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Orca Output Water
Raw
gistfile1.txt
*****************
* O R C A *
*****************
--- An Ab Initio, DFT and Semiempirical electronic structure package ---
########################################################
# -***- #
# Developed by Frank Neese #
# Lehrstuhl fuer Theoretische Chemie #
# Institut fuer Physikalische und Theoretische Chemie #
# Universitaet Bonn #
# Germany #
# [email protected] #
# #
# All rights reserved #
# -***- #
########################################################
Program Version 2.8 - STABLE -
(SVN: $Rev: 2360$)
($Date: 2011-02-22 17:06:16 +0100 (Tue, 22 Feb 2011) $)
With contributions from (in alphabetic order):
Ute Becker : Parallelization
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Dimitrios Liakos : Parallel MDCI
Christian Kollmar : KDIIS, orbital optimized coupled pair methods
Simone Kossmann : meta GGA functionals, improved MP2 methods
Taras Petrenko : TD-DFT gradient, Resonance Raman, ABS, fluorescence, XAS, NRVS
Christoph Reimann : Effective Core Potentials
Christoph Riplinger : Improved optimizer, TS searches, QM/MM
Kantharuban Sivalingam : CASSCF and multireference perturbation theory
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several collegues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme : VdW corrections, initial TS optimization
and many helpful discussions
Ed Valeev : LibInt (2-el integral package)
Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
Frank Weinhold : gennbo (NPA and NBO analysis)
*****************************************
The coordinations will be read from file: xyz/water.xyz
*****************************************
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
INFO : the flag for use of LIBINT has been found!
================================================================================
INPUT FILE
================================================================================
NAME = testwater.inp
| 1> ! RHF STO-3G NODIIS HUECKEL ENERGY NOSOSCF NODAMP NOLSHIFT
| 2> ! LargePrint
| 3> %scf GuessMode CMatrix
| 4> end
| 5>
| 6> *xyzfile 0 1 xyz/water.xyz
| 7>
| 8> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -0.000000 -0.388000 0.000000
H 0.751000 0.194000 0.000000
H -0.751000 0.194000 0.000000
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -0.000000 -0.733214 0.000000
1 H 1.0000 0 1.008 1.419184 0.366607 0.000000
2 H 1.0000 0 1.008 -1.419184 0.366607 0.000000
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000 0.000 0.000
H 1 0 0 0.950118 0.000 0.000
H 1 2 0 0.950118 104.451 0.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000 0.000 0.000
H 1 0 0 1.795464 0.000 0.000
H 1 2 0 1.795464 104.451 0.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type O : 6s3p contracted to 2s1p pattern {33/3}
Group 2 Type H : 3s contracted to 1s pattern {3}
Atom 0O basis set group => 1
Atom 1H basis set group => 2
Atom 2H basis set group => 2
-------------------------
BASIS SET IN INPUT FORMAT
-------------------------
# Basis set for element : H
NewGTO H
S 3
1 3.4252509100 0.1543289707
2 0.6239137300 0.5353281424
3 0.1688554000 0.4446345420
end;
# Basis set for element : O
NewGTO O
S 3
1 130.7093200000 0.1543289687
2 23.8088610000 0.5353281356
3 6.4436083000 0.4446345363
S 3
1 5.0331513000 -0.0999672287
2 1.1695961000 0.3995128246
3 0.3803890000 0.7001154606
P 3
1 5.0331513000 0.1559162685
2 1.1695961000 0.6076837141
3 0.3803890000 0.3919573862
end;
------------------------------------------------------------------------------
ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------
BASIS SET STATISTICS AND STARTUP INFO
# of primitive gaussian shells ... 15
# of primitive gaussian functions ... 21
# of contracted shell ... 5
# of contracted basis functions ... 7
Highest angular momentum ... 1
Maximum contraction depth ... 3
Integral package used ... LIBINT
Integral threshhold Thresh ... 1.000e-10
Primitive cut-off TCut ... 1.000e-11
INTEGRAL EVALUATION
One electron integrals ... done
Pre-screening matrix ... done
Shell pair data ... done ( 0.000 sec)
-------------------------------------------------------------------------------
ORCA SCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
General Settings:
Integral files IntName .... testwater
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 10
Basis Dimension Dim .... 7
Nuclear Repulsion ENuc .... 9.2636625336 Eh
Convergence Acceleration:
DIIS CNVDIIS .... off
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... off
Level Shifting CNVShift .... off
Zerner damping CNVZerner .... off
Static damping CNVDamp .... off
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 1.000e-10 Eh
Primitive CutOff TCut .... 1.000e-11 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-06 Eh
1-El. energy change .... 1.000e-03 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.375e-01
Time for diagonalization ... 0.000 sec
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.000 sec
--------------------------------
INITIAL GUESS: MINIMAL BASIS EHT
--------------------------------
The minimal basis has 7 functions
EHT matrix was diagonalized
Basis set overlap was calculated now projecting the orbitals
Using GuessMode=CMatrix for the initial guess
Initial orthogonal set was formed
Occupied orbitals were projected
Virtual orbitals were projected
Initial density was built
------------------
INITIAL GUESS DONE
------------------
----------------------
INITIAL GUESS ORBITALS
----------------------
0 1 2 3 4 5
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
-------- -------- -------- -------- -------- --------
0O 1s 0.967320 -0.331492 0.000000 -0.148823 0.000000 0.000000
0O 2s 0.000007 0.830044 0.000000 0.059300 0.000000 -0.000000
0O 1pz 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000
0O 1px -0.000000 0.000000 0.693737 -0.000000 0.000000 -0.935983
0O 1py 0.000001 -0.344770 0.000000 0.857752 0.000000 -0.000000
1H 1s 0.123190 0.138642 0.366813 0.178358 0.000000 0.881873
2H 1s 0.123190 0.138642 -0.366813 0.178358 -0.000000 -0.881873
6
0.00000
0.00000
--------
0O 1s 0.055603
0O 2s -1.046090
0O 1pz 0.000000
0O 1px 0.000000
0O 1py -0.566210
1H 1s 0.823728
2H 1s 0.823728
--------------
SCF ITERATIONS
--------------
*** Starting incremental Fock matrix formation ***
----------------------------
! ITERATION 0 !
----------------------------
Total Energy : -74.349833994138 Eh
Energy Change : -74.349833994138 Eh
MAX-DP : 0.359078736597
RMS-DP : 0.101543847960
----------------------------
! ITERATION 1 !
----------------------------
Total Energy : -74.952846406349 Eh
Energy Change : -0.603012412211 Eh
MAX-DP : 0.140340839559
RMS-DP : 0.028225382699
----------------------------
! ITERATION 2 !
----------------------------
Total Energy : -74.960571652383 Eh
Energy Change : -0.007725246034 Eh
MAX-DP : 0.049459730273
RMS-DP : 0.010460387567
----------------------------
! ITERATION 3 !
----------------------------
Total Energy : -74.961585841778 Eh
Energy Change : -0.001014189394 Eh
MAX-DP : 0.018149217196
RMS-DP : 0.004152078777
----------------------------
! ITERATION 4 !
----------------------------
Total Energy : -74.961753384596 Eh
Energy Change : -0.000167542819 Eh
MAX-DP : 0.007019205291
RMS-DP : 0.001707298186
----------------------------
! ITERATION 5 !
----------------------------
Total Energy : -74.961783172367 Eh
Energy Change : -0.000029787771 Eh
MAX-DP : 0.002823579437
RMS-DP : 0.000717479867
----------------------------
! ITERATION 6 !
----------------------------
Total Energy : -74.961788623044 Eh
Energy Change : -0.000005450677 Eh
MAX-DP : 0.001167169686
RMS-DP : 0.000305009651
----------------------------
! ITERATION 7 !
----------------------------
Total Energy : -74.961789630524 Eh
Energy Change : -0.000001007480 Eh
MAX-DP : 0.000496565897
RMS-DP : 0.000130471493
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -74.96178982 Eh -2039.81400 eV
Components:
Nuclear Repulsion : 9.26366253 Eh 252.07707 eV
Electronic Energy : -84.22545235 Eh -2291.89108 eV
One Electron Energy: -122.48976043 Eh -3333.11583 eV
Two Electron Energy: 38.26430808 Eh 1041.22476 eV
Virial components:
Potential Energy : -149.56760461 Eh -4069.94143 eV
Kinetic Energy : 74.60581479 Eh 2030.12743 eV
Virial Ratio : 2.00477141
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.8685e-07 Tolerance : 1.0000e-06
Last MAX-Density change ... 2.1382e-04 Tolerance : 1.0000e-05
Last RMS-Density change ... 5.5999e-05 Tolerance : 1.0000e-06
**** THE GBW FILE WAS UPDATED (testwater.gbw) ****
**** DENSITY FILE WAS UPDATED (testwater.scfp.tmp) ****
**** ENERGY FILE WAS UPDATED (testwater.en.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -20.241000 -550.7856
1 2.0000 -1.272163 -34.6173
2 2.0000 -0.621567 -16.9137
3 2.0000 -0.454037 -12.3550
4 2.0000 -0.391777 -10.6608
5 0.0000 0.612893 16.6777
6 0.0000 0.750692 20.4274
------------------
MOLECULAR ORBITALS
------------------
0 1 2 3 4 5
-20.24100 -1.27216 -0.62157 -0.45404 -0.39178 0.61289
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
-------- -------- -------- -------- -------- --------
0O 1s -0.994112 -0.232506 0.000000 0.103577 -0.000000 -0.133370
0O 2s -0.026714 0.830864 -0.000000 -0.539268 0.000000 0.897181
0O 1pz -0.000000 0.000000 0.000000 -0.000000 -1.000000 -0.000000
0O 1px -0.000000 -0.000000 -0.606803 -0.000000 -0.000000 0.000000
0O 1py -0.004419 0.132177 0.000000 0.778152 -0.000000 0.743093
1H 1s 0.006052 0.159181 -0.444591 0.274987 -0.000000 -0.802336
2H 1s 0.006052 0.159181 0.444591 0.274987 -0.000000 -0.802336
6
0.75069
0.00000
--------
0O 1s 0.000000
0O 2s -0.000000
0O 1pz 0.000000
0O 1px 0.994548
0O 1py -0.000000
1H 1s -0.845334
2H 1s 0.845334
-------
DENSITY
-------
0 1 2 3 4 5
0 2.106093 -0.444958 0.000000 -0.000000 0.108519 -0.029089
1 -0.444958 1.963717 0.000000 0.000000 -0.619387 -0.032391
2 0.000000 0.000000 2.000000 -0.000000 -0.000000 -0.000000
3 -0.000000 0.000000 -0.000000 0.736420 -0.000000 0.539558
4 0.108519 -0.619387 -0.000000 -0.000000 1.246021 0.469990
5 -0.029089 -0.032391 -0.000000 0.539558 0.469990 0.597309
6 -0.029089 -0.032391 0.000000 -0.539558 0.469990 -0.193336
6
0 -0.029089
1 -0.032391
2 0.000000
3 -0.539558
4 0.469990
5 -0.193336
6 0.597309
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.372998
1 H : 0.186499
2 H : 0.186499
Sum of atomic charges: -0.0000000
------------------------
MULLIKEN ORBITAL CHARGES
------------------------
The uncorrected charge=density diagonal is given in parenthesis)
0: 0O 1s 1.997576 ( 2.106093)
1: 0O 2s 1.827332 ( 1.963717)
2: 0O 1pz 2.000000 ( 2.000000)
3: 0O 1px 1.074111 ( 0.736420)
4: 0O 1py 1.473978 ( 1.246021)
5: 1H 1s 0.813501 ( 0.597309)
6: 2H 1s 0.813501 ( 0.597309)
Sum of orbital charges : 10.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.824909 s : 3.824909
pz : 2.000000 p : 4.548089
px : 1.074111
py : 1.473978
1 H s : 0.813501 s : 0.813501
2 H s : 0.813501 s : 0.813501
------------------------
MULLIKEN OVERLAP CHARGES
------------------------
B( 0-O , 1-H ) : 0.5314 B( 0-O , 2-H ) : 0.5314 B( 1-H , 2-H ) : -0.0990
-----------------------------------
MULLIKEN ORBITAL POPULATIONS PER MO
-----------------------------------
THRESHOLD FOR PRINTING IS 0.1%
0 1 2 3 4 5
-20.24100 -1.27216 -0.62157 -0.45404 -0.39178 0.61289
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
-------- -------- -------- -------- -------- --------
0O 1s 99.4 0.4 0.0 0.1 -0.0 0.1
0O 2s 0.7 77.1 0.0 13.5 0.0 8.6
0O 1pz 0.0 0.0 0.0 0.0 100.0 0.0
0O 1px 0.0 0.0 53.7 0.0 0.0 0.0
0O 1py 0.0 2.8 0.0 70.9 0.0 26.3
1H 1s -0.0 9.8 23.1 7.7 0.0 32.5
2H 1s -0.0 9.8 23.1 7.7 0.0 32.5
6
0.75069
0.00000
--------
0O 1px 46.3
1H 1s 26.9
2H 1s 26.9
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : -0.257206
1 H : 0.128603
2 H : 0.128603
-----------------------
LOEWDIN ORBITAL CHARGES
-----------------------
0: 0O 1s 1.995990
1: 0O 2s 1.669886
2: 0O 1pz 2.000000
3: 0O 1px 1.104219
4: 0O 1py 1.487112
5: 1H 1s 0.871397
6: 2H 1s 0.871397
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.665876 s : 3.665876
pz : 2.000000 p : 4.591331
px : 1.104219
py : 1.487112
1 H s : 0.871397 s : 0.871397
2 H s : 0.871397 s : 0.871397
---------------------------------
LOEWDIN BOND ORDERS (THRESH 0.05)
---------------------------------
B( 0-O , 1-H ) : 0.9829 B( 0-O , 2-H ) : 0.9829
----------------------------------
LOEWDIN ORBITAL POPULATIONS PER MO
----------------------------------
THRESHOLD FOR PRINTING IS 0.1%
0 1 2 3 4 5
-20.24100 -1.27216 -0.62157 -0.45404 -0.39178 0.61289
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
-------- -------- -------- -------- -------- --------
0O 1s 98.0 1.6 0.0 0.2 0.0 0.2
0O 2s 2.0 67.0 0.0 14.5 0.0 16.5
0O 1pz 0.0 0.0 0.0 0.0 100.0 0.0
0O 1px 0.0 0.0 55.2 0.0 0.0 0.0
0O 1py 0.0 2.1 0.0 72.3 0.0 25.6
1H 1s 0.0 14.6 22.4 6.5 0.0 28.8
2H 1s 0.0 14.6 22.4 6.5 0.0 28.8
6
0.75069
0.00000
--------
0O 1px 44.8
1H 1s 27.6
2H 1s 27.6
------------------------------------------
LOEWDIN REDUCED ORBITAL POPULATIONS PER MO
-------------------------------------------
THRESHOLD FOR PRINTING IS 0.1%
0 1 2 3 4 5
-20.24100 -1.27216 -0.62157 -0.45404 -0.39178 0.61289
2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
-------- -------- -------- -------- -------- --------
0 O s 100.0 68.7 0.0 14.7 0.0 16.7
0 O pz 0.0 0.0 0.0 0.0 100.0 0.0
0 O px 0.0 0.0 55.2 0.0 0.0 0.0
0 O py 0.0 2.1 0.0 72.3 0.0 25.6
1 H s 0.0 14.6 22.4 6.5 0.0 28.8
2 H s 0.0 14.6 22.4 6.5 0.0 28.8
6
0.75069
0.00000
--------
0 O px 44.8
1 H s 27.6
2 H s 27.6
*****************************
* 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 O 8.3730 8.0000 -0.3730 1.9052 1.9052 -0.0000
1 H 0.8135 1.0000 0.1865 0.9652 0.9652 -0.0000
2 H 0.8135 1.0000 0.1865 0.9652 0.9652 -0.0000
Mayer bond orders larger than 0.1
B( 0-O , 1-H ) : 0.9526 B( 0-O , 2-H ) : 0.9526
-------
TIMINGS
-------
Total SCF time: 0 hours 0 min 2 sec
Total time .... 2.578 sec
Sum of individual times .... 2.576 sec ( 99.9%)
Fock matrix formation .... 2.376 sec ( 92.2%)
Diagonalization .... 0.196 sec ( 7.6%)
Density matrix formation .... 0.000 sec ( 0.0%)
Population analysis .... 0.002 sec ( 0.1%)
Initial guess .... 0.001 sec ( 0.0%)
Orbital Transformation .... 0.000 sec ( 0.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.000 sec ( 0.0%)
------------------------- ----------------
FINAL SINGLE POINT ENERGY -74.961789817
------------------------- ----------------
***************************************
* ORCA property calculations *
***************************************
---------------------
Active property flags
---------------------
(+) Dipole Moment
------------------------------------------------------------------------------
ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation ... on
Quadrupole Moment Calculation ... off
Polarizability Calculation ... off
GBWName ... testwater.gbw
Electron density file ... testwater.scfp.tmp
-------------
DIPOLE MOMENT
-------------
X Y Z
Electronic contribution: -0.00000 -0.28602 -0.00000
Nuclear contribution : 0.00000 0.96887 0.00000
-----------------------------------------
Total Dipole Moment : -0.00000 0.68284 -0.00000
-----------------------------------------
Magnitude (a.u.) : 0.68284
Magnitude (Debye) : 1.73565
Timings for individual modules:
Sum of individual times ... 3.041 sec (= 0.051 min)
GTO integral calculation ... 0.453 sec (= 0.008 min) 14.9 %
SCF iterations ... 2.588 sec (= 0.043 min) 85.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 677 msec
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