05 Eh
gradient norm : 0.0007146 Eh/α predicted -0.1558765E-05 ( -62.65%)
displ. norm : 0.2367297 α lambda -0.1797021E-04
maximum displ.: 0.1543113 α in ANC's #12, #10, #13, ...
*** GEOMETRY OPTIMIZATION CONVERGED AFTER 26 ITERATIONS ***
------------------------------------------------------------------------
total energy gain : -0.0827454 Eh -51.9235 kcal/mol
total RMSD : 0.3403251 a0 0.1801 Å
total power (kW/mol): -8.3556886 (step) -50.8234 (real)
------------------------------------------------------------------------
ANCopt (total) 0 d, 0 h, 0 min, 4.275 sec
optimizer setup ... 0 min, 0.000 sec ( 0.004%)
model hessian ... 0 min, 0.076 sec ( 1.786%)
ANC generation ... 0 min, 0.009 sec ( 0.210%)
coordinate transformation ... 0 min, 0.002 sec ( 0.045%)
single point calculation ... 0 min, 4.164 sec ( 97.421%)
optimization log ... 0 min, 0.005 sec ( 0.111%)
hessian update ... 0 min, 0.001 sec ( 0.020%)
rational function ... 0 min, 0.004 sec ( 0.097%)
================
final structure:
================
75
xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54)
Ni 0.08243389951932 0.93202350590695 -1.23431320761512
P 1.41953774359064 0.01838535219070 -0.21955334884553
P -1.76133948435919 0.35494822208427 -0.22650396156191
N 1.18062333451608 1.05763915923260 -2.67210265916336
C 2.18681318232175 1.57678154721491 -3.05577192318648
C 3.28827153966392 2.06992644300394 -3.56911887043726
H -0.57581421878519 2.10886060002217 -1.81473143825128
C -3.35903282923318 0.58321019522907 -1.08730548953440
C -2.22089429101956 1.08772572253197 1.37440175567354
C -1.74267641502580 -1.45108125370418 -0.00523527240903
C 2.81873038080783 -0.77460529060656 -1.09622319798032
C 2.28225679054355 1.29873187279262 0.76636458126901
C 1.16448936154582 -1.21951612259804 1.11449796064020
C 2.10189857110589 2.63180541055433 0.41062746313375
C 2.73270855329512 3.63978258909001 1.11843545591404
C 3.55415329450763 3.32313256893040 2.18670509227658
C 3.74264321470163 1.99705883903516 2.54474424155481
C 3.11120050340738 0.98806546902920 1.84174816169329
H 3.25785465830247 -0.04431468530800 2.12907302395787
H 1.45519638965419 2.87541769129398 -0.43193656701326
H 2.58271408580005 4.67142518398834 0.83544337873592
H 4.04886059292670 4.10692521870724 2.74167644628276
H 4.38626883570268 1.74823781752917 3.37655302139205
C -4.24972506916360 -0.45243701683880 -1.34093575431546
C -3.69441130870102 1.88292531512061 -1.45481949215978
C -4.90482724656669 2.14530962876769 -2.06558189793976
C -5.79114361445870 1.10958630775627 -2.31767931872299
C -5.46064937773730 -0.18522601430611 -1.95648549821727
H -6.14877119463682 -0.99471266567653 -2.15385376652177
H -6.73657787728063 1.31125221285506 -2.79911044741859
H -4.00113993121911 -1.46758113471078 -1.06416985495722
H -2.98660167632515 2.67996095503892 -1.26751060204398
H -5.15799832822826 3.15593950025378 -2.35047202590407
C 4.15634026083413 -0.47680689130393 -0.87712448167676
C 5.13887472891231 -1.11548400498868 -1.61494219073649
C 4.79783002229904 -2.05009542018364 -2.57669838843667
C 3.46376106881415 -2.34230428516537 -2.81034636594498
C 2.48213729871796 -1.70371412052569 -2.07858624946513
H 1.43749797042867 -1.90744652652998 -2.27746123130539
H 4.43880080364750 0.26263563588576 -0.14187029039859
H 6.17798767716942 -0.87437516485698 -1.44033626752924
H 5.56903158762298 -2.54157077586189 -3.15175204165230
H 3.19139726082478 -3.06029067109793 -3.57064359476840
C 1.46685241186991 -2.56675733921089 0.95939663951237
C 1.21372198652539 -3.46270352733545 1.98300000510111
C 0.65398380213149 -3.02751472068786 3.17143302628829
C 0.33774337532904 -1.68826132722456 3.33031945846640
C 0.58504700116740 -0.79391246896341 2.30739531923721
H 1.91016390063005 -2.91948180658108 0.03910754975531
H 1.45940394615401 -4.50672253666830 1.85119661393806
H 0.33945605791895 0.25148663423561 2.43986650327150
H 0.46407757523531 -3.72871101507026 3.97091908382513
H -0.10300365601700 -1.33873508323693 4.25338298998218
C -1.29288358217244 -2.13829993805296 -1.13178391239685
C -1.20209713047619 -3.51548581233922 -1.12143423028839
C -1.55395641203173 -4.21544437707507 0.02263714419459
C -1.98946614875890 -3.53535629385116 1.14693587473095
C -2.08523640513556 -2.15380238948944 1.14000774460283
H -2.41158932974728 -1.62966443465771 2.02622946700866
H -1.02188316028882 -1.56408422270446 -2.01545504537687
H -0.85627765750308 -4.04574620057472 -1.99711413362847
H -1.48185820913360 -5.29294747271936 0.03900188721714
H -2.25406949553355 -4.08335006744909 2.03960055712970
C -1.37707539202247 2.04950862557225 1.91750379678035
C -3.40264284572424 0.75689197633458 2.02944210227520
C -3.70646779120143 1.35303653583373 3.23944992568737
C -2.84724429822619 2.29074284421013 3.79173661938138
C -1.68677241055731 2.64788634805710 3.12550196228501
H -0.48148210806518 2.33048997108868 1.37342738492775
H -4.08546432617260 0.04671127208601 1.58365862098257
H -4.62057558521666 1.09163145212929 3.75273987717802
H -3.09115093118787 2.75255764075089 4.73717356257930
H -1.02581604622691 3.39246387390774 3.54492355688228
H 4.23952942820043 1.61830411162928 -3.35280325779415
H 3.26273268779459 2.89524882826764 -4.25532158014204
Bond Distances (Angstroems)
---------------------------
Ni1-P2=1.9111 Ni1-P3=2.1790 Ni1-N4=1.8136 Ni1-H7=1.4680 P2-Ni1=1.9111 P2-C11=1.8317
P2-C12=1.8318 P2-C13=1.8377 P3-Ni1=2.1790 P3-C8=1.8291 P3-C9=1.8196 P3-C10=1.8196
N4-Ni1=1.8136 N4-C5=1.1955 C5-N4=1.1955 C5-C6=1.3115 C6-C5=1.3115 C6-H74=1.0750
C6-H75=1.0736 H7-Ni1=1.4680 C8-P3=1.8291 C8-C24=1.3893 C8-C25=1.3917 C9-P3=1.8196
C9-C64=1.3900 C9-C65=1.3911 C10-P3=1.8196 C10-C54=1.3942 C10-C58=1.3866 C11-P2=1.8317
C11-C34=1.3878 C11-C38=1.3934 C12-P2=1.8318 C12-C14=1.3915 C12-C18=1.3929 C13-P2=1.8377
C13-C44=1.3894 C13-C48=1.3928 C14-C12=1.3915 C14-C15=1.3838 C14-H20=1.0897 C15-C14=1.3838
C15-C16=1.3843 C15-H21=1.0802 C16-C15=1.3843 C16-C17=1.3864 C16-H22=1.0803 C17-C16=1.3864
C17-C18=1.3824 C17-H23=1.0808 C18-C12=1.3929 C18-C17=1.3824 C18-H19=1.0816 H19-C18=1.0816
H20-C14=1.0897 H21-C15=1.0802 H22-C16=1.0803 H23-C17=1.0808 C24-C8=1.3893 C24-C28=1.3844
C24-H31=1.0812 C25-C8=1.3917 C25-C26=1.3809 C25-H32=1.0823 C26-C25=1.3809 C26-C27=1.3863
C26-H33=1.0801 C27-C26=1.3863 C27-C28=1.3843 C27-H30=1.0799 C28-C24=1.3844 C28-C27=1.3843
C28-H29=1.0806 H29-C28=1.0806 H30-C27=1.0799 H31-C24=1.0812 H32-C25=1.0823 H33-C26=1.0801
C34-C11=1.3878 C34-C35=1.3848 C34-H40=1.0804 C35-C34=1.3848 C35-C36=1.3838 C35-H41=1.0809
C36-C35=1.3838 C36-C37=1.3855 C36-H42=1.0803 C37-C36=1.3855 C37-C38=1.3809 C37-H43=1.0806
C38-C11=1.3934 C38-C37=1.3809 C38-H39=1.0827 H39-C38=1.0827 H40-C34=1.0804 H41-C35=1.0809
H42-C36=1.0803 H43-C37=1.0806 C44-C13=1.3894 C44-C45=1.3837 C44-H49=1.0807 C45-C44=1.3837
C45-C46=1.3839 C45-H50=1.0806 C46-C45=1.3839 C46-C47=1.3852 C46-H52=1.0802 C47-C46=1.3852
C47-C48=1.3811 C47-H53=1.0810 C48-C13=1.3928 C48-C47=1.3811 C48-H51=1.0820 H49-C44=1.0807
H50-C45=1.0806 H51-C48=1.0820 H52-C46=1.0802 H53-C47=1.0810 C54-C10=1.3942 C54-C55=1.3802
C54-H60=1.0881 C55-C54=1.3802 C55-C56=1.3866 C55-H61=1.0805 C56-C55=1.3866 C56-C57=1.3843
C56-H62=1.0800 C57-C56=1.3843 C57-C58=1.3849 C57-H63=1.0804 C58-C10=1.3866 C58-C57=1.3849
C58-H59=1.0801 H59-C58=1.0801 H60-C54=1.0881 H61-C55=1.0805 H62-C56=1.0800 H63-C57=1.0804
C64-C9=1.3900 C64-C68=1.3832 C64-H69=1.0849 C65-C9=1.3911 C65-C66=1.3827 C65-H70=1.0814
C66-C65=1.3827 C66-C67=1.3866 C66-H71=1.0805 C67-C66=1.3866 C67-C68=1.3850 C67-H72=1.0801
C68-C64=1.3832 C68-C67=1.3850 C68-H73=1.0804 H69-C64=1.0849 H70-C65=1.0814 H71-C66=1.0805
H72-C67=1.0801 H73-C68=1.0804 H74-C6=1.0750 H75-C6=1.0736
C H Rav=1.0810 sigma=0.0028 Rmin=1.0736 Rmax=1.0897 32
C C Rav=1.3842 sigma=0.0127 Rmin=1.3115 Rmax=1.3942 37
N C Rav=1.1955 sigma=0.0000 Rmin=1.1955 Rmax=1.1955 1
P C Rav=1.8283 sigma=0.0066 Rmin=1.8196 Rmax=1.8377 6
Ni H Rav=1.4680 sigma=0.0000 Rmin=1.4680 Rmax=1.4680 1
Ni N Rav=1.8136 sigma=0.0000 Rmin=1.8136 Rmax=1.8136 1
Ni P Rav=2.0451 sigma=0.1340 Rmin=1.9111 Rmax=2.1790 2
selected bond angles (degree)
--------------------
P3-Ni1-P2=102.70 N4-Ni1-P2= 91.74 N4-Ni1-P3=153.82 H7-Ni1-P2=155.08
H7-Ni1-P3= 90.90 H7-Ni1-N4= 84.41 C11-P2-Ni1=119.16 C12-P2-Ni1=106.33
C12-P2-C11=101.56 C13-P2-Ni1=127.62 C13-P2-C11= 99.31 C13-P2-C12= 98.36
C8-P3-Ni1=119.23 C9-P3-Ni1=120.93 C9-P3-C8= 98.23 C10-P3-Ni1=108.08
C10-P3-C8=100.96 C10-P3-C9=107.18 C5-N4-Ni1=142.58 C6-C5-N4=174.76
H74-C6-C5=120.43 H75-C6-C5=121.28 H75-C6-H74=118.20 C24-C8-P3=123.56
C25-C8-P3=116.83 C25-C8-C24=119.57 C64-C9-P3=117.98 C65-C9-P3=122.21
C65-C9-C64=119.76 C54-C10-P3=113.22 C58-C10-P3=126.93 C58-C10-C54=119.82
selected dihedral angles (degree)
---------------------------------
C11-P2-Ni1-P3=139.31 C11-P2-Ni1-N4=341.31 C11-P2-Ni1-H7=260.86 C12-P2-Ni1-P3=253.05
C12-P2-Ni1-N4= 95.06 C12-P2-Ni1-H7= 14.61 C13-P2-Ni1-P3= 7.71 C13-P2-Ni1-N4=209.71
C13-P2-Ni1-H7=129.26 C8-P3-Ni1-P2=197.18 C8-P3-Ni1-N4=319.11 C8-P3-Ni1-H7= 38.22
C9-P3-Ni1-P2= 75.40 C9-P3-Ni1-N4=197.33 C9-P3-Ni1-H7=276.45 C10-P3-Ni1-P2=311.50
C10-P3-Ni1-N4= 73.43 C10-P3-Ni1-H7=152.55 C5-N4-Ni1-P2=292.76 C5-N4-Ni1-P3=168.69
C5-N4-Ni1-H7= 88.08 C6-C5-N4-Ni1=166.95 H74-C6-C5-N4=274.78 H75-C6-C5-N4= 91.35
C24-C8-P3-Ni1=122.01 C24-C8-P3-C9=254.55 C24-C8-P3-C10= 3.93 C25-C8-P3-Ni1=299.71
C25-C8-P3-C9= 72.25 C25-C8-P3-C10=181.64 C64-C9-P3-Ni1= 1.55 C64-C9-P3-C8=230.10
C64-C9-P3-C10=125.88 C65-C9-P3-Ni1=178.82 C65-C9-P3-C8= 47.37 C65-C9-P3-C10=303.15
C54-C10-P3-Ni1=316.97 C54-C10-P3-C8= 82.88 C54-C10-P3-C9=185.14 C58-C10-P3-Ni1=135.15
C58-C10-P3-C8=261.06 C58-C10-P3-C9= 3.33
-------------------------------------------------
| Final Singlepoint |
-------------------------------------------------
...................................................
: SETUP :
:.................................................:
: # basis functions 219 :
: # atomic orbitals 216 :
: # shells 120 :
: # electrons 210 :
: max. iterations 250 :
: Hamiltonian GFN2-xTB :
: restarted? false :
: GBSA solvation false :
: PC potential false :
: electronic temp. 300.0000000 K :
: accuracy 1.0000000 :
: -> integral cutoff 0.2500000E+02 :
: -> integral neglect 0.1000000E-07 :
: -> SCF convergence 0.1000000E-05 Eh :
: -> wf. convergence 0.1000000E-03 e :
: Broyden damping 0.4000000 :
...................................................
iter E dE RMSdq gap omega full diag
1 -112.9316287 -0.112932E+03 0.157E-04 1.58 0.0 T
2 -112.9316287 -0.103029E-09 0.118E-04 1.58 97.9 T
3 -112.9316287 -0.372467E-10 0.865E-05 1.58 133.4 T
*** convergence criteria satisfied after 3 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6805059 -18.5175
... ... ... ...
99 2.0000 -0.3854036 -10.4874
100 2.0000 -0.3739565 -10.1759
101 2.0000 -0.3539022 -9.6302
102 2.0000 -0.3492244 -9.5029
103 2.0000 -0.3472479 -9.4491
104 2.0000 -0.3461480 -9.4192
105 2.0000 -0.3160677 -8.6006 (HOMO)
106 -0.2578338 -7.0160 (LUMO)
107 -0.2493558 -6.7853
108 -0.2450857 -6.6691
109 -0.2434016 -6.6233
110 -0.2372817 -6.4568
... ... ...
216 3.9843175 108.4188
-------------------------------------------------------------
HL-Gap 0.0582338 Eh 1.5846 eV
Fermi-level -0.2869507 Eh -7.8083 eV
SCC (total) 0 d, 0 h, 0 min, 0.128 sec
SCC setup ... 0 min, 0.001 sec ( 0.508%)
Dispersion ... 0 min, 0.001 sec ( 1.024%)
classical contributions ... 0 min, 0.000 sec ( 0.287%)
integral evaluation ... 0 min, 0.023 sec ( 17.796%)
iterations ... 0 min, 0.021 sec ( 16.604%)
molecular gradient ... 0 min, 0.081 sec ( 63.114%)
printout ... 0 min, 0.001 sec ( 0.658%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -110.830095516537 Eh ::
:: gradient norm 0.000712094797 Eh/a0 ::
:: HOMO-LUMO gap 1.584622725182 eV ::
::.................................................::
:: SCC energy -112.931628743500 Eh ::
:: -> isotropic ES 0.036815851176 Eh ::
:: -> anisotropic ES 0.009160544751 Eh ::
:: -> anisotropic XC 0.066923398360 Eh ::
:: -> dispersion -0.129664944084 Eh ::
:: repulsion energy 2.048761886674 Eh ::
:: add. restraining 0.046642993177 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
========================================================================
RELAXED SCAN
------------------------------------------------------------------------
output written to xtbscan.log
scaning constraint 1
... step 1 ...
current energy: -110.86583242
bias energy: 0.00000847
unbiased energy: -110.86584089
... step 2 ...
current energy: -110.86589555
bias energy: 0.00000458
unbiased energy: -110.86590012
... step 3 ...
current energy: -110.86595028
bias energy: 0.00000463
unbiased energy: -110.86595491
... step 4 ...
current energy: -110.86598896
bias energy: 0.00000030
unbiased energy: -110.86598926
... step 5 ...
current energy: -110.86603091
bias energy: 0.00000269
unbiased energy: -110.86603360
... step 6 ...
current energy: -110.86605678
bias energy: 0.00000007
unbiased energy: -110.86605685
... step 7 ...
current energy: -110.86607805
bias energy: 0.00000017
unbiased energy: -110.86607823
... step 8 ...
current energy: -110.86608873
bias energy: 0.00000004
unbiased energy: -110.86608877
... step 9 ...
current energy: -110.86609041
bias energy: 0.00000010
unbiased energy: -110.86609051
... step 10 ...
current energy: -110.86611645
bias energy: 0.00000015
unbiased energy: -110.86611660
... step 11 ...
current energy: -110.86610317
bias energy: 0.00000063
unbiased energy: -110.86610379
... step 12 ...
current energy: -110.86607402
bias energy: 0.00000648
unbiased energy: -110.86608050
... step 13 ...
current energy: -110.86604062
bias energy: 0.00000452
unbiased energy: -110.86604514
... step 14 ...
current energy: -110.86648668
bias energy: 0.00000058
unbiased energy: -110.86648726
... step 15 ...
current energy: -110.86646184
bias energy: 0.00000540
unbiased energy: -110.86646724
... step 16 ...
current energy: -110.86641268
bias energy: 0.00000807
unbiased energy: -110.86642075
... step 17 ...
current energy: -110.86633805
bias energy: 0.00002113
unbiased energy: -110.86635918
... step 18 ...
current energy: -110.86624297
bias energy: 0.00002355
unbiased energy: -110.86626652
... step 19 ...
current energy: -110.86612561
bias energy: 0.00003676
unbiased energy: -110.86616237
... step 20 ...
current energy: -110.86597502
bias energy: 0.00004846
unbiased energy: -110.86602347
... step 21 ...
current energy: -110.86580463
bias energy: 0.00007760
unbiased energy: -110.86588223
... step 22 ...
current energy: -110.86560883
bias energy: 0.00009223
unbiased energy: -110.86570106
... step 23 ...
current energy: -110.86538807
bias energy: 0.00011493
unbiased energy: -110.86550300
... step 24 ...
current energy: -110.86514515
bias energy: 0.00013774
unbiased energy: -110.86528290
... step 25 ...
current energy: -110.86498377
bias energy: 0.00009571
unbiased energy: -110.86507948
... step 26 ...
current energy: -110.86476947
bias energy: 0.00010108
unbiased energy: -110.86487055
... step 27 ...
current energy: -110.87953492
bias energy: 0.00092248
unbiased energy: -110.88045739
... step 28 ...
current energy: -110.88021360
bias energy: 0.00091144
unbiased energy: -110.88112504
... step 29 ...
current energy: -110.88090646
bias energy: 0.00095741
unbiased energy: -110.88186387
... step 30 ...
current energy: -110.88160377
bias energy: 0.00100700
unbiased energy: -110.88261077
... step 31 ...
current energy: -110.88230953
bias energy: 0.00101667
unbiased energy: -110.88332619
... step 32 ...
current energy: -110.88302816
bias energy: 0.00101390
unbiased energy: -110.88404206
... step 33 ...
current energy: -110.88374650
bias energy: 0.00101747
unbiased energy: -110.88476397
... step 34 ...
current energy: -110.88447951
bias energy: 0.00103736
unbiased energy: -110.88551687
... step 35 ...
current energy: -110.88521482
bias energy: 0.00105967
unbiased energy: -110.88627449
... step 36 ...
current energy: -110.88595189
bias energy: 0.00106784
unbiased energy: -110.88701973
... step 37 ...
current energy: -110.88668738
bias energy: 0.00108376
unbiased energy: -110.88777113
... step 38 ...
current energy: -110.88742122
bias energy: 0.00104967
unbiased energy: -110.88847089
... step 39 ...
current energy: -110.88818236
bias energy: 0.00109340
unbiased energy: -110.88927576
... step 40 ...
current energy: -110.88891350
bias energy: 0.00106368
unbiased energy: -110.88997718
... step 41 ...
current energy: -110.88963368
bias energy: 0.00104592
unbiased energy: -110.89067960
... step 42 ...
current energy: -110.89034622
bias energy: 0.00101636
unbiased energy: -110.89136258
... step 43 ...
current energy: -110.89105655
bias energy: 0.00095499
unbiased energy: -110.89201154
... step 44 ...
current energy: -110.89175179
bias energy: 0.00094527
unbiased energy: -110.89269707
... step 45 ...
current energy: -110.89242761
bias energy: 0.00088858
unbiased energy: -110.89331619
... step 46 ...
current energy: -110.89309413
bias energy: 0.00085685
unbiased energy: -110.89395098
... step 47 ...
current energy: -110.89374003
bias energy: 0.00082938
unbiased energy: -110.89456941
... step 48 ...
current energy: -110.89436827
bias energy: 0.00076695
unbiased energy: -110.89513522
... step 49 ...
current energy: -110.89497349
bias energy: 0.00071889
unbiased energy: -110.89569238
... step 50 ...
current energy: -110.89555413
bias energy: 0.00062785
unbiased energy: -110.89618198
... step 51 ...
current energy: -110.89611842
bias energy: 0.00058800
unbiased energy: -110.89670642
... step 52 ...
current energy: -110.89665006
bias energy: 0.00054501
unbiased energy: -110.89719506
... step 53 ...
current energy: -110.89715502
bias energy: 0.00048490
unbiased energy: -110.89763992
... step 54 ...
current energy: -110.89762876
bias energy: 0.00042460
unbiased energy: -110.89805336
... step 55 ...
current energy: -110.89807406
bias energy: 0.00034141
unbiased energy: -110.89841547
... step 56 ...
current energy: -110.89848614
bias energy: 0.00029722
unbiased energy: -110.89878336
... step 57 ...
current energy: -110.89886349
bias energy: 0.00025052
unbiased energy: -110.89911401
... step 58 ...
current energy: -110.89920456
bias energy: 0.00019886
unbiased energy: -110.89940342
... step 59 ...
current energy: -110.89949776
bias energy: 0.00015430
unbiased energy: -110.89965206
... step 60 ...
current energy: -110.89974894
bias energy: 0.00010980
unbiased energy: -110.89985874
... step 61 ...
current energy: -110.89995653
bias energy: 0.00007186
unbiased energy: -110.90002838
... step 62 ...
current energy: -110.90011831
bias energy: 0.00003990
unbiased energy: -110.90015821
... step 63 ...
current energy: -110.90023161
bias energy: 0.00001581
unbiased energy: -110.90024741
... step 64 ...
current energy: -110.90033715
bias energy: 0.00000355
unbiased energy: -110.90034070
... step 65 ...
current energy: -110.90035082
bias energy: 0.00000079
unbiased energy: -110.90035161
... step 66 ...
current energy: -110.90029821
bias energy: 0.00001682
unbiased energy: -110.90031503
... step 67 ...
current energy: -110.90018053
bias energy: 0.00004048
unbiased energy: -110.90022101
... step 68 ...
current energy: -110.90000385
bias energy: 0.00010016
unbiased energy: -110.90010401
... step 69 ...
current energy: -110.89979518
bias energy: 0.00016115
unbiased energy: -110.89995634
... step 70 ...
current energy: -110.89947703
bias energy: 0.00027415
unbiased energy: -110.89975119
... step 71 ...
current energy: -110.89906931
bias energy: 0.00042438
unbiased energy: -110.89949369
... step 72 ...
current energy: -110.89857132
bias energy: 0.00061508
unbiased energy: -110.89918640
... step 73 ...
current energy: -110.89797953
bias energy: 0.00085353
unbiased energy: -110.89883306
... step 74 ...
current energy: -110.89728970
bias energy: 0.00114469
unbiased energy: -110.89843439
... step 75 ...
current energy: -110.89649629
bias energy: 0.00149596
unbiased energy: -110.89799225
... step 76 ...
current energy: -110.89559505
bias energy: 0.00191347
unbiased energy: -110.89750851
... step 77 ...
current energy: -110.89461062
bias energy: 0.00235075
unbiased energy: -110.89696137
... step 78 ...
current energy: -110.89347408
bias energy: 0.00287231
unbiased energy: -110.89634639
... step 79 ...
current energy: -110.89221670
bias energy: 0.00358964
unbiased energy: -110.89580634
... step 80 ...
current energy: -110.89082278
bias energy: 0.00437629
unbiased energy: -110.89519907
... step 81 ...
current energy: -110.88929585
bias energy: 0.00524257
unbiased energy: -110.89453842
... step 82 ...
current energy: -110.88762819
bias energy: 0.00620076
unbiased energy: -110.89382895
... step 83 ...
current energy: -110.88582047
bias energy: 0.00726381
unbiased energy: -110.89308428
... step 84 ...
current energy: -110.88386381
bias energy: 0.00843781
unbiased energy: -110.89230162
... step 85 ...
current energy: -110.88175265
bias energy: 0.00967128
unbiased energy: -110.89142393
... step 86 ...
current energy: -110.87949743
bias energy: 0.01117199
unbiased energy: -110.89066942
... step 87 ...
current energy: -110.87707971
bias energy: 0.01273431
unbiased energy: -110.88981402
... step 88 ...
current energy: -110.87450381
bias energy: 0.01441755
unbiased energy: -110.88892136
... step 89 ...
current energy: -110.87175965
bias energy: 0.01622771
unbiased energy: -110.88798736
... step 90 ...
current energy: -110.86885223
bias energy: 0.01826437
unbiased energy: -110.88711660
... step 91 ...
current energy: -110.86577864
bias energy: 0.02037846
unbiased energy: -110.88615710
... step 92 ...
current energy: -110.86253042
bias energy: 0.02263612
unbiased energy: -110.88516654
... step 93 ...
current energy: -110.85910845
bias energy: 0.02506421
unbiased energy: -110.88417266
... step 94 ...
current energy: -110.85550710
bias energy: 0.02775487
unbiased energy: -110.88326197
... step 95 ...
current energy: -110.85172930
bias energy: 0.03040747
unbiased energy: -110.88213677
... step 96 ...
current energy: -110.84777214
bias energy: 0.03334534
unbiased energy: -110.88111748
... step 97 ...
current energy: -110.84363053
bias energy: 0.03644518
unbiased energy: -110.88007571
... step 98 ...
current energy: -110.83930502
bias energy: 0.03966587
unbiased energy: -110.87897090
... step 99 ...
current energy: -110.83479247
bias energy: 0.04312010
unbiased energy: -110.87791257
... step 100 ...
current energy: -110.83009214
bias energy: 0.04668261
unbiased energy: -110.87677476
-------------------------------------------------
| Property Printout |
-------------------------------------------------
* Orbital Energies and Occupations
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6805629 -18.5191
... ... ... ...
93 2.0000 -0.4074830 -11.0882
94 2.0000 -0.4039050 -10.9908
95 2.0000 -0.4030549 -10.9677
96 2.0000 -0.4016241 -10.9287
97 2.0000 -0.3978442 -10.8259
98 2.0000 -0.3955117 -10.7624
99 2.0000 -0.3853675 -10.4864
100 2.0000 -0.3735741 -10.1655
101 2.0000 -0.3538391 -9.6285
102 2.0000 -0.3491365 -9.5005
103 2.0000 -0.3476189 -9.4592
104 2.0000 -0.3460603 -9.4168
105 2.0000 -0.3155861 -8.5875 (HOMO)
106 -0.2572100 -6.9990 (LUMO)
107 -0.2496247 -6.7926
108 -0.2450350 -6.6677
109 -0.2436221 -6.6293
110 -0.2377104 -6.4684
111 -0.2364525 -6.4342
112 -0.2344120 -6.3787
113 -0.2306019 -6.2750
114 -0.2285353 -6.2188
115 -0.2277931 -6.1986
116 -0.2262226 -6.1558
... ... ...
216 4.0092529 109.0973
-------------------------------------------------------------
HL-Gap 0.0583761 Eh 1.5885 eV
Fermi-level -0.2863980 Eh -7.7933 eV
# Z covCN q C6AA α(0)
1 28 Ni 3.584 -0.579 195.705 28.865
2 15 P 4.397 0.123 154.864 22.354
3 15 P 4.382 0.127 154.711 22.343
4 7 N 1.811 -0.092 23.778 7.224
5 6 C 1.898 0.086 28.959 8.691
6 6 C 2.834 -0.157 32.048 9.277
7 1 H 0.897 -0.014 3.318 2.850
8 6 C 2.919 0.011 27.767 8.641
9 6 C 2.919 0.007 27.858 8.655
10 6 C 2.920 0.011 27.780 8.643
11 6 C 2.917 0.008 27.842 8.653
12 6 C 2.918 0.010 27.799 8.646
13 6 C 2.916 -0.004 28.135 8.698
14 6 C 3.010 -0.015 28.366 8.737
15 6 C 2.918 -0.030 28.744 8.792
16 6 C 2.920 -0.027 28.682 8.782
17 6 C 2.919 -0.030 28.740 8.791
18 6 C 2.968 -0.028 28.688 8.785
19 1 H 0.925 0.031 2.575 2.509
20 1 H 0.924 0.090 1.883 2.146
21 1 H 0.926 0.036 2.496 2.471
22 1 H 0.926 0.032 2.557 2.500
23 1 H 0.926 0.030 2.586 2.515
24 6 C 2.966 -0.027 28.679 8.784
25 6 C 3.024 -0.021 28.495 8.756
26 6 C 2.919 -0.026 28.641 8.776
27 6 C 2.920 -0.026 28.662 8.779
28 6 C 2.920 -0.028 28.694 8.784
29 1 H 0.926 0.035 2.518 2.481
30 1 H 0.926 0.036 2.496 2.471
31 1 H 0.926 0.034 2.533 2.489
32 1 H 0.925 0.057 2.237 2.339
33 1 H 0.926 0.039 2.456 2.451
34 6 C 2.963 -0.028 28.695 8.787
35 6 C 2.920 -0.028 28.709 8.787
36 6 C 2.920 -0.028 28.692 8.784
37 6 C 2.918 -0.029 28.716 8.788
38 6 C 3.024 -0.018 28.424 8.745
39 1 H 0.925 0.053 2.288 2.365
40 1 H 0.926 0.031 2.573 2.508
41 1 H 0.926 0.029 2.598 2.521
42 1 H 0.926 0.031 2.578 2.511
43 1 H 0.926 0.032 2.564 2.504
44 6 C 2.971 -0.030 28.735 8.793
45 6 C 2.920 -0.029 28.724 8.789
46 6 C 2.920 -0.029 28.736 8.791
47 6 C 2.919 -0.030 28.750 8.793
48 6 C 3.001 -0.026 28.639 8.779
49 1 H 0.926 0.034 2.537 2.491
50 1 H 0.926 0.029 2.606 2.524
51 1 H 0.925 0.033 2.538 2.491
52 1 H 0.926 0.029 2.598 2.521
53 1 H 0.926 0.026 2.644 2.543
54 6 C 3.076 -0.013 28.250 8.714
55 6 C 2.917 -0.027 28.684 8.783
56 6 C 2.921 -0.027 28.681 8.782
57 6 C 2.921 -0.027 28.675 8.781
58 6 C 2.953 -0.028 28.708 8.788
59 1 H 0.926 0.033 2.538 2.491
60 1 H 0.925 0.080 1.974 2.197
61 1 H 0.926 0.036 2.502 2.474
62 1 H 0.926 0.033 2.539 2.492
63 1 H 0.926 0.031 2.568 2.506
64 6 C 3.013 -0.018 28.448 8.749
65 6 C 2.980 -0.026 28.646 8.779
66 6 C 2.919 -0.028 28.691 8.784
67 6 C 2.920 -0.025 28.630 8.774
68 6 C 2.918 -0.028 28.692 8.784
69 1 H 0.925 0.060 2.199 2.319
70 1 H 0.925 0.039 2.468 2.456
71 1 H 0.926 0.036 2.505 2.475
72 1 H 0.926 0.037 2.494 2.470
73 1 H 0.926 0.036 2.498 2.472
74 1 H 0.926 0.032 2.559 2.501
75 1 H 0.926 0.041 2.429 2.437
Mol. C6AA /au·bohr⁶ : 89179.026674
Mol. C8AA /au·bohr⁸ : 2581952.695889
Mol. α(0) /au : 495.502531
Wiberg/Mayer (AO) data.
largest (>0.10) Wiberg bond orders for each atom
---------------------------------------------------------------------------
# Z sym total # sym WBO # sym WBO # sym WBO
---------------------------------------------------------------------------
1 28 Ni 3.905 -- 4 N 0.911 2 P 0.844 3 P 0.791
7 H 0.784 6 C 0.117
2 15 P 4.322 -- 12 C 0.975 11 C 0.971 13 C 0.969
1 Ni 0.844
3 15 P 4.261 -- 9 C 0.986 10 C 0.984 8 C 0.975
1 Ni 0.791
4 7 N 3.463 -- 5 C 2.134 1 Ni 0.911 6 C 0.138
5 6 C 3.949 -- 4 N 2.134 6 C 1.680
6 6 C 3.893 -- 5 C 1.680 75 H 0.947 74 H 0.946
4 N 0.138 1 Ni 0.117
7 1 H 0.993 -- 1 Ni 0.784
8 6 C 3.982 -- 24 C 1.398 25 C 1.383 3 P 0.975
27 C 0.105
9 6 C 3.977 -- 64 C 1.395 65 C 1.385 3 P 0.986
67 C 0.105
10 6 C 3.978 -- 58 C 1.401 54 C 1.373 3 P 0.984
56 C 0.106
11 6 C 3.979 -- 34 C 1.404 38 C 1.381 2 P 0.971
36 C 0.107
12 6 C 3.983 -- 14 C 1.395 18 C 1.382 2 P 0.975
16 C 0.106
13 6 C 3.979 -- 44 C 1.399 48 C 1.384 2 P 0.969
46 C 0.106
14 6 C 3.988 -- 15 C 1.438 12 C 1.395 20 H 0.901
17 C 0.107
15 6 C 3.991 -- 16 C 1.442 14 C 1.438 21 H 0.970
18 C 0.110
16 6 C 3.984 -- 15 C 1.442 17 C 1.429 22 H 0.971
12 C 0.106
17 6 C 3.990 -- 18 C 1.452 16 C 1.429 23 H 0.970
14 C 0.107
18 6 C 3.991 -- 17 C 1.452 12 C 1.382 19 H 0.963
15 C 0.110
19 1 H 0.999 -- 18 C 0.963
20 1 H 0.992 -- 14 C 0.901
21 1 H 0.998 -- 15 C 0.970
22 1 H 0.998 -- 16 C 0.971
23 1 H 0.999 -- 17 C 0.970
24 6 C 3.988 -- 28 C 1.438 8 C 1.398 31 H 0.961
26 C 0.107
25 6 C 3.988 -- 26 C 1.456 8 C 1.383 32 H 0.951
28 C 0.110
26 6 C 3.990 -- 25 C 1.456 27 C 1.428 33 H 0.969
24 C 0.107
27 6 C 3.986 -- 28 C 1.442 26 C 1.428 30 H 0.971
8 C 0.105
28 6 C 3.990 -- 27 C 1.442 24 C 1.438 29 H 0.969
25 C 0.110
29 1 H 0.998 -- 28 C 0.969
30 1 H 0.998 -- 27 C 0.971
31 1 H 0.999 -- 24 C 0.961
32 1 H 0.996 -- 25 C 0.951
33 1 H 0.998 -- 26 C 0.969
34 6 C 3.991 -- 35 C 1.437 11 C 1.404 40 H 0.960
37 C 0.108
35 6 C 3.991 -- 36 C 1.443 34 C 1.437 41 H 0.970
38 C 0.110
36 6 C 3.990 -- 35 C 1.443 37 C 1.429 42 H 0.971
11 C 0.107
37 6 C 3.991 -- 38 C 1.453 36 C 1.429 43 H 0.970
34 C 0.108
38 6 C 3.990 -- 37 C 1.453 11 C 1.381 39 H 0.949
35 C 0.110
39 1 H 0.997 -- 38 C 0.949
40 1 H 0.999 -- 34 C 0.960
41 1 H 0.999 -- 35 C 0.970
42 1 H 0.998 -- 36 C 0.971
43 1 H 0.998 -- 37 C 0.970
44 6 C 3.989 -- 45 C 1.442 13 C 1.399 49 H 0.958
47 C 0.106
45 6 C 3.990 -- 44 C 1.442 46 C 1.439 50 H 0.970
48 C 0.109
46 6 C 3.986 -- 45 C 1.439 47 C 1.430 52 H 0.971
13 C 0.106
47 6 C 3.991 -- 48 C 1.452 46 C 1.430 53 H 0.970
44 C 0.106
48 6 C 3.991 -- 47 C 1.452 13 C 1.384 51 H 0.951
45 C 0.109
49 1 H 0.999 -- 44 C 0.958
50 1 H 0.998 -- 45 C 0.970
51 1 H 0.999 -- 48 C 0.951
52 1 H 0.998 -- 46 C 0.971
53 1 H 0.999 -- 47 C 0.970
54 6 C 3.988 -- 55 C 1.454 10 C 1.373 60 H 0.919
57 C 0.109
55 6 C 3.989 -- 54 C 1.454 56 C 1.426 61 H 0.969
58 C 0.106
56 6 C 3.987 -- 57 C 1.442 55 C 1.426 62 H 0.971
10 C 0.106
57 6 C 3.990 -- 56 C 1.442 58 C 1.436 63 H 0.970
54 C 0.109
58 6 C 3.988 -- 57 C 1.436 10 C 1.401 59 H 0.961
55 C 0.106
59 1 H 0.999 -- 58 C 0.961
60 1 H 0.993 -- 54 C 0.919
61 1 H 0.998 -- 55 C 0.969
62 1 H 0.998 -- 56 C 0.971
63 1 H 0.998 -- 57 C 0.970
64 6 C 3.988 -- 68 C 1.439 9 C 1.395 69 H 0.942
66 C 0.107
65 6 C 3.990 -- 66 C 1.451 9 C 1.385 70 H 0.962
68 C 0.110
66 6 C 3.990 -- 65 C 1.451 67 C 1.430 71 H 0.969
64 C 0.107
67 6 C 3.986 -- 68 C 1.441 66 C 1.430 72 H 0.971
9 C 0.105
68 6 C 3.991 -- 67 C 1.441 64 C 1.439 73 H 0.970
65 C 0.110
69 1 H 0.996 -- 64 C 0.942
70 1 H 0.998 -- 65 C 0.962
71 1 H 0.998 -- 66 C 0.969
72 1 H 0.998 -- 67 C 0.971
73 1 H 0.998 -- 68 C 0.970
74 1 H 0.998 -- 6 C 0.946
75 1 H 0.996 -- 6 C 0.947
---------------------------------------------------------------------------
Topologies differ in total number of bonds
Writing topology from bond orders to xtbtopo.mol
molecular dipole:
x y z tot (Debye)
q only: -1.107 -0.604 1.632
full: -0.618 -1.086 2.262 6.568
molecular quadrupole (traceless):
xx xy yy xz yz zz
q only: 8.590 -2.751 2.567 3.298 10.234 -11.156
q+dip: 9.001 1.176 5.849 -0.734 14.205 -14.850
full: 11.380 -0.304 2.644 0.791 12.689 -14.024
-------------------------------------------------
| Geometry Summary |
-------------------------------------------------
molecular mass/u : 624.3175833
center of mass at/Å : -0.0061464 0.0166380 -0.0078020
moments of inertia/u·Å² : 0.4754307E+04 0.7162377E+04 0.7377913E+04
rotational constants/cm⁻¹ : 0.3545760E-02 0.2353636E-02 0.2284878E-02
* 79 selected distances
# Z # Z value/Å
1 28 Ni 2 15 P 1.9113211
1 28 Ni 3 15 P 2.1808226 (max)
1 28 Ni 4 7 N 1.8152402
4 7 N 5 6 C 1.1954154
5 6 C 6 6 C 1.3114779
3 15 P 8 6 C 1.8284185
3 15 P 9 6 C 1.8197785
3 15 P 10 6 C 1.8189466
2 15 P 11 6 C 1.8320466
2 15 P 12 6 C 1.8310798
2 15 P 13 6 C 1.8379262
12 6 C 14 6 C 1.3918407
14 6 C 15 6 C 1.3837482
15 6 C 16 6 C 1.3844608
16 6 C 17 6 C 1.3864315
12 6 C 18 6 C 1.3925775
17 6 C 18 6 C 1.3825067
18 6 C 19 1 H 1.0815456
14 6 C 20 1 H 1.0908369
15 6 C 21 1 H 1.0802011
16 6 C 22 1 H 1.0802952
17 6 C 23 1 H 1.0807586
8 6 C 24 6 C 1.3887754
8 6 C 25 6 C 1.3918381
25 6 C 26 6 C 1.3807803
26 6 C 27 6 C 1.3864201
24 6 C 28 6 C 1.3846747
27 6 C 28 6 C 1.3840315
28 6 C 29 1 H 1.0805308
27 6 C 30 1 H 1.0800307
24 6 C 31 1 H 1.0810627
25 6 C 32 1 H 1.0824280
26 6 C 33 1 H 1.0800394
11 6 C 34 6 C 1.3876766
34 6 C 35 6 C 1.3847808
35 6 C 36 6 C 1.3837256
36 6 C 37 6 C 1.3856385
11 6 C 38 6 C 1.3935815
37 6 C 38 6 C 1.3808273
38 6 C 39 1 H 1.0827499
34 6 C 40 1 H 1.0804031
35 6 C 41 1 H 1.0808701
36 6 C 42 1 H 1.0803114
37 6 C 43 1 H 1.0805416
13 6 C 44 6 C 1.3895497
44 6 C 45 6 C 1.3835356
45 6 C 46 6 C 1.3839008
46 6 C 47 6 C 1.3851064
13 6 C 48 6 C 1.3926881
47 6 C 48 6 C 1.3811117
44 6 C 49 1 H 1.0806138
45 6 C 50 1 H 1.0805890
48 6 C 51 1 H 1.0817626
46 6 C 52 1 H 1.0802124
47 6 C 53 1 H 1.0809545
10 6 C 54 6 C 1.3945796
54 6 C 55 6 C 1.3802647
55 6 C 56 6 C 1.3867516
56 6 C 57 6 C 1.3843154
10 6 C 58 6 C 1.3864115
57 6 C 58 6 C 1.3849497
58 6 C 59 1 H 1.0801324
54 6 C 60 1 H 1.0900096
55 6 C 61 1 H 1.0805501
56 6 C 62 1 H 1.0800826
57 6 C 63 1 H 1.0803246
9 6 C 64 6 C 1.3900738
9 6 C 65 6 C 1.3911332
65 6 C 66 6 C 1.3826262
66 6 C 67 6 C 1.3866268
64 6 C 68 6 C 1.3833335
67 6 C 68 6 C 1.3848805
64 6 C 69 1 H 1.0843221
65 6 C 70 1 H 1.0813814
66 6 C 71 1 H 1.0804722
67 6 C 72 1 H 1.0801191
68 6 C 73 1 H 1.0803585
6 6 C 74 1 H 1.0750755
6 6 C 75 1 H 1.0739769 (min)
* 6 distinct bonds (by element types)
Z Z # av. dist./Å max./Å min./Å
1 H 6 C 32 1.0810482 1.0908369 1.0739769
6 C 6 C 37 1.3842603 1.3945796 1.3114779
6 C 7 N 1 1.1954154 1.1954154 1.1954154
6 C 15 P 6 1.8280327 1.8379262 1.8189466
7 N 28 Ni 1 1.8152402 1.8152402 1.8152402
15 P 28 Ni 2 2.0460719 2.1808226 1.9113211
optimized geometry written to: xtbopt.xyz
-------------------------------------------------
| TOTAL ENERGY -110.830095516537 Eh |
| GRADIENT NORM 0.000712094797 Eh/α |
| HOMO-LUMO GAP 1.588494907211 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/07/12 at 22:05:58.543
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 2 min, 43.358 sec
* cpu-time: 0 d, 0 h, 2 min, 43.311 sec
* ratio c/w: 1.000 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.287 sec
* cpu-time: 0 d, 0 h, 0 min, 0.269 sec
* ratio c/w: 0.937 speedup
ANC optimizer:
* wall-time: 0 d, 0 h, 2 min, 43.036 sec
* cpu-time: 0 d, 0 h, 2 min, 43.007 sec
* ratio c/w: 1.000 speedup