Faculty for Chemistry and Pharmacy - Group of Prof. Zipse
 

A Typical ORCA Output File

The first thing you will see in ORCA output is some information on the program version and on contributors to this particular version.

                                 *****************
                                 * 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                       #
                  #                theochem@thch.uni-bonn.de             #
                  #                                                      #
                  #                   All rights reserved                #
                  #                         -***-                        #
                  ########################################################


                         Program Version 2.6 - Revision 04 -
                                (SVN: $Rev: 725$)
                ($Date: 2007-07-13 10:10:10 +0200 (Fri, 13 Jul 2007) $)

   
 With contributions from (in alphabetic order):
   Ute Becker           : Parallelization
   Dmitry Ganyushin     : Spin-Orbit,Magnetic field MRCI
   Simone Kossmann      : meta GGA functionals
   Taras Petrenko       : Resonance Raman, NRVS 
   Christoph Riplinger  : Improved optimizer
   Frank Wennmohs       : Multiple parts of the code

 
 We gratefully acknowledge several collegues who have allowed us to 
 interface, adapt or use parts of their codes:
   Markus Reiher, Alexander Wolf and Bernd Hess : otool_dkh (higher order DKH)
   Andreas Klamt, Michael Diedenhofen           : otool_cosmo (COSMO solvation model)
   Alain StAmant                                : redundant internal coordinate setup
   Reinhart Ahlrichs                            : matrix diagonalization, basis sets
   Frank Weinhold                               : gennbo (NPA and NBO analysis)

The program then starts checking the actualy input file, building the basis set from libraries containing standard basis sets.

Building standard basis:
Your calculation utilizes the basis: 6-31G 
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972).  Note: Li and B come from J.D. Dill and J.A.
         Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
         D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K  - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
         (accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program

Done building standard basis
Building standard basis:
Your calculation utilizes the basis: 6-31G 
Cite in your paper:
H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
Li - Ne: 2257 (1972).  Note: Li and B come from J.D. Dill and J.A.
         Pople, J. Chem. Phys. 62, 2921 (1975).
Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
         D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
K  - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
         (accepted, 1998)
Note: He and Ne are unpublished basis sets taken from the Gaussian program

Done building standard basis

Once the input file has been processes, ORCA echos the file to the output file:

================================================================================
                                       INPUT FILE
================================================================================
NAME = /scr1/zipse/thi2.inp
|  1> ##
|  2> # thi2
|  3> # UB3LYP/G 6-31G(d) sp for CH3S radical
|  4> # geom taken from G03 opt of A' state at UB3LYP/6-31G(d)
|  5> # 6-31G(d) basis using Pople-style d-exponents
|  6> #
|  7> ! UKS  B3LYP/G VeryTightSCF Grid5
|  8> %basis
|  9>  Basis=_6_31G_d
| 10> end
| 11> %output
| 12>  PrintLevel=Normal
| 13>  Print[ P_Basis       ] 2
| 14>  Print[ P_GuessOrb    ] 1
| 15>  Print[ P_MOs         ] 1
| 16>  Print[ P_Density     ] 1
| 17>  Print[ P_SpinDensity ] 1
| 18> end
| 19> * xyz 0 2
| 20> C       0.004228    1.115137    0.000000
| 21> S       0.004228   -0.697639    0.000000
| 22> H      -1.047604    1.433182    0.000000
| 23> H       0.477299    1.519107    0.899333
| 24> H       0.477299    1.519107   -0.899333
| 25> *
| 26>
| 27> $new_job
| 28> ##
| 29> # thi2
| 30> # UB3LYP/G 6-31G(d) sp for CH3S radical
| 31> # using identical geom, now calc. A'' state energy
| 32> #
| 33> ! UKS  B3LYP/G VeryTightSCF Grid5
| 34> %basis
| 35>  Basis=_6_31G_d
| 36> end
| 37> %scf
| 38>  rotate {11, 12, 90, 1, 1} end
| 39> end
| 40> %output
| 41>  PrintLevel=Normal
| 42>  Print[ P_Basis       ] 2
| 43>  Print[ P_GuessOrb    ] 1
| 44>  Print[ P_MOs         ] 1
| 45>  Print[ P_Density     ] 1
| 46>  Print[ P_SpinDensity ] 1
| 47> end
| 48> * xyz 0 2
| 49> C       0.004228    1.115137    0.000000
| 50> S       0.004228   -0.697639    0.000000
| 51> H      -1.047604    1.433182    0.000000
| 52> H       0.477299    1.519107    0.899333
| 53> H       0.477299    1.519107   -0.899333
| 54> *
| 55>
| 56>
| 57>
| 58>                          ****END OF INPUT****
================================================================================

Jobs-specific output starts with listing the current structure of the system to the output file in various formats:

                 $$$$$$$$$$$$$$$$  JOB NUMBER  1 $$$$$$$$$$$$$$


                       ****************************
                       * Single Point Calculation *
                       ****************************

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     0.004228    1.115137    0.000000
  S     0.004228   -0.697639    0.000000
  H    -1.047604    1.433182    0.000000
  H     0.477299    1.519107    0.899333
  H     0.477299    1.519107   -0.899333

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB    ZA    FRAG    MASS        X           Y           Z
   0 C   6.0000    0    12.011    0.007990    2.107304    0.000000
   1 S  16.0000    0    32.060    0.007990   -1.318347    0.000000
   2 H   1.0000    0     1.008   -1.979685    2.708321    0.000000
   3 H   1.0000    0     1.008    0.901964    2.870696    1.699493
   4 H   1.0000    0     1.008    0.901964    2.870696   -1.699493

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C     0   0   0   0.000000     0.000     0.000
 S     1   0   0   1.812776     0.000     0.000
 H     1   2   0   1.098864   106.824     0.000
 H     1   2   3   1.093521   111.680   117.745
 H     1   2   3   1.093521   111.680   242.255

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C     0   0   0   0.000000     0.000     0.000
 S     1   0   0   3.425650     0.000     0.000
 H     1   2   0   2.076553   106.824     0.000
 H     1   2   3   2.066455   111.680   117.745
 H     1   2   3   2.066455   111.680   242.255

The actual basis set used in the calculation is then printed to the output file in a format suitable for use in an input file (due to the "Print[ P_Basis ] 2" command in the "%output" block. The exponent "0.8000000000" for the d-type polarization functions on carbon tells you that in this case the original exponents suggested by Pole are being used. That this version of the 6-31G(d) basis uses 5 spherical (and not 6 cartesian) d-type polarization functions is reflected by the overall sum of basis functions of 38 (and not 40).

---------------------
BASIS SET INFORMATION
---------------------
There are 3 groups of distinct atoms

 Group   1 Type C  : 10s4p1d contracted to 3s2p1d pattern {631/31/1}
 Group   2 Type S  : 16s10p1d contracted to 4s3p1d pattern {6631/631/1}
 Group   3 Type H  : 4s contracted to 2s pattern {31}

Atom   0C   basis set group =>   1
Atom   1S   basis set group =>   2
Atom   2H   basis set group =>   3
Atom   3H   basis set group =>   3
Atom   4H   basis set group =>   3

-------------------------
BASIS SET IN INPUT FORMAT
-------------------------

  # Basis set for element : H
  NewGTO 1
  s 3
   1      18.7311370000      0.0334945995
   2       2.8253937000      0.2347269467
   3       0.6401217000      0.8137573184
  s 1
   1       0.1612778000      1.0000000000
  end;

  # Basis set for element : C
  NewGTO 6
  s 6
   1    3047.5249000000      0.0018347002
   2     457.3695100000      0.0140373012
   3     103.9486900000      0.0688426061
   4      29.2101550000      0.2321844206
   5       9.2866630000      0.4679413416
   6       3.1639270000      0.3623120322
  s 3
   1       7.8682724000     -0.1193324086
   2       1.8812885000     -0.1608542116
   3       0.5442493000      1.1434564826
  p 3
   1       7.8682724000      0.0689990956
   2       1.8812885000      0.3164239798
   3       0.5442493000      0.7443082524
  s 1
   1       0.1687144000      1.0000000000
  p 1
   1       0.1687144000      1.0000000000
  d 1
   1       0.8000000000      1.0000000000
  end;

  # Basis set for element : S
  NewGTO 16
  s 6
   1   21917.1000000000      0.0018690012
   2    3301.4900000000      0.0142300092
   3     754.1460000000      0.0696960451
   4     212.7110000000      0.2384871542
   5      67.9896000000      0.4833073125
   6      23.0515000000      0.3380742186
  s 6
   1     423.7350000000     -0.0023767005
   2     100.7100000000     -0.0316930066
   3      32.1599000000     -0.1133170236
   4      11.8079000000      0.0560900117
   5       4.6311000000      0.5922551234
   6       1.8702500000      0.4550060948
  p 6
   1     423.7350000000      0.0040610003
   2     100.7100000000      0.0306810024
   3      32.1599000000      0.1304520103
   4      11.8079000000      0.3272050259
   5       4.6311000000      0.4528510358
   6       1.8702500000      0.2560420203
  s 3
   1       2.6158400000     -0.2503731142
   2       0.9221670000      0.0669567631
   3       0.3412870000      1.0545062691
  p 3
   1       2.6158400000     -0.0145109929
   2       0.9221670000      0.3102628472
   3       0.3412870000      0.7544826285
  s 1
   1       0.1171670000      1.0000000000
  p 1
   1       0.1171670000      1.0000000000
  d 1
   1       0.6500000000      1.0000000000
  end;

------------------------------------------------------------------------------
                           ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------

                         BASIS SET STATISTICS AND STARTUP INFO

 # of primitive gaussian shells          ...   54
 # of primitive gaussian functions       ...   90
 # of contracted shell                   ...   20
 # of contracted basis functions         ...   38
 Highest angular momentum                ...    2
 Maximum contraction depth               ...    6
 Integral threshhold             Thresh  ...  1.000e-12
 Primitive cut-off               TCut    ...  1.000e-14


                              INTEGRAL EVALUATION

 One electron integrals                  ... done
 Pre-screening matrix                    ... done
 Shell pair data                         ... done (   0.003 sec)

The following output section concerns details of the SCF calculation as well as selection of an initial guess. Due to the "Print[ P_GuessOrb ] 1" setting the inital guess is printed to the output file. This is helpful in understanding and controling the wavefunction of a particular electronic state. The 38 initial guess orbitals are printed using the indices 0 - 37.

-------------------------------------------------------------------------------
                                 ORCA SCF
-------------------------------------------------------------------------------

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-3
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000


General Settings:
 Integral files         IntName         .... /scr1/zipse/thi2
 Hartree-Fock type      HFTyp           .... UHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    2
 Number of Electrons    NEL             ....   25
 Basis Dimension        Dim             ....   38
 Nuclear Repulsion      ENuc            ....     48.1188395268 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        .... off
 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
 Reset frequeny         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
 Energy Change          TolE            ....  1.000e-08 Eh
 1-El. energy change                    ....  1.000e-05 Eh
 DIIS Error             TolErr          ....  1.000e-08


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 2.029e-02
Time for diagonalization                   ...    0.009 sec
Time for construction of square roots      ...    0.003 sec
Total time needed                          ...    0.013 sec

-------------------
DFT GRID GENERATION
-------------------

General Integration Accuracy     IntAcc      ...  5.010
Radial Grid Type                 RadialGrid  ... Gauss-Chebyshev
Angular Grid (max. acc.)         AngularGrid ... Lebedev-434
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)     ...  42514 (   0.2 sec)
# of grid points (after weights+screening)   ...  41403 (   0.3 sec)
Reduced shell lists constructed in    3.3 sec

Total number of grid points                  ...    41403
Total number of batches                      ...       80
Average number of points per batch           ...      517
Average number of grid points per atom       ...     8281
Average number of shells per batch           ...    18.27 (91.36%)
Average number of basis functions per batch  ...    35.51 (93.44%)
Average number of large shells per batch     ...    17.65 (96.62%)
Average number of large basis fcns per batch ...    34.35 (96.73%)

Time for grid setup =    3.827 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)
Starting the XC term evaluation                    ... done (   5.2 sec)
  promolecular density results
     # of electrons  =     24.998531349
     EX              =    -30.999157874
     EC              =     -0.925871437
     EX+EC           =    -31.925029311
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 (  10.0 sec)
                      ------------------

----------------------
INITIAL GUESS ORBITALS
----------------------
                      0         1         2         3         4         5
                 -88.16216 -10.10708  -7.73376  -5.76030  -5.75850  -5.75850
                   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000
                  --------  --------  --------  --------  --------  --------
  0C   1s        -0.000040 -0.995112  0.000216  0.000292 -0.000010  0.000000
  0C   2s        -0.000224 -0.039136  0.001033  0.001701 -0.000112  0.000000
  0C   1pz        0.000000  0.000000 -0.000000  0.000000  0.000000  0.000063
  0C   1px        0.000010  0.000120 -0.000061 -0.000047 -0.000086  0.000000
  0C   1py       -0.000141 -0.000242  0.001027  0.001401  0.000015 -0.000000
  0C   3s         0.000620  0.032448 -0.003393 -0.007129  0.000368 -0.000000
  0C   2pz       -0.000000 -0.000000  0.000000 -0.000000  0.000000  0.000697
  0C   2px       -0.000071 -0.000460  0.000450  0.000452 -0.000630  0.000000
  0C   2py        0.000125 -0.000487 -0.001125  0.002055 -0.000010  0.000000
  0C   1dz2      -0.000151 -0.000209  0.000768  0.000944 -0.000077  0.000000
  0C   1dxz       0.000000  0.000000  0.000000 -0.000000  0.000000  0.000080
  0C   1dyz       0.000000 -0.000000 -0.000000  0.000000 -0.000000 -0.000469
  0C   1dx2y2    -0.000248 -0.000263  0.001256  0.001556  0.000068 -0.000000
  0C   1dxy      -0.000003 -0.000035  0.000015  0.000011  0.000472 -0.000000
  1S   1s         0.996646  0.000008 -0.280485  0.000639 -0.000001  0.000000
  1S   2s         0.012408 -0.000051  1.025963 -0.002378 -0.000001 -0.000000
  1S   1pz        0.000000 -0.000000 -0.000000  0.000000 -0.000000 -0.990348
  1S   1px       -0.000001 -0.000007 -0.000000 -0.003370  0.990341 -0.000000
  1S   1py        0.000055 -0.000018  0.001535  0.989807  0.003382 -0.000000
  1S   3s        -0.004287 -0.000083  0.041466  0.001345 -0.000045  0.000000
  1S   2pz       -0.000000  0.000000 -0.000000  0.000000 -0.000000 -0.032181
  1S   2px        0.000005  0.000040 -0.000032 -0.000141  0.032186 -0.000000
  1S   2py       -0.000240 -0.000728  0.001792  0.034427  0.000075 -0.000000
  1S   4s         0.002260 -0.004937 -0.016728  0.001820  0.000020 -0.000000
  1S   3pz        0.000000 -0.000000  0.000000 -0.000000  0.000000  0.009494
  1S   3px       -0.000000 -0.000058  0.000004  0.000024 -0.009530  0.000000
  1S   3py        0.000288 -0.003251 -0.002168 -0.008652 -0.000010 -0.000000
  1S   1dz2       0.000032 -0.000058 -0.000258 -0.000795 -0.000016  0.000000
  1S   1dxz      -0.000000 -0.000000  0.000000  0.000000  0.000000  0.000018
  1S   1dyz      -0.000000 -0.000000 -0.000000  0.000000 -0.000000 -0.000312
  1S   1dx2y2     0.000058 -0.000090 -0.000458 -0.001387  0.000011 -0.000000
  1S   1dxy       0.000003  0.000002 -0.000019 -0.000024  0.000303 -0.000000
  2H   1s         0.000029  0.000759 -0.000106  0.000380  0.000074 -0.000000
  2H   2s        -0.000414 -0.005971  0.002660  0.002272 -0.001878  0.000000
  3H   1s         0.000040  0.000884 -0.000175  0.000251 -0.000089  0.000130
  3H   2s        -0.000339 -0.005816  0.002184  0.001838  0.000769 -0.001576
  4H   1s         0.000040  0.000884 -0.000175  0.000251 -0.000089 -0.000130
  4H   2s        -0.000339 -0.005816  0.002184  0.001838  0.000769  0.001576
                      6         7         8         9        10        11
                  -0.78347  -0.63088  -0.48327  -0.47750  -0.39281  -0.25312
                   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000
                  --------  --------  --------  --------  --------  --------
  0C   1s        -0.182455  0.089977  0.000000 -0.002137  0.027866 -0.000000
  0C   2s         0.382299 -0.198631 -0.000000  0.005376 -0.061932  0.000000
  0C   1pz        0.000000  0.000000 -0.505430 -0.000000  0.000000 -0.096986

.
.
.
.
.

                     36        37
                   2.02864   2.03491
                   0.00000   0.00000
                  --------  --------
  0C   1s        -0.000000  0.002061
  0C   2s        -0.000000  0.012014
  0C   1pz        0.116490  0.000000
  0C   1px        0.000000 -0.111270
  0C   1py        0.000000 -0.005617
  0C   3s         0.000000 -0.045366
  0C   2pz        0.557640  0.000000
  0C   2px        0.000000 -0.518810
  0C   2py        0.000000  0.016665
  0C   1dz2       0.000000 -0.776903
  0C   1dxz       0.869319  0.000000
  0C   1dyz       0.716970  0.000000
  0C   1dx2y2    -0.000000  0.588858
  0C   1dxy       0.000000 -0.568965
  1S   1s        -0.000000  0.000846
  1S   2s         0.000000 -0.005656
  1S   1pz       -0.008618 -0.000000
  1S   1px       -0.000000  0.005272
  1S   1py        0.000000 -0.008021
  1S   3s         0.000000  0.004416
  1S   2pz        0.027291  0.000000
  1S   2px        0.000000 -0.016240
  1S   2py       -0.000000  0.029839
  1S   4s        -0.000000  0.036527
  1S   3pz       -0.122219 -0.000000
  1S   3px       -0.000000  0.116099
  1S   3py       -0.000000  0.022067
  1S   1dz2      -0.000000  0.006449
  1S   1dxz      -0.028794 -0.000000
  1S   1dyz       0.013597  0.000000
  1S   1dx2y2     0.000000 -0.052647
  1S   1dxy      -0.000000  0.008854
  2H   1s         0.000000 -0.801940
  2H   2s        -0.000000  0.082085
  3H   1s        -0.694501  0.395349
  3H   2s         0.044317 -0.044935
  4H   1s         0.694501  0.395349
  4H   2s        -0.044317 -0.044935

Results from the SCF calculation are listed next. In this particular case the system is well behaved and convergence is achieved within 10 cycles. The final SCF energy is that reported as "Total Energy" and various components of the DFT energy (exchange and correlation energies) are listed separately as well.

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0   -438.0056659799   0.000000000000 0.02803425  0.00190864  0.1603435 0.7000
  1   -438.0293651111  -0.023699131296 0.01909983  0.00139338  0.0803360 0.7000
                               ***Turning on DIIS***
  2   -438.0385804041  -0.009215292957 0.03192953  0.00239556  0.0277666 0.0000
  3   -438.0517835231  -0.013203118946 0.01261420  0.00092525  0.0447143 0.0000
  4   -438.0558285483  -0.004045025259 0.00588552  0.00033228  0.0083584 0.0000
  5   -438.0560311943  -0.000202645958 0.00136095  0.00009154  0.0021770 0.0000
  6   -438.0560500855  -0.000018891246 0.00133786  0.00005874  0.0005284 0.0000
  7   -438.0560538450  -0.000003759521 0.00026293  0.00001281  0.0001127 0.0000
  8   -438.0560537897   0.000000055374 0.00007893  0.00000426  0.0000593 0.0000
  9   -438.0560538586  -0.000000068923 0.00001273  0.00000075  0.0000042 0.0000
                 **** Energy Check signals convergence ****

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  10 CYCLES          *
               *****************************************************


----------------
TOTAL SCF ENERGY
----------------

Total Energy       :         -438.05605386 Eh          -11920.11123 eV

Components:
Nuclear Repulsion  :           48.11883953 Eh            1309.38019 eV
Electronic Energy  :         -486.17489339 Eh          -13229.49142 eV

One Electron Energy:         -698.30978912 Eh          -19001.97540 eV
Two Electron Energy:          212.13489574 Eh            5772.48398 eV

Virial components:
Potential Energy   :         -875.08332653 Eh          -23812.22791 eV
Kinetic Energy     :          437.02727267 Eh           11892.11667 eV
Virial Ratio       :            2.00235404


DFT components:
N(Alpha)           :       13.000000367397 electrons
N(Beta)            :       12.000000082438 electrons
N(Total)           :       25.000000449834 electrons
E(X)               :      -24.791565246813 Eh
E(C)               :       -1.182239277357 Eh
E(XC)              :      -25.973804524170 Eh

---------------
SCF CONVERGENCE
---------------

  Last Energy change         ...   -2.6967e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.7933e-06  Tolerance :   1.0000e-08
  Last RMS-Density change    ...    2.7437e-07  Tolerance :   1.0000e-09
  Last DIIS Error            ...    9.0410e-07  Tolerance :   1.0000e-08

             **** THE GBW FILE WAS UPDATED (/scr1/zipse/thi2.gbw) ****
             **** DENSITY FILE WAS UPDATED (/scr1/zipse/thi2.scfp.tmp) ****
             **** ENERGY FILE WAS UPDATED (/scr1/zipse/thi2.en.tmp) ****
----------------------
UHF SPIN CONTAMINATION
----------------------
  
Warning: in a DFT calculation there is little theoretical justification to
         calculate  as in Hartree-Fock theory. We will do it anyways
         but you should keep in mind that the values have only limited relevance

Expectation value of      :     0.752487
Ideal value S*(S+1) for S=0.5   :     0.750000
Deviation                       :     0.002487

The converged orbitals are described next, separated in spin-up (alpha) and spin-down (beta) orbitals. The first block of orbital coefficients describes alpha orbitals 0 - 37, and the second set describes the corresponding beta orbitals.

----------------
ORBITAL ENERGIES
----------------
                 SPIN UP ORBITALS
  NO   OCC          E(Eh)            E(eV)
   0   1.0000     -88.871752     -2418.3233
   1   1.0000     -10.213057      -277.9114
   2   1.0000      -7.947154      -216.2530
   3   1.0000      -5.917281      -161.0174
   4   1.0000      -5.908219      -160.7708
   5   1.0000      -5.898738      -160.5128
   6   1.0000      -0.780624       -21.2419
   7   1.0000      -0.631567       -17.1858
   8   1.0000      -0.442431       -12.0392
   9   1.0000      -0.436840       -11.8870
  10   1.0000      -0.368823       -10.0362
  11   1.0000      -0.282889        -7.6978
  12   1.0000      -0.241535        -6.5725
  13   0.0000       0.045959         1.2506
  14   0.0000       0.117083         3.1860
  15   0.0000       0.139678         3.8008
  16   0.0000       0.147475         4.0130
  17   0.0000       0.321072         8.7368
  18   0.0000       0.358861         9.7651
  19   0.0000       0.367866        10.0101
  20   0.0000       0.384830        10.4718
  21   0.0000       0.507391        13.8068
  22   0.0000       0.522153        14.2085
  23   0.0000       0.581963        15.8360
  24   0.0000       0.746877        20.3236
  25   0.0000       0.751283        20.4435
  26   0.0000       0.818747        22.2792
  27   0.0000       0.850840        23.1525
  28   0.0000       0.864785        23.5320
  29   0.0000       0.877876        23.8882
  30   0.0000       0.899340        24.4723
  31   0.0000       1.000258        27.2184
  32   0.0000       1.206560        32.8322
  33   0.0000       1.687851        45.9288
  34   0.0000       1.695539        46.1380
  35   0.0000       2.143193        58.3192
  36   0.0000       2.212762        60.2123
  37   0.0000       2.215015        60.2736

                 SPIN DOWN ORBITALS
  NO   OCC          E(Eh)            E(eV)
   0   1.0000     -88.866359     -2418.1766
   1   1.0000     -10.213279      -277.9174
   2   1.0000      -7.941794      -216.1072
   3   1.0000      -5.904978      -160.6826
   4   1.0000      -5.899857      -160.5433
   5   1.0000      -5.895535      -160.4257
   6   1.0000      -0.765136       -20.8204
   7   1.0000      -0.604333       -16.4447
   8   1.0000      -0.435246       -11.8436
   9   1.0000      -0.430464       -11.7135
  10   1.0000      -0.357969        -9.7408
  11   1.0000      -0.228258        -6.2112
  12   0.0000      -0.149831        -4.0771
  13   0.0000       0.056008         1.5241
  14   0.0000       0.120441         3.2774
  15   0.0000       0.143452         3.9035
  16   0.0000       0.148042         4.0284
  17   0.0000       0.334417         9.0999
  18   0.0000       0.373502        10.1635
  19   0.0000       0.390676        10.6308
  20   0.0000       0.397052        10.8043
  21   0.0000       0.521923        14.2022
  22   0.0000       0.524308        14.2671
  23   0.0000       0.584785        15.9128
  24   0.0000       0.795728        21.6529
  25   0.0000       0.798129        21.7182
  26   0.0000       0.851081        23.1591
  27   0.0000       0.858133        23.3510
  28   0.0000       0.881086        23.9756
  29   0.0000       0.888231        24.1700
  30   0.0000       0.903803        24.5937
  31   0.0000       1.010346        27.4929
  32   0.0000       1.210200        32.9312
  33   0.0000       1.687558        45.9208
  34   0.0000       1.699148        46.2362
  35   0.0000       2.144434        58.3530
  36   0.0000       2.212921        60.2166
  37   0.0000       2.217499        60.3412
------------------
MOLECULAR ORBITALS
------------------
                      0         1         2         3         4         5
                 -88.87175 -10.21306  -7.94715  -5.91728  -5.90822  -5.89874
                   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000
                  --------  --------  --------  --------  --------  --------
  0C   1s         0.000039 -0.995287 -0.000157  0.000017  0.000230 -0.000000
  0C   2s         0.000222 -0.036582 -0.000904  0.000146  0.001495 -0.000000
  0C   1pz       -0.000000 -0.000000  0.000000 -0.000000  0.000000  0.000039
  0C   1px       -0.000010  0.000124  0.000045  0.000060 -0.000042 -0.000000
  0C   1py        0.000139  0.000381 -0.000832  0.000022  0.001217  0.000000
  0C   3s        -0.000611  0.029059  0.002901 -0.000524 -0.006340  0.000000
  0C   2pz        0.000000  0.000000  0.000000 -0.000000 -0.000000  0.000709
  0C   2px        0.000070 -0.000417 -0.000363  0.000699  0.000381 -0.000000
  0C   2py       -0.000125 -0.000824  0.000971  0.000070  0.001862 -0.000000
  0C   1dz2       0.000149 -0.000162 -0.000649  0.000101  0.000817  0.000000
  0C   1dxz      -0.000000  0.000000  0.000000 -0.000000 -0.000000  0.000076
  0C   1dyz      -0.000000  0.000000  0.000000 -0.000000  0.000000 -0.000420
  0C   1dx2y2     0.000245 -0.000237 -0.001049 -0.000027  0.001356  0.000000
  0C   1dxy       0.000003 -0.000025 -0.000012 -0.000452  0.000021 -0.000000
  1S   1s        -0.996622  0.000009  0.280876  0.000016  0.001924  0.000000
  1S   2s        -0.012496 -0.000058 -1.026938 -0.000055 -0.007226 -0.000000
  1S   1pz       -0.000000  0.000000  0.000000  0.000000  0.000000 -0.991317
  1S   1px        0.000000 -0.000006 -0.000117 -0.990643  0.023847 -0.000000
  1S   1py       -0.000099 -0.000016 -0.006289  0.023820  0.990321  0.000000
  1S   3s         0.004228 -0.000083 -0.037019  0.000065  0.000972  0.000000
  1S   2pz        0.000000 -0.000000 -0.000000  0.000000  0.000000 -0.028946
  1S   2px       -0.000005  0.000035  0.000017 -0.030212  0.000688 -0.000000
  1S   2py        0.000253 -0.000661 -0.001730  0.000814  0.031633  0.000000
  1S   4s        -0.002228 -0.004576  0.014376  0.000041  0.001800 -0.000000
  1S   3pz       -0.000000  0.000000 -0.000000 -0.000000 -0.000000  0.008134
  1S   3px        0.000000 -0.000051  0.000000  0.008610 -0.000210  0.000000
  1S   3py       -0.000295 -0.003006  0.001928 -0.000198 -0.007612 -0.000000
  1S   1dz2      -0.000031 -0.000075  0.000747 -0.000003 -0.000800  0.000000
  1S   1dxz       0.000000  0.000000  0.000000 -0.000000 -0.000000  0.000007
  1S   1dyz       0.000000 -0.000000 -0.000000  0.000000  0.000000 -0.000557
  1S   1dx2y2    -0.000055 -0.000121 -0.000042 -0.000062 -0.001413  0.000000
  1S   1dxy      -0.000003  0.000002  0.000032 -0.000541 -0.000002  0.000000
  2H   1s        -0.000029  0.000592  0.000079 -0.000036  0.000345 -0.000000
  2H   2s         0.000410 -0.005262 -0.002249  0.001806  0.001941 -0.000000
  3H   1s        -0.000040  0.000685  0.000151  0.000078  0.000233  0.000095
  3H   2s         0.000336 -0.005100 -0.001892 -0.000675  0.001616 -0.001391
  4H   1s        -0.000040  0.000685  0.000151  0.000078  0.000233 -0.000095
  4H   2s         0.000336 -0.005100 -0.001892 -0.000675  0.001616  0.001391
 .
 .
 .
                      36        37
                   2.21292   2.21750
                   0.00000   0.00000
                  --------  --------
  0C   1s         0.000000 -0.002094
  0C   2s         0.000000 -0.007240
  0C   1pz        0.129760  0.000000
  0C   1px       -0.000000  0.123910
  0C   1py       -0.000000  0.006384
  0C   3s        -0.000000  0.037125
  0C   2pz        0.533210  0.000000
  0C   2px       -0.000000  0.496605
  0C   2py        0.000000 -0.005414
  0C   1dz2      -0.000000  0.787573
  0C   1dxz       0.869957  0.000000
  0C   1dyz       0.718336  0.000000
  0C   1dx2y2     0.000000 -0.576623
  0C   1dxy      -0.000000  0.570012
  1S   1s         0.000000 -0.000657
  1S   2s        -0.000000  0.004644
  1S   1pz       -0.008743 -0.000000
  1S   1px        0.000000 -0.005506
  1S   1py       -0.000000  0.006544
  1S   3s        -0.000000 -0.002576
  1S   2pz        0.027817  0.000000
  1S   2px       -0.000000  0.017096
  1S   2py        0.000000 -0.023679
  1S   4s         0.000000 -0.027096
  1S   3pz       -0.117003 -0.000000
  1S   3px        0.000000 -0.111539
  1S   3py        0.000000 -0.016770
  1S   1dz2      -0.000000 -0.010232
  1S   1dxz      -0.028924 -0.000000
  1S   1dyz       0.016929  0.000000
  1S   1dx2y2    -0.000000  0.046790
  1S   1dxy       0.000000 -0.005481
  2H   1s        -0.000000  0.792686
  2H   2s         0.000000 -0.084108
  3H   1s        -0.689924 -0.396636
  3H   2s         0.047547  0.045203
  4H   1s         0.689924 -0.396636
  4H   2s        -0.047547  0.045203

In subsequent parts of the output you will find the alpha and beta electron density and several different types of population analyses. The Mulliken population analysis results are described first. In this particular case the spin densities are largest on sulfur and appear to be exclusively described by the px orbital. Considering the orientation of the molecule in the cartesian coordinate system shown before, this corresponds to the A' state in the Cs point group. Practically the same results are also obtained from the Loewdin population analysis.

-------
DENSITY
-------
                  0          1          2          3          4          5
      0       1.030186  -0.040347   0.000000  -0.000714  -0.004845  -0.107620
      1      -0.040347   0.150182   0.000000   0.001512   0.010204   0.151459
      2       0.000000   0.000000   0.211289   0.000000   0.000000  -0.000000
.
.
.
     34      -0.015516  -0.026003
     35      -0.026003  -0.030393
     36       0.103415   0.074218
     37       0.074218   0.063332



                    ********************************
                    * MULLIKEN POPULATION ANALYSIS *
                    ********************************

------------------------------------------
MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES
------------------------------------------
   0 C :   -0.598541   -0.032966
   1 S :    0.009159    0.976876
   2 H :    0.200483    0.038645
   3 H :    0.194450    0.008722
   4 H :    0.194450    0.008722
Sum of atomic charges       :   -0.0000000
Sum of atomic spin densities:    1.0000000

---------------------------------------------------
MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES
---------------------------------------------------
CHARGE
  0 C s       :     3.374959  s :     3.374959
      pz      :     1.130017  p :     3.189110
      px      :     1.112568
      py      :     0.946525
      dz2     :     0.007192  d :     0.034472
      dxz     :     0.005565
      dyz     :     0.009492
      dx2y2   :     0.008128
      dxy     :     0.004094
  1 S s       :     5.933181  s :     5.933181
      pz      :     3.966339  p :    10.023537
      px      :     3.030270
      py      :     3.026927
      dz2     :     0.005676  d :     0.034124
      dxz     :     0.000022
      dyz     :     0.005042
      dx2y2   :     0.017639
      dxy     :     0.005745
  2 H s       :     0.799517  s :     0.799517
  3 H s       :     0.805550  s :     0.805550
  4 H s       :     0.805550  s :     0.805550

SPIN
  0 C s       :    -0.007868  s :    -0.007868
      pz      :    -0.003924  p :    -0.028608
      px      :    -0.001991
      py      :    -0.022693
      dz2     :     0.000316  d :     0.003510
      dxz     :     0.000039
      dyz     :    -0.000075
      dx2y2   :     0.000189
      dxy     :     0.003041
  1 S s       :     0.017243  s :     0.017243
      pz      :     0.001082  p :     0.958507
      px      :     0.947758
      py      :     0.009667
      dz2     :     0.000040  d :     0.001125
      dxz     :     0.000000
      dyz     :     0.000055
      dx2y2   :     0.000914
      dxy     :     0.000116
  2 H s       :     0.038645  s :     0.038645
  3 H s       :     0.008722  s :     0.008722
  4 H s       :     0.008722  s :     0.008722
  
  
                     *******************************
                     * LOEWDIN POPULATION ANALYSIS *
                     *******************************

-----------------------------------------
LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES
-----------------------------------------
   0 C :   -0.479017   -0.007984
   1 S :    0.028469    0.954906
   2 H :    0.161481    0.037133
   3 H :    0.144533    0.007972
   4 H :    0.144533    0.007972
   
--------------------------------------------------
LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES
--------------------------------------------------
CHARGE
  0 C s       :     3.036783  s :     3.036783
      pz      :     1.168971  p :     3.375322
      px      :     1.153971
      py      :     1.052380
      dz2     :     0.013328  d :     0.066912
      dxz     :     0.009900
      dyz     :     0.017821
      dx2y2   :     0.017701
      dxy     :     0.008163
  1 S s       :     5.806207  s :     5.806207
      pz      :     3.957736  p :    10.125353
      px      :     3.030801
      py      :     3.136816
      dz2     :     0.006846  d :     0.039970
      dxz     :     0.000027
      dyz     :     0.005306
      dx2y2   :     0.021820
      dxy     :     0.005972
  2 H s       :     0.838519  s :     0.838519
  3 H s       :     0.855467  s :     0.855467
  4 H s       :     0.855467  s :     0.855467

SPIN
  0 C s       :    -0.003275  s :    -0.003275
      pz      :    -0.002293  p :    -0.011941
      px      :     0.005662
      py      :    -0.015310
      dz2     :     0.000792  d :     0.007232
      dxz     :     0.000065
      dyz     :    -0.000088
      dx2y2   :     0.000688
      dxy     :     0.005775
  1 S s       :     0.008589  s :     0.008589
      pz      :     0.000929  p :     0.944997
      px      :     0.936582
      py      :     0.007485
      dz2     :    -0.000238  d :     0.001321
      dxz     :     0.000000
      dyz     :     0.000030
      dx2y2   :     0.001405
      dxy     :     0.000124
  2 H s       :     0.037133  s :     0.037133
  3 H s       :     0.007972  s :     0.007972
  4 H s       :     0.007972  s :     0.007972


                      *****************************
                      * 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 C      6.5985     6.0000    -0.5985     3.8219     3.8208     0.0011
  1 S     15.9908    16.0000     0.0092     1.9708     1.0646     0.9062
  2 H      0.7995     1.0000     0.2005     0.9169     0.9153     0.0016
  3 H      0.8056     1.0000     0.1944     0.9118     0.9117     0.0001
  4 H      0.8056     1.0000     0.1944     0.9118     0.9117     0.0001

  Mayer bond orders larger than 0.1
B(  0-C ,  1-S ) :   1.0438 B(  0-C ,  2-H ) :   0.9179 B(  0-C ,  3-H ) :   0.9296
B(  0-C ,  4-H ) :   0.9296

Output for the first job step is terminated by some timing and property information.

-------
TIMINGS
-------

Total SCF time: 0 hours 1 min 58 sec

Total time                  ....     118.388 sec
Sum of individual times     ....     132.050 sec  (111.5%)

Fock matrix formation       ....     118.035 sec  ( 99.7%)
  Coulomb formation         ....      25.773 sec  ( 21.8% of F)
  XC integration            ....      92.226 sec  ( 78.1% of F)
    Basis function eval.    ....      26.383 sec  ( 28.6% of XC)
    Density eval.           ....      23.923 sec  ( 25.9% of XC)
    XC-Functional eval.     ....      10.842 sec  ( 11.8% of XC)
    XC-Potential eval.      ....      28.412 sec  ( 30.8% of XC)
Diagonalization             ....       0.139 sec  (  0.1%)
Density matrix formation    ....       0.005 sec  (  0.0%)
Population analysis         ....       0.024 sec  (  0.0%)
Initial guess               ....       9.966 sec  (  8.4%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       0.054 sec  (  0.0%)
Grid generation             ....       3.827 sec  (  3.2%)

-------------------------   ----------------
FINAL SINGLE POINT ENERGY     -438.056053861
-------------------------   ----------------


                            ***************************************
                            *     ORCA property calculations      *
                            ***************************************

                                    ---------------------
                                    Active property flags
                                    ---------------------
   (+) Dipole Moment


------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... /scr1/zipse/thi2.gbw
Electron density file                           ... /scr1/zipse/thi2.scfp.tmp

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.05592      -3.77430      -0.00000
Nuclear contribution   :     -0.09285       4.47926       0.00000
                        -----------------------------------------
Total Dipole Moment    :     -0.03693       0.70497      -0.00000
                        -----------------------------------------
Magnitude (a.u.)       :      0.70593
Magnitude (Debye)      :      1.79434


Timings for individual modules:

Sum of individual times         ...      129.409 sec (=   2.157 min)
GTO integral calculation        ...        0.888 sec (=   0.015 min)   0.7 %
SCF iterations                  ...      128.522 sec (=   2.142 min)  99.3 %

The second job step starts like the first one with information on the structure of the system and the basis set selection.

                 $$$$$$$$$$$$$$$$  JOB NUMBER  2 $$$$$$$$$$$$$$


                       ****************************
                       * Single Point Calculation *
                       ****************************

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     0.004228    1.115137    0.000000
  S     0.004228   -0.697639    0.000000
  H    -1.047604    1.433182    0.000000
  H     0.477299    1.519107    0.899333
  H     0.477299    1.519107   -0.899333

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB    ZA    FRAG    MASS        X           Y           Z
   0 C   6.0000    0    12.011    0.007990    2.107304    0.000000
   1 S  16.0000    0    32.060    0.007990   -1.318347    0.000000
   2 H   1.0000    0     1.008   -1.979685    2.708321    0.000000
   3 H   1.0000    0     1.008    0.901964    2.870696    1.699493
   4 H   1.0000    0     1.008    0.901964    2.870696   -1.699493

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C     0   0   0   0.000000     0.000     0.000
 S     1   0   0   1.812776     0.000     0.000
 H     1   2   0   1.098864   106.824     0.000
 H     1   2   3   1.093521   111.680   117.745
 H     1   2   3   1.093521   111.680   242.255

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C     0   0   0   0.000000     0.000     0.000
 S     1   0   0   3.425650     0.000     0.000
 H     1   2   0   2.076553   106.824     0.000
 H     1   2   3   2.066455   111.680   117.745
 H     1   2   3   2.066455   111.680   242.255

---------------------
BASIS SET INFORMATION
---------------------
There are 3 groups of distinct atoms

 Group   1 Type C  : 10s4p1d contracted to 3s2p1d pattern {631/31/1}
 Group   2 Type S  : 16s10p1d contracted to 4s3p1d pattern {6631/631/1}
 Group   3 Type H  : 4s contracted to 2s pattern {31}

Atom   0C   basis set group =>   1
Atom   1S   basis set group =>   2
Atom   2H   basis set group =>   3
Atom   3H   basis set group =>   3
Atom   4H   basis set group =>   3

-------------------------
BASIS SET IN INPUT FORMAT
-------------------------

  # Basis set for element : H
  NewGTO 1
  s 3
   1      18.7311370000      0.0334945995
   2       2.8253937000      0.2347269467
   3       0.6401217000      0.8137573184
  s 1
   1       0.1612778000      1.0000000000
  end;

  # Basis set for element : C
  NewGTO 6
  s 6
   1    3047.5249000000      0.0018347002
   2     457.3695100000      0.0140373012
   3     103.9486900000      0.0688426061
   4      29.2101550000      0.2321844206
   5       9.2866630000      0.4679413416
   6       3.1639270000      0.3623120322
  s 3
   1       7.8682724000     -0.1193324086
   2       1.8812885000     -0.1608542116
   3       0.5442493000      1.1434564826
  p 3
   1       7.8682724000      0.0689990956
   2       1.8812885000      0.3164239798
   3       0.5442493000      0.7443082524
  s 1
   1       0.1687144000      1.0000000000
  p 1
   1       0.1687144000      1.0000000000
  d 1
   1       0.8000000000      1.0000000000
  end;

  # Basis set for element : S
  NewGTO 16
  s 6
   1   21917.1000000000      0.0018690012
   2    3301.4900000000      0.0142300092
   3     754.1460000000      0.0696960451
   4     212.7110000000      0.2384871542
   5      67.9896000000      0.4833073125
   6      23.0515000000      0.3380742186
  s 6
   1     423.7350000000     -0.0023767005
   2     100.7100000000     -0.0316930066
   3      32.1599000000     -0.1133170236
   4      11.8079000000      0.0560900117
   5       4.6311000000      0.5922551234
   6       1.8702500000      0.4550060948
  p 6
   1     423.7350000000      0.0040610003
   2     100.7100000000      0.0306810024
   3      32.1599000000      0.1304520103
   4      11.8079000000      0.3272050259
   5       4.6311000000      0.4528510358
   6       1.8702500000      0.2560420203
  s 3
   1       2.6158400000     -0.2503731142
   2       0.9221670000      0.0669567631
   3       0.3412870000      1.0545062691
  p 3
   1       2.6158400000     -0.0145109929
   2       0.9221670000      0.3102628472
   3       0.3412870000      0.7544826285
  s 1
   1       0.1171670000      1.0000000000
  p 1
   1       0.1171670000      1.0000000000
  d 1
   1       0.6500000000      1.0000000000
  end;

The second part will use the converged wave function of the first job step as guess (by default).

Checking for AutoStart:
The File: /scr1/zipse/thi2.gbw exists
Trying to determine its content:
     ... Fine, the file contains calculation information
     ... Fine, the calculation information was read
     ... Fine, the file contains a basis set
     ... Fine, the basis set was read
     ... Fine, the file contains a geometry
     ... Fine, the geometry was read
     ... Fine, the file contains a set of orbitals
     ... Fine, the orbitals can be read
     => possible old guess file was deleted
     => GBW file was renamed to GES file
     => GES file is set as startup file
     => Guess is set to MORead
     ... now leaving AutoStart

------------------------------------------------------------------------------
                           ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------

                         BASIS SET STATISTICS AND STARTUP INFO

 # of primitive gaussian shells          ...   54
 # of primitive gaussian functions       ...   90
 # of contracted shell                   ...   20
 # of contracted basis functions         ...   38
 Highest angular momentum                ...    2
 Maximum contraction depth               ...    6
 Integral threshhold             Thresh  ...  1.000e-12
 Primitive cut-off               TCut    ...  1.000e-14


                              INTEGRAL EVALUATION

 One electron integrals                  ... done
 Pre-screening matrix                    ... done
 Shell pair data                         ... done (   0.002 sec)

At the beginning of the actual SCF this inital guess is modified according to the directions given by the "rotate" command and then printed to the output file.

-------------------------------------------------------------------------------
                                 ORCA SCF
-------------------------------------------------------------------------------

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-3
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000


General Settings:
 Integral files         IntName         .... /scr1/zipse/thi2
 Hartree-Fock type      HFTyp           .... UHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    2
 Number of Electrons    NEL             ....   25
 Basis Dimension        Dim             ....   38
 Nuclear Repulsion      ENuc            ....     48.1188395268 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        .... off
 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
 Reset frequeny         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
 Energy Change          TolE            ....  1.000e-08 Eh
 1-El. energy change                    ....  1.000e-05 Eh
 DIIS Error             TolErr          ....  1.000e-08


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 2.029e-02
Time for diagonalization                   ...    0.008 sec
Time for construction of square roots      ...    0.003 sec
Total time needed                          ...    0.012 sec

---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: /scr1/zipse/thi2.ges
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
MOs were renormalized
MOs were reorthogonalized
-----------------
ORBITAL ROTATIONS
-----------------
  Rotation  11(1)   12(1) cos(t)= 0.000000  sin(t)= 1.000000
  Orbital Energies were swapped
                        ------------------
                      INITIAL GUESS DONE
                      ------------------
----------------------
INITIAL GUESS ORBITALS
----------------------
                      0         1         2         3         4         5
                 -88.87175 -10.21306  -7.94715  -5.91728  -5.90822  -5.89874
                   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000
                  --------  --------  --------  --------  --------  --------
  0C   1s         0.000039 -0.995287 -0.000157  0.000017  0.000230 -0.000000
  0C   2s         0.000222 -0.036582 -0.000904  0.000146  0.001495 -0.000000
  0C   1pz       -0.000000 -0.000000  0.000000 -0.000000  0.000000  0.000039
  0C   1px       -0.000010  0.000124  0.000045  0.000060 -0.000042 -0.000000
.
.
.
.
  3H   2s        -0.047203 -0.044494
  4H   1s        -0.689334  0.399909
  4H   2s         0.047203 -0.044494
-------------------
DFT GRID GENERATION
-------------------

General Integration Accuracy     IntAcc      ...  5.010
Radial Grid Type                 RadialGrid  ... Gauss-Chebyshev
Angular Grid (max. acc.)         AngularGrid ... Lebedev-434
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)     ...  42514 (   0.2 sec)
# of grid points (after weights+screening)   ...  41403 (   0.3 sec)
Reduced shell lists constructed in    3.2 sec

Total number of grid points                  ...    41403
Total number of batches                      ...       80
Average number of points per batch           ...      517
Average number of grid points per atom       ...     8281
Average number of shells per batch           ...    18.27 (91.36%)
Average number of basis functions per batch  ...    35.51 (93.44%)
Average number of large shells per batch     ...    17.65 (96.62%)
Average number of large basis fcns per batch ...    34.35 (96.73%)

Time for grid setup =    3.776 sec

Starting from the modified guess, the SCF algorithm converges quite quickly to a new solution of slightly higher energy as before (-438.05432121 Eh vs. -438.05605386 Eh).

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0   -438.0491097767   0.000000000000 0.01060238  0.00041738  0.0411652 0.7000
  1   -438.0504292083  -0.001319431647 0.01065162  0.00040929  0.0303106 0.7000
                               ***Turning on DIIS***
  2   -438.0514698534  -0.001040645054 0.02866876  0.00110554  0.0212750 0.0000
  3   -438.0542094924  -0.002739639062 0.00722102  0.00023991  0.0022054 0.0000
  4   -438.0542979940  -0.000088501572 0.00409703  0.00015430  0.0008991 0.0000
  5   -438.0543196359  -0.000021641897 0.00107209  0.00004466  0.0004771 0.0000
  6   -438.0543208865  -0.000001250603 0.00046620  0.00001661  0.0003564 0.0000
  7   -438.0543211777  -0.000000291245 0.00008180  0.00000340  0.0000510 0.0000
  8   -438.0543212133  -0.000000035514 0.00001586  0.00000074  0.0000094 0.0000
                 **** Energy Check signals convergence ****

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER   9 CYCLES          *
               *****************************************************


----------------
TOTAL SCF ENERGY
----------------

Total Energy       :         -438.05432121 Eh          -11920.06408 eV

Components:
Nuclear Repulsion  :           48.11883953 Eh            1309.38019 eV
Electronic Energy  :         -486.17316073 Eh          -13229.44428 eV

One Electron Energy:         -698.30852176 Eh          -19001.94092 eV
Two Electron Energy:          212.13536103 Eh            5772.49664 eV

Virial components:
Potential Energy   :         -875.08682746 Eh          -23812.32317 eV
Kinetic Energy     :          437.03250626 Eh           11892.25909 eV
Virial Ratio       :            2.00233808


DFT components:
N(Alpha)           :       13.000000375733 electrons
N(Beta)            :       12.000000290565 electrons
N(Total)           :       25.000000666297 electrons
E(X)               :      -24.792373019131 Eh
E(C)               :       -1.182202825737 Eh
E(XC)              :      -25.974575844868 Eh

---------------
SCF CONVERGENCE
---------------

  Last Energy change         ...    6.2948e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.8726e-06  Tolerance :   1.0000e-08
  Last RMS-Density change    ...    1.7984e-07  Tolerance :   1.0000e-09
  Last DIIS Error            ...    9.1297e-07  Tolerance :   1.0000e-08

             **** THE GBW FILE WAS UPDATED (/scr1/zipse/thi2.gbw) ****
             **** DENSITY FILE WAS UPDATED (/scr1/zipse/thi2.scfp.tmp) ****
             **** ENERGY FILE WAS UPDATED (/scr1/zipse/thi2.en.tmp) ****
----------------------
UHF SPIN CONTAMINATION
----------------------

Warning: in a DFT calculation there is little theoretical justification to
         calculate  as in Hartree-Fock theory. We will do it anyways
         but you should keep in mind that the values have only limited relevance

Expectation value of      :     0.752496
Ideal value S*(S+1) for S=0.5   :     0.750000
Deviation                       :     0.002496

The additional information on the new molecular orbitals, the spin density and the population analyses show that the new SCF energy corresponds to the A'' state in the Cs point group, the spin density being almost exclusively described through a pz orbital on sulfur.

----------------
ORBITAL ENERGIES
----------------
                 SPIN UP ORBITALS
  NO   OCC          E(Eh)            E(eV)
   0   1.0000     -88.871890     -2418.3271
   1   1.0000     -10.212314      -277.8912
   2   1.0000      -7.947338      -216.2581
   3   1.0000      -5.917543      -161.0245
   4   1.0000      -5.908395      -160.7756
   5   1.0000      -5.898841      -160.5156
   6   1.0000      -0.780555       -21.2400
   7   1.0000      -0.631479       -17.1834
   8   1.0000      -0.447163       -12.1679
   9   1.0000      -0.431112       -11.7312
  10   1.0000      -0.368622       -10.0307
  11   1.0000      -0.285237        -7.7617
  12   1.0000      -0.239739        -6.5236
  13   0.0000       0.045846         1.2475
  14   0.0000       0.118537         3.2255
  15   0.0000       0.141932         3.8622
  16   0.0000       0.144199         3.9239
  17   0.0000       0.321057         8.7364
  18   0.0000       0.358405         9.7527
  19   0.0000       0.367221         9.9926
  20   0.0000       0.385425        10.4880
  21   0.0000       0.507617        13.8130
  22   0.0000       0.520662        14.1679
  23   0.0000       0.582414        15.8483
  24   0.0000       0.747992        20.3539
  25   0.0000       0.749728        20.4011
  26   0.0000       0.836646        22.7663
  27   0.0000       0.838787        22.8245
  28   0.0000       0.871813        23.7232
  29   0.0000       0.880675        23.9644
  30   0.0000       0.884529        24.0692
  31   0.0000       1.000498        27.2249
  32   0.0000       1.206996        32.8440
  33   0.0000       1.683761        45.8175
  34   0.0000       1.701279        46.2942
  35   0.0000       2.142920        58.3118
  36   0.0000       2.208959        60.1088
  37   0.0000       2.219564        60.3974

                 SPIN DOWN ORBITALS
  NO   OCC          E(Eh)            E(eV)
   0   1.0000     -88.866488     -2418.1801
   1   1.0000     -10.212605      -277.8991
   2   1.0000      -7.941967      -216.1119
   3   1.0000      -5.905145      -160.6872
   4   1.0000      -5.900085      -160.5495
   5   1.0000      -5.895633      -160.4283
   6   1.0000      -0.764956       -20.8155
   7   1.0000      -0.604328       -16.4446
   8   1.0000      -0.436152       -11.8683
   9   1.0000      -0.429342       -11.6830
  10   1.0000      -0.357936        -9.7399
  11   1.0000      -0.226507        -6.1636
  12   0.0000      -0.151570        -4.1244
  13   0.0000       0.055996         1.5237
  14   0.0000       0.121835         3.3153
  15   0.0000       0.144660         3.9364
  16   0.0000       0.146015         3.9733
  17   0.0000       0.334407         9.0997
  18   0.0000       0.373393        10.1606
  19   0.0000       0.391334        10.6487
  20   0.0000       0.396332        10.7847
  21   0.0000       0.522708        14.2236
  22   0.0000       0.523701        14.2506
  23   0.0000       0.584989        15.9184
  24   0.0000       0.796167        21.6648
  25   0.0000       0.797944        21.7132
  26   0.0000       0.850279        23.1373
  27   0.0000       0.857335        23.3293
  28   0.0000       0.880669        23.9642
  29   0.0000       0.887669        24.1547
  30   0.0000       0.905686        24.6450
  31   0.0000       1.010693        27.5024
  32   0.0000       1.210130        32.9293
  33   0.0000       1.686739        45.8985
  34   0.0000       1.700743        46.2796
  35   0.0000       2.144331        58.3502
  36   0.0000       2.211103        60.1672
  37   0.0000       2.219640        60.3995
------------------
MOLECULAR ORBITALS
------------------
                      0         1         2         3         4         5
                 -88.87189 -10.21231  -7.94734  -5.91754  -5.90839  -5.89884
                   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000
                  --------  --------  --------  --------  --------  --------
  0C   1s         0.000039  0.995286 -0.000158 -0.000000 -0.000231 -0.000013
  0C   2s         0.000222  0.036582 -0.000908  0.000000 -0.001498 -0.000117
  0C   1pz        0.000000  0.000000 -0.000000  0.000038  0.000000  0.000000
.
.
.
  3H   2s        -0.047136  0.045755
  4H   1s        -0.689120 -0.391730
  4H   2s         0.047136  0.045755


-------
DENSITY
-------
                  0          1          2          3          4          5
      0       1.030164  -0.040247   0.000000   0.000342  -0.004805  -0.107574
      1      -0.040247   0.149881   0.000000  -0.000042   0.010183   0.151238
      2       0.000000   0.000000   0.207910   0.000000   0.000000  -0.000000
.
.
.
     35      -0.008828  -0.004022
     36       0.098736   0.066432
     37       0.066432   0.050543



                    ********************************
                    * MULLIKEN POPULATION ANALYSIS *
                    ********************************

------------------------------------------
MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES
------------------------------------------
   0 C :   -0.600714   -0.035375
   1 S :    0.010317    0.979427
   2 H :    0.189982   -0.000249
   3 H :    0.200207    0.028098
   4 H :    0.200207    0.028098
Sum of atomic charges       :   -0.0000000
Sum of atomic spin densities:    1.0000000

---------------------------------------------------
MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES
---------------------------------------------------
CHARGE
  0 C s       :     3.374315  s :     3.374315
      pz      :     1.119678  p :     3.192173
      px      :     1.127473
      py      :     0.945022
      dz2     :     0.007320  d :     0.034225
      dxz     :     0.005500
      dyz     :     0.005303
      dx2y2   :     0.008178
      dxy     :     0.007925
  1 S s       :     5.933425  s :     5.933425
      pz      :     3.022955  p :    10.022063
      px      :     3.971802
      py      :     3.027306
      dz2     :     0.006750  d :     0.034195
      dxz     :     0.000019
      dyz     :     0.005324
      dx2y2   :     0.016649
      dxy     :     0.005453
  2 H s       :     0.810018  s :     0.810018
  3 H s       :     0.799793  s :     0.799793
  4 H s       :     0.799793  s :     0.799793

SPIN
  0 C s       :    -0.008195  s :    -0.008195
      pz      :    -0.003787  p :    -0.030800
      px      :    -0.003850
      py      :    -0.023162
      dz2     :     0.000046  d :     0.003619
      dxz     :     0.000422
      dyz     :     0.003333
      dx2y2   :    -0.000110
      dxy     :    -0.000072
  1 S s       :     0.017276  s :     0.017276
      pz      :     0.950601  p :     0.960981
      px      :     0.000811
      py      :     0.009570
      dz2     :     0.000998  d :     0.001170
      dxz     :     0.000007
      dyz     :     0.000141
      dx2y2   :    -0.000034
      dxy     :     0.000059
  2 H s       :    -0.000249  s :    -0.000249
  3 H s       :     0.028098  s :     0.028098
  4 H s       :     0.028098  s :     0.028098


                     *******************************
                     * LOEWDIN POPULATION ANALYSIS *
                     *******************************

-----------------------------------------
LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES
-----------------------------------------
   0 C :   -0.480974   -0.010528
   1 S :    0.030748    0.958356
   2 H :    0.138402   -0.000351
   3 H :    0.155912    0.026261
   4 H :    0.155912    0.026261

--------------------------------------------------
LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES
--------------------------------------------------
CHARGE
  0 C s       :     3.036296  s :     3.036296
      pz      :     1.156363  p :     3.378241
      px      :     1.170528
      py      :     1.051351
      dz2     :     0.013982  d :     0.066437
      dxz     :     0.009348
      dyz     :     0.010390
      dx2y2   :     0.017808
      dxy     :     0.014908
  1 S s       :     5.806407  s :     5.806407
      pz      :     3.023862  p :    10.122755
      px      :     3.961538
      py      :     3.137355
      dz2     :     0.008261  d :     0.040090
      dxz     :     0.000022
      dyz     :     0.005535
      dx2y2   :     0.020497
      dxy     :     0.005775
  2 H s       :     0.861598  s :     0.861598
  3 H s       :     0.844088  s :     0.844088
  4 H s       :     0.844088  s :     0.844088

SPIN
  0 C s       :    -0.003518  s :    -0.003518
      pz      :     0.003528  p :    -0.014528
      px      :    -0.002420
      py      :    -0.015636
      dz2     :     0.000181  d :     0.007518
      dxz     :     0.000925
      dyz     :     0.006366
      dx2y2   :     0.000120
      dxy     :    -0.000074
  1 S s       :     0.008636  s :     0.008636
      pz      :     0.940264  p :     0.948392
      px      :     0.000770
      py      :     0.007358
      dz2     :     0.001387  d :     0.001328
      dxz     :     0.000008
      dyz     :     0.000115
      dx2y2   :    -0.000213
      dxy     :     0.000031
  2 H s       :    -0.000351  s :    -0.000351
  3 H s       :     0.026261  s :     0.026261
  4 H s       :     0.026261  s :     0.026261


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.6007     6.0000    -0.6007     3.8180     3.8169     0.0011
  1 S     15.9897    16.0000     0.0103     1.9589     1.0480     0.9109
  2 H      0.8100     1.0000     0.1900     0.9070     0.9070    -0.0000
  3 H      0.7998     1.0000     0.2002     0.9169     0.9161     0.0008
  4 H      0.7998     1.0000     0.2002     0.9169     0.9161     0.0008

  Mayer bond orders larger than 0.1
B(  0-C ,  1-S ) :   1.0329 B(  0-C ,  2-H ) :   0.9388 B(  0-C ,  3-H ) :   0.9226
B(  0-C ,  4-H ) :   0.9226

-------
TIMINGS
-------

Total SCF time: 0 hours 1 min 53 sec

Total time                  ....     113.360 sec
Sum of individual times     ....     113.270 sec  ( 99.9%)

Fock matrix formation       ....     109.255 sec  ( 96.4%)
  Coulomb formation         ....      23.299 sec  ( 21.3% of F)
  XC integration            ....      85.920 sec  ( 78.6% of F)
    Basis function eval.    ....      24.486 sec  ( 28.5% of XC)
    Density eval.           ....      22.131 sec  ( 25.8% of XC)
    XC-Functional eval.     ....      10.008 sec  ( 11.6% of XC)
    XC-Potential eval.      ....      26.048 sec  ( 30.3% of XC)
Diagonalization             ....       0.123 sec  (  0.1%)
Density matrix formation    ....       0.005 sec  (  0.0%)
Population analysis         ....       0.024 sec  (  0.0%)
Initial guess               ....       0.025 sec  (  0.0%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.011 sec  (  0.0%)
DIIS solution               ....       0.050 sec  (  0.0%)
Grid generation             ....       3.776 sec  (  3.3%)

-------------------------   ----------------
FINAL SINGLE POINT ENERGY     -438.054321207
-------------------------   ----------------


                            ***************************************
                            *     ORCA property calculations      *
                            ***************************************

                                    ---------------------
                                    Active property flags
                                    ---------------------
   (+) Dipole Moment


------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... /scr1/zipse/thi2.gbw
Electron density file                           ... /scr1/zipse/thi2.scfp.tmp

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.09225      -3.77285      -0.00000
Nuclear contribution   :     -0.09285       4.47926       0.00000
                        -----------------------------------------
Total Dipole Moment    :     -0.00060       0.70641      -0.00000
                        -----------------------------------------
                        -----------------------------------------
Magnitude (a.u.)       :      0.70641
Magnitude (Debye)      :      1.79556


Timings for individual modules:

Sum of individual times         ...      114.435 sec (=   1.907 min)
GTO integral calculation        ...        0.911 sec (=   0.015 min)   0.8 %
SCF iterations                  ...      113.524 sec (=   1.892 min)  99.2 %



                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 4 minutes 6 seconds 927 msec

 


last changes: 07.11.2007, HZ
questions & comments to: zipse@cup.uni-muenchen.de