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Trp_polar.out
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*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
#######################################################
# -***- #
# Department of theory and spectroscopy #
# Directorship: Frank Neese #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 4.1.1 - RELEASE -
With contributions from (in alphabetic order):
Daniel Aravena : Magnetic Properties
Michael Atanasov : Ab Initio Ligand Field Theory
Alexander A. Auer : GIAO ZORA
Ute Becker : Parallelization
Giovanni Bistoni : ED, Open-shell LED
Martin Brehm : Molecular dynamics
Dmytro Bykov : SCF Hessian
Vijay G. Chilkuri : MRCI spin determinant printing
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia : C-PCM Hessian
Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Benjamin Helmich-Paris : CASSCF linear response (MC-RPA)
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Martin Krupicka : AUTO-CI
Lucas Lang : DCDCAS
Dagmar Lenk : GEPOL surface, SMD
Dimitrios Liakos : Extrapolation schemes; parallel MDCI
Dimitrios Manganas : ROCIS; embedding schemes
Dimitrios Pantazis : SARC Basis sets
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB
Michael Roemelt : Restricted open shell CIS
Masaaki Saitow : Open-shell DLPNO
Barbara Sandhoefer : DKH picture change effects
Avijit Sen : IP-ROCIS
Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
Bernardo de Souza : ESD, SOC TD-DFT
Georgi Stoychev : AutoAux, RI-MP2 NMR
Willem Van den Heuvel : Paramagnetic NMR
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization,
C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF
Ed Valeev : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Jiri Pittner, Ondrej Demel : Mk-CCSD
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Lars Goerigk : TD-DFT with DH, B97 family of functionals
V. Asgeirsson, H. Jonsson : NEB implementation
FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
----- Orbital basis set information -----
Your calculation utilizes the basis: STO-3G
H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969).
Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970).
K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980).
Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983).
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = Trp_polar.inp
| 1> ! hf sto-3g nori verytightscf noautostart
| 2>
| 3> %elprop
| 4> polar 1
| 5> end
| 6>
| 7> * xyz 0 1
| 8> N -0.0699826875 0.3321987191 0.2821283177
| 9> C 1.3728035449 0.0970713322 -0.0129587739
| 10> C 2.0969275417 -0.0523593054 1.3682652221
| 11> O 3.1382490088 -0.6563684788 1.5380162924
| 12> C 1.9529664597 1.3136139853 -0.7956021969
| 13> H 1.8442727348 2.2050605044 -0.1801631789
| 14> H 1.3455899915 1.4594935008 -1.6885689523
| 15> C 3.4053646872 1.1270611844 -1.1918075237
| 16> C 4.4845249667 1.6235038050 -0.5598918002
| 17> N 5.6509089647 1.2379326369 -1.2284610654
| 18> H 6.6009314349 1.4112351003 -0.9028629397
| 19> C 5.2921619642 0.4356274269 -2.3131617003
| 20> C 3.8942019475 0.3557998019 -2.3263315791
| 21> C 3.2659168792 -0.3832607567 -3.3431309548
| 22> H 2.1864306677 -0.4577058843 -3.3815918670
| 23> C 4.0381762333 -1.0087512639 -4.2870993776
| 24> H 3.5696890585 -1.5824763141 -5.0755609734
| 25> C 5.4445159165 -0.9194874753 -4.2519002882
| 26> H 6.0229926396 -1.4277973542 -5.0130007062
| 27> C 6.0869576238 -0.2024044961 -3.2767702726
| 28> H 7.1656650647 -0.1287762497 -3.2458650647
| 29> H 4.5457621618 2.2425310766 0.3253979653
| 30> H -0.5159777859 0.7478905868 -0.5487661007
| 31> H 1.5420526570 -0.8143939718 -0.5935463196
| 32> H -0.5302278747 -0.5823989653 0.4084507634
| 33> O 1.4575846656 0.5996887308 2.4093500287
| 34> H 0.5990015339 0.8842421241 2.0047830456
| 35> *
| 36> %pal
| 37> nprocs 4
| 38> end
| 39>
| 40> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N -0.069983 0.332199 0.282128
C 1.372804 0.097071 -0.012959
C 2.096928 -0.052359 1.368265
O 3.138249 -0.656368 1.538016
C 1.952966 1.313614 -0.795602
H 1.844273 2.205061 -0.180163
H 1.345590 1.459494 -1.688569
C 3.405365 1.127061 -1.191808
C 4.484525 1.623504 -0.559892
N 5.650909 1.237933 -1.228461
H 6.600931 1.411235 -0.902863
C 5.292162 0.435627 -2.313162
C 3.894202 0.355800 -2.326332
C 3.265917 -0.383261 -3.343131
H 2.186431 -0.457706 -3.381592
C 4.038176 -1.008751 -4.287099
H 3.569689 -1.582476 -5.075561
C 5.444516 -0.919487 -4.251900
H 6.022993 -1.427797 -5.013001
C 6.086958 -0.202404 -3.276770
H 7.165665 -0.128776 -3.245865
H 4.545762 2.242531 0.325398
H -0.515978 0.747891 -0.548766
H 1.542053 -0.814394 -0.593546
H -0.530228 -0.582399 0.408451
O 1.457585 0.599689 2.409350
H 0.599002 0.884242 2.004783
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 -0.132248 0.627765 0.533145
1 C 6.0000 0 12.011 2.594223 0.183438 -0.024489
2 C 6.0000 0 12.011 3.962619 -0.098945 2.585647
3 O 8.0000 0 15.999 5.930431 -1.240357 2.906430
4 C 6.0000 0 12.011 3.690572 2.482371 -1.503470
5 H 1.0000 0 1.008 3.485170 4.166960 -0.340459
6 H 1.0000 0 1.008 2.542797 2.758043 -3.190933
7 C 6.0000 0 12.011 6.435207 2.129837 -2.252190
8 C 6.0000 0 12.011 8.474524 3.067978 -1.058042
9 N 7.0000 0 14.007 10.678670 2.339354 -2.321455
10 H 1.0000 0 1.008 12.473953 2.666848 -1.706164
11 C 6.0000 0 12.011 10.000737 0.823217 -4.371242
12 C 6.0000 0 12.011 7.358975 0.672364 -4.396130
13 C 6.0000 0 12.011 6.171688 -0.724258 -6.317602
14 H 1.0000 0 1.008 4.131755 -0.864939 -6.390283
15 C 6.0000 0 12.011 7.631047 -1.906264 -8.101444
16 H 1.0000 0 1.008 6.745735 -2.990447 -9.591420
17 C 6.0000 0 12.011 10.288644 -1.737580 -8.034927
18 H 1.0000 0 1.008 11.381807 -2.698146 -9.473198
19 C 6.0000 0 12.011 11.502683 -0.382489 -6.192198
20 H 1.0000 0 1.008 13.541145 -0.243352 -6.133796
21 H 1.0000 0 1.008 8.590246 4.237770 0.614913
22 H 1.0000 0 1.008 -0.975057 1.413308 -1.037018
23 H 1.0000 0 1.008 2.914057 -1.538982 -1.121640
24 H 1.0000 0 1.008 -1.001985 -1.100575 0.771860
25 O 8.0000 0 15.999 2.754436 1.133247 4.553012
26 H 1.0000 0 1.008 1.131949 1.670975 3.788491
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.491305935113 0.00000000 0.00000000
C 2 1 0 1.566673164805 106.72365981 0.00000000
O 3 2 1 1.215727315340 124.49866572 155.18362871
C 2 1 3 1.558555665379 109.65946420 240.65907548
H 5 2 1 1.088694818177 108.54820143 60.13557139
H 5 2 1 1.089759897140 107.96863095 304.08157135
C 5 2 1 1.516984251650 113.05156549 182.61744090
C 8 5 2 1.345496066886 126.86047805 260.94756482
N 9 8 5 1.398607028021 110.03893321 180.16031552
H 10 9 8 1.019112642040 125.29720162 186.05425378
C 10 9 8 1.396054629201 108.39355884 358.55361147
C 12 10 9 1.400299290763 107.25423583 1.36903289
C 13 12 10 1.405287730947 118.88974334 178.95528724
H 14 13 12 1.082733485032 120.50461100 180.34641959
C 14 13 12 1.370656509792 119.10475913 0.30958963
H 16 14 13 1.081809758798 119.99794868 179.92644780
C 16 14 13 1.409609273662 121.06570423 359.93210119
H 18 16 14 1.082722539913 119.06212765 179.90281191
C 18 16 14 1.370334956739 121.24108189 359.80899075
H 20 18 16 1.081658908157 121.56690043 180.12212413
H 9 8 5 1.081980926795 129.84880591 359.51679045
H 1 2 3 1.030580851363 108.82899117 160.87613217
H 2 1 3 1.093844669304 112.71190527 118.98184431
H 1 2 3 1.031635554321 108.42525869 274.87783785
O 3 2 1 1.384840615113 113.85897902 333.82396940
H 26 3 2 0.990863296067 103.19754197 8.67357014
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.818159799254 0.00000000 0.00000000
C 2 1 0 2.960583222846 106.72365981 0.00000000
O 3 2 1 2.297391679519 124.49866572 155.18362871
C 2 1 3 2.945243372038 109.65946420 240.65907548
H 5 2 1 2.057335049773 108.54820143 60.13557139
H 5 2 1 2.059347757325 107.96863095 304.08157135
C 5 2 1 2.866684785090 113.05156549 182.61744090
C 8 5 2 2.542619080682 126.86047805 260.94756482
N 9 8 5 2.642984251938 110.03893321 180.16031552
H 10 9 8 1.925843793072 125.29720162 186.05425378
C 10 9 8 2.638160917183 108.39355884 358.55361147
C 12 10 9 2.646182165067 107.25423583 1.36903289
C 13 12 10 2.655608950850 118.88974334 178.95528724
H 14 13 12 2.046069762736 120.50461100 180.34641959
C 14 13 12 2.590165427184 119.10475913 0.30958963
H 16 14 13 2.044324173132 119.99794868 179.92644780
C 16 14 13 2.663775483056 121.06570423 359.93210119
H 18 16 14 2.046049079459 119.06212765 179.90281191
C 18 16 14 2.589557779976 121.24108189 359.80899075
H 20 18 16 2.044039106734 121.56690043 180.12212413
H 9 8 5 2.044647633768 129.84880591 359.51679045
H 1 2 3 1.947515567940 108.82899117 160.87613217
H 2 1 3 2.067066858034 112.71190527 118.98184431
H 1 2 3 1.949508667682 108.42525869 274.87783785
O 3 2 1 2.616969501694 113.85897902 333.82396940
H 26 3 2 1.872460265721 103.19754197 8.67357014
---------------------
BASIS SET INFORMATION
---------------------
There are 4 groups of distinct atoms
Group 1 Type N : 6s3p contracted to 2s1p pattern {33/3}
Group 2 Type C : 6s3p contracted to 2s1p pattern {33/3}
Group 3 Type O : 6s3p contracted to 2s1p pattern {33/3}
Group 4 Type H : 3s contracted to 1s pattern {3}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2C basis set group => 2
Atom 3O basis set group => 3
Atom 4C basis set group => 2
Atom 5H basis set group => 4
Atom 6H basis set group => 4
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9N basis set group => 1
Atom 10H basis set group => 4
Atom 11C basis set group => 2
Atom 12C basis set group => 2
Atom 13C basis set group => 2
Atom 14H basis set group => 4
Atom 15C basis set group => 2
Atom 16H basis set group => 4
Atom 17C basis set group => 2
Atom 18H basis set group => 4
Atom 19C basis set group => 2
Atom 20H basis set group => 4
Atom 21H basis set group => 4
Atom 22H basis set group => 4
Atom 23H basis set group => 4
Atom 24H basis set group => 4
Atom 25O basis set group => 3
Atom 26H basis set group => 4
************************************************************
* Program running with 4 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 171
# of primitive gaussian functions ... 261
# of contracted shells ... 57
# of contracted basis functions ... 87
Highest angular momentum ... 1
Maximum contraction depth ... 3
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-12
Primitive cut-off TCut ... 1.000e-14
------------------------------ INTEGRAL EVALUATION ----------------------------
* One electron integrals
Pre-screening matrix ... done
Shell pair data ... done ( 0.001 sec)
************************************************************
* Program running with 4 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... Trp_polar
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 108
Basis Dimension Dim .... 87
Nuclear Repulsion ENuc .... 957.1063300750 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-12 Eh
Primitive CutOff TCut .... 1.000e-14 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-09 Eh
1-El. energy change .... 1.000e-06 Eh
Orbital Gradient TolG .... 2.000e-06
Orbital Rotation angle TolX .... 2.000e-06
DIIS Error TolErr .... 1.000e-08
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.690e-01
Time for diagonalization ... 0.049 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.050 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.340
Radial Grid Type RadialGrid ... Gauss-Chebyshev
Angular Grid (max. acc.) AngularGrid ... Lebedev-110
Angular grid pruning method GridPruning ... 3 (G Style)
Weight generation scheme WeightScheme... Becke
Basis function cutoff BFCut ... 1.0000e-12
Integration weight cutoff WCut ... 1.0000e-14
Grids for H and He will be reduced by one unit
# of grid points (after initial pruning) ... 34580 ( 0.0 sec)
# of grid points (after weights+screening) ... 31273 ( 0.1 sec)
nearest neighbour list constructed ... 0.0 sec
Grid point re-assignment to atoms done ... 0.0 sec
Grid point division into batches done ... 0.0 sec
Reduced shell lists constructed in 0.1 sec
Total number of grid points ... 31273
Total number of batches ... 502
Average number of points per batch ... 62
Average number of grid points per atom ... 1158
Average number of shells per batch ... 39.53 (69.35%)
Average number of basis functions per batch ... 66.65 (76.60%)
Average number of large shells per batch ... 28.03 (70.92%)
Average number of large basis fcns per batch ... 47.64 (71.48%)
Maximum spatial batch extension ... 17.58, 18.43, 19.08 au
Average spatial batch extension ... 0.71, 0.73, 0.71 au
Time for grid setup = 0.241 sec
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Setting up the integral package ... done
Initializing the effective Hamiltonian ... done
Starting the Coulomb interaction ... done ( 0.1 sec)
Reading the grid ... done
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.1 sec)
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.5 sec)
------------------
--------------
SCF ITERATIONS
--------------
ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
*** Starting incremental Fock matrix formation ***
0 -673.3634917598 0.000000000000 0.05966671 0.00307951 0.1267472 0.7000
1 -673.4304557917 -0.066964031904 0.05066567 0.00260967 0.0934906 0.7000
***Turning on DIIS***
2 -673.4771792649 -0.046723473192 0.11295104 0.00619410 0.0653610 0.0000
3 -673.4953637250 -0.018184460132 0.03342482 0.00145993 0.0300041 0.0000
4 -673.6424583953 -0.147094670327 0.01749190 0.00057331 0.0093535 0.0000
5 -673.6021038798 0.040354515550 0.01097899 0.00043526 0.0050997 0.0000
6 -673.5908113378 0.011292542001 0.00613796 0.00023447 0.0026427 0.0000
*** Initiating the SOSCF procedure ***
*** Shutting down DIIS ***
*** Re-Reading the Fockian ***
*** Removing any level shift ***
ITER Energy Delta-E Grad Rot Max-DP RMS-DP
7 -673.59136004 -0.0005486985 0.002006 0.002006 0.002681 0.000102
*** Restarting incremental Fock matrix formation ***
8 -673.59056823 0.0007918034 0.000531 0.000821 0.001016 0.000032
9 -673.59057024 -0.0000020035 0.000191 0.000530 0.000932 0.000035
10 -673.59057108 -0.0000008451 0.000021 0.000033 0.000095 0.000004
11 -673.59057111 -0.0000000284 0.000009 0.000021 0.000027 0.000002
12 -673.59057111 -0.0000000048 0.000005 0.000012 0.000010 0.000001
13 -673.59057112 -0.0000000005 0.000002 0.000006 0.000007 0.000000
14 -673.59057112 -0.0000000001 0.000001 0.000001 0.000002 0.000000
**** Energy Check signals convergence ****
***Rediagonalizing the Fockian in SOSCF/NRSCF***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -673.59057112 Eh -18329.33129 eV
Components:
Nuclear Repulsion : 957.10633007 Eh 26044.18730 eV
Electronic Energy : -1630.69690119 Eh -44373.51859 eV
One Electron Energy: -2824.79616521 Eh -76866.61148 eV
Two Electron Energy: 1194.09926402 Eh 32493.09289 eV
Virial components:
Potential Energy : -1341.04654830 Eh -36491.73178 eV
Kinetic Energy : 667.45597718 Eh 18162.40050 eV
Virial Ratio : 2.00919101
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.3419e-11 Tolerance : 1.0000e-09
Last MAX-Density change ... 6.6215e-07 Tolerance : 1.0000e-08
Last RMS-Density change ... 3.7262e-08 Tolerance : 1.0000e-09
Last Orbital Gradient ... 2.5645e-07 Tolerance : 2.0000e-06
Last Orbital Rotation ... 6.2607e-07 Tolerance : 2.0000e-06
**** THE GBW FILE WAS UPDATED (Trp_polar.gbw) ****
**** DENSITY FILE WAS UPDATED (Trp_polar.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (Trp_polar.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -20.269003 -551.5476
1 2.0000 -20.242282 -550.8205
2 2.0000 -15.389725 -418.7757
3 2.0000 -15.345429 -417.5703
4 2.0000 -11.148169 -303.3571
5 2.0000 -11.098471 -302.0048
6 2.0000 -11.068074 -301.1776
7 2.0000 -11.065152 -301.0981
8 2.0000 -11.063363 -301.0494
9 2.0000 -11.025404 -300.0165
10 2.0000 -11.025268 -300.0128
11 2.0000 -11.023906 -299.9757
12 2.0000 -11.016042 -299.7618
13 2.0000 -11.014915 -299.7311
14 2.0000 -11.011548 -299.6395
15 2.0000 -1.347680 -36.6722
16 2.0000 -1.257839 -34.2275
17 2.0000 -1.219988 -33.1976
18 2.0000 -1.153790 -31.3962
19 2.0000 -1.074547 -29.2399
20 2.0000 -1.025525 -27.9059
21 2.0000 -0.959273 -26.1032
22 2.0000 -0.936776 -25.4910
23 2.0000 -0.913338 -24.8532
24 2.0000 -0.837641 -22.7934
25 2.0000 -0.783051 -21.3079
26 2.0000 -0.749374 -20.3915
27 2.0000 -0.710598 -19.3364
28 2.0000 -0.692634 -18.8475
29 2.0000 -0.669163 -18.2089
30 2.0000 -0.648389 -17.6436
31 2.0000 -0.616892 -16.7865
32 2.0000 -0.602324 -16.3901
33 2.0000 -0.598357 -16.2821
34 2.0000 -0.580763 -15.8034
35 2.0000 -0.556460 -15.1421
36 2.0000 -0.542814 -14.7707
37 2.0000 -0.536860 -14.6087
38 2.0000 -0.524088 -14.2612
39 2.0000 -0.517742 -14.0885
40 2.0000 -0.497935 -13.5495
41 2.0000 -0.487160 -13.2563
42 2.0000 -0.478774 -13.0281
43 2.0000 -0.459727 -12.5098
44 2.0000 -0.444625 -12.0989
45 2.0000 -0.438477 -11.9316
46 2.0000 -0.416688 -11.3387
47 2.0000 -0.413912 -11.2631
48 2.0000 -0.369715 -10.0604
49 2.0000 -0.328525 -8.9396
50 2.0000 -0.325620 -8.8606
51 2.0000 -0.306745 -8.3470
52 2.0000 -0.242586 -6.6011
53 2.0000 -0.225669 -6.1408
54 0.0000 0.247577 6.7369
55 0.0000 0.295186 8.0324
56 0.0000 0.318510 8.6671
57 0.0000 0.369440 10.0530
58 0.0000 0.521849 14.2002
59 0.0000 0.533597 14.5199
60 0.0000 0.560985 15.2652
61 0.0000 0.568573 15.4716
62 0.0000 0.578367 15.7382
63 0.0000 0.612577 16.6691
64 0.0000 0.616758 16.7828
65 0.0000 0.626559 17.0495
66 0.0000 0.644066 17.5259
67 0.0000 0.653055 17.7705
68 0.0000 0.677437 18.4340
69 0.0000 0.685125 18.6432
70 0.0000 0.691117 18.8063
71 0.0000 0.716694 19.5022
72 0.0000 0.722606 19.6631
73 0.0000 0.742018 20.1913
74 0.0000 0.744633 20.2625
75 0.0000 0.754213 20.5232
76 0.0000 0.771006 20.9801
77 0.0000 0.802945 21.8492
78 0.0000 0.825684 22.4680
79 0.0000 0.883595 24.0439
80 0.0000 0.913203 24.8495
81 0.0000 0.959774 26.1168
82 0.0000 0.964834 26.2545
83 0.0000 1.004077 27.3223
84 0.0000 1.086207 29.5572
85 0.0000 1.144885 31.1539
86 0.0000 1.173945 31.9447
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.405350
1 C : 0.019228
2 C : 0.298919
3 O : -0.260769
4 C : -0.106000
5 H : 0.066640
6 H : 0.060788
7 C : -0.035657
8 C : 0.043391
9 N : -0.321558
10 H : 0.216300
11 C : 0.105706
12 C : -0.023661
13 C : -0.064892
14 H : 0.055242
15 C : -0.075176
16 H : 0.056995
17 C : -0.059357
18 H : 0.060758
19 C : -0.082603
20 H : 0.061584
21 H : 0.077314
22 H : 0.163263
23 H : 0.065997
24 H : 0.161111
25 O : -0.312239
26 H : 0.234025
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.586920 s : 3.586920
pz : 1.488892 p : 3.818429
px : 1.041243
py : 1.288295
1 C s : 3.173957 s : 3.173957
pz : 0.967902 p : 2.806814
px : 0.842205
py : 0.996707
2 C s : 3.097178 s : 3.097178
pz : 0.875913 p : 2.603903
px : 0.859748
py : 0.868242
3 O s : 3.863995 s : 3.863995
pz : 1.840501 p : 4.396774
px : 1.276287
py : 1.279986
4 C s : 3.172545 s : 3.172545
pz : 0.992693 p : 2.933455
px : 0.974743
py : 0.966019
5 H s : 0.933360 s : 0.933360
6 H s : 0.939212 s : 0.939212
7 C s : 3.103994 s : 3.103994
pz : 0.979824 p : 2.931663
px : 0.911263
py : 1.040576
8 C s : 3.106307 s : 3.106307
pz : 0.974691 p : 2.850302
px : 0.859053
py : 1.016558
9 N s : 3.431541 s : 3.431541
pz : 1.285966 p : 3.890018
px : 1.095115
py : 1.508937
10 H s : 0.783700 s : 0.783700
11 C s : 3.081357 s : 3.081357
pz : 0.897011 p : 2.812937
px : 0.966449
py : 0.949477
12 C s : 3.104393 s : 3.104393
pz : 0.976538 p : 2.919268
px : 0.929731
py : 1.012999
13 C s : 3.124292 s : 3.124292
pz : 0.973878 p : 2.940600
px : 0.977924
py : 0.988797
14 H s : 0.944758 s : 0.944758
15 C s : 3.119013 s : 3.119013
pz : 0.991714 p : 2.956163
px : 0.949838
py : 1.014611
16 H s : 0.943005 s : 0.943005
17 C s : 3.124120 s : 3.124120
pz : 0.981321 p : 2.935237
px : 0.962724
py : 0.991193
18 H s : 0.939242 s : 0.939242
19 C s : 3.114936 s : 3.114936
pz : 0.978300 p : 2.967667
px : 0.972557
py : 1.016811
20 H s : 0.938416 s : 0.938416
21 H s : 0.922686 s : 0.922686
22 H s : 0.836737 s : 0.836737
23 H s : 0.934003 s : 0.934003
24 H s : 0.838889 s : 0.838889
25 O s : 3.825766 s : 3.825766
pz : 1.497218 p : 4.486472
px : 1.303970
py : 1.685284
26 H s : 0.765975 s : 0.765975
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : -0.264839
1 C : 0.032755
2 C : 0.212022
3 O : -0.204166
4 C : -0.038159
5 H : 0.032935
6 H : 0.028721
7 C : -0.052782
8 C : 0.033640
9 N : -0.146889
10 H : 0.148410
11 C : 0.071719
12 C : -0.031417
13 C : -0.032462
14 H : 0.025390
15 C : -0.049218
16 H : 0.026368
17 C : -0.028244
18 H : 0.029221
19 C : -0.059122
20 H : 0.030688
21 H : 0.042198
22 H : 0.107516
23 H : 0.028066
24 H : 0.105779
25 O : -0.219012
26 H : 0.170882
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 3.391789 s : 3.391789
pz : 1.499007 p : 3.873051
px : 1.069283
py : 1.304761
1 C s : 3.048852 s : 3.048852
pz : 1.005171 p : 2.918393
px : 0.891931
py : 1.021292
2 C s : 3.060812 s : 3.060812
pz : 0.919121 p : 2.727166
px : 0.913953
py : 0.894091
3 O s : 3.750536 s : 3.750536
pz : 1.843273 p : 4.453630
px : 1.316575
py : 1.293782
4 C s : 3.012039 s : 3.012039
pz : 1.019264 p : 3.026120
px : 1.009025
py : 0.997831
5 H s : 0.967065 s : 0.967065
6 H s : 0.971279 s : 0.971279
7 C s : 3.009646 s : 3.009646
pz : 1.017887 p : 3.043136
px : 0.964932
py : 1.060317
8 C s : 3.009592 s : 3.009592
pz : 1.000432 p : 2.956768
px : 0.926818
py : 1.029517
9 N s : 3.233621 s : 3.233621
pz : 1.297988 p : 3.913268
px : 1.104294
py : 1.510986
10 H s : 0.851590 s : 0.851590
11 C s : 2.999744 s : 2.999744
pz : 0.941367 p : 2.928537
px : 1.012773
py : 0.974397
12 C s : 3.007151 s : 3.007151
pz : 1.007539 p : 3.024267
px : 0.988340
py : 1.028388
13 C s : 3.004563 s : 3.004563
pz : 1.010557 p : 3.027899
px : 1.010470
py : 1.006872
14 H s : 0.974610 s : 0.974610
15 C s : 3.002017 s : 3.002017
pz : 1.018380 p : 3.047202
px : 1.001626
py : 1.027196
16 H s : 0.973632 s : 0.973632
17 C s : 3.004998 s : 3.004998
pz : 1.008427 p : 3.023246
px : 1.009239
py : 1.005580
18 H s : 0.970779 s : 0.970779
19 C s : 2.998616 s : 2.998616
pz : 1.018093 p : 3.060505
px : 1.006215
py : 1.036197
20 H s : 0.969312 s : 0.969312
21 H s : 0.957802 s : 0.957802
22 H s : 0.892484 s : 0.892484
23 H s : 0.971934 s : 0.971934
24 H s : 0.894221 s : 0.894221
25 O s : 3.690736 s : 3.690736
pz : 1.515983 p : 4.528276
px : 1.320538
py : 1.691756
26 H s : 0.829118 s : 0.829118
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 N 7.4053 7.0000 -0.4053 2.9637 2.9637 0.0000
1 C 5.9808 6.0000 0.0192 3.9355 3.9355 -0.0000
2 C 5.7011 6.0000 0.2989 3.9089 3.9089 0.0000
3 O 8.2608 8.0000 -0.2608 2.1565 2.1565 -0.0000
4 C 6.1060 6.0000 -0.1060 3.9631 3.9631 -0.0000
5 H 0.9334 1.0000 0.0666 0.9956 0.9956 -0.0000
6 H 0.9392 1.0000 0.0608 0.9963 0.9963 -0.0000
7 C 6.0357 6.0000 -0.0357 3.9645 3.9645 -0.0000
8 C 5.9566 6.0000 0.0434 3.9290 3.9290 -0.0000
9 N 7.3216 7.0000 -0.3216 3.3051 3.3051 -0.0000
10 H 0.7837 1.0000 0.2163 0.9532 0.9532 -0.0000
11 C 5.8943 6.0000 0.1057 3.9395 3.9395 -0.0000
12 C 6.0237 6.0000 -0.0237 3.9773 3.9773 -0.0000
13 C 6.0649 6.0000 -0.0649 3.9799 3.9799 -0.0000
14 H 0.9448 1.0000 0.0552 0.9969 0.9969 -0.0000
15 C 6.0752 6.0000 -0.0752 3.9780 3.9780 -0.0000
16 H 0.9430 1.0000 0.0570 0.9968 0.9968 -0.0000
17 C 6.0594 6.0000 -0.0594 3.9791 3.9791 -0.0000
18 H 0.9392 1.0000 0.0608 0.9963 0.9963 0.0000
19 C 6.0826 6.0000 -0.0826 3.9759 3.9759 -0.0000
20 H 0.9384 1.0000 0.0616 0.9962 0.9962 -0.0000
21 H 0.9227 1.0000 0.0773 0.9940 0.9940 -0.0000
22 H 0.8367 1.0000 0.1633 0.9733 0.9733 -0.0000
23 H 0.9340 1.0000 0.0660 0.9956 0.9956 -0.0000
24 H 0.8389 1.0000 0.1611 0.9740 0.9740 0.0000
25 O 8.3122 8.0000 -0.3122 2.1247 2.1247 -0.0000
26 H 0.7660 1.0000 0.2340 0.9452 0.9452 -0.0000
Mayer bond orders larger than 0.1
B( 0-N , 1-C ) : 0.9684 B( 0-N , 22-H ) : 0.9436 B( 0-N , 24-H ) : 0.9487
B( 1-C , 2-C ) : 0.9085 B( 1-C , 4-C ) : 0.9664 B( 1-C , 23-H ) : 0.9601
B( 2-C , 3-O ) : 1.9269 B( 2-C , 25-O ) : 1.0303 B( 3-O , 25-O ) : 0.1444
B( 4-C , 5-H ) : 0.9731 B( 4-C , 6-H ) : 0.9690 B( 4-C , 7-C ) : 0.9997
B( 7-C , 8-C ) : 1.6846 B( 7-C , 12-C ) : 1.1369 B( 8-C , 9-N ) : 1.1041
B( 8-C , 21-H ) : 0.9696 B( 9-N , 10-H ) : 0.9136 B( 9-N , 11-C ) : 1.0919
B( 11-C , 12-C ) : 1.3387 B( 11-C , 19-C ) : 1.3046 B( 12-C , 13-C ) : 1.3076
B( 13-C , 14-H ) : 0.9713 B( 13-C , 15-C ) : 1.5383 B( 13-C , 19-C ) : 0.1093
B( 15-C , 16-H ) : 0.9725 B( 15-C , 17-C ) : 1.3286 B( 17-C , 18-H ) : 0.9721
B( 17-C , 19-C ) : 1.5353 B( 19-C , 20-H ) : 0.9710 B( 25-O , 26-H ) : 0.8829
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 18 sec
Total time .... 18.388 sec
Sum of individual times .... 18.017 sec ( 98.0%)
Fock matrix formation .... 17.407 sec ( 94.7%)
Diagonalization .... 0.012 sec ( 0.1%)
Density matrix formation .... 0.005 sec ( 0.0%)
Population analysis .... 0.004 sec ( 0.0%)
Initial guess .... 0.271 sec ( 1.5%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.006 sec ( 0.0%)
SOSCF solution .... 0.071 sec ( 0.4%)
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FINAL SINGLE POINT ENERGY -673.590571115295
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* ORCA property calculations *
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Active property flags
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(+) Dipole Moment
(+) Polarizability
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ORCA ELECTRIC PROPERTIES CALCULATION
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Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... Analytic (CP-SCF)
GBWName ... Trp_polar.gbw
Electron density file ... Trp_polar.scfp.tmp
The origin for moment calculation is the CENTER OF MASS = ( 6.318125, 0.497235 -2.037981)
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DIPOLE MOMENT
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X Y Z
Electronic contribution: 4.95149 -0.37148 3.66893
Nuclear contribution : -5.42657 0.74711 -4.54690
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Total Dipole Moment : -0.47508 0.37562 -0.87797
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Magnitude (a.u.) : 1.06659
Magnitude (Debye) : 2.71106
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Rotational spectrum
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Rotational constants in cm-1: 0.041207 0.012052 0.010603
Rotational constants in MHz : 1235.348920 361.309175 317.877149
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.347124 0.739408 -0.685857
x,y,z [Debye]: -0.882318 1.879425 -1.743311
Transforming and storing MO dipole integrals ... done
... starting polarizability calculation
Opening the Dipole integral file ... (Trp_polar.dmo.tmp) done
Reading Dipole-MO integrals ... done
Solving CP-SCF equations ...
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* Program running with 4 parallel MPI-processes *
* working on a common directory *
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