Startfile from command line: hessian.in


       ***********************************************************
       *                    TeraChem v1.9-2022.03-dev            *
       *  Git Version: 4daa16dd21e78d64be5415f7663c3d7c2785203c  *
       *                   Development Version                   *
       *           Chemistry at the Speed of Graphics!           *
       ***********************************************************
       * This program may only be used in connection with        *
       * a valid license from PetaChem, LLC. Use of this program *
       * or results thereof indicates acceptance of all terms    *
       * and conditions stated in the license and that a valid   *
       * license agreement between the user and PetaChem, LLC    *
       * exists. PetaChem, LLC does not warrant the correctness  *
       * of results or their suitability for any purpose.        *
       * Please email bugs, suggestions, and comments to         *
       *                  help@petachem.com                      *
       *                                                         *
       ***********************************************************


       ***********************************************************
       *  Compiled by coltonbh     Sat Mar 26 12:11:31 PDT 2022  *
       *  Supported architectures: sm_37 sm_52 sm_60 sm_61 sm_70 sm_75 sm_80 sm_86 sm_87*
       *  Build cuda_11.4.r11.4/compiler.30188945_0              *
       ***********************************************************


 Job started   Thu Mar 23 23:56:18 2023
 On 03689b690180 (available memory: 31920 MB)

######################################### RUNTIME INFO ##########################################
terachem hessian.in 

NVRM version: NVIDIA UNIX x86_64 Kernel Module  525.85.05  Sat Jan 14 00:49:50 UTC 2023
GCC version:  

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#################################################################################################

Cannot find license.dat file in the TeraChem installation directory /terachem


TRYING THE NETWORK LICENSE...
Connecting to license server '54.208.252.40' port '8877'...
Connected!
Checking your license...

**************************************************************
  Greetings, Martinez Group! You have 1000 licenses in total
  IN USE: 28
  AVAILABLE: 972
**************************************************************

Jobname: caffeine
Scratch directory: ./scr.caffeine
Random number seed: 2001395473

XYZ coordinates caffeine.xyz
Molden File Output: ./scr.caffeine/caffeine.molden
Using basis set: 6-31g
dmrgstart not found
Spin multiplicity: 1
DIIS will use up to 10 vectors.
Condition number limit for the DIIS overlap matrix is            0
WF convergence threshold: 3.00e-05
Using DIIS algorithm to converge WF
Maximum number of SCF iterations: 100
Incremental fock with rebuild every 8 iterations
Will switch to conventional Fock if diffuse functions are detected
X-matrix tolerance: 1.00e-04
PRECISION: DYNAMIC
TeraChem will select linear algebra engine
Density matrix purification turned off
DFT Functional requested: b3lyp
Method: B3LYP 
  Hartree-Fock exact exchange:          0.20 
  Slater exchange functional:           0.80 
  Becke 1988 exchange functional:       0.72 
  Lee-Yang-Parr correlation functional: 0.81 
  VWN(I) correlation functional:        0.19 
Wavefunction: RESTRICTED
DFT grid type: 1
Using dynamic DFT grids.
Initial guess generated by maximum overlap

********************************************
********** FREQUENCY ANALYSIS **************
********************************************
Starting TensorBox...
TeraChem will select linear algebra engine
Using cuSolver for matrix diagonalization

using 1 out of 1 CUDA devices
   Device 0: NVIDIA GeForce RTX 3050 Ti Laptop GPU,  3904MB, CC 8.6 -- CPU THREAD 0
-------------------------------------------------------------------
 CPU Memory Available: 8004.00 MegaWords 
 GPU Memory Available: 232.06 MegaWords 
 Maximum recommended basis set size: 5100 basis functions
 (limited by GPU memory)
-------------------------------------------------------------------
Initialize GPUBox with 128 MW of memory


Basis set:       6-31g
Total atoms:     24
Total charge:    0
Total electrons: 102 (51-alpha, 51-beta)
Number electrons modeled by ECPs: 0
Total orbitals:  146
Total AO shells: 90 (62 S-shells; 28 P-shells; 0 D-shells; 0 F-shells; 0 G-shells)
Spin multiplicity: 1
Nuclear repulsion energy (QM atoms): 921.914561396828 a.u.

*********************************************************************
*** Frequency Analysis by Finite Difference of Analytic Gradients ***
*********************************************************************
Search for computed Hessian in ./scr.caffeine/Hessian.bin ...  ...Hessian not found. 
Search for restart file in ./scr.caffeine/Hessian.restart ...   ...No restart file found. 
Compute Hessian from scratch.
Computing the Hessian via finite differences with a 3 point formula
Using displacements of 0.0050 bohr
Numerical Hessian requires 144 displacements

*** Reference Geometry ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.03 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 1.00e+00
                >>> SWITCHING TO GRID 1 <<<
   1     0.4353965938    -676.1211837766   102.0000097632   -71.8676427118    -676.1211837766     0.20  
                >>> SWITCHING TO GRID 0 <<<
   2     0.9908112997      +4.3671019140   101.9966684868   -76.1539844547    -671.7540818626     0.12  
   3     0.3863736600      -6.8143632937   101.9974010523   -75.5975010670    -678.5684451563     0.12  
   4     0.0628343413      -1.5412939658   101.9970519581   -74.3025318429    -680.1097391221     0.12  
   5     0.1101994543      +0.0093854661   101.9969913820   -74.4640989962    -680.1003536560     0.11  
   6     0.0270724264      -0.0475997039   101.9971168876   -74.4647167516    -680.1479533599     0.11  
   7     0.0070158834      -0.0028484505   101.9970930354   -74.4586977165    -680.1508018104     0.11  
                >>> SWITCHING TO GRID 1 <<<
   8     0.0020932265      -0.0021362454   102.0001860008   -74.4570010680    -680.1529380558     0.18  
THRESPDP set to 3.56e-03
   9     0.0008370828      +0.0000193874   102.0001878371   -74.4579132434    -680.1529186683     0.42  
  10     0.0001988870      -0.0000056273   102.0001876526   -74.4590456724    -680.1529242957     0.36  
  11     0.0001924533      -0.0000002074   102.0001876513   -74.4591381066    -680.1529245031     0.40  
  12     0.0000459041      -0.0000003329   102.0001876316   -74.4590009193    -680.1529248360     0.40  
  13     0.0000192860      -0.0000001572   102.0001876192   -74.4589793574    -680.1529249931     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529249931 a.u.
WARNING: Final energy is higher than the lowest energy by   1.3063e-05.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.024301, -0.234243, 0.000172} (|D| = 4.031112) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000319736    -0.0000053082    -0.0000033266
   -0.0000057577     0.0000167464     0.0000000123
   -0.0000212503     0.0000309286    -0.0000062018
    0.0000127215    -0.0000322181     0.0000036054
    0.0000243779     0.0000138223    -0.0000060982
   -0.0000251860    -0.0000219276     0.0000103680
   -0.0000038421    -0.0000101971     0.0000153545
    0.0000121468    -0.0000316897    -0.0000079304
    0.0000053507     0.0000162337     0.0000028685
   -0.0000280162     0.0000064588     0.0000060155
   -0.0000138413     0.0000079910    -0.0000139739
   -0.0000241006     0.0000208873     0.0000006150
    0.0000140872    -0.0000258142    -0.0000014954
    0.0000256752     0.0000192720     0.0000016054
   -0.0000028695    -0.0000071499     0.0000007771
   -0.0000030361     0.0000063011    -0.0000015024
   -0.0000088302    -0.0000006823     0.0000003474
   -0.0000030240     0.0000064975     0.0000015826
    0.0000016179    -0.0000031438     0.0000019506
   -0.0000004207    -0.0000061928    -0.0000029314
   -0.0000029446    -0.0000043389     0.0000007112
    0.0000034233     0.0000045321     0.0000016971
    0.0000049730    -0.0000031333    -0.0000007764
    0.0000067704     0.0000021271    -0.0000032742
---------------------------------------------------
Net gradient: -1.800202e-09  2.113016e-09  1.940483e-11
Net torque:   -7.555116e-07 -1.152135e-05 -1.674653e-03

Writing out molden info
Completed initial gradient at reference geometry

Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000319736    -0.0000053082    -0.0000033266
   -0.0000057577     0.0000167464     0.0000000123
   -0.0000212503     0.0000309286    -0.0000062018
    0.0000127215    -0.0000322181     0.0000036054
    0.0000243779     0.0000138223    -0.0000060982
   -0.0000251860    -0.0000219276     0.0000103680
   -0.0000038421    -0.0000101971     0.0000153545
    0.0000121468    -0.0000316897    -0.0000079304
    0.0000053507     0.0000162337     0.0000028685
   -0.0000280162     0.0000064588     0.0000060155
   -0.0000138413     0.0000079910    -0.0000139739
   -0.0000241006     0.0000208873     0.0000006150
    0.0000140872    -0.0000258142    -0.0000014954
    0.0000256752     0.0000192720     0.0000016054
   -0.0000028695    -0.0000071499     0.0000007771
   -0.0000030361     0.0000063011    -0.0000015024
   -0.0000088302    -0.0000006823     0.0000003474
   -0.0000030240     0.0000064975     0.0000015826
    0.0000016179    -0.0000031438     0.0000019506
   -0.0000004207    -0.0000061928    -0.0000029314
   -0.0000029446    -0.0000043389     0.0000007112
    0.0000034233     0.0000045321     0.0000016971
    0.0000049730    -0.0000031333    -0.0000007764
    0.0000067704     0.0000021271    -0.0000032742
---------------------------------------------------
Net gradient: -1.800202e-09  2.113016e-09  1.940483e-11
Net torque:   -7.555116e-07 -1.152135e-05 -1.674653e-03

Total Dipole Moment: {1.583270, -0.092158, 0.000068} (|D| = 1.585949) a.u.

Maximum gradient component at reference geometry: 3.22e-05
Deal with potential Hessian restart
Will write Hessian.restart file
Positioned restart file at start of displacements

*** Displacement 1 ***
          Molecular Geometry (bohr)
 O      0.470723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65993 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0008401554    -680.1523197199   101.9997140206   -74.4584334633    -680.1523197199     0.40  
   2     0.0002597882      -0.0006030547   102.0001898241   -74.4586510757    -680.1529227746     0.36  
   3     0.0005098084      +0.0000009225   102.0001897355   -74.4583809312    -680.1529218521     0.40  
   4     0.0000743800      -0.0000011017   102.0001897478   -74.4585706493    -680.1529229538     0.40  
   5     0.0000184505      -0.0000000513   102.0001898166   -74.4585114914    -680.1529230050     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529230050 a.u.
HOMO-LUMO GAP: 4.990 eV
CENTER OF MASS: {-0.031302, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.015739, -0.234833, 0.000167} (|D| = 4.022599) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0007136851     0.0007061100    -0.0000036042
   -0.0000116046    -0.0000119369     0.0000000192
    0.0000122709     0.0000112358    -0.0000061604
    0.0000332323    -0.0000449157     0.0000036248
   -0.0000932810    -0.0003120587    -0.0000060242
   -0.0000177548    -0.0000010459     0.0000102933
    0.0000779200     0.0001069399     0.0000153406
   -0.0000362125    -0.0000269294    -0.0000078853
   -0.0005820950    -0.0004966162     0.0000030356
   -0.0000640796     0.0000884821     0.0000060287
   -0.0000142358     0.0000007493    -0.0000139650
   -0.0000173215     0.0000207192     0.0000006220
   -0.0000002274    -0.0000377949    -0.0000013922
    0.0000185716     0.0000117176     0.0000017515
   -0.0000018082    -0.0000067618     0.0000007530
   -0.0000050239     0.0000056085     0.0000002590
   -0.0000088551     0.0000016164     0.0000003471
   -0.0000050255     0.0000058228    -0.0000002026
    0.0000008966     0.0000049137     0.0000019262
    0.0000022796    -0.0000028205    -0.0000141486
   -0.0000001658    -0.0000010550     0.0000118692
   -0.0000109725    -0.0000095070     0.0000016797
    0.0000040266    -0.0000089004    -0.0000002301
    0.0000057824    -0.0000035745    -0.0000039379
---------------------------------------------------
Net gradient:  1.988967e-09 -1.509329e-09 -2.087717e-10
Net torque:   -7.048542e-07 -1.123806e-05 -1.688420e-03

Total Dipole Moment: {1.579901, -0.092390, 0.000066} (|D| = 1.582600) a.u.


*** Displacement 2 ***
          Molecular Geometry (bohr)
 O      0.460723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65994 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0016924072    -680.1541172052   102.0011077767   -74.4595884151    -680.1541172052     0.40  
   2     0.0005449469      +0.0011951968   102.0001854339   -74.4593056050    -680.1529220084     0.35  
   3     0.0010542725      +0.0000032656   102.0001856306   -74.4596273995    -680.1529187429     0.35  
   4     0.0001472494      -0.0000047705   102.0001854972   -74.4593697014    -680.1529235134     0.35  
   5     0.0000415979      -0.0000001986   102.0001855304   -74.4594974293    -680.1529237120     0.40  
   6     0.0000219203      -0.0000001815   102.0001855069   -74.4594169580    -680.1529238935     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529238935 a.u.
HOMO-LUMO GAP: 4.992 eV
CENTER OF MASS: {-0.031738, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.033187, -0.231733, 0.000167} (|D| = 4.039839) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0006392988    -0.0006750601    -0.0000030927
    0.0000081930     0.0000498523     0.0000000291
   -0.0000531917     0.0000601702    -0.0000061614
   -0.0000127056    -0.0000135899     0.0000036546
    0.0001524516     0.0003504347    -0.0000061615
   -0.0000339207    -0.0000348039     0.0000102835
   -0.0000864145    -0.0001205548     0.0000153634
    0.0000635959    -0.0000354002    -0.0000078953
    0.0005726376     0.0004569864     0.0000027103
    0.0000052287    -0.0000860729     0.0000059982
   -0.0000193284     0.0000054702    -0.0000139671
   -0.0000260486     0.0000216254     0.0000006241
    0.0000285993    -0.0000234245    -0.0000016284
    0.0000284384     0.0000199193     0.0000016059
   -0.0000024699    -0.0000067888     0.0000007551
   -0.0000031014     0.0000078421     0.0000003229
   -0.0000087764    -0.0000033181     0.0000003475
   -0.0000031056     0.0000080548    -0.0000002632
    0.0000034677    -0.0000101101     0.0000019675
   -0.0000034515    -0.0000057336     0.0000043926
   -0.0000060328    -0.0000037555    -0.0000065091
    0.0000203502     0.0000259308     0.0000017251
    0.0000065742     0.0000035694    -0.0000020274
    0.0000083083     0.0000087555    -0.0000020739
---------------------------------------------------
Net gradient: -1.131976e-09 -1.298701e-09 -4.757211e-11
Net torque:   -5.666122e-07 -1.131671e-05 -1.667800e-03

Total Dipole Moment: {1.586766, -0.091170, 0.000066} (|D| = 1.589383) a.u.


*** Displacement 3 ***
          Molecular Geometry (bohr)
 O      0.465723      4.970175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0031995761    -680.1499665431   101.9976402038   -74.4567740383    -680.1499665431     0.40  
   2     0.0013435709      -0.0029415324   102.0001863550   -74.4581189360    -680.1529080756     0.35  
   3     0.0023265182      +0.0000131629   102.0001860988   -74.4564430574    -680.1528949126     0.36  
   4     0.0003261717      -0.0000211458   102.0001863186   -74.4574624575    -680.1529160585     0.35  
   5     0.0000956780      -0.0000003814   102.0001863128   -74.4572686888    -680.1529164399     0.40  
   6     0.0000484510      -0.0000001322   102.0001863200   -74.4574181140    -680.1529165721     0.38  
   7     0.0000094548      +0.0000002027   102.0001863383   -74.4574109474    -680.1529163694     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529163694 a.u.
HOMO-LUMO GAP: 4.986 eV
CENTER OF MASS: {-0.031520, 0.021506, 0.000361} ANGS
DIPOLE MOMENT: {4.022594, -0.250206, 0.000168} (|D| = 4.030368) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0007139149     0.0032143652    -0.0000040202
   -0.0000206022     0.0000095326     0.0000000279
   -0.0000582421     0.0000176162    -0.0000061648
    0.0000011388    -0.0000157017     0.0000036170
   -0.0001970404    -0.0001580128    -0.0000060252
    0.0000049236    -0.0000171624     0.0000102771
   -0.0000062880    -0.0003673629     0.0000154691
    0.0000530331     0.0000296761    -0.0000078813
   -0.0004909273    -0.0027311430     0.0000034143
   -0.0000121668     0.0000312791     0.0000060159
   -0.0000189722    -0.0000200408    -0.0000139664
   -0.0000174312     0.0000326453     0.0000006288
    0.0000061118    -0.0000461673    -0.0000014786
    0.0000504810    -0.0000167304     0.0000015796
   -0.0000029133    -0.0000055954     0.0000007564
   -0.0000039671     0.0000032247    -0.0000011209
   -0.0000102843    -0.0000009436     0.0000003492
   -0.0000039712     0.0000034399     0.0000011750
    0.0000028412     0.0000022362     0.0000019472
    0.0000081033    -0.0000035489    -0.0000098854
    0.0000055371    -0.0000016638     0.0000076402
   -0.0000092885     0.0000219114     0.0000017450
    0.0000021531     0.0000064448    -0.0000011816
    0.0000038581     0.0000117012    -0.0000029186
---------------------------------------------------
Net gradient:  1.381322e-09 -5.205456e-10 -1.714820e-10
Net torque:   -7.002653e-07 -1.126373e-05 -1.694564e-03

Total Dipole Moment: {1.582598, -0.098438, 0.000066} (|D| = 1.585657) a.u.


*** Displacement 4 ***
          Molecular Geometry (bohr)
 O      0.465723      4.960175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65993 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0050116042    -680.1576350032   102.0043186558   -74.4616110702    -680.1576350032     0.40  
   2     0.0021361440      +0.0047398417   102.0001889330   -74.4594113317    -680.1528951615     0.36  
   3     0.0036668294      +0.0000313721   102.0001893074   -74.4620897341    -680.1528637895     0.36  
   4     0.0004848693      -0.0000516973   102.0001889565   -74.4605427267    -680.1529154868     0.36  
   5     0.0001577345      -0.0000015209   102.0001890313   -74.4607873892    -680.1529170077     0.40  
   6     0.0000824412      -0.0000001524   102.0001890156   -74.4605565992    -680.1529171601     0.38  
   7     0.0000144996      -0.0000001187   102.0001889841   -74.4605732705    -680.1529172788     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529172788 a.u.
HOMO-LUMO GAP: 4.996 eV
CENTER OF MASS: {-0.031520, 0.021070, 0.000361} ANGS
DIPOLE MOMENT: {4.026693, -0.216410, 0.000165} (|D| = 4.032504) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0006581325    -0.0032526535    -0.0000026571
    0.0000301154     0.0000304511     0.0000000224
    0.0000289708     0.0000458360    -0.0000061633
    0.0000337127    -0.0000510666     0.0000036655
    0.0002632193     0.0002033619    -0.0000061557
   -0.0000490148    -0.0000155987     0.0000102997
   -0.0000045613     0.0003631026     0.0000152486
   -0.0000266615    -0.0001031029    -0.0000079066
    0.0004994238     0.0027702940     0.0000023057
   -0.0000868107    -0.0000338183     0.0000060157
   -0.0000206605     0.0000277375    -0.0000139637
   -0.0000271460     0.0000091982     0.0000006357
    0.0000224140    -0.0000153984    -0.0000015107
   -0.0000030546     0.0000485035     0.0000017333
   -0.0000041642    -0.0000067639     0.0000007516
   -0.0000032107     0.0000100468     0.0000002085
   -0.0000075070     0.0000007636     0.0000003454
   -0.0000032176     0.0000102598    -0.0000001604
    0.0000006342    -0.0000072550     0.0000019541
   -0.0000097120    -0.0000046128    -0.0000003809
   -0.0000121510    -0.0000027872    -0.0000018115
    0.0000186200    -0.0000069268     0.0000016587
    0.0000085479    -0.0000124241    -0.0000007834
    0.0000103471    -0.0000071492    -0.0000033511
---------------------------------------------------
Net gradient:  7.985303e-10 -2.288637e-09  4.838873e-10
Net torque:   -5.885795e-07 -1.130579e-05 -1.655036e-03

Total Dipole Moment: {1.584211, -0.085142, 0.000065} (|D| = 1.586497) a.u.


*** Displacement 5 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.005239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0025060086    -680.1505544839   101.9980995994   -74.4584588883    -680.1505544839     0.35  
   2     0.0010744298      -0.0023644075   102.0001875940   -74.4595927472    -680.1529188914     0.33  
   3     0.0018959746      +0.0000088979   102.0001874303   -74.4582070858    -680.1529099935     0.33  
   4     0.0002465680      -0.0000140236   102.0001875770   -74.4590063669    -680.1529240171     0.37  
   5     0.0000808799      -0.0000004018   102.0001875683   -74.4588864042    -680.1529244189     0.40  
   6     0.0000439578      -0.0000000713   102.0001875675   -74.4590075627    -680.1529244902     0.38  
   7     0.0000076678      +0.0000001366   102.0001875507   -74.4589977897    -680.1529243536     0.37  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529243536 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000579} ANGS
DIPOLE MOMENT: {4.024412, -0.233361, -0.004553} (|D| = 4.031175) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000365308     0.0000145327     0.0001641731
    0.0000035143     0.0000198622    -0.0000051596
   -0.0000159171     0.0000345014    -0.0000079860
    0.0000197471    -0.0000377173    -0.0000025381
    0.0000290325     0.0000191309     0.0000760351
   -0.0000220525    -0.0000142674    -0.0000003657
   -0.0000051643    -0.0000039762     0.0001060019
    0.0000110510    -0.0000384935     0.0000176923
   -0.0000041282    -0.0000120664    -0.0003480804
   -0.0000418886    -0.0000007068     0.0000349696
   -0.0000208759     0.0000081851    -0.0000144355
   -0.0000215433     0.0000229385    -0.0000016492
    0.0000119447    -0.0000317372    -0.0000102656
    0.0000259569     0.0000159685    -0.0000046314
   -0.0000040260    -0.0000063744     0.0000011260
   -0.0000042140     0.0000058263    -0.0000002654
   -0.0000093727    -0.0000006877     0.0000001563
   -0.0000031796     0.0000065790     0.0000007401
    0.0000021471    -0.0000023262     0.0000048377
   -0.0000033930    -0.0000045307    -0.0000021603
    0.0000002359    -0.0000015670     0.0000049138
    0.0000042288     0.0000073322    -0.0000088849
    0.0000032733    -0.0000086466    -0.0000006994
    0.0000080920     0.0000082424    -0.0000035242
---------------------------------------------------
Net gradient: -7.958152e-10  1.813130e-09  6.515077e-11
Net torque:    2.032789e-05 -1.936823e-05 -1.672250e-03

Total Dipole Moment: {1.583313, -0.091811, -0.001791} (|D| = 1.585974) a.u.


*** Displacement 6 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175     -0.004761
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65993 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0015618003    -680.1529071497   102.0001623026   -74.4589855183    -680.1529071497     0.37  
   2     0.0000908593      -0.0000171595   102.0001875782   -74.4589944492    -680.1529243092     0.33  
   3     0.0000422869      -0.0000001693   102.0001875706   -74.4589631434    -680.1529244785     0.40  
   4     0.0000585124      +0.0000001081   102.0001875856   -74.4590263090    -680.1529243704     0.37  
   5     0.0000113737      -0.0000000861   102.0001876028   -74.4589782264    -680.1529244564     0.37  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529244564 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000143} ANGS
DIPOLE MOMENT: {4.024628, -0.233323, 0.004688} (|D| = 4.031389) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000358797     0.0000113932    -0.0001708083
    0.0000019133     0.0000190987     0.0000053665
   -0.0000158305     0.0000328198    -0.0000040848
    0.0000140002    -0.0000306863     0.0000104759
    0.0000338567     0.0000216281    -0.0000881189
   -0.0000230248    -0.0000162069     0.0000212725
   -0.0000090710    -0.0000039748    -0.0000758008
    0.0000143826    -0.0000339309    -0.0000335660
   -0.0000026482    -0.0000131254     0.0003536812
   -0.0000425692     0.0000009369    -0.0000233472
   -0.0000187913     0.0000007509    -0.0000140751
   -0.0000218119     0.0000214587     0.0000040630
    0.0000142973    -0.0000297784     0.0000097076
    0.0000245200     0.0000156995     0.0000099716
   -0.0000025783    -0.0000062554     0.0000003640
   -0.0000030468     0.0000065883    -0.0000010024
   -0.0000091313    -0.0000003818     0.0000004491
   -0.0000044914     0.0000066247    -0.0000004128
    0.0000022612    -0.0000028250    -0.0000011074
    0.0000021017    -0.0000032498    -0.0000085623
   -0.0000060795    -0.0000035189    -0.0000007637
    0.0000041004     0.0000072118     0.0000121585
    0.0000070198     0.0000032150    -0.0000018828
    0.0000047422    -0.0000034921    -0.0000039773
---------------------------------------------------
Net gradient:  1.027519e-09 -2.308948e-10  1.013006e-10
Net torque:   -2.212205e-05 -3.570401e-06 -1.675840e-03

Total Dipole Moment: {1.583398, -0.091796, 0.001844} (|D| = 1.586058) a.u.


*** Displacement 7 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.809475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23576 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0031965269    -680.1552971209   102.0022030423   -74.4611065956    -680.1552971209     0.40  
   2     0.0009006625      +0.0023840218   102.0001882890   -74.4602264999    -680.1529130991     0.35  
   3     0.0013125055      +0.0000043945   102.0001882753   -74.4610534489    -680.1529087046     0.36  
   4     0.0003055906      -0.0000083397   102.0001881784   -74.4606795774    -680.1529170443     0.35  
   5     0.0000502530      -0.0000002994   102.0001882365   -74.4607190938    -680.1529173437     0.40  
   6     0.0000374132      +0.0000000727   102.0001882484   -74.4606142187    -680.1529172710     0.40  
   7     0.0000058160      -0.0000000977   102.0001882430   -74.4606451256    -680.1529173687     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529173687 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031302, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.006882, -0.235537, 0.000182} (|D| = 4.013799) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000257478    -0.0000150891    -0.0000026725
    0.0033922385     0.0006304918    -0.0000001760
   -0.0003939280     0.0001238772    -0.0000061564
   -0.0000044445    -0.0000287950     0.0000036442
   -0.0001854079    -0.0001989699    -0.0000060766
   -0.0000285574    -0.0000193005     0.0000102814
    0.0000030673    -0.0000054113     0.0000152674
    0.0000367475    -0.0000128172    -0.0000078799
    0.0000378698     0.0000174216     0.0000022306
   -0.0028532365    -0.0005134220     0.0000061776
   -0.0000293418    -0.0000044749    -0.0000139217
   -0.0000399539    -0.0000181636     0.0000005457
    0.0000184156    -0.0000232791    -0.0000016321
    0.0000091753     0.0000582619     0.0000016290
   -0.0000050816    -0.0000074865     0.0000007486
    0.0000000276     0.0000132448    -0.0000000377
   -0.0000126363     0.0000196483     0.0000003502
    0.0000000479     0.0000134363     0.0000001706
    0.0000002208    -0.0000024066     0.0000019587
   -0.0000004997    -0.0000058090    -0.0000044529
   -0.0000030486    -0.0000038909     0.0000023503
    0.0000070456     0.0000077692     0.0000016973
    0.0000118761    -0.0000150556    -0.0000103350
    0.0000136568    -0.0000097803     0.0000062890
---------------------------------------------------
Net gradient:  2.218412e-10 -1.968322e-10 -1.902268e-10
Net torque:    1.008402e-06 -1.153674e-05 -1.668415e-03

Total Dipole Moment: {1.576416, -0.092667, 0.000072} (|D| = 1.579138) a.u.


*** Displacement 8 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.819475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0063174703    -680.1481671332   101.9961212754   -74.4563831478    -680.1481671332     0.40  
   2     0.0019579992      -0.0047312198   102.0001868419   -74.4582461821    -680.1528983530     0.36  
   3     0.0028591717      +0.0000162215   102.0001869706   -74.4564802113    -680.1528821315     0.36  
   4     0.0006763328      -0.0000322645   102.0001869657   -74.4572991003    -680.1529143960     0.36  
   5     0.0001032042      -0.0000016024   102.0001869070   -74.4571939590    -680.1529159984     0.40  
   6     0.0000772804      +0.0000000956   102.0001868772   -74.4574086906    -680.1529159028     0.40  
   7     0.0000100458      -0.0000000343   102.0001868935   -74.4573520373    -680.1529159371     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529159371 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031738, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.042243, -0.230961, 0.000165} (|D| = 4.048836) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000453249     0.0000368854    -0.0000033518
   -0.0033244666    -0.0005768701     0.0000001939
    0.0003601627    -0.0000583119    -0.0000061937
    0.0000402091    -0.0000413580     0.0000036220
    0.0002488661     0.0002421898    -0.0000061003
   -0.0000136619    -0.0000102160     0.0000102864
   -0.0000158252    -0.0000000152     0.0000153648
   -0.0000094814    -0.0000609570    -0.0000078788
   -0.0000439917    -0.0000384866     0.0000028779
    0.0027040169     0.0004979628     0.0000058887
   -0.0000132828     0.0000126822    -0.0000139700
   -0.0000048755     0.0000615054     0.0000006214
    0.0000081603    -0.0000394803    -0.0000014928
    0.0000391741    -0.0000276368     0.0000015973
   -0.0000022347    -0.0000047091     0.0000007541
   -0.0000072725    -0.0000003126    -0.0000007636
   -0.0000046805    -0.0000201138     0.0000003498
   -0.0000072754    -0.0000000892     0.0000008177
    0.0000039074    -0.0000024154     0.0000019494
   -0.0000006702    -0.0000019224    -0.0000057933
   -0.0000031651    -0.0000000563     0.0000035840
    0.0000022460     0.0000077874     0.0000017162
   -0.0000014788     0.0000093480     0.0000083960
    0.0000002946     0.0000145900    -0.0000124752
---------------------------------------------------
Net gradient: -1.039572e-10  1.446265e-10  4.607073e-11
Net torque:   -6.316101e-07 -1.128732e-05 -1.676493e-03

Total Dipole Moment: {1.590329, -0.090866, 0.000065} (|D| = 1.592922) a.u.


*** Displacement 9 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.202533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23576 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0038601075    -680.1558080371   102.0026414258   -74.4599296188    -680.1558080371     0.40  
   2     0.0011439062      +0.0028909729   102.0001814372   -74.4587906739    -680.1529170642     0.35  
   3     0.0018299719      +0.0000061464   102.0001813266   -74.4598328987    -680.1529109179     0.35  
   4     0.0003938059      -0.0000120500   102.0001813935   -74.4593836036    -680.1529229679     0.36  
   5     0.0000636107      -0.0000006584   102.0001813480   -74.4594217035    -680.1529236262     0.40  
   6     0.0000427217      +0.0000001998   102.0001814373   -74.4592943761    -680.1529234265     0.40  
   7     0.0000070427      -0.0000001012   102.0001813671   -74.4593308532    -680.1529235277     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529235277 a.u.
HOMO-LUMO GAP: 4.992 eV
CENTER OF MASS: {-0.031520, 0.021506, 0.000361} ANGS
DIPOLE MOMENT: {4.022540, -0.240947, 0.000168} (|D| = 4.029750) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000039470    -0.0000016176    -0.0000033400
    0.0006089549     0.0007351142     0.0000000285
    0.0001940920     0.0001031262    -0.0000061847
    0.0000284751    -0.0000271484     0.0000036457
   -0.0003054664    -0.0001261218    -0.0000060676
   -0.0000090627    -0.0000157727     0.0000102880
   -0.0000179626     0.0000216462     0.0000153481
   -0.0000183258    -0.0000818384    -0.0000078903
    0.0000827249    -0.0000321502     0.0000028577
   -0.0005604763    -0.0005847390     0.0000060508
   -0.0000240269     0.0000066265    -0.0000139667
   -0.0000209894     0.0000007154     0.0000006392
    0.0000133885    -0.0000308617    -0.0000014892
   -0.0000028103     0.0000122109     0.0000015550
   -0.0000031629    -0.0000057541     0.0000007519
    0.0000038043     0.0000105098    -0.0000012174
    0.0000113224     0.0000059341     0.0000003444
    0.0000038035     0.0000107310     0.0000012615
    0.0000010778    -0.0000019991     0.0000019506
    0.0000000966    -0.0000045256    -0.0000052160
   -0.0000024154    -0.0000026654     0.0000029928
   -0.0000019536     0.0000091398     0.0000017404
    0.0000065563    -0.0000029577     0.0000046490
    0.0000084080     0.0000023944    -0.0000087312
---------------------------------------------------
Net gradient: -8.786296e-10 -3.321257e-09  5.004456e-10
Net torque:   -6.192433e-07 -1.130859e-05 -1.679243e-03

Total Dipole Moment: {1.582577, -0.094795, 0.000066} (|D| = 1.585413) a.u.


*** Displacement 10 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.212533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0019912664    -680.1518797907   101.9992727540   -74.4584002534    -680.1518797907     0.40  
   2     0.0005670291      -0.0010422093   102.0001937075   -74.4588535620    -680.1529220000     0.36  
   3     0.0010216741      +0.0000016996   102.0001937208   -74.4584319926    -680.1529203004     0.35  
   4     0.0001412156      -0.0000027805   102.0001937186   -74.4586054766    -680.1529230809     0.40  
   5     0.0000364707      +0.0000000504   102.0001937345   -74.4586081417    -680.1529230305     0.40  
   6     0.0000199157      +0.0000001416   102.0001936757   -74.4586604264    -680.1529228889     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529228889 a.u.
HOMO-LUMO GAP: 4.990 eV
CENTER OF MASS: {-0.031520, 0.021070, 0.000361} ANGS
DIPOLE MOMENT: {4.026707, -0.226358, 0.000165} (|D| = 4.033065) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000650728     0.0000133120    -0.0000033600
   -0.0005918120    -0.0006983592     0.0000000022
   -0.0002288132    -0.0000409282    -0.0000061414
    0.0000070057    -0.0000399116     0.0000036540
    0.0003636658     0.0001617948    -0.0000061122
   -0.0000323115    -0.0000217961     0.0000102853
    0.0000107299    -0.0000295730     0.0000153498
    0.0000492757     0.0000078045    -0.0000078828
   -0.0000828428     0.0000350090     0.0000028842
    0.0004524248     0.0005916843     0.0000059939
   -0.0000174967     0.0000040939    -0.0000139720
   -0.0000237065     0.0000396195     0.0000006116
    0.0000136032    -0.0000294205    -0.0000014983
    0.0000514124     0.0000200417     0.0000017343
   -0.0000036313    -0.0000070226     0.0000007545
   -0.0000102490     0.0000025910    -0.0000010495
   -0.0000301737    -0.0000053452     0.0000003508
   -0.0000102549     0.0000028042     0.0000011113
    0.0000024560    -0.0000031842     0.0000019495
   -0.0000014294    -0.0000043801    -0.0000041300
   -0.0000039330    -0.0000025231     0.0000019159
    0.0000112725     0.0000047205     0.0000016692
    0.0000040336    -0.0000030949    -0.0000065916
    0.0000056996     0.0000020607     0.0000024715
---------------------------------------------------
Net gradient: -1.656455e-09 -2.408041e-09  2.091584e-10
Net torque:   -6.179655e-07 -1.125965e-05 -1.662138e-03

Total Dipole Moment: {1.584216, -0.089055, 0.000065} (|D| = 1.586718) a.u.


*** Displacement 11 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.006188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23577 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0010286942    -680.1534380738   102.0006356564   -74.4591192857    -680.1534380738     0.40  
   2     0.0002967181      +0.0005137640   102.0001875776   -74.4588466819    -680.1529243098     0.35  
   3     0.0005799269      +0.0000003665   102.0001875208   -74.4591826541    -680.1529239433     0.41  
   4     0.0000829498      -0.0000008274   102.0001875377   -74.4589848322    -680.1529247707     0.40  
   5     0.0000196630      -0.0000001025   102.0001876080   -74.4590099364    -680.1529248732     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529248732 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000579} ANGS
DIPOLE MOMENT: {4.024580, -0.233659, -0.004898} (|D| = 4.031360) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000326400     0.0000001915    -0.0000084619
    0.0000027169     0.0000210802     0.0001829739
   -0.0000132787     0.0000251061     0.0000814050
    0.0000184495    -0.0000363066     0.0000054595
    0.0000332643     0.0000285213     0.0000890515
   -0.0000176640    -0.0000154310     0.0000149273
   -0.0000053825    -0.0000032719     0.0000069637
    0.0000184494    -0.0000372916     0.0000180794
    0.0000036861     0.0000083111     0.0000296801
   -0.0000584990    -0.0000040333    -0.0003734439
   -0.0000240045     0.0000036307    -0.0000172476
   -0.0000224736     0.0000198528    -0.0000024692
    0.0000124029    -0.0000305988    -0.0000013127
    0.0000233672     0.0000147134    -0.0000178214
   -0.0000041903    -0.0000058736    -0.0000002412
   -0.0000077374     0.0000066796    -0.0000015730
   -0.0000095097     0.0000006544    -0.0000089176
    0.0000012245     0.0000075133     0.0000006236
    0.0000021705    -0.0000025651     0.0000019733
   -0.0000006726    -0.0000041456    -0.0000048352
   -0.0000028759    -0.0000022424     0.0000024919
    0.0000051591     0.0000067487     0.0000052576
    0.0000037101    -0.0000007865    -0.0000003849
    0.0000090456    -0.0000004575    -0.0000021774
---------------------------------------------------
Net gradient: -2.015066e-09 -7.753356e-10  5.792689e-10
Net torque:   -7.964342e-06  7.109845e-06 -1.677056e-03

Total Dipole Moment: {1.583379, -0.091928, -0.001927} (|D| = 1.586047) a.u.


*** Displacement 12 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533     -0.003812
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23577 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0020585755    -680.1529096622   102.0001650841   -74.4589994863    -680.1529096622     0.40  
   2     0.0001093869      -0.0000148306   102.0001875779   -74.4589503117    -680.1529244928     0.35  
   3     0.0001278525      +0.0000001867   102.0001875880   -74.4590920706    -680.1529243062     0.41  
   4     0.0000429189      -0.0000001656   102.0001875971   -74.4589517174    -680.1529244718     0.41  
   5     0.0000142472      -0.0000000670   102.0001876231   -74.4589902321    -680.1529245387     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529245387 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000143} ANGS
DIPOLE MOMENT: {4.024882, -0.233360, 0.005035} (|D| = 4.031644) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000360923     0.0000129581     0.0000019888
    0.0000132507     0.0000225366    -0.0001800896
   -0.0000140030     0.0000365372    -0.0000934583
    0.0000184786    -0.0000332448     0.0000023018
    0.0000320898     0.0000187068    -0.0001011409
   -0.0000257669    -0.0000196274     0.0000059637
   -0.0000026284    -0.0000062001     0.0000233909
    0.0000073844    -0.0000369660    -0.0000340850
   -0.0000026222    -0.0000077578    -0.0000243728
   -0.0000582504    -0.0000083578     0.0003823423
   -0.0000163002     0.0000101000    -0.0000110867
   -0.0000228846     0.0000230509     0.0000061980
    0.0000131732    -0.0000316277    -0.0000008279
    0.0000224707     0.0000169287     0.0000242539
   -0.0000024425    -0.0000072158     0.0000017222
    0.0000013815     0.0000058916    -0.0000010535
   -0.0000076825    -0.0000003710     0.0000094836
   -0.0000085034     0.0000062985    -0.0000000843
    0.0000021239    -0.0000025268     0.0000018612
   -0.0000006298    -0.0000038882    -0.0000053890
   -0.0000032511    -0.0000024264     0.0000025121
    0.0000051920     0.0000079584    -0.0000021042
    0.0000082592    -0.0000052828    -0.0000033135
    0.0000050686     0.0000045229    -0.0000050133
---------------------------------------------------
Net gradient: -3.105398e-10 -2.836972e-09 -4.510039e-10
Net torque:    4.999851e-06 -2.297164e-05 -1.673803e-03

Total Dipole Moment: {1.583498, -0.091810, 0.001981} (|D| = 1.586159) a.u.


*** Displacement 13 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.650966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0020653134    -680.1533615899   102.0007696133   -74.4593294670    -680.1533615899     0.39  
   2     0.0006156078      +0.0004487863   102.0001876020   -74.4587726975    -680.1529128036     0.35  
   3     0.0010726132      +0.0000042796   102.0001875285   -74.4594597346    -680.1529085239     0.36  
   4     0.0001604941      -0.0000069005   102.0001876138   -74.4590763993    -680.1529154244     0.35  
   5     0.0000403241      -0.0000000126   102.0001875958   -74.4590710902    -680.1529154370     0.41  
   6     0.0000196026      -0.0000002001   102.0001875580   -74.4590493101    -680.1529156371     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529156371 a.u.
HOMO-LUMO GAP: 4.990 eV
CENTER OF MASS: {-0.031329, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.009250, -0.237536, 0.000181} (|D| = 4.016280) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000680256    -0.0000224066    -0.0000033607
   -0.0003661152     0.0002307648     0.0000012374
    0.0036181696     0.0002178754    -0.0000063933
   -0.0000689039    -0.0000177573     0.0000036569
    0.0001928369     0.0001409112    -0.0000061377
   -0.0002265093    -0.0000004503     0.0000102709
    0.0000096917    -0.0002036241     0.0000153547
   -0.0015316834    -0.0003225026    -0.0000077954
   -0.0001998656     0.0000696010     0.0000028895
   -0.0009266283     0.0001350416     0.0000049054
   -0.0000036074    -0.0000151205    -0.0000139250
   -0.0005897241    -0.0000887770     0.0000005032
    0.0000261316    -0.0000192333    -0.0000015862
    0.0000194777     0.0000007682     0.0000014837
   -0.0000073159    -0.0000091176     0.0000007625
    0.0000171571     0.0000606670    -0.0000113573
   -0.0000589538    -0.0002089900     0.0000003549
    0.0000172308     0.0000608654     0.0000115781
    0.0000003802    -0.0000028305     0.0000019546
   -0.0000019132    -0.0000066229    -0.0000045175
   -0.0000044418    -0.0000047646     0.0000023633
    0.0000045469     0.0000076693     0.0000017229
    0.0000050951    -0.0000036377    -0.0000045869
    0.0000069183     0.0000016731     0.0000006222
---------------------------------------------------
Net gradient: -5.011301e-10  1.904179e-09  1.015609e-10
Net torque:   -1.316475e-06 -8.504241e-06 -1.673011e-03

Total Dipole Moment: {1.577348, -0.093453, 0.000071} (|D| = 1.580114) a.u.


*** Displacement 14 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.660966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23576 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0041359688    -680.1520710311   101.9990172970   -74.4583790041    -680.1520710311     0.39  
   2     0.0012355600      -0.0008343672   102.0001876596   -74.4595164706    -680.1529053983     0.36  
   3     0.0020405999      +0.0000162460   102.0001877427   -74.4581247469    -680.1528891524     0.36  
   4     0.0003270185      -0.0000261069   102.0001876523   -74.4588989478    -680.1529152593     0.35  
   5     0.0000764741      -0.0000007461   102.0001876956   -74.4589022292    -680.1529160053     0.40  
   6     0.0000411607      +0.0000001672   102.0001876793   -74.4589498122    -680.1529158381     0.40  
   7     0.0000092161      +0.0000000064   102.0001876633   -74.4589222386    -680.1529158317     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529158317 a.u.
HOMO-LUMO GAP: 4.992 eV
CENTER OF MASS: {-0.031711, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.040018, -0.228560, 0.000166} (|D| = 4.046478) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000062743     0.0000565371    -0.0000033485
    0.0003810016    -0.0001892456    -0.0000000216
   -0.0036265470    -0.0001292213    -0.0000059666
    0.0001046425    -0.0000515922     0.0000035718
   -0.0001261307    -0.0000951186    -0.0000061186
    0.0001801625    -0.0000304315     0.0000102730
   -0.0000218758     0.0001986466     0.0000153970
    0.0015190696     0.0002414210    -0.0000079707
    0.0001851949    -0.0001091807     0.0000028822
    0.0008440883    -0.0001551771     0.0000059890
   -0.0000333384     0.0000242211    -0.0000139631
    0.0005455501     0.0001363688     0.0000005975
    0.0000020120    -0.0000438124    -0.0000014746
    0.0000284052     0.0000303284     0.0000016675
   -0.0000002783    -0.0000031962     0.0000007510
   -0.0000252846    -0.0000485089     0.0000119833
    0.0000433019     0.0002080012     0.0000003501
   -0.0000253031    -0.0000483155    -0.0000119395
    0.0000035599    -0.0000020705     0.0000019491
    0.0000003264    -0.0000009255    -0.0000064085
   -0.0000021811     0.0000009529     0.0000041922
    0.0000046458     0.0000089733     0.0000016854
    0.0000054511    -0.0000019444     0.0000025390
    0.0000072517     0.0000032911    -0.0000066162
---------------------------------------------------
Net gradient: -1.274107e-09  9.649013e-10 -7.735574e-11
Net torque:   -6.379229e-07 -1.131158e-05 -1.672162e-03

Total Dipole Moment: {1.589453, -0.089922, 0.000065} (|D| = 1.591995) a.u.


*** Displacement 15 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.583026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23576 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0025159688    -680.1539579163   102.0015988326   -74.4596490042    -680.1539579163     0.40  
   2     0.0005652973      +0.0010456152   102.0001865320   -74.4591774021    -680.1529123010     0.36  
   3     0.0012548246      +0.0000053027   102.0001865604   -74.4589744074    -680.1529069983     0.36  
   4     0.0002559682      -0.0000089237   102.0001866369   -74.4593963297    -680.1529159220     0.35  
   5     0.0000636160      -0.0000003190   102.0001866249   -74.4592205169    -680.1529162410     0.41  
   6     0.0000431348      +0.0000001033   102.0001866151   -74.4592529757    -680.1529161377     0.40  
   7     0.0000076762      -0.0000001118   102.0001865819   -74.4592300208    -680.1529162495     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529162495 a.u.
HOMO-LUMO GAP: 4.993 eV
CENTER OF MASS: {-0.031520, 0.021479, 0.000361} ANGS
DIPOLE MOMENT: {4.028470, -0.243546, 0.000165} (|D| = 4.035825) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000112588    -0.0000064477    -0.0000033375
    0.0000945497     0.0000902124     0.0000000073
    0.0001530610     0.0033193902    -0.0000061046
    0.0000294196    -0.0000636981     0.0000036146
    0.0001247299    -0.0002385036    -0.0000060966
    0.0001049069     0.0000836545     0.0000102966
   -0.0002376596    -0.0000197728     0.0000153761
   -0.0003599231    -0.0008466116    -0.0000079167
    0.0000789323    -0.0000044528     0.0000028727
    0.0002276877    -0.0009803192     0.0000059949
    0.0000030008    -0.0000206401    -0.0000139799
   -0.0001131994    -0.0009248547     0.0000006194
    0.0000041181    -0.0000274479    -0.0000014704
   -0.0000096366     0.0000082405     0.0000016210
    0.0000018741    -0.0000001353     0.0000007500
   -0.0000554023    -0.0001557991     0.0000006857
   -0.0000279530    -0.0000509900     0.0000003414
   -0.0000554016    -0.0001555896    -0.0000006242
   -0.0000006048    -0.0000042310     0.0000019453
    0.0000009340    -0.0000033475    -0.0000058469
   -0.0000015816    -0.0000014891     0.0000036233
    0.0000116378     0.0000016023     0.0000017054
    0.0000067356    -0.0000019921    -0.0000009746
    0.0000085153     0.0000032216    -0.0000031011
---------------------------------------------------
Net gradient: -1.304871e-10 -5.731083e-10  7.846106e-10
Net torque:   -6.609469e-07 -1.130285e-05 -1.675894e-03

Total Dipole Moment: {1.584910, -0.095817, 0.000065} (|D| = 1.587803) a.u.


*** Displacement 16 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.593026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65997 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0039335660    -680.1517447942   101.9985489391   -74.4584576736    -680.1517447942     0.40  
   2     0.0009260522      -0.0011665607   102.0001887107   -74.4583382970    -680.1529113550     0.36  
   3     0.0015400413      +0.0000073014   102.0001886848   -74.4599801439    -680.1529040536     0.36  
   4     0.0003488249      -0.0000117544   102.0001885873   -74.4585104017    -680.1529158080     0.35  
   5     0.0000963972      -0.0000006280   102.0001886483   -74.4587237458    -680.1529164360     0.40  
   6     0.0000443897      -0.0000000597   102.0001886314   -74.4587519743    -680.1529164957     0.40  
   7     0.0000057832      -0.0000001057   102.0001886054   -74.4587609110    -680.1529166014     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529166014 a.u.
HOMO-LUMO GAP: 4.989 eV
CENTER OF MASS: {-0.031520, 0.021097, 0.000361} ANGS
DIPOLE MOMENT: {4.020596, -0.223232, 0.000165} (|D| = 4.026789) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000588720     0.0000250072    -0.0000033588
   -0.0000911051    -0.0000515963     0.0000000224
   -0.0001958832    -0.0032676601    -0.0000062403
    0.0000063145    -0.0000049124     0.0000036686
   -0.0000644656     0.0002766766    -0.0000061058
   -0.0001501499    -0.0001160717     0.0000102775
    0.0002247473     0.0000108668     0.0000153277
    0.0003821144     0.0007747282    -0.0000078446
   -0.0000812118    -0.0000078811     0.0000028796
   -0.0003040725     0.0009741046     0.0000060700
   -0.0000421196     0.0000308952    -0.0000139538
    0.0000746085     0.0009876023     0.0000006176
    0.0000228883    -0.0000342058    -0.0000015217
    0.0000594173     0.0000237824     0.0000016855
   -0.0000088529    -0.0000124898     0.0000007568
    0.0000480316     0.0001696991    -0.0000008271
    0.0000100236     0.0000500612     0.0000003444
    0.0000480417     0.0001699307     0.0000008916
    0.0000043651    -0.0000007786     0.0000019511
   -0.0000022017    -0.0000049678    -0.0000039981
   -0.0000047122    -0.0000031061     0.0000017925
   -0.0000028387     0.0000127379     0.0000016993
    0.0000032198    -0.0000038503    -0.0000005222
    0.0000049668     0.0000014286    -0.0000036122
---------------------------------------------------
Net gradient: -2.108611e-09  7.174075e-10 -1.507770e-10
Net torque:   -5.988239e-07 -1.128934e-05 -1.670033e-03

Total Dipole Moment: {1.581812, -0.087826, 0.000065} (|D| = 1.584248) a.u.


*** Displacement 17 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.005946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0025884780    -680.1535159829   102.0010114005   -74.4591455347    -680.1535159829     0.40  
   2     0.0004647808      +0.0005940967   102.0001875373   -74.4591785798    -680.1529218861     0.36  
   3     0.0008014896      +0.0000018981   102.0001876019   -74.4583755475    -680.1529199880     0.36  
   4     0.0001757003      -0.0000030099   102.0001876493   -74.4591063169    -680.1529229980     0.40  
   5     0.0000510234      -0.0000000763   102.0001876326   -74.4589974440    -680.1529230742     0.40  
   6     0.0000244307      -0.0000001857   102.0001876479   -74.4589854734    -680.1529232599     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529232599 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000552} ANGS
DIPOLE MOMENT: {4.024337, -0.233263, -0.003447} (|D| = 4.031093) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000332670     0.0000069859    -0.0000051778
   -0.0000039120     0.0000201564     0.0000874977
   -0.0000150260     0.0000341241     0.0006014208
    0.0000207872    -0.0000328328     0.0000216468
    0.0000243903     0.0000212315     0.0000274884
   -0.0000235164    -0.0000126745    -0.0000029438
   -0.0000054847    -0.0000065901     0.0000420459
    0.0000115283    -0.0000413495    -0.0002516590
    0.0000054595     0.0000058188     0.0000031411
   -0.0000351957    -0.0000092180    -0.0002971504
   -0.0000213915     0.0000013063     0.0000131024
   -0.0000224867     0.0000196763    -0.0003304127
    0.0000140975    -0.0000294320     0.0000024202
    0.0000222873     0.0000187803     0.0000185598
   -0.0000038873    -0.0000055630     0.0000065652
   -0.0000529555    -0.0001215312     0.0000380801
   -0.0000081240    -0.0000004718    -0.0000068292
    0.0000443843     0.0001365253     0.0000365784
    0.0000017313    -0.0000027144     0.0000019855
   -0.0000017015    -0.0000047404    -0.0000049999
   -0.0000025747    -0.0000020697     0.0000029293
    0.0000057224     0.0000069922     0.0000029193
    0.0000046706     0.0000004599    -0.0000015021
    0.0000079312    -0.0000028695    -0.0000057065
---------------------------------------------------
Net gradient:  1.011289e-09 -3.773802e-11 -4.280863e-10
Net torque:   -3.144148e-06 -1.600916e-05 -1.668163e-03

Total Dipole Moment: {1.583284, -0.091772, -0.001356} (|D| = 1.585942) a.u.


*** Displacement 18 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026     -0.004054
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65997 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0051730970    -680.1529200769   102.0001775884   -74.4589805731    -680.1529200769     0.40  
   2     0.0000940503      -0.0000029863   102.0001876036   -74.4589756302    -680.1529230633     0.35  
   3     0.0001418690      +0.0000001168   102.0001876516   -74.4590422223    -680.1529229465     0.40  
   4     0.0000767460      -0.0000001592   102.0001875725   -74.4589422810    -680.1529231057     0.40  
   5     0.0000185426      +0.0000000951   102.0001876393   -74.4590018271    -680.1529230106     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529230106 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000170} ANGS
DIPOLE MOMENT: {4.024746, -0.233752, 0.003627} (|D| = 4.031530) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000347361     0.0000049187    -0.0000013220
    0.0000106630     0.0000200454    -0.0000873101
   -0.0000154665     0.0000293829    -0.0006136887
    0.0000169429    -0.0000353664    -0.0000137115
    0.0000336023     0.0000210470    -0.0000394851
   -0.0000199787    -0.0000214046     0.0000238259
   -0.0000024816    -0.0000029475    -0.0000118681
    0.0000158585    -0.0000347984     0.0002359507
   -0.0000019435     0.0000005175     0.0000022140
   -0.0000633377     0.0000019197     0.0003090399
   -0.0000201186     0.0000088080    -0.0000415213
   -0.0000227339     0.0000205390     0.0003313010
    0.0000128330    -0.0000309372    -0.0000043463
    0.0000246922     0.0000150407    -0.0000133675
   -0.0000033208    -0.0000069146    -0.0000050655
    0.0000458093     0.0001350839    -0.0000391417
   -0.0000095346     0.0000004834     0.0000075458
   -0.0000514490    -0.0001225767    -0.0000351968
    0.0000018223    -0.0000024673     0.0000018305
    0.0000002056    -0.0000037614    -0.0000050622
   -0.0000037301    -0.0000031742     0.0000016999
    0.0000045111     0.0000069424     0.0000003383
    0.0000064997    -0.0000069477    -0.0000006101
    0.0000059183     0.0000065665    -0.0000020489
---------------------------------------------------
Net gradient: -6.682844e-10 -6.862561e-10  6.140851e-11
Net torque:    1.743882e-06 -6.165739e-06 -1.674529e-03

Total Dipole Moment: {1.583445, -0.091964, 0.001427} (|D| = 1.586114) a.u.


*** Displacement 19 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.257159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0025864680    -680.1523586506   101.9995814168   -74.4585842714    -680.1523586506     0.39  
   2     0.0007295703      -0.0005540949   102.0001897216   -74.4587078003    -680.1529127455     0.35  
   3     0.0010312258      +0.0000039317   102.0001899528   -74.4589310570    -680.1529088138     0.35  
   4     0.0001433108      -0.0000066951   102.0001898640   -74.4586627983    -680.1529155089     0.35  
   5     0.0000454108      -0.0000002725   102.0001898636   -74.4587451071    -680.1529157813     0.40  
   6     0.0000180010      +0.0000000912   102.0001898250   -74.4587308978    -680.1529156902     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529156902 a.u.
HOMO-LUMO GAP: 4.995 eV
CENTER OF MASS: {-0.031329, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.020355, -0.237964, 0.000181} (|D| = 4.027391) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000602853     0.0000066752    -0.0000033713
   -0.0000214159     0.0000297348    -0.0000000162
   -0.0001022752     0.0000464664    -0.0000053078
    0.0033786306     0.0003729831     0.0000031102
    0.0000791453     0.0000660416    -0.0000061795
   -0.0001330856    -0.0000770653     0.0000103013
   -0.0013442015    -0.0000500228     0.0000155198
   -0.0001743659    -0.0003336205    -0.0000079973
   -0.0001777732    -0.0000179825     0.0000029772
   -0.0000021736    -0.0000769333     0.0000057355
   -0.0006874814     0.0003013749    -0.0000138274
   -0.0000243783     0.0000394467     0.0000004014
   -0.0007402230    -0.0002921005    -0.0000016127
    0.0000278216     0.0000138553     0.0000014149
   -0.0000146560     0.0001564888     0.0000007794
   -0.0000014304     0.0000057864    -0.0000007137
   -0.0000095833    -0.0000018888     0.0000003625
   -0.0000014622     0.0000058987     0.0000008055
   -0.0001333648    -0.0001934206     0.0000018820
    0.0000052488    -0.0000055280     0.0000011696
    0.0000022696    -0.0000041796    -0.0000032402
    0.0000025338     0.0000092173     0.0000017197
    0.0000050422    -0.0000032681    -0.0000016852
    0.0000068924     0.0000020407    -0.0000022276
---------------------------------------------------
Net gradient: -7.534720e-10 -1.399407e-10  5.382033e-11
Net torque:   -1.284227e-06 -1.122143e-05 -1.668133e-03

Total Dipole Moment: {1.581717, -0.093621, 0.000071} (|D| = 1.584486) a.u.


*** Displacement 20 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.247159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0045825884    -680.1540691647   102.0013949566   -74.4595752107    -680.1540691647     0.40  
   2     0.0014515278      +0.0011642175   102.0001859367   -74.4592643189    -680.1529049471     0.36  
   3     0.0019503971      +0.0000136343   102.0001855057   -74.4589512367    -680.1528913129     0.36  
   4     0.0003112857      -0.0000245360   102.0001857020   -74.4593742908    -680.1529158488     0.36  
   5     0.0000925220      -0.0000004761   102.0001856310   -74.4592402902    -680.1529163249     0.40  
   6     0.0000273052      -0.0000001835   102.0001857030   -74.4592543557    -680.1529165084     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529165084 a.u.
HOMO-LUMO GAP: 4.987 eV
CENTER OF MASS: {-0.031711, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.029046, -0.228808, 0.000168} (|D| = 4.035537) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000077125     0.0000036069    -0.0000033335
    0.0000323759     0.0000103708     0.0000000139
    0.0000747515     0.0000187428    -0.0000061602
   -0.0033725576    -0.0004274530     0.0000041091
   -0.0000109532    -0.0000231953    -0.0000060975
    0.0000824350     0.0000433941     0.0000102655
    0.0013614037     0.0000412805     0.0000151692
    0.0002060932     0.0002576336    -0.0000079495
    0.0001766967     0.0000141391     0.0000028223
   -0.0001000681     0.0000739006     0.0000060198
    0.0006481935    -0.0002952562    -0.0000140873
   -0.0000201129     0.0000018391     0.0000006024
    0.0007646654     0.0002257406    -0.0000015175
    0.0000192852     0.0000190054     0.0000016324
    0.0000097426    -0.0001688607     0.0000007137
   -0.0000057860     0.0000075893    -0.0000001985
   -0.0000084867     0.0000018640     0.0000003469
   -0.0000057800     0.0000078051     0.0000002683
    0.0001360170     0.0001873590     0.0000020293
   -0.0000064795    -0.0000032306    -0.0000107746
   -0.0000085615    -0.0000008396     0.0000085166
    0.0000066921     0.0000049452     0.0000016947
    0.0000054804    -0.0000028194    -0.0000000139
    0.0000072423     0.0000024396    -0.0000040715
---------------------------------------------------
Net gradient:  1.590373e-09  8.871715e-10  4.320253e-11
Net torque:   -6.714185e-07 -1.132626e-05 -1.681806e-03

Total Dipole Moment: {1.585136, -0.090019, 0.000066} (|D| = 1.587690) a.u.


*** Displacement 21 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.525680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0037435708    -680.1517746207   101.9989235073   -74.4582790192    -680.1517746207     0.40  
   2     0.0006061959      -0.0011373610   102.0001831502   -74.4585196378    -680.1529119817     0.35  
   3     0.0010504402      +0.0000055608   102.0001834265   -74.4590102351    -680.1529064209     0.35  
   4     0.0002011680      -0.0000088636   102.0001832892   -74.4584710197    -680.1529152845     0.35  
   5     0.0000372729      -0.0000003835   102.0001832746   -74.4585398605    -680.1529156680     0.40  
   6     0.0000147627      +0.0000002689   102.0001832817   -74.4585943202    -680.1529153991     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529153991 a.u.
HOMO-LUMO GAP: 4.984 eV
CENTER OF MASS: {-0.031520, 0.021479, 0.000361} ANGS
DIPOLE MOMENT: {4.019280, -0.240127, 0.000166} (|D| = 4.026447) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000220424     0.0000372400    -0.0000033468
    0.0000091008     0.0000257506     0.0000000174
    0.0000019464     0.0000039740    -0.0000061497
    0.0004395528     0.0036720493     0.0000041297
    0.0000455478    -0.0000012884    -0.0000060788
   -0.0003278195    -0.0004295890     0.0000102931
    0.0000063400    -0.0005835211     0.0000153660
   -0.0001039822    -0.0002024160    -0.0000079003
    0.0001561340     0.0000377343     0.0000028080
   -0.0000385913    -0.0000094733     0.0000060166
    0.0002585827    -0.0013880920    -0.0000141786
   -0.0000307008     0.0000241861     0.0000005926
   -0.0002447441    -0.0009243912    -0.0000016018
    0.0000310329     0.0000180192     0.0000016385
   -0.0000190196    -0.0000478384     0.0000007601
   -0.0000015868     0.0000078703     0.0000022247
   -0.0000100081    -0.0000032739     0.0000003516
   -0.0000015836     0.0000080906    -0.0000021524
    0.0000277454     0.0000252520     0.0000019510
   -0.0001173767    -0.0001401029    -0.0000144441
   -0.0001195847    -0.0001380254     0.0000120999
    0.0000037579     0.0000081534     0.0000017013
    0.0000057334    -0.0000027850    -0.0000009869
    0.0000074809     0.0000024757    -0.0000031104
---------------------------------------------------
Net gradient: -1.971757e-10 -1.290705e-09  7.729845e-10
Net torque:   -6.628083e-07 -1.134740e-05 -1.682393e-03

Total Dipole Moment: {1.581294, -0.094473, 0.000065} (|D| = 1.584114) a.u.


*** Displacement 22 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.515680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0039078047    -680.1540897169   102.0014833591   -74.4597004027    -680.1540897169     0.40  
   2     0.0010823178      +0.0011838127   102.0001920971   -74.4594526696    -680.1529059041     0.36  
   3     0.0020036911      +0.0000111903   102.0001919691   -74.4589807993    -680.1528947138     0.36  
   4     0.0002089428      -0.0000199332   102.0001920630   -74.4595092329    -680.1529146470     0.35  
   5     0.0001140920      -0.0000003980   102.0001920445   -74.4594598879    -680.1529150449     0.40  
   6     0.0000285941      -0.0000001271   102.0001920533   -74.4593829569    -680.1529151720     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529151720 a.u.
HOMO-LUMO GAP: 4.998 eV
CENTER OF MASS: {-0.031520, 0.021097, 0.000361} ANGS
DIPOLE MOMENT: {4.030075, -0.225737, 0.000168} (|D| = 4.036392) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000558969     0.0000060480    -0.0000033555
    0.0000019362     0.0000153201     0.0000000178
   -0.0000317543     0.0000657757    -0.0000061593
   -0.0003716751    -0.0037608874     0.0000031624
    0.0000126375     0.0000428187    -0.0000060994
    0.0002806615     0.0004043644     0.0000102836
   -0.0000200695     0.0005822381     0.0000153595
    0.0001231278     0.0001157884    -0.0000078716
   -0.0001794074    -0.0000821844     0.0000029395
   -0.0000450148     0.0000073401     0.0000060101
   -0.0003102113     0.0014263177    -0.0000137593
   -0.0000124850     0.0000204767     0.0000005998
    0.0002642170     0.0008539993    -0.0000013394
    0.0000196463     0.0000116140     0.0000016356
    0.0000123383     0.0000360680     0.0000007487
   -0.0000067316     0.0000053192    -0.0000011986
   -0.0000063203     0.0000019786     0.0000003494
   -0.0000067324     0.0000055248     0.0000012759
   -0.0000237788    -0.0000305728     0.0000019468
    0.0001148281     0.0001311779     0.0000039693
    0.0001120114     0.0001327553    -0.0000061248
    0.0000051452     0.0000083555     0.0000017034
    0.0000049904    -0.0000024455    -0.0000015613
    0.0000067457     0.0000028106    -0.0000025324
---------------------------------------------------
Net gradient:  1.578985e-09  1.058996e-09 -6.930530e-12
Net torque:   -6.075059e-07 -1.123175e-05 -1.660135e-03

Total Dipole Moment: {1.585541, -0.088811, 0.000066} (|D| = 1.588027) a.u.


*** Displacement 23 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.005353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23579 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65997 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0019586105    -680.1523345356   101.9995290396   -74.4588208297    -680.1523345356     0.40  
   2     0.0005847233      -0.0005859476   102.0001876800   -74.4590054591    -680.1529204832     0.36  
   3     0.0011288884      +0.0000031882   102.0001876934   -74.4591372847    -680.1529172950     0.36  
   4     0.0001346140      -0.0000055772   102.0001876945   -74.4589665972    -680.1529228722     0.40  
   5     0.0000812420      +0.0000000313   102.0001876737   -74.4589368791    -680.1529228409     0.40  
   6     0.0000158448      +0.0000001965   102.0001876641   -74.4590101292    -680.1529226444     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529226444 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000552} ANGS
DIPOLE MOMENT: {4.024517, -0.233662, -0.002269} (|D| = 4.031295) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000318440    -0.0000007212    -0.0000095514
    0.0000027645     0.0000192575     0.0000017371
   -0.0000143442     0.0000303220     0.0000118429
    0.0000124193    -0.0000300170     0.0007262345
    0.0000316979     0.0000209509     0.0000147998
   -0.0000208467    -0.0000154841     0.0001158616
   -0.0000064440    -0.0000076115    -0.0002710785
    0.0000194440    -0.0000341188     0.0000364038
    0.0000071832     0.0000090883    -0.0000324386
   -0.0000526245    -0.0000008544    -0.0000046252
   -0.0000213675     0.0000004759    -0.0003435437
   -0.0000220422     0.0000208805     0.0000063443
    0.0000117338    -0.0000335858    -0.0003198240
    0.0000242232     0.0000163890     0.0000064207
   -0.0000028291    -0.0000063297     0.0000012265
   -0.0000030618     0.0000071213    -0.0000010449
   -0.0000099924     0.0000001433     0.0000001984
   -0.0000035998     0.0000060525     0.0000010818
    0.0000029045    -0.0000019335    -0.0000047185
    0.0000927829     0.0000983297     0.0000291606
   -0.0000961852    -0.0001038333     0.0000375127
    0.0000048494     0.0000066185     0.0000017379
    0.0000036800    -0.0000026229    -0.0000002202
    0.0000078126     0.0000014819    -0.0000035175
---------------------------------------------------
Net gradient:  1.892078e-09 -1.174784e-09  1.641252e-10
Net torque:   -3.221181e-06 -1.121819e-05 -1.674630e-03

Total Dipole Moment: {1.583355, -0.091929, -0.000893} (|D| = 1.586021) a.u.


*** Displacement 24 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680     -0.004647
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23579 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0032116459    -680.1529114345   102.0001684023   -74.4590017073    -680.1529114345     0.40  
   2     0.0001180621      -0.0000110375   102.0001876372   -74.4589551700    -680.1529224720     0.35  
   3     0.0000961116      -0.0000002501   102.0001876087   -74.4590656991    -680.1529227221     0.40  
   4     0.0000975743      -0.0000001153   102.0001876390   -74.4589049951    -680.1529228374     0.40  
   5     0.0000110103      +0.0000002151   102.0001876712   -74.4589917585    -680.1529226223     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529226223 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000170} ANGS
DIPOLE MOMENT: {4.024531, -0.233422, 0.002334} (|D| = 4.031296) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000357857     0.0000114248     0.0000031069
    0.0000074849     0.0000209818    -0.0000015105
   -0.0000147100     0.0000318683    -0.0000237586
    0.0000229132    -0.0000378504    -0.0007189949
    0.0000307011     0.0000217676    -0.0000266681
   -0.0000207444    -0.0000171745    -0.0000943461
   -0.0000043760    -0.0000023038     0.0003010964
    0.0000095026    -0.0000389673    -0.0000522492
   -0.0000031265    -0.0000066055     0.0000377198
   -0.0000529714    -0.0000040146     0.0000160316
   -0.0000196514     0.0000090633     0.0003150860
   -0.0000225750     0.0000219064    -0.0000029770
    0.0000137320    -0.0000306557     0.0003195524
    0.0000235879     0.0000163725    -0.0000017120
   -0.0000050662    -0.0000060834     0.0000003656
   -0.0000033060     0.0000054116    -0.0000016987
   -0.0000086969    -0.0000000937     0.0000003249
   -0.0000034807     0.0000075443    -0.0000000834
    0.0000009220    -0.0000026520     0.0000084401
   -0.0000940324    -0.0001054810    -0.0000403372
    0.0000903621     0.0000990337    -0.0000331695
    0.0000050027     0.0000075201     0.0000015569
    0.0000069966    -0.0000035758    -0.0000016960
    0.0000057458     0.0000025635    -0.0000040796
---------------------------------------------------
Net gradient: -1.497276e-10  2.865362e-10 -1.134637e-10
Net torque:   -1.298907e-06 -1.140297e-05 -1.670717e-03

Total Dipole Moment: {1.583360, -0.091834, 0.000918} (|D| = 1.586022) a.u.


*** Displacement 25 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.657142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0026120135    -680.1531221695   102.0006872067   -74.4591116360    -680.1531221695     0.40  
   2     0.0004503193      +0.0002076658   102.0001845143   -74.4590843211    -680.1529145037     0.36  
   3     0.0008966582      +0.0000045593   102.0001844276   -74.4588008633    -680.1529099444     0.36  
   4     0.0000750495      -0.0000064626   102.0001845132   -74.4590405490    -680.1529164069     0.35  
   5     0.0000418572      -0.0000001898   102.0001845137   -74.4590123568    -680.1529165968     0.40  
   6     0.0000245474      +0.0000000110   102.0001845336   -74.4590329581    -680.1529165857     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529165857 a.u.
HOMO-LUMO GAP: 4.996 eV
CENTER OF MASS: {-0.031329, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.010038, -0.237157, 0.000220} (|D| = 4.017045) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0000968385    -0.0002218238    -0.0000033051
   -0.0002046934    -0.0003123568     0.0000000232
    0.0001482169     0.0001223012    -0.0000062439
    0.0000650509    -0.0000162814     0.0000043294
    0.0032005140     0.0000267389    -0.0000061380
   -0.0000322218    -0.0000235771     0.0000100056
   -0.0002893171     0.0000753168     0.0000153233
   -0.0000667448    -0.0000911436    -0.0000078878
   -0.0009992354    -0.0000623739     0.0000029271
   -0.0007473478     0.0000640597     0.0000061585
   -0.0000303305     0.0000308363    -0.0000140613
   -0.0000378426     0.0000246566     0.0000001647
    0.0000111548    -0.0000322394    -0.0000021183
   -0.0007260772     0.0001926064     0.0000012643
   -0.0000018072    -0.0000057644     0.0000006809
   -0.0000035495     0.0000086903    -0.0000025727
   -0.0000121912     0.0000087768     0.0000003886
   -0.0000034066     0.0000087915     0.0000030150
    0.0000007445    -0.0000006704     0.0000019834
    0.0000019892    -0.0000050360    -0.0000067939
   -0.0000006220    -0.0000029039     0.0000050064
    0.0000514566    -0.0000253504     0.0000017621
   -0.0001144899     0.0001158315    -0.0000076465
   -0.0001124127     0.0001209118     0.0000037352
---------------------------------------------------
Net gradient: -1.393246e-09 -3.414002e-09  5.924477e-11
Net torque:    8.540560e-07 -1.152211e-05 -1.681532e-03

Total Dipole Moment: {1.577658, -0.093304, 0.000087} (|D| = 1.580415) a.u.


*** Displacement 26 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.667142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65997 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0052168000    -680.1525601726   101.9991888064   -74.4588076910    -680.1525601726     0.40  
   2     0.0009632518      -0.0003483225   102.0001905572   -74.4587665098    -680.1529084951     0.35  
   3     0.0019167073      +0.0000179483   102.0001908002   -74.4595717405    -680.1528905468     0.35  
   4     0.0001672714      -0.0000253965   102.0001905205   -74.4589021015    -680.1529159433     0.35  
   5     0.0000890859      -0.0000001218   102.0001905992   -74.4589958098    -680.1529160651     0.40  
   6     0.0000564753      -0.0000001755   102.0001905506   -74.4589329917    -680.1529162406     0.40  
   7     0.0000049834      +0.0000000404   102.0001906259   -74.4589727195    -680.1529162002     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529162002 a.u.
HOMO-LUMO GAP: 4.986 eV
CENTER OF MASS: {-0.031711, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.039265, -0.229855, 0.000164} (|D| = 4.045800) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0001665155     0.0002402925    -0.0000034168
    0.0002208555     0.0003548663    -0.0000000112
   -0.0001735906    -0.0000627249    -0.0000061701
   -0.0000309409    -0.0000540458     0.0000036521
   -0.0031242878     0.0000333444    -0.0000061176
   -0.0000106550    -0.0000124867     0.0000102832
    0.0002826921    -0.0000842438     0.0000153521
    0.0000921457     0.0000204212    -0.0000078889
    0.0009779562     0.0000454652     0.0000028686
    0.0006333627    -0.0000694853     0.0000060199
   -0.0000097633    -0.0000162650    -0.0000139614
   -0.0000077355     0.0000172026     0.0000005961
    0.0000152121    -0.0000302268    -0.0000015226
    0.0007786031    -0.0001661137     0.0000017758
   -0.0000053610    -0.0000072990     0.0000007553
   -0.0000031285     0.0000043810     0.0000008385
   -0.0000056805    -0.0000083493     0.0000003492
   -0.0000031255     0.0000046081    -0.0000007707
    0.0000029269    -0.0000041048     0.0000019561
   -0.0000030612    -0.0000033661    -0.0000026068
   -0.0000055403    -0.0000015060     0.0000004136
   -0.0000419078     0.0000397637     0.0000016617
    0.0001264799    -0.0001228116     0.0000052726
    0.0001280293    -0.0001173157    -0.0000093286
---------------------------------------------------
Net gradient:  9.768345e-10  5.951584e-10  1.199042e-10
Net torque:   -6.094465e-07 -1.126116e-05 -1.663324e-03

Total Dipole Moment: {1.589157, -0.090431, 0.000065} (|D| = 1.591728) a.u.


*** Displacement 27 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.834242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65997 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0045189088    -680.1527876093   101.9999201785   -74.4588188060    -680.1527876093     0.40  
   2     0.0009931885      -0.0001231497   102.0001867107   -74.4589218770    -680.1529107589     0.36  
   3     0.0017735941      +0.0000153269   102.0001864726   -74.4588640062    -680.1528954321     0.35  
   4     0.0000958128      -0.0000212002   102.0001866230   -74.4589366047    -680.1529166322     0.36  
   5     0.0000636160      -0.0000001454   102.0001866099   -74.4588419259    -680.1529167777     0.40  
   6     0.0000364808      -0.0000000938   102.0001866361   -74.4589187718    -680.1529168715     0.40  
   7     0.0000054892      +0.0000000033   102.0001865751   -74.4588942514    -680.1529168682     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529168682 a.u.
HOMO-LUMO GAP: 4.994 eV
CENTER OF MASS: {-0.031520, 0.021479, 0.000361} ANGS
DIPOLE MOMENT: {4.020203, -0.245093, 0.000167} (|D| = 4.027667) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0003010976    -0.0001663565    -0.0000032918
   -0.0002154224    -0.0001255619     0.0000000245
    0.0001030882    -0.0002228430    -0.0000061477
    0.0000602662    -0.0000546658     0.0000036597
    0.0000199465     0.0031047439    -0.0000064042
   -0.0000055173    -0.0000192280     0.0000102926
    0.0001022977     0.0001335936     0.0000153223
   -0.0001077326    -0.0001098292    -0.0000078861
    0.0001013118    -0.0006782311     0.0000029143
   -0.0001779695    -0.0009998181     0.0000060747
   -0.0000255825     0.0000142780    -0.0000139671
    0.0000003882     0.0000376714     0.0000005869
    0.0000068714    -0.0000384785    -0.0000014963
    0.0002434306    -0.0006928665     0.0000018002
   -0.0000019605    -0.0000083372     0.0000007475
   -0.0000054177     0.0000005266    -0.0000005114
   -0.0000124241     0.0000091477     0.0000003520
   -0.0000054159     0.0000007370     0.0000005909
    0.0000025612     0.0000002535     0.0000019496
    0.0000026651    -0.0000038523    -0.0000079104
    0.0000001350    -0.0000019905     0.0000056821
    0.0001553343    -0.0001356691     0.0000017347
    0.0000290648    -0.0000240622    -0.0000111808
    0.0000311793    -0.0000191639     0.0000070634
---------------------------------------------------
Net gradient:  1.016960e-10 -1.960139e-09 -3.465146e-10
Net torque:   -6.400312e-07 -1.126911e-05 -1.679205e-03

Total Dipole Moment: {1.581657, -0.096426, 0.000066} (|D| = 1.584594) a.u.


*** Displacement 28 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.824242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0044816199    -680.1536301986   102.0017600732   -74.4594496318    -680.1536301986     0.40  
   2     0.0013068878      +0.0007210084   102.0001883341   -74.4591631300    -680.1529091902     0.36  
   3     0.0022033452      +0.0000155785   102.0001885907   -74.4586890707    -680.1528936117     0.36  
   4     0.0002201957      -0.0000230693   102.0001884400   -74.4590762234    -680.1529166810     0.36  
   5     0.0000530114      -0.0000001513   102.0001884091   -74.4591629700    -680.1529168323     0.40  
   6     0.0000204083      -0.0000002307   102.0001884396   -74.4590623211    -680.1529170630     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529170630 a.u.
HOMO-LUMO GAP: 4.988 eV
CENTER OF MASS: {-0.031520, 0.021097, 0.000361} ANGS
DIPOLE MOMENT: {4.028901, -0.221589, 0.000164} (|D| = 4.034990) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0003714149     0.0001867395    -0.0000034001
    0.0002181417     0.0001617506     0.0000000176
   -0.0001368186     0.0002860376    -0.0000061734
   -0.0000271066    -0.0000099023     0.0000036509
    0.0000260601    -0.0030810222    -0.0000057938
   -0.0000366323    -0.0000110048     0.0000102830
   -0.0001146797    -0.0001381342     0.0000153671
    0.0001411610     0.0000362083    -0.0000078864
   -0.0001104556     0.0006563521     0.0000028358
    0.0001023166     0.0010352429     0.0000059806
   -0.0000160220    -0.0000144950    -0.0000139653
   -0.0000447788     0.0000005670     0.0000005922
    0.0000229556    -0.0000202346    -0.0000015410
   -0.0001879801     0.0007197514     0.0000015063
   -0.0000055271    -0.0000030175     0.0000007595
   -0.0000017083     0.0000134727    -0.0000005346
   -0.0000064195    -0.0000091115     0.0000003466
   -0.0000016966     0.0000136933     0.0000006123
    0.0000008650    -0.0000057102     0.0000019549
   -0.0000044434    -0.0000048138    -0.0000023210
   -0.0000069306    -0.0000029576     0.0000001396
   -0.0001467792     0.0001478302     0.0000016652
   -0.0000181714     0.0000185726     0.0000084404
   -0.0000167644     0.0000241860    -0.0000125368
---------------------------------------------------
Net gradient:  5.415380e-10  4.204699e-10 -3.247815e-10
Net torque:   -6.252962e-07 -1.128989e-05 -1.665201e-03

Total Dipole Moment: {1.585079, -0.087179, 0.000064} (|D| = 1.587475) a.u.


*** Displacement 29 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.005923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0022321432    -680.1525803041   101.9994112316   -74.4587855714    -680.1525803041     0.40  
   2     0.0006436203      -0.0003404426   102.0001876770   -74.4589826386    -680.1529207467     0.36  
   3     0.0011017231      +0.0000040488   102.0001875523   -74.4591517143    -680.1529166979     0.36  
   4     0.0001082354      -0.0000059643   102.0001876225   -74.4589937089    -680.1529226622     0.35  
   5     0.0000280755      -0.0000001568   102.0001875769   -74.4589476787    -680.1529228189     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529228189 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000552} ANGS
DIPOLE MOMENT: {4.025393, -0.232547, -0.003852} (|D| = 4.032107) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000415646     0.0000287624     0.0000788731
    0.0000404522     0.0000281435     0.0000951312
   -0.0000153199     0.0000420920     0.0000274219
    0.0000209020    -0.0000324435     0.0000246025
    0.0000432123     0.0000381407     0.0006327254
   -0.0000228683    -0.0000125258     0.0000094867
   -0.0000062696     0.0000018658     0.0000508765
    0.0000216400    -0.0000411784    -0.0000090921
   -0.0000235365    -0.0000376505    -0.0002870874
   -0.0000986564    -0.0000177378    -0.0003233158
   -0.0000197338    -0.0000023678    -0.0000145121
   -0.0000260022     0.0000145362     0.0000219629
    0.0000162063    -0.0000313946    -0.0000011003
    0.0000300250     0.0000041724    -0.0003614304
   -0.0000035492    -0.0000053300    -0.0000013397
   -0.0000003441     0.0000120969    -0.0000016803
   -0.0000050845     0.0000012350     0.0000005880
   -0.0000062747     0.0000031338    -0.0000012471
    0.0000021683    -0.0000027218     0.0000013121
   -0.0000013431    -0.0000030989    -0.0000077083
   -0.0000042296    -0.0000011011     0.0000045375
    0.0000059836     0.0000124707    -0.0000057018
    0.0000951556    -0.0001094217     0.0000347648
   -0.0000840997     0.0001103219     0.0000319330
---------------------------------------------------
Net gradient: -1.678343e-09 -5.284312e-10  3.637059e-10
Net torque:   -5.972869e-06 -1.472703e-05 -1.672872e-03

Total Dipole Moment: {1.583699, -0.091490, -0.001515} (|D| = 1.586341) a.u.


*** Displacement 30 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242     -0.004077
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0037807802    -680.1529211529   102.0001810539   -74.4589442191    -680.1529211529     0.40  
   2     0.0000876007      -0.0000019835   102.0001876089   -74.4590467611    -680.1529231364     0.36  
   3     0.0001288126      +0.0000001059   102.0001876457   -74.4588925923    -680.1529230305     0.40  
   4     0.0000499378      -0.0000000995   102.0001876566   -74.4590016796    -680.1529231300     0.40  
   5     0.0000151890      +0.0000000202   102.0001876348   -74.4589993692    -680.1529231098     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529231098 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000170} ANGS
DIPOLE MOMENT: {4.024492, -0.232945, 0.004057} (|D| = 4.031230) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000365848     0.0000158444    -0.0000854258
   -0.0000072148     0.0000181491    -0.0000950218
   -0.0000110846     0.0000286966    -0.0000395807
    0.0000176680    -0.0000350507    -0.0000168679
    0.0000329901     0.0000314242    -0.0006431694
   -0.0000215875    -0.0000132475     0.0000114292
   -0.0000050163    -0.0000004606    -0.0000207028
    0.0000096641    -0.0000375655    -0.0000068333
   -0.0000064645    -0.0000213204     0.0002922396
   -0.0000337506    -0.0000030202     0.0003346817
   -0.0000218689     0.0000039635    -0.0000138631
   -0.0000211185     0.0000244030    -0.0000188168
    0.0000131936    -0.0000325230    -0.0000007323
    0.0000253346     0.0000146243     0.0003629406
   -0.0000039751    -0.0000059020     0.0000028299
   -0.0000068691     0.0000015527     0.0000011383
   -0.0000091287    -0.0000007467    -0.0000000048
   -0.0000016439     0.0000115950     0.0000001836
    0.0000019111    -0.0000021770     0.0000025040
   -0.0000008101    -0.0000032263    -0.0000052991
   -0.0000026940    -0.0000020173     0.0000029852
    0.0000039130     0.0000077016     0.0000092430
   -0.0000857067     0.0001042227    -0.0000354430
    0.0000976762    -0.0001049217    -0.0000384144
---------------------------------------------------
Net gradient:  2.197525e-09 -1.693084e-09  2.422463e-11
Net torque:    4.662875e-06 -7.164309e-06 -1.670663e-03

Total Dipole Moment: {1.583345, -0.091647, 0.001596} (|D| = 1.585996) a.u.


*** Displacement 31 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.893881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0028141906    -680.1530738283   102.0005612045   -74.4592104943    -680.1530738283     0.40  
   2     0.0005243199      +0.0001583486   102.0001871840   -74.4590028566    -680.1529154796     0.36  
   3     0.0008426789      +0.0000023643   102.0001873169   -74.4590050460    -680.1529131153     0.36  
   4     0.0000959521      -0.0000047716   102.0001872873   -74.4591248723    -680.1529178869     0.41  
   5     0.0000636969      -0.0000001824   102.0001872681   -74.4591170669    -680.1529180693     0.41  
   6     0.0000165141      +0.0000001552   102.0001872472   -74.4590508772    -680.1529179141     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529179141 a.u.
HOMO-LUMO GAP: 4.992 eV
CENTER OF MASS: {-0.031329, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.012826, -0.235792, 0.000175} (|D| = 4.019748) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000448344     0.0000440200    -0.0000033231
   -0.0000032347     0.0000336162    -0.0000000237
   -0.0002157018     0.0001644839    -0.0000061882
   -0.0000926824    -0.0003399627     0.0000036380
    0.0000219449     0.0000367301    -0.0000051369
    0.0025841214     0.0001995988     0.0000098289
   -0.0000334335     0.0003124170     0.0000153683
   -0.0009288759     0.0004205001    -0.0000077654
    0.0000198614    -0.0000560397     0.0000025106
   -0.0000228869    -0.0000460750     0.0000057862
   -0.0013260344    -0.0006923532    -0.0000137713
   -0.0000143577     0.0000358399     0.0000004271
    0.0000484966    -0.0000143682    -0.0000016188
    0.0000277701     0.0000136367     0.0000015701
   -0.0000847618    -0.0001113386     0.0000007862
   -0.0000015477     0.0000043604     0.0000037234
   -0.0000086463     0.0000045358     0.0000003677
   -0.0000014749     0.0000045398    -0.0000035276
   -0.0000005784    -0.0000013740     0.0000019600
   -0.0000125351    -0.0000125448    -0.0000017645
   -0.0000150900    -0.0000107039    -0.0000003913
    0.0000042114     0.0000085437     0.0000017078
    0.0000043997    -0.0000016005    -0.0000011059
    0.0000062004     0.0000035395    -0.0000030571
---------------------------------------------------
Net gradient: -1.072084e-09  1.103854e-09  3.047066e-10
Net torque:    7.129605e-09 -1.065456e-05 -1.656477e-03

Total Dipole Moment: {1.578755, -0.092767, 0.000069} (|D| = 1.581478) a.u.


*** Displacement 32 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.883881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0056884273    -680.1526387420   101.9994256798   -74.4586343365    -680.1526387420     0.40  
   2     0.0010350364      -0.0002693291   102.0001881188   -74.4590939611    -680.1529080711     0.36  
   3     0.0016139555      +0.0000091322   102.0001879074   -74.4589588576    -680.1528989389     0.36  
   4     0.0002239681      -0.0000188161   102.0001879889   -74.4588852547    -680.1529177549     0.36  
   5     0.0001299360      -0.0000007264   102.0001880177   -74.4587896872    -680.1529184813     0.41  
   6     0.0000272128      +0.0000003398   102.0001879785   -74.4589595704    -680.1529181415     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529181415 a.u.
HOMO-LUMO GAP: 4.990 eV
CENTER OF MASS: {-0.031711, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.036335, -0.231399, 0.000169} (|D| = 4.042962) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000226789    -0.0000328490    -0.0000033422
    0.0000110076     0.0000067795     0.0000000245
    0.0001825860    -0.0001020516    -0.0000062149
    0.0001166765     0.0002734629     0.0000035438
    0.0000394354     0.0000050191    -0.0000060898
   -0.0026334209    -0.0002099491     0.0000107444
    0.0000262267    -0.0003239828     0.0000152616
    0.0009729961    -0.0004994112    -0.0000080137
   -0.0000130081     0.0000523963     0.0000028729
   -0.0000711079     0.0000393269     0.0000060137
    0.0012750895     0.0006930138    -0.0000141028
   -0.0000295241     0.0000110573     0.0000006062
   -0.0000223742    -0.0000470380    -0.0000013998
    0.0000201346     0.0000191405     0.0000016498
    0.0000782858     0.0000968231     0.0000007363
   -0.0000054433     0.0000077619    -0.0000051106
   -0.0000095508    -0.0000054099     0.0000003472
   -0.0000054405     0.0000079786     0.0000051792
    0.0000051105    -0.0000036924     0.0000019303
    0.0000117535     0.0000037774    -0.0000070305
    0.0000092591     0.0000056721     0.0000048020
    0.0000053124     0.0000057438     0.0000016949
    0.0000057747    -0.0000044188    -0.0000003345
    0.0000075429     0.0000008482    -0.0000037679
---------------------------------------------------
Net gradient:  5.802490e-10 -1.576040e-09  3.738350e-11
Net torque:   -6.352203e-07 -1.130578e-05 -1.697184e-03

Total Dipole Moment: {1.588004, -0.091039, 0.000066} (|D| = 1.590612) a.u.


*** Displacement 33 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.526022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0036722931    -680.1551401374   102.0019368990   -74.4608887233    -680.1551401374     0.40  
   2     0.0008918647      +0.0022275352   102.0001856239   -74.4602332178    -680.1529126022     0.36  
   3     0.0013296907      +0.0000072119   102.0001856632   -74.4602948559    -680.1529053903     0.36  
   4     0.0002053896      -0.0000124063   102.0001855709   -74.4606412148    -680.1529177966     0.36  
   5     0.0000882566      -0.0000004340   102.0001856492   -74.4605040236    -680.1529182305     0.44  
   6     0.0000200131      +0.0000000209   102.0001856207   -74.4604346970    -680.1529182097     0.42  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529182097 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021479, 0.000361} ANGS
DIPOLE MOMENT: {4.024860, -0.238682, 0.000168} (|D| = 4.031931) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000504980     0.0000061111    -0.0000033402
    0.0000069843     0.0000232665     0.0000000244
    0.0000012278     0.0001313202    -0.0000061554
   -0.0000362696    -0.0004541700     0.0000035876
    0.0000272534     0.0000160303    -0.0000060938
    0.0001855603     0.0023902629     0.0000104773
    0.0000396803    -0.0002762169     0.0000153185
    0.0003278824    -0.0009799221    -0.0000080357
   -0.0000381902    -0.0000310379     0.0000028510
   -0.0000826253     0.0000040275     0.0000060172
   -0.0005364115    -0.0008735912    -0.0000139173
   -0.0000311154     0.0000157473     0.0000006334
    0.0000501097    -0.0000383092    -0.0000014702
    0.0000230059     0.0000184797     0.0000016570
    0.0000231970     0.0000397022     0.0000007567
   -0.0000010578     0.0000097645     0.0000007226
   -0.0000087791     0.0000025544     0.0000003488
   -0.0000010656     0.0000099821    -0.0000006772
   -0.0000016515     0.0000003684     0.0000019535
   -0.0000073597    -0.0000104137    -0.0000061697
   -0.0000098534    -0.0000085571     0.0000039225
    0.0000045379     0.0000069400     0.0000016989
    0.0000063405    -0.0000037997    -0.0000010110
    0.0000081004     0.0000014616    -0.0000030993
---------------------------------------------------
Net gradient: -1.517153e-09  7.621774e-10 -2.100246e-10
Net torque:   -6.455723e-07 -1.131401e-05 -1.665478e-03

Total Dipole Moment: {1.583490, -0.093904, 0.000066} (|D| = 1.586272) a.u.


*** Displacement 34 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.536022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65993 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0036389649    -680.1487547325   101.9973856736   -74.4569652557    -680.1487547325     0.41  
   2     0.0013788838      -0.0041536451   102.0001895348   -74.4577022958    -680.1529083776     0.37  
   3     0.0025495511      +0.0000172817   102.0001896103   -74.4580070328    -680.1528910959     0.37  
   4     0.0002114742      -0.0000265110   102.0001895657   -74.4572164161    -680.1529176069     0.37  
   5     0.0000822008      -0.0000005149   102.0001896026   -74.4575028552    -680.1529181218     0.42  
   6     0.0000519412      +0.0000001248   102.0001896124   -74.4575185085    -680.1529179970     0.42  
   7     0.0000082148      -0.0000001024   102.0001895913   -74.4575492020    -680.1529180994     0.42  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529180994 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021097, 0.000361} ANGS
DIPOLE MOMENT: {4.024424, -0.228359, 0.000169} (|D| = 4.030898) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000194699     0.0000076278    -0.0000033559
    0.0000094716     0.0000177386     0.0000000201
   -0.0000315403    -0.0000696415    -0.0000061656
    0.0000787705     0.0003836763     0.0000036995
    0.0000343551     0.0000249731    -0.0000060981
   -0.0002203874    -0.0024120047     0.0000101021
   -0.0000473519     0.0002693261     0.0000153892
   -0.0002991769     0.0008986535    -0.0000077520
    0.0000325624     0.0000310351     0.0000029025
   -0.0000258948    -0.0000068767     0.0000060212
    0.0004827179     0.0008785862    -0.0000140116
   -0.0000136640     0.0000258699     0.0000005858
   -0.0000229575    -0.0000226011    -0.0000014737
    0.0000246476     0.0000143963     0.0000016480
   -0.0000308158    -0.0000523944     0.0000007517
   -0.0000056314     0.0000034171    -0.0000023666
   -0.0000089239    -0.0000023411     0.0000003512
   -0.0000056244     0.0000036275     0.0000024497
    0.0000048455    -0.0000056007     0.0000019347
    0.0000057286     0.0000015913    -0.0000036524
    0.0000031945     0.0000034226     0.0000014250
    0.0000051289     0.0000071813     0.0000016981
    0.0000046558    -0.0000024618    -0.0000009203
    0.0000064181     0.0000027982    -0.0000031821
---------------------------------------------------
Net gradient: -1.657686e-09 -1.119330e-09  4.797679e-10
Net torque:   -6.212690e-07 -1.127377e-05 -1.674630e-03

Total Dipole Moment: {1.583318, -0.089843, 0.000066} (|D| = 1.585865) a.u.


*** Displacement 35 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.005215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65994 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0018121414    -680.1549856797   102.0015527550   -74.4592663486    -680.1549856797     0.41  
   2     0.0006522144      +0.0020646906   102.0001876403   -74.4588779817    -680.1529209891     0.37  
   3     0.0012790082      +0.0000047029   102.0001875620   -74.4587983016    -680.1529162862     0.37  
   4     0.0000974006      -0.0000069343   102.0001876407   -74.4591356683    -680.1529232205     0.36  
   5     0.0000461005      +0.0000000452   102.0001876281   -74.4589944624    -680.1529231753     0.42  
   6     0.0000279493      -0.0000001849   102.0001876348   -74.4589884611    -680.1529233602     0.42  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529233602 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000552} ANGS
DIPOLE MOMENT: {4.024783, -0.233239, -0.003458} (|D| = 4.031537) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000352433     0.0000098534    -0.0000139845
    0.0000119004     0.0000224221     0.0000046064
   -0.0000155977     0.0000300040    -0.0000193651
    0.0000255418    -0.0000322300     0.0001092860
    0.0000300018     0.0000226580    -0.0000069875
   -0.0000182219    -0.0000121224     0.0005011136
   -0.0000043443     0.0000020465     0.0001027802
    0.0000145329    -0.0000484809    -0.0003551555
   -0.0000024734     0.0000029691     0.0000388444
   -0.0000628253    -0.0000090893     0.0000077374
   -0.0000245278    -0.0000034243    -0.0003781321
   -0.0000229598     0.0000212784    -0.0000120691
    0.0000149272    -0.0000286470     0.0000393864
    0.0000219600     0.0000177100     0.0000021394
   -0.0000045802    -0.0000047885    -0.0000166283
   -0.0000039800     0.0000070772     0.0000009488
   -0.0000077225     0.0000003812     0.0000015411
   -0.0000028572     0.0000068393     0.0000019830
    0.0000016660    -0.0000030598    -0.0000001572
   -0.0000058854    -0.0000111132    -0.0000074133
    0.0000005418     0.0000044622     0.0000018844
    0.0000057881     0.0000072532     0.0000015235
    0.0000056197    -0.0000039086    -0.0000006796
    0.0000082508     0.0000019110    -0.0000032024
---------------------------------------------------
Net gradient: -1.673225e-09  1.486004e-09  1.774761e-10
Net torque:   -8.441060e-06 -1.000535e-05 -1.663096e-03

Total Dipole Moment: {1.583459, -0.091763, -0.001361} (|D| = 1.586117) a.u.


*** Displacement 36 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022     -0.004785
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65994 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0018867124    -680.1529004978   102.0001503396   -74.4589725112    -680.1529004978     0.41  
   2     0.0001286548      -0.0000234259   102.0001875711   -74.4589655927    -680.1529239237     0.37  
   3     0.0001733385      +0.0000000877   102.0001876156   -74.4590913624    -680.1529238360     0.42  
   4     0.0000537303      -0.0000001546   102.0001876314   -74.4589382383    -680.1529239906     0.41  
   5     0.0000167834      -0.0000000349   102.0001875702   -74.4589971236    -680.1529240254     0.42  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529240254 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000170} ANGS
DIPOLE MOMENT: {4.024375, -0.233710, 0.003548} (|D| = 4.031157) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000333917     0.0000043942     0.0000074924
    0.0000003980     0.0000184930    -0.0000043786
   -0.0000141230     0.0000300327     0.0000072440
    0.0000123291    -0.0000364239    -0.0001007588
    0.0000306562     0.0000216010    -0.0000049831
   -0.0000234296    -0.0000204277    -0.0004805364
   -0.0000025938    -0.0000078120    -0.0000729771
    0.0000157339    -0.0000300949     0.0003395846
    0.0000035101    -0.0000008652    -0.0000334951
   -0.0000467382     0.0000019107     0.0000037799
   -0.0000181926     0.0000116117     0.0003496216
   -0.0000222456     0.0000203860     0.0000159967
    0.0000117391    -0.0000323461    -0.0000403637
    0.0000243829     0.0000160371     0.0000021820
   -0.0000036698    -0.0000072003     0.0000180628
   -0.0000022464     0.0000059058    -0.0000037607
   -0.0000102237     0.0000000338    -0.0000010396
   -0.0000042573     0.0000073920    -0.0000013815
    0.0000018105    -0.0000020268     0.0000039174
    0.0000042781     0.0000030162    -0.0000031772
   -0.0000067274    -0.0000096524     0.0000024680
    0.0000046978     0.0000069749     0.0000017883
    0.0000055469    -0.0000027333    -0.0000010692
    0.0000059733     0.0000017941    -0.0000042161
---------------------------------------------------
Net gradient:  1.363625e-10  5.762078e-10  6.561799e-10
Net torque:    7.298825e-06 -1.331385e-05 -1.676605e-03

Total Dipole Moment: {1.583299, -0.091948, 0.001396} (|D| = 1.585967) a.u.


*** Displacement 37 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.621875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0028587859    -680.1522830612   101.9990115157   -74.4586851742    -680.1522830612     0.41  
   2     0.0005016726      -0.0006295901   102.0001912245   -74.4590241559    -680.1529126512     0.37  
   3     0.0010643972      +0.0000037611   102.0001911790   -74.4595971157    -680.1529088902     0.36  
   4     0.0001984583      -0.0000056459   102.0001911795   -74.4588831057    -680.1529145361     0.36  
   5     0.0000451084      -0.0000002341   102.0001911909   -74.4590133127    -680.1529147701     0.41  
   6     0.0000225817      -0.0000000115   102.0001911801   -74.4590449888    -680.1529147816     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529147816 a.u.
HOMO-LUMO GAP: 4.990 eV
CENTER OF MASS: {-0.031357, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.023044, -0.226216, 0.000184} (|D| = 4.029399) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0001205642     0.0000049390    -0.0000032984
    0.0000076151     0.0000036575    -0.0000000003
   -0.0000016368    -0.0001972327    -0.0000061820
   -0.0013557128    -0.0000246349     0.0000036860
   -0.0002506369     0.0001285933    -0.0000061370
   -0.0000508043     0.0000234074     0.0000125151
    0.0036044202    -0.0003808893     0.0000149749
   -0.0006868122    -0.0004307765    -0.0000087319
   -0.0009013273     0.0004397519     0.0000027388
   -0.0000657512     0.0000829750     0.0000060315
   -0.0003402270     0.0003745078    -0.0000147426
   -0.0000431965     0.0000245398     0.0000005025
   -0.0000716495    -0.0000480960    -0.0000017662
    0.0000198774    -0.0000101245     0.0000015647
    0.0000056334    -0.0000161019     0.0000007075
   -0.0000048027     0.0000065634    -0.0000002287
   -0.0000103773    -0.0000067544     0.0000003475
   -0.0000047524     0.0000067599     0.0000003858
    0.0000145260    -0.0000037043     0.0000019521
    0.0000048810     0.0000041073    -0.0000040566
    0.0000022967     0.0000060328     0.0000020478
    0.0000067171     0.0000067993     0.0000017040
   -0.0000003338     0.0000002099    -0.0000002204
    0.0000014919     0.0000054685    -0.0000037939
---------------------------------------------------
Net gradient:  2.379352e-09 -1.499614e-09  3.334598e-11
Net torque:   -5.050769e-06 -1.053551e-05 -1.674291e-03

Total Dipole Moment: {1.582775, -0.088999, 0.000072} (|D| = 1.585275) a.u.


*** Displacement 38 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.611875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0056915262    -680.1542089469   102.0025194339   -74.4596699718    -680.1542089469     0.41  
   2     0.0009302395      +0.0013011433   102.0001837630   -74.4589818376    -680.1529078036     0.37  
   3     0.0019759859      +0.0000124934   102.0001838323   -74.4578174230    -680.1528953102     0.37  
   4     0.0004035128      -0.0000193362   102.0001839319   -74.4592854358    -680.1529146464     0.37  
   5     0.0000823285      -0.0000007083   102.0001838591   -74.4590064667    -680.1529153547     0.42  
   6     0.0000403051      -0.0000000427   102.0001838871   -74.4589372263    -680.1529153974     0.42  
   7     0.0000124244      -0.0000000453   102.0001838716   -74.4589134003    -680.1529154427     0.42  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529154427 a.u.
HOMO-LUMO GAP: 4.992 eV
CENTER OF MASS: {-0.031684, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.025886, -0.240774, 0.000165} (|D| = 4.033080) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0000504704     0.0000101721    -0.0000033696
   -0.0000052575     0.0000335487     0.0000000171
   -0.0000295200     0.0002642817    -0.0000061330
    0.0013529860    -0.0000484613     0.0000033859
    0.0003217261    -0.0000859989    -0.0000060538
    0.0000032010    -0.0000627348     0.0000102373
   -0.0035886150     0.0003786603     0.0000156858
    0.0007069320     0.0003697066    -0.0000078329
    0.0008974691    -0.0004734244     0.0000029623
   -0.0000137852    -0.0000768856     0.0000060325
    0.0003071977    -0.0003502402    -0.0000141555
   -0.0000009817     0.0000189045     0.0000006154
    0.0000966658    -0.0000154689    -0.0000015662
    0.0000301546     0.0000408235     0.0000016435
   -0.0000131680     0.0000016941     0.0000007716
   -0.0000021993     0.0000058409    -0.0000013203
   -0.0000086261     0.0000057298     0.0000003520
   -0.0000022065     0.0000060699     0.0000013763
   -0.0000112437    -0.0000007781     0.0000019791
   -0.0000052881    -0.0000126788    -0.0000043918
   -0.0000078076    -0.0000108405     0.0000021678
    0.0000010405     0.0000078221     0.0000017075
    0.0000100272    -0.0000055086    -0.0000017276
    0.0000117655    -0.0000002376    -0.0000023839
---------------------------------------------------
Net gradient: -3.493815e-09 -3.549044e-09 -2.852317e-10
Net torque:   -6.333718e-07 -1.126684e-05 -1.678153e-03

Total Dipole Moment: {1.583893, -0.094727, 0.000065} (|D| = 1.586723) a.u.


*** Displacement 39 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.596870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0040469949    -680.1519997201   101.9977230839   -74.4578729347    -680.1519997201     0.41  
   2     0.0006923228      -0.0009105161   102.0001904081   -74.4590379406    -680.1529102362     0.37  
   3     0.0011399034      +0.0000044111   102.0001902327   -74.4586485920    -680.1529058251     0.37  
   4     0.0001587461      -0.0000078489   102.0001902482   -74.4584184162    -680.1529136740     0.37  
   5     0.0000508024      -0.0000003008   102.0001902643   -74.4585757101    -680.1529139748     0.42  
   6     0.0000140271      -0.0000001280   102.0001902225   -74.4586478708    -680.1529141028     0.42  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529141028 a.u.
HOMO-LUMO GAP: 4.984 eV
CENTER OF MASS: {-0.031520, 0.021451, 0.000361} ANGS
DIPOLE MOMENT: {4.027620, -0.242992, 0.000166} (|D| = 4.034943) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0001468870    -0.0003526775    -0.0000032628
    0.0000008759     0.0000457896     0.0000000228
   -0.0002172134     0.0000222341    -0.0000061466
   -0.0000267704    -0.0006186944     0.0000036114
    0.0001154568     0.0001579284    -0.0000061137
    0.0002927099    -0.0002829990     0.0000101716
   -0.0003964000     0.0040464612     0.0000154364
   -0.0002924247    -0.0016223345    -0.0000080906
    0.0004011093    -0.0010433744     0.0000030667
   -0.0000005648    -0.0001437797     0.0000060055
    0.0001407747    -0.0002359124    -0.0000140522
   -0.0000093238     0.0000383854     0.0000006363
   -0.0001367839     0.0000043584    -0.0000014040
    0.0000080837     0.0000158933     0.0000016343
   -0.0000089235    -0.0000304716     0.0000007459
   -0.0000045000     0.0000024742    -0.0000003410
   -0.0000084327    -0.0000012111     0.0000003492
   -0.0000045059     0.0000026922     0.0000003914
   -0.0000145954    -0.0000228491     0.0000019351
    0.0000053767     0.0000023360    -0.0000054133
    0.0000028388     0.0000041845     0.0000032023
   -0.0000042457     0.0000087621     0.0000017178
    0.0000044060    -0.0000012214    -0.0000024030
    0.0000061648     0.0000040246    -0.0000016994
---------------------------------------------------
Net gradient: -6.828471e-10 -8.434999e-10 -9.046057e-11
Net torque:   -6.353000e-07 -1.125646e-05 -1.681130e-03

Total Dipole Moment: {1.584576, -0.095599, 0.000065} (|D| = 1.587457) a.u.


*** Displacement 40 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.586870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0049420519    -680.1534932249   102.0027642921   -74.4600993316    -680.1534932249     0.41  
   2     0.0007601781      +0.0005868513   102.0001849412   -74.4585967192    -680.1529063736     0.37  
   3     0.0013583629      +0.0000141318   102.0001851442   -74.4602281336    -680.1528922418     0.37  
   4     0.0002539706      -0.0000218316   102.0001850398   -74.4594636226    -680.1529140733     0.37  
   5     0.0000772930      -0.0000002973   102.0001851123   -74.4594455516    -680.1529143706     0.42  
   6     0.0000339380      +0.0000000704   102.0001850289   -74.4593141826    -680.1529143002     0.42  
   7     0.0000150088      -0.0000000723   102.0001850653   -74.4593578873    -680.1529143725     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529143725 a.u.
HOMO-LUMO GAP: 4.999 eV
CENTER OF MASS: {-0.031520, 0.021124, 0.000361} ANGS
DIPOLE MOMENT: {4.021470, -0.223371, 0.000166} (|D| = 4.027668) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0000748924     0.0003733577    -0.0000034376
    0.0000088702    -0.0000059008     0.0000000100
    0.0001901632     0.0000442334    -0.0000061459
    0.0000666784     0.0005451526     0.0000036670
   -0.0000486727    -0.0001133038    -0.0000060776
   -0.0003378624     0.0002597867     0.0000104074
    0.0003650188    -0.0040664536     0.0000152867
    0.0003322789     0.0015683178    -0.0000077304
   -0.0004013559     0.0010132949     0.0000026987
   -0.0000980820     0.0001413609     0.0000060256
   -0.0001851873     0.0002445114    -0.0000138760
   -0.0000343076     0.0000038781     0.0000006031
    0.0001632316    -0.0000691800    -0.0000015885
    0.0000408651     0.0000144889     0.0000016575
    0.0000003404     0.0000189318     0.0000007624
   -0.0000029481     0.0000107718    -0.0000002125
   -0.0000098567     0.0000009448     0.0000003551
   -0.0000029568     0.0000109938     0.0000002708
    0.0000177374     0.0000185226     0.0000019755
   -0.0000066308    -0.0000093880    -0.0000054735
   -0.0000091025    -0.0000075236     0.0000032378
    0.0000135482     0.0000070060     0.0000016814
    0.0000056788    -0.0000045391     0.0000008856
    0.0000074446     0.0000007347    -0.0000049826
---------------------------------------------------
Net gradient:  3.848661e-10 -1.148922e-09  2.935049e-12
Net torque:   -6.539908e-07 -1.132185e-05 -1.659152e-03

Total Dipole Moment: {1.582156, -0.087880, 0.000065} (|D| = 1.584595) a.u.


*** Displacement 41 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.006099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0024479098    -680.1526363951   101.9988896789   -74.4586247276    -680.1526363951     0.41  
   2     0.0003984963      -0.0002845538   102.0001876988   -74.4593565841    -680.1529209489     0.37  
   3     0.0006832898      +0.0000037557   102.0001875870   -74.4585844655    -680.1529171932     0.37  
   4     0.0001263882      -0.0000057547   102.0001876087   -74.4589296361    -680.1529229479     0.37  
   5     0.0000427922      -0.0000000430   102.0001876247   -74.4589487670    -680.1529229909     0.42  
   6     0.0000179654      +0.0000000729   102.0001876123   -74.4590141353    -680.1529229180     0.42  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529229180 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000525} ANGS
DIPOLE MOMENT: {4.024438, -0.233330, 0.000681} (|D| = 4.031196) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000354296     0.0000134748     0.0000872469
    0.0000088427     0.0000203583    -0.0000083133
   -0.0000120815     0.0000300482     0.0000205340
    0.0000238460    -0.0000421348    -0.0002828725
    0.0000283824     0.0000214870     0.0000297031
   -0.0000158938    -0.0000110723     0.0000977771
   -0.0000053470     0.0000020776     0.0005891292
    0.0000166880    -0.0000441229    -0.0003707298
   -0.0000003732    -0.0000065120    -0.0002978676
   -0.0000615243    -0.0000000733     0.0000210683
   -0.0000258670     0.0000046800     0.0000730048
   -0.0000226555     0.0000199445     0.0000130017
    0.0000127458    -0.0000311527    -0.0000112123
    0.0000243330     0.0000155246     0.0000217415
   -0.0000061752    -0.0000050717     0.0000155460
   -0.0000014696     0.0000086385    -0.0000021961
   -0.0000094788     0.0000004634     0.0000018738
   -0.0000047737     0.0000048377     0.0000003592
    0.0000013233    -0.0000021414     0.0000052234
    0.0000022077    -0.0000039098    -0.0000033138
   -0.0000057509    -0.0000018272     0.0000044186
    0.0000053056     0.0000075829     0.0000028669
    0.0000031298     0.0000017619    -0.0000019816
    0.0000091575    -0.0000028619    -0.0000050069
---------------------------------------------------
Net gradient:  8.219469e-10 -5.780652e-10  3.618407e-10
Net torque:    1.604838e-06 -1.634220e-05 -1.665099e-03

Total Dipole Moment: {1.583324, -0.091799, 0.000268} (|D| = 1.585983) a.u.


*** Displacement 42 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870     -0.003901
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0022489620    -680.1529027710   102.0001490185   -74.4589999284    -680.1529027710     0.40  
   2     0.0001381938      -0.0000198941   102.0001876119   -74.4589512289    -680.1529226651     0.36  
   3     0.0001224332      -0.0000001260   102.0001876442   -74.4590849144    -680.1529227911     0.42  
   4     0.0000900592      -0.0000001568   102.0001876305   -74.4589169140    -680.1529229479     0.42  
   5     0.0000092350      -0.0000001008   102.0001876351   -74.4589929465    -680.1529230488     0.42  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529230488 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000197} ANGS
DIPOLE MOMENT: {4.024685, -0.233685, -0.000072} (|D| = 4.031463) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000328595     0.0000021062    -0.0000940239
    0.0000040455     0.0000202823     0.0000081745
   -0.0000142193     0.0000317493    -0.0000331461
    0.0000123856    -0.0000299870     0.0002891316
    0.0000318378     0.0000207232    -0.0000420260
   -0.0000263908    -0.0000206388    -0.0000777605
   -0.0000037352    -0.0000083655    -0.0005588134
    0.0000121404    -0.0000331545     0.0003553933
    0.0000043815     0.0000045210     0.0003040840
   -0.0000492347    -0.0000039894    -0.0000085640
   -0.0000163312     0.0000067939    -0.0000997288
   -0.0000222710     0.0000226835    -0.0000135413
    0.0000128278    -0.0000303489     0.0000048961
    0.0000232445     0.0000171884    -0.0000195214
   -0.0000014121    -0.0000074105    -0.0000139963
   -0.0000054645     0.0000044727     0.0000010664
   -0.0000090479    -0.0000003266    -0.0000010156
   -0.0000015754     0.0000081729     0.0000024854
    0.0000023479    -0.0000028122    -0.0000011017
   -0.0000028550    -0.0000052002    -0.0000045901
   -0.0000005827    -0.0000020656     0.0000021166
    0.0000048073     0.0000067217     0.0000006139
    0.0000071046    -0.0000082203     0.0000012479
    0.0000051409     0.0000071044    -0.0000013803
---------------------------------------------------
Net gradient:  3.386712e-09 -3.391861e-10  1.033767e-10
Net torque:   -3.015561e-06 -5.880714e-06 -1.677114e-03

Total Dipole Moment: {1.583421, -0.091938, -0.000028} (|D| = 1.586088) a.u.


*** Displacement 43 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.860576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0024141097    -680.1531866009   102.0008613521   -74.4593809160    -680.1531866009     0.41  
   2     0.0005195400      +0.0002742597   102.0001904194   -74.4590163644    -680.1529123412     0.37  
   3     0.0009474897      +0.0000038581   102.0001904730   -74.4594272051    -680.1529084831     0.36  
   4     0.0000800051      -0.0000060441   102.0001903760   -74.4591965098    -680.1529145271     0.40  
   5     0.0000734275      -0.0000000353   102.0001903984   -74.4592650139    -680.1529145624     0.41  
   6     0.0000151155      -0.0000000203   102.0001903851   -74.4591857982    -680.1529145827     0.42  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529145827 a.u.
HOMO-LUMO GAP: 4.990 eV
CENTER OF MASS: {-0.031357, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.039407, -0.227017, 0.000094} (|D| = 4.045781) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0000133225     0.0000540807    -0.0000034247
    0.0000290192    -0.0000100912     0.0000000582
   -0.0015231600    -0.0003332914    -0.0000060724
   -0.0001640219    -0.0001466643     0.0000036885
   -0.0000448603    -0.0000977805    -0.0000061583
   -0.0009767829     0.0003061979     0.0000105516
   -0.0007039786    -0.0003138382     0.0000163692
    0.0041912860     0.0003565222    -0.0000086231
    0.0002286170     0.0000530555     0.0000026528
   -0.0003385451     0.0002153889     0.0000059469
   -0.0006133182    -0.0000387727    -0.0000142337
   -0.0000809104    -0.0000639657     0.0000010782
   -0.0000265117    -0.0000139944    -0.0000005841
    0.0000167386     0.0000087583     0.0000019254
   -0.0000086513    -0.0000299283     0.0000007479
    0.0000027270     0.0000233742     0.0000049822
   -0.0000044155     0.0000099091     0.0000003077
    0.0000025655     0.0000237529    -0.0000053549
   -0.0000007570    -0.0000108258     0.0000018788
    0.0000040287     0.0000018411    -0.0000069162
    0.0000016851     0.0000032682     0.0000038752
    0.0000104931     0.0000033940     0.0000016638
    0.0000052096    -0.0000027996    -0.0000010714
    0.0000068642     0.0000024089    -0.0000032882
---------------------------------------------------
Net gradient: -1.498185e-09 -2.523095e-10 -5.089480e-10
Net torque:   -2.463045e-07 -1.123325e-05 -1.658769e-03

Total Dipole Moment: {1.589213, -0.089315, 0.000037} (|D| = 1.591720) a.u.


*** Displacement 44 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.850576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0048867327    -680.1523884487   101.9987877757   -74.4584005568    -680.1523884487     0.41  
   2     0.0010562975      -0.0005171625   102.0001844222   -74.4591728490    -680.1529056112     0.37  
   3     0.0018688332      +0.0000144222   102.0001843521   -74.4583661803    -680.1528911891     0.37  
   4     0.0001568876      -0.0000233372   102.0001845450   -74.4587849846    -680.1529145263     0.37  
   5     0.0001342312      -0.0000000802   102.0001844761   -74.4586702984    -680.1529146066     0.40  
   6     0.0000295387      -0.0000002679   102.0001845298   -74.4588216046    -680.1529148744     0.42  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529148744 a.u.
HOMO-LUMO GAP: 4.992 eV
CENTER OF MASS: {-0.031684, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.009521, -0.239687, 0.000168} (|D| = 4.016679) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000829404    -0.0000328783    -0.0000033457
   -0.0000179979     0.0000512353     0.0000000209
    0.0015271766     0.0004073856    -0.0000062633
    0.0001982087     0.0000709600     0.0000036709
    0.0001051256     0.0001402781    -0.0000061154
    0.0009253361    -0.0003241611     0.0000101275
    0.0006963333     0.0003025331     0.0000153407
   -0.0041853776    -0.0004457647    -0.0000074574
   -0.0002269715    -0.0000659065     0.0000028929
    0.0002386275    -0.0002230377     0.0000060297
    0.0005672045     0.0000514428    -0.0000141087
    0.0000370113     0.0001074678     0.0000006460
    0.0000522058    -0.0000498742    -0.0000015345
    0.0000308111     0.0000236965     0.0000016449
   -0.0000003281     0.0000175718     0.0000007486
   -0.0000099844    -0.0000105853    -0.0000061101
   -0.0000138243    -0.0000102671     0.0000003493
   -0.0000099833    -0.0000103606     0.0000061514
    0.0000041680     0.0000065369     0.0000019606
   -0.0000048767    -0.0000092881    -0.0000031877
   -0.0000073960    -0.0000074611     0.0000009397
   -0.0000002888     0.0000121445     0.0000017106
    0.0000050554    -0.0000034710    -0.0000000351
    0.0000068236     0.0000018029    -0.0000040760
---------------------------------------------------
Net gradient: -8.451907e-10 -3.960285e-10 -8.790229e-11
Net torque:   -6.286260e-07 -1.129466e-05 -1.685184e-03

Total Dipole Moment: {1.577455, -0.094300, 0.000066} (|D| = 1.580271) a.u.


*** Displacement 45 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.909618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0030605013    -680.1531346664   102.0013079390   -74.4594437846    -680.1531346664     0.40  
   2     0.0008275916      +0.0002225760   102.0001907326   -74.4590559058    -680.1529120905     0.37  
   3     0.0015180407      +0.0000073938   102.0001907478   -74.4591829788    -680.1529046967     0.37  
   4     0.0002477975      -0.0000118238   102.0001907200   -74.4592215589    -680.1529165204     0.37  
   5     0.0000910814      -0.0000000317   102.0001907502   -74.4592845306    -680.1529165522     0.40  
   6     0.0000290582      +0.0000001630   102.0001907601   -74.4591699491    -680.1529163892     0.42  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529163892 a.u.
HOMO-LUMO GAP: 4.998 eV
CENTER OF MASS: {-0.031520, 0.021451, 0.000361} ANGS
DIPOLE MOMENT: {4.023541, -0.229041, 0.000166} (|D| = 4.030055) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000410449     0.0000744822    -0.0000033630
    0.0000254946    -0.0000267714     0.0000000126
   -0.0003079233    -0.0007776228    -0.0000061609
   -0.0002836701    -0.0001913775     0.0000037338
   -0.0000206382    -0.0000528557    -0.0000060926
    0.0004307594    -0.0009532225     0.0000100911
   -0.0004111887    -0.0016085253     0.0000152975
    0.0004374298     0.0035462147    -0.0000076208
    0.0001020467    -0.0002472612     0.0000028584
    0.0000855626     0.0002009546     0.0000060130
    0.0001028442     0.0001297580    -0.0000139932
   -0.0002211523    -0.0000214378     0.0000006626
    0.0000394534    -0.0000335567    -0.0000015469
    0.0000253462     0.0000104772     0.0000016687
   -0.0000127337    -0.0000156150     0.0000007635
   -0.0000067578     0.0000094599    -0.0000046570
   -0.0000133135    -0.0000341465     0.0000003431
   -0.0000067641     0.0000097049     0.0000046830
    0.0000047504    -0.0000040774     0.0000019531
   -0.0000109447    -0.0000122082    -0.0000010219
   -0.0000134791    -0.0000103826    -0.0000012088
    0.0000055928     0.0000054097     0.0000016903
    0.0000032358    -0.0000013235    -0.0000007130
    0.0000050040     0.0000039242    -0.0000033927
---------------------------------------------------
Net gradient: -7.784788e-10  1.312020e-09 -1.945956e-11
Net torque:   -6.393831e-07 -1.129723e-05 -1.657672e-03

Total Dipole Moment: {1.582971, -0.090111, 0.000065} (|D| = 1.585533) a.u.


*** Displacement 46 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.919618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65994 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0049810301    -680.1530326293   101.9993034135   -74.4586947646    -680.1530326293     0.39  
   2     0.0013758348      +0.0001291581   102.0001845494   -74.4586909295    -680.1529034712     0.37  
   3     0.0022060596      +0.0000213598   102.0001845801   -74.4592514557    -680.1528821113     0.37  
   4     0.0004091294      -0.0000328993   102.0001844518   -74.4587485621    -680.1529150107     0.37  
   5     0.0001137485      -0.0000006427   102.0001844332   -74.4587134930    -680.1529156533     0.42  
   6     0.0000374184      -0.0000000914   102.0001844542   -74.4588280636    -680.1529157447     0.42  
   7     0.0000113145      +0.0000000079   102.0001844470   -74.4587776150    -680.1529157368     0.42  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529157368 a.u.
HOMO-LUMO GAP: 4.984 eV
CENTER OF MASS: {-0.031520, 0.021124, 0.000361} ANGS
DIPOLE MOMENT: {4.025768, -0.237389, 0.000166} (|D| = 4.032761) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000320306    -0.0000507722    -0.0000033346
   -0.0000201727     0.0000643832     0.0000000184
    0.0002696004     0.0008465975    -0.0000061604
    0.0003190836     0.0001305279     0.0000035381
    0.0000920930     0.0000951207    -0.0000061037
   -0.0004944100     0.0009249160     0.0000104947
    0.0003865220     0.0015750471     0.0000154294
   -0.0003852985    -0.0035956185    -0.0000081650
   -0.0001225195     0.0002100146     0.0000028815
   -0.0001632048    -0.0001935103     0.0000060350
   -0.0001405219    -0.0001201056    -0.0000139398
    0.0001784060     0.0000636602     0.0000005855
   -0.0000119617    -0.0000295389    -0.0000013811
    0.0000248387     0.0000196286     0.0000016509
    0.0000084822     0.0000023797     0.0000007443
   -0.0000006519     0.0000035341     0.0000040593
   -0.0000048939     0.0000334086     0.0000003508
   -0.0000006372     0.0000037522    -0.0000039850
   -0.0000007666    -0.0000010943     0.0000019347
    0.0000094997     0.0000040928    -0.0000092813
    0.0000070059     0.0000059498     0.0000070287
    0.0000017356     0.0000094331     0.0000017016
    0.0000069926    -0.0000035316    -0.0000022493
    0.0000087494     0.0000017257    -0.0000018528
---------------------------------------------------
Net gradient:  1.172506e-09  4.045662e-10 -2.968972e-10
Net torque:   -6.365630e-07 -1.128364e-05 -1.694332e-03

Total Dipole Moment: {1.583847, -0.093395, 0.000065} (|D| = 1.586598) a.u.


*** Displacement 47 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.005819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65994 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0024844154    -680.1528629301   102.0006177975   -74.4590080802    -680.1528629301     0.41  
   2     0.0007059429      -0.0000572024   102.0001875654   -74.4590757311    -680.1529201325     0.37  
   3     0.0011826424      +0.0000057197   102.0001874998   -74.4586443979    -680.1529144128     0.37  
   4     0.0001806557      -0.0000086327   102.0001875983   -74.4590258160    -680.1529230455     0.37  
   5     0.0000499570      -0.0000002191   102.0001875998   -74.4590045052    -680.1529232646     0.42  
   6     0.0000110264      +0.0000001409   102.0001875780   -74.4589709865    -680.1529231237     0.42  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529231237 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000525} ANGS
DIPOLE MOMENT: {4.024815, -0.233576, 0.002179} (|D| = 4.031587) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000328338     0.0000003187     0.0000222503
    0.0000062897     0.0000198654     0.0000260732
   -0.0000131345     0.0000322931    -0.0002499159
    0.0000165460    -0.0000283857     0.0000479064
    0.0000361566     0.0000211975    -0.0000072516
   -0.0000264866    -0.0000222410    -0.0003367280
   -0.0000085022    -0.0000070877    -0.0003473466
    0.0000124207    -0.0000324016     0.0007997752
    0.0000014033     0.0000029576    -0.0000137440
   -0.0000533882    -0.0000013589    -0.0000014059
   -0.0000165314     0.0000057984     0.0000199047
   -0.0000215015     0.0000204931     0.0000062790
    0.0000133732    -0.0000291301     0.0000063248
    0.0000230259     0.0000169789    -0.0000008755
   -0.0000010698    -0.0000074072     0.0000296762
   -0.0000078300     0.0000040260    -0.0000001754
   -0.0000097052     0.0000001132    -0.0000000561
    0.0000005935     0.0000093029     0.0000010226
    0.0000024216    -0.0000030959     0.0000044840
   -0.0000009440    -0.0000053174    -0.0000049092
   -0.0000028484    -0.0000027173     0.0000017658
    0.0000044472     0.0000066733     0.0000016161
    0.0000061385    -0.0000036734    -0.0000012955
    0.0000062914     0.0000027952    -0.0000033744
---------------------------------------------------
Net gradient: -4.115795e-10 -2.742801e-09  2.387037e-10
Net torque:   -1.145735e-08 -6.598240e-06 -1.678739e-03

Total Dipole Moment: {1.583472, -0.091895, 0.000857} (|D| = 1.586136) a.u.


*** Displacement 48 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618     -0.004181
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65994 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0022561121    -680.1528890617   102.0001197776   -74.4589449797    -680.1528890617     0.41  
   2     0.0001037782      -0.0000335067   102.0001875781   -74.4590160708    -680.1529225685     0.37  
   3     0.0000647545      -0.0000002126   102.0001876104   -74.4589748550    -680.1529227811     0.42  
   4     0.0000836949      +0.0000000764   102.0001875925   -74.4589592335    -680.1529227046     0.42  
   5     0.0000134555      -0.0000002292   102.0001876663   -74.4590095431    -680.1529229339     0.42  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529229339 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000197} ANGS
DIPOLE MOMENT: {4.024382, -0.233275, -0.001765} (|D| = 4.031137) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000357868     0.0000141075    -0.0000290191
    0.0000038850     0.0000201177    -0.0000261728
   -0.0000153313     0.0000299317     0.0002375268
    0.0000200196    -0.0000405902    -0.0000404703
    0.0000274598     0.0000226413    -0.0000050816
   -0.0000169066    -0.0000136272     0.0003572811
   -0.0000016009    -0.0000018202     0.0003778653
    0.0000143693    -0.0000388605    -0.0008153464
   -0.0000010536    -0.0000080065     0.0000197427
   -0.0000507529    -0.0000027201     0.0000136961
   -0.0000244513     0.0000068875    -0.0000478282
   -0.0000219315     0.0000215678    -0.0000070789
    0.0000124603    -0.0000327797    -0.0000093621
    0.0000243474     0.0000154987     0.0000027764
   -0.0000056731    -0.0000056492    -0.0000281679
    0.0000003070     0.0000094907    -0.0000000729
   -0.0000091924     0.0000000247     0.0000008475
   -0.0000073873     0.0000039481     0.0000011360
    0.0000015291    -0.0000018655    -0.0000005816
   -0.0000000500    -0.0000031282    -0.0000045051
   -0.0000031772    -0.0000019915     0.0000032587
    0.0000053497     0.0000079272     0.0000018880
    0.0000040013    -0.0000026850     0.0000004753
    0.0000079922     0.0000015794    -0.0000028069
---------------------------------------------------
Net gradient: -6.515121e-10 -1.507404e-09 -7.225995e-11
Net torque:   -1.214155e-06 -1.726051e-05 -1.668794e-03

Total Dipole Moment: {1.583301, -0.091777, -0.000694} (|D| = 1.585959) a.u.


*** Displacement 49 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.105631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0028020805    -680.1537609917   102.0017905607   -74.4597073372    -680.1537609917     0.41  
   2     0.0008901105      +0.0008471589   102.0001804575   -74.4585224575    -680.1529138328     0.37  
   3     0.0018092382      +0.0000090349   102.0001807593   -74.4596880343    -680.1529047979     0.37  
   4     0.0001882826      -0.0000126201   102.0001805544   -74.4590269527    -680.1529174181     0.37  
   5     0.0000542104      -0.0000001619   102.0001805513   -74.4591557865    -680.1529175799     0.42  
   6     0.0000289155      +0.0000000296   102.0001805540   -74.4590216534    -680.1529175503     0.42  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529175503 a.u.
HOMO-LUMO GAP: 4.987 eV
CENTER OF MASS: {-0.031357, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.043693, -0.234303, 0.000165} (|D| = 4.050476) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0005351317    -0.0004871892    -0.0000031925
    0.0000357978     0.0001023022     0.0000000298
   -0.0002165274     0.0001169618    -0.0000063636
   -0.0001542736     0.0001342688     0.0000036755
   -0.0009648445     0.0001183392    -0.0000060740
    0.0000017912    -0.0000540020     0.0000094907
   -0.0008991612     0.0003993636     0.0000148580
    0.0002479085     0.0000778649    -0.0000059178
    0.0026836350     0.0000009394     0.0000025698
   -0.0000003943    -0.0003834365     0.0000058359
   -0.0000275187    -0.0000646383    -0.0000140702
   -0.0000337339     0.0000294014     0.0000004870
    0.0000189736    -0.0000237647    -0.0000014957
   -0.0001624788     0.0000607869     0.0000017654
   -0.0000025848    -0.0000027632     0.0000007088
   -0.0000015341     0.0000095739     0.0000005108
   -0.0000084602    -0.0000087052     0.0000003521
   -0.0000014918     0.0000098147    -0.0000004150
    0.0000027829    -0.0000054587     0.0000019464
   -0.0000047492    -0.0000073607     0.0000003138
   -0.0000072341    -0.0000054418    -0.0000025239
    0.0000042348    -0.0000043641     0.0000016737
    0.0000116064    -0.0000088501    -0.0000080864
    0.0000133869    -0.0000036405     0.0000039208
---------------------------------------------------
Net gradient: -1.342894e-09  1.643017e-09 -5.420630e-10
Net torque:   -8.881089e-07 -1.039658e-05 -1.679085e-03

Total Dipole Moment: {1.590899, -0.092181, 0.000065} (|D| = 1.593568) a.u.


*** Displacement 50 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.115631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65993 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0055877425    -680.1512308295   101.9969082143   -74.4576096496    -680.1512308295     0.40  
   2     0.0017406795      -0.0016733062   102.0001947728   -74.4599631988    -680.1529041357     0.36  
   3     0.0034364927      +0.0000319245   102.0001943390   -74.4577515791    -680.1528722112     0.36  
   4     0.0003818935      -0.0000451231   102.0001946875   -74.4589874646    -680.1529173343     0.36  
   5     0.0001035133      -0.0000011579   102.0001946904   -74.4587209386    -680.1529184922     0.41  
   6     0.0000538981      -0.0000000194   102.0001947103   -74.4589826684    -680.1529185116     0.41  
   7     0.0000167441      -0.0000001614   102.0001946812   -74.4589613431    -680.1529186730     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529186730 a.u.
HOMO-LUMO GAP: 4.995 eV
CENTER OF MASS: {-0.031684, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.004884, -0.232874, 0.000168} (|D| = 4.011649) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0006073634     0.0005028595    -0.0000035070
   -0.0000379056    -0.0000645576     0.0000000138
    0.0001738123    -0.0000455892    -0.0000061660
    0.0001895595    -0.0002001864     0.0000036224
    0.0010315923    -0.0000840759    -0.0000061029
   -0.0000527881     0.0000184038     0.0000103230
    0.0008884810    -0.0004045598     0.0000153948
   -0.0002279604    -0.0001538459    -0.0000078936
   -0.0027046300    -0.0000203347     0.0000030181
   -0.0000539013     0.0003884145     0.0000060177
   -0.0000091656     0.0000826640    -0.0000139559
   -0.0000083251     0.0000175846     0.0000006234
    0.0000060298    -0.0000388035    -0.0000014419
    0.0002166399    -0.0000287773     0.0000015946
   -0.0000035657    -0.0000109715     0.0000007419
   -0.0000061961     0.0000025361    -0.0000009870
   -0.0000103462     0.0000063852     0.0000003455
   -0.0000061976     0.0000027539     0.0000010392
    0.0000006946     0.0000005931     0.0000019374
    0.0000039155    -0.0000015719    -0.0000088154
    0.0000014000     0.0000002405     0.0000065648
    0.0000042059     0.0000186946     0.0000017222
   -0.0000022100     0.0000034158     0.0000065776
   -0.0000005028     0.0000087281    -0.0000106673
---------------------------------------------------
Net gradient: -2.571039e-10 -3.449288e-11 -4.431593e-10
Net torque:   -6.755752e-07 -1.121287e-05 -1.669740e-03

Total Dipole Moment: {1.575630, -0.091619, 0.000066} (|D| = 1.578292) a.u.


*** Displacement 51 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.671207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0044306229    -680.1547821734   102.0043049995   -74.4610024428    -680.1547821734     0.40  
   2     0.0025289893      +0.0018967928   102.0001878669   -74.4575757791    -680.1528853807     0.36  
   3     0.0038183143      +0.0000341726   102.0001885103   -74.4612359580    -680.1528512081     0.36  
   4     0.0003522283      -0.0000611171   102.0001880336   -74.4594097320    -680.1529123252     0.36  
   5     0.0001749244      -0.0000006291   102.0001881397   -74.4595703976    -680.1529129543     0.41  
   6     0.0000582812      -0.0000002488   102.0001881248   -74.4593153609    -680.1529132030     0.41  
   7     0.0000124685      -0.0000000678   102.0001881028   -74.4593143980    -680.1529132708     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529132708 a.u.
HOMO-LUMO GAP: 4.996 eV
CENTER OF MASS: {-0.031520, 0.021451, 0.000361} ANGS
DIPOLE MOMENT: {4.026462, -0.212528, 0.000164} (|D| = 4.032067) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0004397776    -0.0027709916    -0.0000028030
    0.0000258181    -0.0000097769     0.0000000266
    0.0000792804     0.0000331555    -0.0000061618
    0.0000233433     0.0000237825     0.0000036428
   -0.0000281181    -0.0006439505    -0.0000060446
   -0.0000611187    -0.0000526570     0.0000102964
    0.0004465618    -0.0010227466     0.0000154452
    0.0000810141    -0.0002633254    -0.0000078997
    0.0000239677     0.0045800055     0.0000021629
   -0.0002603284     0.0000345652     0.0000060325
   -0.0000607537     0.0000434722    -0.0000139527
   -0.0000264846     0.0000032409     0.0000006231
    0.0000288860    -0.0000018955    -0.0000015703
    0.0001338763     0.0001101426     0.0000017042
   -0.0000035516    -0.0000026858     0.0000007564
   -0.0000035597     0.0000104757     0.0000002914
   -0.0000082529     0.0000031503     0.0000003459
   -0.0000035583     0.0000107029    -0.0000002419
    0.0000011951    -0.0000128236     0.0000019659
   -0.0000148817    -0.0000055766     0.0000056257
   -0.0000173110    -0.0000036724    -0.0000077565
    0.0000373408    -0.0000163264     0.0000016410
    0.0000223218    -0.0000258146     0.0000016586
    0.0000240911    -0.0000204500    -0.0000057878
---------------------------------------------------
Net gradient:  1.454820e-10  4.956641e-10  4.832291e-10
Net torque:   -6.179423e-07 -1.134410e-05 -1.644810e-03

Total Dipole Moment: {1.584120, -0.083614, 0.000064} (|D| = 1.586325) a.u.


*** Displacement 52 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.661207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65994 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0062623097    -680.1508935898   101.9952119816   -74.4566388771    -680.1508935898     0.40  
   2     0.0033429852      -0.0019662010   102.0001875209   -74.4611877923    -680.1528597908     0.36  
   3     0.0053046267      +0.0000762954   102.0001865368   -74.4554897428    -680.1527834954     0.36  
   4     0.0004967775      -0.0001281082   102.0001873130   -74.4585335893    -680.1529116036     0.36  
   5     0.0002763737      -0.0000020841   102.0001872610   -74.4583897696    -680.1529136877     0.41  
   6     0.0000796027      -0.0000001599   102.0001872270   -74.4586752959    -680.1529138475     0.40  
   7     0.0000158420      -0.0000001058   102.0001872491   -74.4586749808    -680.1529139533     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529139533 a.u.
HOMO-LUMO GAP: 4.987 eV
CENTER OF MASS: {-0.031520, 0.021124, 0.000361} ANGS
DIPOLE MOMENT: {4.022525, -0.253949, 0.000170} (|D| = 4.030533) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0004952829     0.0027411743    -0.0000038700
   -0.0000174872     0.0000501039     0.0000000237
   -0.0001089646     0.0000330505    -0.0000061659
    0.0000118294    -0.0000956526     0.0000036304
    0.0000887143     0.0006866516    -0.0000061482
    0.0000177076     0.0000224887     0.0000102804
   -0.0004690230     0.0010280785     0.0000152675
   -0.0000560254     0.0001903368    -0.0000078807
   -0.0000004059    -0.0045605419     0.0000035638
    0.0001686273    -0.0000384335     0.0000060143
    0.0000188242    -0.0000317361    -0.0000139883
   -0.0000176973     0.0000403996     0.0000006257
   -0.0000024862    -0.0000603957    -0.0000014003
   -0.0000852943    -0.0000770901     0.0000016048
   -0.0000041701    -0.0000096555     0.0000007524
   -0.0000037509     0.0000024316    -0.0000011248
   -0.0000099249    -0.0000039601     0.0000003447
   -0.0000037515     0.0000026515     0.0000011853
    0.0000027723     0.0000079758     0.0000019332
    0.0000138184    -0.0000025019    -0.0000152789
    0.0000112607    -0.0000006771     0.0000129756
   -0.0000277157     0.0000309696     0.0000017583
   -0.0000119338     0.0000195833    -0.0000029543
   -0.0000102068     0.0000247475    -0.0000011488
---------------------------------------------------
Net gradient: -3.618658e-10 -1.223941e-09 -4.002337e-11
Net torque:   -6.455219e-07 -1.122101e-05 -1.699716e-03

Total Dipole Moment: {1.582571, -0.099910, 0.000067} (|D| = 1.585722) a.u.


*** Displacement 53 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.005767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65993 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0031356702    -680.1539190182   102.0026565024   -74.4599974541    -680.1539190182     0.40  
   2     0.0016641584      +0.0010097793   102.0001874069   -74.4577292417    -680.1529092389     0.36  
   3     0.0027666066      +0.0000222192   102.0001879289   -74.4606429616    -680.1528870197     0.36  
   4     0.0002435136      -0.0000350520   102.0001875086   -74.4590565099    -680.1529220717     0.36  
   5     0.0001416821      -0.0000003669   102.0001875751   -74.4591191352    -680.1529224387     0.41  
   6     0.0000408005      -0.0000001130   102.0001875545   -74.4589723318    -680.1529225516     0.41  
   7     0.0000079102      -0.0000000910   102.0001875377   -74.4589752551    -680.1529226426     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529226426 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000525} ANGS
DIPOLE MOMENT: {4.024796, -0.233416, 0.003728} (|D| = 4.031560) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000353756     0.0000093475    -0.0003542675
    0.0000053605     0.0000197324     0.0000269879
   -0.0000134800     0.0000300684    -0.0000059005
    0.0000154210    -0.0000304659    -0.0000317003
    0.0000340181     0.0000232559    -0.0002951851
   -0.0000234813    -0.0000193414     0.0000462983
   -0.0000052999    -0.0000052753    -0.0002852685
    0.0000138412    -0.0000338098    -0.0000244559
   -0.0000027737    -0.0000062771     0.0009484074
   -0.0000532206    -0.0000004156    -0.0000386523
   -0.0000173777     0.0000026943    -0.0000027403
   -0.0000228893     0.0000197286    -0.0000020642
    0.0000154979    -0.0000303586    -0.0000014706
    0.0000226146     0.0000154189     0.0000084127
   -0.0000029208    -0.0000063789     0.0000114889
   -0.0000032041     0.0000060668    -0.0000006954
   -0.0000085975     0.0000002447     0.0000008207
   -0.0000038235     0.0000079741     0.0000003399
    0.0000015064    -0.0000026241     0.0000009915
    0.0000000933    -0.0000027730    -0.0000060120
   -0.0000046815    -0.0000037842     0.0000026013
    0.0000048735     0.0000075975     0.0000114065
    0.0000177462    -0.0000061831    -0.0000039515
   -0.0000045963     0.0000055599    -0.0000053908
---------------------------------------------------
Net gradient:  2.077334e-09  1.974071e-09  2.254031e-10
Net torque:   -1.295161e-05 -1.266490e-05 -1.675892e-03

Total Dipole Moment: {1.583464, -0.091832, 0.001467} (|D| = 1.586126) a.u.


*** Displacement 54 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207     -0.004233
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0024988162    -680.1528932301   102.0001349754   -74.4589530420    -680.1528932301     0.40  
   2     0.0000953713      -0.0000294571   102.0001876186   -74.4590066065    -680.1529226872     0.36  
   3     0.0000594188      -0.0000000963   102.0001876108   -74.4589835465    -680.1529227835     0.41  
   4     0.0000898625      -0.0000001345   102.0001876174   -74.4589585196    -680.1529229180     0.40  
   5     0.0000078587      +0.0000001773   102.0001876459   -74.4590015668    -680.1529227407     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529227407 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000197} ANGS
DIPOLE MOMENT: {4.024560, -0.233424, -0.003100} (|D| = 4.031325) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000348566     0.0000086405     0.0003477612
    0.0000067166     0.0000204435    -0.0000272000
   -0.0000139030     0.0000315424    -0.0000068869
    0.0000198674    -0.0000367982     0.0000380550
    0.0000309546     0.0000215021     0.0002829726
   -0.0000204506    -0.0000153716    -0.0000263324
   -0.0000046050    -0.0000044913     0.0003166158
    0.0000134882    -0.0000383272     0.0000089557
   -0.0000009585    -0.0000020737    -0.0009427695
   -0.0000538561    -0.0000024938     0.0000514136
   -0.0000219179     0.0000064702    -0.0000243021
   -0.0000222586     0.0000215723     0.0000005309
    0.0000127704    -0.0000315437    -0.0000037772
    0.0000241133     0.0000159503    -0.0000088594
   -0.0000040882    -0.0000061568    -0.0000099274
   -0.0000042259     0.0000076500     0.0000006370
   -0.0000091746    -0.0000000302     0.0000000639
   -0.0000026502     0.0000053501     0.0000022588
    0.0000019051    -0.0000023452     0.0000030505
   -0.0000014652    -0.0000058367    -0.0000033182
   -0.0000021672    -0.0000001399     0.0000043417
    0.0000048483     0.0000073598    -0.0000077361
   -0.0000076969    -0.0000001148     0.0000035520
    0.0000198976    -0.0000007614     0.0000009002
---------------------------------------------------
Net gradient:  4.630454e-10 -3.374529e-09 -2.227679e-10
Net torque:    1.346555e-05 -1.019468e-05 -1.671985e-03

Total Dipole Moment: {1.583372, -0.091835, -0.001220} (|D| = 1.586033) a.u.


*** Displacement 55 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.505832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0039524291    -680.1516275187   101.9976983964   -74.4576199136    -680.1516275187     0.40  
   2     0.0019021519      -0.0012728946   102.0001864942   -74.4597253238    -680.1529004133     0.36  
   3     0.0029116777      +0.0000173962   102.0001865021   -74.4573891927    -680.1528830172     0.36  
   4     0.0002848474      -0.0000302090   102.0001865868   -74.4585627824    -680.1529132262     0.36  
   5     0.0001095391      -0.0000003887   102.0001865543   -74.4584955607    -680.1529136148     0.40  
   6     0.0000496108      -0.0000003305   102.0001865946   -74.4586576384    -680.1529139453     0.40  
   7     0.0000061690      +0.0000001257   102.0001865814   -74.4586380222    -680.1529138197     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529138197 a.u.
HOMO-LUMO GAP: 4.990 eV
CENTER OF MASS: {-0.031357, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.047598, -0.231779, 0.000144} (|D| = 4.054228) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000030813     0.0000397626    -0.0000040634
   -0.0027466390    -0.0004860208     0.0000001599
   -0.0009041631     0.0003047340    -0.0000060979
    0.0000533183    -0.0000322032     0.0000036826
   -0.0006506113    -0.0001165130    -0.0000062654
   -0.0000037346    -0.0000418691     0.0000102935
   -0.0000364026     0.0000377202     0.0000152645
   -0.0002817123     0.0000829034    -0.0000079221
    0.0000154524    -0.0002185553     0.0000040641
    0.0044801500     0.0002858824     0.0000057173
   -0.0000257101     0.0000159318    -0.0000140421
    0.0000759361     0.0000654861     0.0000007998
    0.0000073819    -0.0000425893    -0.0000013307
    0.0000948967     0.0001258137     0.0000017529
   -0.0000034719    -0.0000063180     0.0000007400
   -0.0000164923    -0.0000220629    -0.0000016475
   -0.0000168086    -0.0000407237     0.0000003424
   -0.0000165652    -0.0000217846     0.0000015375
    0.0000042321    -0.0000017043     0.0000019404
   -0.0000002155    -0.0000019793    -0.0000061230
   -0.0000026720    -0.0000001801     0.0000037637
   -0.0000254381     0.0000263085     0.0000016820
   -0.0000027442     0.0000213641     0.0000135756
   -0.0000010663     0.0000265975    -0.0000178246
---------------------------------------------------
Net gradient:  1.696118e-09  6.059546e-10 -6.347547e-10
Net torque:   -1.469660e-06 -1.143223e-05 -1.676789e-03

Total Dipole Moment: {1.592435, -0.091188, 0.000057} (|D| = 1.595044) a.u.


*** Displacement 56 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.515832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0079486752    -680.1555038118   102.0051161051   -74.4613957003    -680.1555038118     0.40  
   2     0.0038088630      +0.0026447138   102.0001885904   -74.4571480840    -680.1528590979     0.36  
   3     0.0054853557      +0.0000573473   102.0001885589   -74.4617079436    -680.1528017507     0.36  
   4     0.0005418534      -0.0001090899   102.0001883931   -74.4594985820    -680.1529108406     0.36  
   5     0.0002208480      -0.0000020147   102.0001885226   -74.4596223018    -680.1529128554     0.40  
   6     0.0000933142      -0.0000002937   102.0001884547   -74.4593061342    -680.1529131490     0.40  
   7     0.0000112757      -0.0000000401   102.0001885105   -74.4593431161    -680.1529131892     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529131892 a.u.
HOMO-LUMO GAP: 4.992 eV
CENTER OF MASS: {-0.031684, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.001487, -0.235095, 0.000168} (|D| = 4.008388) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000676491    -0.0000192336    -0.0000033504
    0.0028125074     0.0005398551    -0.0000001167
    0.0008686534    -0.0002307185    -0.0000062091
   -0.0000171748    -0.0000341396     0.0000036573
    0.0007126372     0.0001578908    -0.0000061148
   -0.0000437965     0.0000063432     0.0000102926
    0.0000275046    -0.0000471023     0.0000153616
    0.0003022516    -0.0001554763    -0.0000079202
   -0.0000207697     0.0002039632     0.0000028466
   -0.0046235706    -0.0003107411     0.0000062502
   -0.0000110023    -0.0000036355    -0.0000139611
   -0.0001194985    -0.0000234986     0.0000006273
    0.0000205433    -0.0000184776    -0.0000014940
   -0.0000460097    -0.0000924806     0.0000017250
   -0.0000035078    -0.0000066229     0.0000007527
    0.0000092158     0.0000351997     0.0000006652
   -0.0000017631     0.0000404896     0.0000003397
    0.0000092259     0.0000354120    -0.0000005984
   -0.0000008278    -0.0000033767     0.0000019465
   -0.0000012606    -0.0000066742    -0.0000036432
   -0.0000037735    -0.0000048324     0.0000014223
    0.0000345117    -0.0000123123     0.0000016849
    0.0000132600    -0.0000275656    -0.0000153016
    0.0000149935    -0.0000222663     0.0000111373
---------------------------------------------------
Net gradient: -1.591631e-09 -4.795110e-10 -5.040083e-10
Net torque:   -6.142983e-07 -1.128294e-05 -1.668421e-03

Total Dipole Moment: {1.574294, -0.092493, 0.000066} (|D| = 1.577009) a.u.


*** Displacement 57 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.697408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65998 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0049403193    -680.1512985317   101.9970898365   -74.4576048809    -680.1512985317     0.40  
   2     0.0027431251      -0.0015988002   102.0001946070   -74.4602751064    -680.1528973319     0.36  
   3     0.0042096735      +0.0000265691   102.0001946324   -74.4573820601    -680.1528707628     0.36  
   4     0.0003511356      -0.0000460775   102.0001947372   -74.4588223175    -680.1529168403     0.36  
   5     0.0001449671      -0.0000007076   102.0001946628   -74.4587365610    -680.1529175479     0.41  
   6     0.0000557513      -0.0000001320   102.0001946969   -74.4589438770    -680.1529176799     0.40  
   7     0.0000099089      -0.0000001842   102.0001946887   -74.4589168540    -680.1529178641     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529178641 a.u.
HOMO-LUMO GAP: 4.985 eV
CENTER OF MASS: {-0.031520, 0.021451, 0.000361} ANGS
DIPOLE MOMENT: {4.023867, -0.217228, 0.000164} (|D| = 4.029727) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0001247907     0.0000442278    -0.0000033708
   -0.0005021359    -0.0005667560     0.0000000563
    0.0001252011    -0.0009408672    -0.0000062026
   -0.0000575674    -0.0000485563     0.0000036772
    0.0001002044    -0.0009963425    -0.0000060219
   -0.0000676953    -0.0000067339     0.0000102789
    0.0000713958    -0.0001444747     0.0000153432
    0.0002308303     0.0001550700    -0.0000078734
   -0.0003941494     0.0000190582     0.0000028769
    0.0002609472     0.0028868794     0.0000059769
   -0.0000079499    -0.0000236852    -0.0000139678
    0.0000779762    -0.0001566341     0.0000006124
    0.0000196527    -0.0000236305    -0.0000015077
    0.0000478268    -0.0001954701     0.0000015843
   -0.0000076415    -0.0000080311     0.0000007574
   -0.0000043788     0.0000039040     0.0000071068
   -0.0000009592    -0.0000132150     0.0000003509
   -0.0000043863     0.0000041227    -0.0000070475
    0.0000021376    -0.0000040743     0.0000019481
   -0.0000035737    -0.0000047363    -0.0000031847
   -0.0000060625    -0.0000028920     0.0000009763
    0.0000110253     0.0000057099     0.0000017396
   -0.0000086200     0.0000059058     0.0000038605
   -0.0000068691     0.0000112203    -0.0000079690
---------------------------------------------------
Net gradient: -8.290901e-10 -1.051046e-09  1.657173e-11
Net torque:   -5.750553e-07 -1.126681e-05 -1.665477e-03

Total Dipole Moment: {1.583099, -0.085464, 0.000065} (|D| = 1.585404) a.u.


*** Displacement 58 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.707408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23576 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0057804996    -680.1535806313   102.0014153468   -74.4596124960    -680.1535806313     0.40  
   2     0.0016028545      +0.0006716053   102.0001804460   -74.4585867604    -680.1529090260     0.36  
   3     0.0030926158      +0.0000167337   102.0001805876   -74.4597380926    -680.1528922923     0.36  
   4     0.0002139065      -0.0000254587   102.0001804725   -74.4590781928    -680.1529177510     0.36  
   5     0.0001392295      -0.0000000620   102.0001804892   -74.4591806899    -680.1529178130     0.40  
   6     0.0000395036      -0.0000000499   102.0001804908   -74.4590396235    -680.1529178629     0.40  
   7     0.0000128701      -0.0000000505   102.0001804910   -74.4590781759    -680.1529179135     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529179135 a.u.
HOMO-LUMO GAP: 4.997 eV
CENTER OF MASS: {-0.031520, 0.021124, 0.000361} ANGS
DIPOLE MOMENT: {4.025162, -0.249573, 0.000170} (|D| = 4.032892) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0000548998    -0.0000270193    -0.0000033291
    0.0005060054     0.0006029438    -0.0000000121
   -0.0001702510     0.0010129082    -0.0000061327
    0.0000918799    -0.0000224225     0.0000036052
   -0.0000447267     0.0010177888    -0.0000061358
    0.0000272591    -0.0000250871     0.0000102889
   -0.0000813158     0.0001387261     0.0000153783
   -0.0001998515    -0.0002269663    -0.0000078888
    0.0003888188    -0.0000345610     0.0000028464
   -0.0003319838    -0.0028693740     0.0000060595
   -0.0000352746     0.0000339678    -0.0000139637
   -0.0001228373     0.0002009263     0.0000006276
    0.0000064676    -0.0000390997    -0.0000014706
    0.0000006023     0.0002243334     0.0000016481
   -0.0000000489    -0.0000043809     0.0000007499
   -0.0000024732     0.0000089276    -0.0000086659
   -0.0000174714     0.0000128898     0.0000003558
   -0.0000024843     0.0000091669     0.0000087084
    0.0000017176    -0.0000006464     0.0000019466
    0.0000025890    -0.0000032519    -0.0000065257
    0.0000000682    -0.0000013953     0.0000042953
   -0.0000016793     0.0000094555     0.0000016698
    0.0000190525    -0.0000115285    -0.0000059819
    0.0000208372    -0.0000063042     0.0000019269
---------------------------------------------------
Net gradient: -1.714894e-10 -2.561381e-09  4.236071e-10
Net torque:   -6.844617e-07 -1.127267e-05 -1.679954e-03

Total Dipole Moment: {1.583609, -0.098189, 0.000067} (|D| = 1.586650) a.u.


*** Displacement 59 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.006062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23577 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0028742480    -680.1525837315   101.9995525500   -74.4587179493    -680.1525837315     0.40  
   2     0.0008043331      -0.0003365574   102.0001875685   -74.4592324903    -680.1529202889     0.36  
   3     0.0015631151      +0.0000045028   102.0001875147   -74.4586610875    -680.1529157861     0.36  
   4     0.0001066920      -0.0000067069   102.0001875468   -74.4589828672    -680.1529224930     0.35  
   5     0.0000761355      -0.0000001360   102.0001874952   -74.4589369756    -680.1529226290     0.40  
   6     0.0000207247      +0.0000000703   102.0001875070   -74.4590085634    -680.1529225587     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529225587 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000525} ANGS
DIPOLE MOMENT: {4.024756, -0.233931, 0.004943} (|D| = 4.031552) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000338953     0.0000021290     0.0000256376
    0.0000147449     0.0000195101    -0.0003767601
   -0.0000219749     0.0000309510    -0.0003092526
    0.0000141591    -0.0000326608    -0.0000069377
    0.0000273232     0.0000127759    -0.0003347198
   -0.0000179341    -0.0000241345     0.0000120812
   -0.0000015446    -0.0000034882     0.0000303347
    0.0000171432    -0.0000335357    -0.0000153259
    0.0000046254     0.0000065380    -0.0000418964
   -0.0000624463     0.0000051791     0.0010070290
   -0.0000218185     0.0000076979    -0.0000036832
   -0.0000233500     0.0000223272    -0.0000087053
    0.0000124300    -0.0000306089    -0.0000020209
    0.0000237770     0.0000167216     0.0000150645
   -0.0000020957    -0.0000072276     0.0000024489
   -0.0000026987    -0.0000107375    -0.0000044390
   -0.0000086514     0.0000001895     0.0000099752
   -0.0000023134     0.0000221181     0.0000003906
    0.0000023365    -0.0000026563     0.0000018912
   -0.0000001183    -0.0000041517    -0.0000045975
   -0.0000032349    -0.0000029868     0.0000019869
    0.0000045474     0.0000063826     0.0000005192
    0.0000074987    -0.0000112434     0.0000009555
    0.0000056983     0.0000109098     0.0000000240
---------------------------------------------------
Net gradient: -1.731809e-09 -1.648775e-09  1.043324e-10
Net torque:    2.201031e-06 -1.023521e-05 -1.674408e-03

Total Dipole Moment: {1.583449, -0.092035, 0.001945} (|D| = 1.586122) a.u.


*** Displacement 60 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408     -0.003938
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23577 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0036369502    -680.1528902927   102.0001342934   -74.4589855026    -680.1528902927     0.40  
   2     0.0000986780      -0.0000319016   102.0001875294   -74.4589658842    -680.1529221943     0.36  
   3     0.0001457368      -0.0000002990   102.0001875608   -74.4590566145    -680.1529224933     0.40  
   4     0.0001048966      +0.0000002345   102.0001875224   -74.4589215025    -680.1529222588     0.40  
   5     0.0000188097      -0.0000001562   102.0001875511   -74.4589973528    -680.1529224150     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529224150 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000197} ANGS
DIPOLE MOMENT: {4.024734, -0.233189, -0.004295} (|D| = 4.031486) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000350401     0.0000112996    -0.0000326514
    0.0000040281     0.0000207961     0.0003768176
   -0.0000045012     0.0000301396     0.0002966098
    0.0000226633    -0.0000368602     0.0000131335
    0.0000336323     0.0000256572     0.0003223381
   -0.0000251230    -0.0000136484     0.0000078381
   -0.0000067617    -0.0000056203     0.0000012137
    0.0000064308    -0.0000393815    -0.0000001842
   -0.0000014707    -0.0000054627     0.0000482692
   -0.0000549680    -0.0000069562    -0.0009947686
   -0.0000180921     0.0000076259    -0.0000233527
   -0.0000228714     0.0000225115     0.0000062258
    0.0000133855    -0.0000314657    -0.0000029083
    0.0000230943     0.0000159635    -0.0000154601
   -0.0000039902    -0.0000062607    -0.0000008823
   -0.0000043460     0.0000235341     0.0000037375
   -0.0000082789    -0.0000002296    -0.0000090086
   -0.0000034411    -0.0000100655     0.0000036980
    0.0000019009    -0.0000024233     0.0000021513
   -0.0000008778    -0.0000045669    -0.0000042615
   -0.0000031936    -0.0000012157     0.0000042050
    0.0000054280     0.0000079417     0.0000031441
    0.0000026475     0.0000048686    -0.0000013560
    0.0000096648    -0.0000061834    -0.0000045476
---------------------------------------------------
Net gradient: -1.312535e-10 -2.324285e-09  5.100573e-10
Net torque:   -2.803746e-06 -1.244001e-05 -1.669770e-03

Total Dipole Moment: {1.583440, -0.091743, -0.001690} (|D| = 1.586096) a.u.


*** Displacement 61 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.911200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65997 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0022177790    -680.1522490487   102.0004721866   -74.4584645939    -680.1522490487     0.40  
   2     0.0004872016      -0.0006630438   102.0001859296   -74.4585857891    -680.1529120925     0.36  
   3     0.0008395829      +0.0000028231   102.0001857448   -74.4579464195    -680.1529092693     0.35  
   4     0.0001270867      -0.0000045446   102.0001857763   -74.4582515306    -680.1529138140     0.36  
   5     0.0000518532      -0.0000001988   102.0001858146   -74.4583346258    -680.1529140128     0.40  
   6     0.0000080890      -0.0000000264   102.0001858170   -74.4583455663    -680.1529140392     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529140392 a.u.
HOMO-LUMO GAP: 4.988 eV
CENTER OF MASS: {-0.031357, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.027834, -0.230732, 0.000124} (|D| = 4.034438) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000383973     0.0000112306    -0.0000033526
   -0.0000044662     0.0000147633    -0.0000010767
    0.0000010396     0.0000533610    -0.0000063639
   -0.0006497871     0.0002498433     0.0000039109
    0.0000202363     0.0000171622    -0.0000062664
   -0.0013103491    -0.0005138125     0.0000105499
   -0.0003302982     0.0001604966     0.0000153874
   -0.0005797259     0.0000838217    -0.0000078845
   -0.0000122769    -0.0000513532     0.0000027373
   -0.0000540136     0.0000114543     0.0000078984
    0.0045324420    -0.0003472757    -0.0000150345
   -0.0000192449     0.0000269932     0.0000010223
    0.0000620385    -0.0001509001    -0.0000011934
    0.0000229744     0.0000133305     0.0000019944
   -0.0017036001     0.0004509692     0.0000011215
   -0.0000063221     0.0000044831    -0.0000023102
   -0.0000084106    -0.0000005550     0.0000002972
   -0.0000064797     0.0000048598     0.0000019602
    0.0000099785    -0.0000103765     0.0000019315
   -0.0000081055    -0.0000183982    -0.0000067118
   -0.0000104827    -0.0000166066     0.0000042130
    0.0000057439     0.0000073304     0.0000016661
    0.0000045928    -0.0000030225    -0.0000010835
    0.0000061188     0.0000022012    -0.0000034127
---------------------------------------------------
Net gradient: -1.653415e-10 -2.276800e-12 -1.269744e-10
Net torque:   -4.736514e-07 -1.255400e-05 -1.679339e-03

Total Dipole Moment: {1.584660, -0.090776, 0.000049} (|D| = 1.587258) a.u.


*** Displacement 62 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.901200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0044120023    -680.1542512155   101.9995694560   -74.4594022105    -680.1542512155     0.41  
   2     0.0009537938      +0.0013445476   102.0001892489   -74.4590884253    -680.1529066679     0.36  
   3     0.0016662702      +0.0000102454   102.0001896198   -74.4604967803    -680.1528964225     0.36  
   4     0.0002291611      -0.0000169538   102.0001893820   -74.4597879592    -680.1529133763     0.36  
   5     0.0001015935      -0.0000002768   102.0001894234   -74.4596598451    -680.1529136530     0.40  
   6     0.0000209227      -0.0000002426   102.0001894076   -74.4596135715    -680.1529138957     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529138957 a.u.
HOMO-LUMO GAP: 4.994 eV
CENTER OF MASS: {-0.031684, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.021156, -0.235618, 0.000166} (|D| = 4.028053) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000345651     0.0000167270    -0.0000033485
    0.0000109314     0.0000242807     0.0000000208
   -0.0000328215     0.0000126970    -0.0000061677
    0.0006882906    -0.0003187475     0.0000035369
    0.0000419917     0.0000252989    -0.0000060934
    0.0012855518     0.0004994216     0.0000100981
    0.0003189141    -0.0001639474     0.0000152445
    0.0006085077    -0.0001601931    -0.0000080500
   -0.0000001037     0.0000222330     0.0000028603
   -0.0000323472    -0.0000096487     0.0000060193
   -0.0045695466     0.0003295831    -0.0000130289
   -0.0000246175     0.0000141596     0.0000006238
   -0.0000335789     0.0000877075    -0.0000014750
    0.0000259402     0.0000180517     0.0000016374
    0.0016697701    -0.0004527766     0.0000003837
   -0.0000011027     0.0000089502     0.0000017287
   -0.0000095480     0.0000000246     0.0000003467
   -0.0000011055     0.0000091660    -0.0000016766
   -0.0000068767     0.0000057612     0.0000019398
    0.0000063939     0.0000107828    -0.0000042729
    0.0000038242     0.0000126014     0.0000020690
    0.0000032483     0.0000079521     0.0000016996
    0.0000059796    -0.0000026765    -0.0000010440
    0.0000077393     0.0000025905    -0.0000030512
---------------------------------------------------
Net gradient: -3.282153e-10 -8.337172e-10  2.002959e-10
Net torque:   -6.007047e-07 -1.127238e-05 -1.664115e-03

Total Dipole Moment: {1.582032, -0.092698, 0.000066} (|D| = 1.584746) a.u.


*** Displacement 63 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.979970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0035310452    -680.1521313513   101.9996876979   -74.4589534879    -680.1521313513     0.40  
   2     0.0014322634      -0.0007785349   102.0001865650   -74.4594967238    -680.1529098862     0.36  
   3     0.0025582788      +0.0000152380   102.0001863509   -74.4590651235    -680.1528946482     0.36  
   4     0.0001379174      -0.0000230593   102.0001864133   -74.4590492879    -680.1529177075     0.36  
   5     0.0000910344      -0.0000000680   102.0001864379   -74.4592088642    -680.1529177755     0.40  
   6     0.0000243847      +0.0000000433   102.0001864282   -74.4592109987    -680.1529177322     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529177322 a.u.
HOMO-LUMO GAP: 4.999 eV
CENTER OF MASS: {-0.031520, 0.021451, 0.000361} ANGS
DIPOLE MOMENT: {4.029690, -0.225917, 0.000167} (|D| = 4.036017) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000378705    -0.0000083227    -0.0000033491
   -0.0000103513     0.0000195873     0.0000000247
   -0.0000355096     0.0000078772    -0.0000061760
    0.0003136072    -0.0014639428     0.0000033480
    0.0000563296     0.0000352435    -0.0000060981
   -0.0007065927    -0.0008864016     0.0000104014
    0.0003522593    -0.0002434077     0.0000152023
   -0.0000292115     0.0000907605    -0.0000078333
   -0.0000817012     0.0000105083     0.0000028951
   -0.0000235426    -0.0000285260     0.0000060089
   -0.0003649310     0.0029788533    -0.0000136116
   -0.0000253726     0.0000259965     0.0000006252
   -0.0000138151    -0.0001486505    -0.0000013859
    0.0000245624     0.0000158498     0.0000016523
    0.0004715152    -0.0004427939     0.0000006218
   -0.0000054793     0.0000052926     0.0000004592
   -0.0000088504    -0.0000010038     0.0000003488
   -0.0000054845     0.0000055174    -0.0000004073
    0.0000150964     0.0000041239     0.0000019292
    0.0000133321     0.0000072543    -0.0000140726
    0.0000108898     0.0000091672     0.0000118230
    0.0000035396     0.0000089124     0.0000017003
    0.0000050390    -0.0000035811    -0.0000009650
    0.0000067973     0.0000016855    -0.0000031415
---------------------------------------------------
Net gradient: -3.507093e-09 -3.696107e-10 -2.766141e-10
Net torque:   -6.522688e-07 -1.127923e-05 -1.675636e-03

Total Dipole Moment: {1.585390, -0.088882, 0.000066} (|D| = 1.587879) a.u.


*** Displacement 64 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.989970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65994 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0044465353    -680.1531719578   102.0017649939   -74.4594617312    -680.1531719578     0.40  
   2     0.0022050438      +0.0002696329   102.0001889208   -74.4588963067    -680.1529023249     0.36  
   3     0.0040775223      +0.0000307110   102.0001888880   -74.4580621768    -680.1528716140     0.36  
   4     0.0002224406      -0.0000452902   102.0001888530   -74.4588993391    -680.1529169042     0.36  
   5     0.0001700643      -0.0000002427   102.0001888879   -74.4587593439    -680.1529171469     0.40  
   6     0.0000459745      -0.0000000086   102.0001888806   -74.4588112838    -680.1529171555     0.36  
   7     0.0000064102      +0.0000000459   102.0001888764   -74.4587706475    -680.1529171096     0.38  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529171096 a.u.
HOMO-LUMO GAP: 4.983 eV
CENTER OF MASS: {-0.031520, 0.021124, 0.000361} ANGS
DIPOLE MOMENT: {4.019384, -0.240404, 0.000165} (|D| = 4.026567) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000345593     0.0000364060    -0.0000033522
    0.0000147752     0.0000199777     0.0000000174
    0.0000045704     0.0000610896    -0.0000061414
   -0.0002758091     0.0013603550     0.0000039154
    0.0000109771     0.0000101558    -0.0000060911
    0.0006709394     0.0008616389     0.0000101752
   -0.0003657859     0.0002363255     0.0000155050
    0.0000521473    -0.0001586295    -0.0000079439
    0.0000725144    -0.0000480845     0.0000028698
   -0.0000582135     0.0000252178     0.0000060237
    0.0003112802    -0.0029378014    -0.0000143056
   -0.0000180365     0.0000201308     0.0000006197
    0.0000412564     0.0000850544    -0.0000016018
    0.0000248377     0.0000144428     0.0000016362
   -0.0004805816     0.0004284425     0.0000008890
   -0.0000022599     0.0000070749    -0.0000006736
   -0.0000090969    -0.0000003511     0.0000003522
   -0.0000022691     0.0000072886     0.0000007251
   -0.0000112208    -0.0000087120     0.0000019715
   -0.0000142651    -0.0000152845     0.0000044016
   -0.0000168404    -0.0000134754    -0.0000065927
    0.0000050455     0.0000070245     0.0000016965
    0.0000048585    -0.0000017733    -0.0000008910
    0.0000066135     0.0000034874    -0.0000032049
---------------------------------------------------
Net gradient: -4.063305e-09  4.782414e-10 -3.649678e-12
Net torque:   -6.793430e-07 -1.130315e-05 -1.672871e-03

Total Dipole Moment: {1.581335, -0.094581, 0.000065} (|D| = 1.584161) a.u.


*** Displacement 65 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970      0.004843
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0021929570    -680.1527856622   101.9993746631   -74.4586305378    -680.1527856622     0.40  
   2     0.0010888363      -0.0001335787   102.0001876436   -74.4589686901    -680.1529192409     0.35  
   3     0.0020621937      +0.0000083661   102.0001876564   -74.4592857291    -680.1529108748     0.35  
   4     0.0001029205      -0.0000120591   102.0001876268   -74.4589361252    -680.1529229339     0.36  
   5     0.0000871690      -0.0000002369   102.0001876833   -74.4589946926    -680.1529231708     0.40  
   6     0.0000216414      +0.0000000427   102.0001876607   -74.4589748081    -680.1529231281     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529231281 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000525} ANGS
DIPOLE MOMENT: {4.024256, -0.233126, 0.000274} (|D| = 4.031003) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000363480     0.0000166367    -0.0000037877
   -0.0000021698     0.0000185274    -0.0000031774
   -0.0000182421     0.0000343489     0.0000209329
    0.0000101689    -0.0000408924    -0.0003258848
    0.0000323276     0.0000222132    -0.0000065183
   -0.0000189941    -0.0000170516    -0.0003536218
   -0.0000088946    -0.0000035615     0.0001022757
    0.0000109432    -0.0000256444     0.0000259542
   -0.0000023610    -0.0000272925     0.0000140664
   -0.0000322487     0.0000018953     0.0000163143
   -0.0000185389     0.0000090101     0.0006872429
   -0.0000210277     0.0000234079    -0.0000009799
    0.0000142728    -0.0000308869    -0.0000303224
    0.0000256076     0.0000143989     0.0000002891
   -0.0000033224    -0.0000067790    -0.0001405268
   -0.0000024897     0.0000063801    -0.0000005758
   -0.0000096828    -0.0000010017     0.0000008279
   -0.0000052940     0.0000058455    -0.0000000786
    0.0000019040    -0.0000021297     0.0000036841
    0.0000087408     0.0000097696    -0.0000053643
   -0.0000118737    -0.0000158754     0.0000016607
    0.0000040548     0.0000083775     0.0000017037
    0.0000047599    -0.0000027868    -0.0000007009
    0.0000060097     0.0000030893    -0.0000034135
---------------------------------------------------
Net gradient: -2.266546e-09 -1.656461e-09 -2.721420e-10
Net torque:    2.323974e-06 -1.598291e-05 -1.675807e-03

Total Dipole Moment: {1.583252, -0.091718, 0.000108} (|D| = 1.585906) a.u.


*** Displacement 66 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.005157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65994 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0028179133    -680.1529013407   102.0001535504   -74.4589600157    -680.1529013407     0.40  
   2     0.0001119513      -0.0000211986   102.0001877186   -74.4590410360    -680.1529225393     0.35  
   3     0.0001425693      -0.0000003138   102.0001876378   -74.4588540643    -680.1529228531     0.40  
   4     0.0000682635      +0.0000000517   102.0001876618   -74.4590427535    -680.1529228014     0.40  
   5     0.0000114311      -0.0000000921   102.0001876410   -74.4589875700    -680.1529228935     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529228935 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000197} ANGS
DIPOLE MOMENT: {4.024548, -0.232872, 0.000326} (|D| = 4.031279) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000372505     0.0000167681    -0.0000032380
    0.0000043613     0.0000199670     0.0000030269
   -0.0000136380     0.0000351120    -0.0000335194
    0.0000247621    -0.0000332306     0.0003321791
    0.0000313510     0.0000210543    -0.0000059318
   -0.0000246251    -0.0000105902     0.0003742961
   -0.0000078116    -0.0000001002    -0.0000703149
    0.0000142378    -0.0000459091    -0.0000416704
   -0.0000094371    -0.0000164395    -0.0000077726
   -0.0000440265    -0.0000000867    -0.0000037137
   -0.0000242948     0.0000019272    -0.0007155772
   -0.0000215095     0.0000206009    -0.0000001970
    0.0000132721    -0.0000324735     0.0000245333
    0.0000249868     0.0000150510     0.0000016874
   -0.0000022583    -0.0000059431     0.0001421598
   -0.0000059561     0.0000068976     0.0000018675
   -0.0000087366    -0.0000003263     0.0000000458
   -0.0000023309     0.0000071547     0.0000009862
    0.0000020114    -0.0000023718     0.0000004009
   -0.0000095912    -0.0000177259    -0.0000038569
    0.0000053565     0.0000128441     0.0000056806
    0.0000045897     0.0000080873     0.0000017977
    0.0000045937    -0.0000025841    -0.0000003153
    0.0000074447     0.0000023172    -0.0000025542
---------------------------------------------------
Net gradient:  1.715072e-09  6.222584e-10  1.402828e-10
Net torque:   -2.485078e-06 -3.696784e-06 -1.669972e-03

Total Dipole Moment: {1.583367, -0.091618, 0.000128} (|D| = 1.586015) a.u.


*** Displacement 67 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.398468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0016252128    -680.1529412146   101.9998006422   -74.4589093895    -680.1529412146     0.40  
   2     0.0001442828      +0.0000245344   102.0001847225   -74.4590141453    -680.1529166802     0.36  
   3     0.0002297793      +0.0000000644   102.0001846875   -74.4589868461    -680.1529166158     0.40  
   4     0.0001154527      -0.0000002762   102.0001847481   -74.4590715474    -680.1529168919     0.40  
   5     0.0000229655      -0.0000001559   102.0001847066   -74.4589762857    -680.1529170479     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529170479 a.u.
HOMO-LUMO GAP: 4.992 eV
CENTER OF MASS: {-0.031357, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.025683, -0.231113, 0.000124} (|D| = 4.032311) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000430516     0.0000251492    -0.0000032693
   -0.0000038698     0.0000230041     0.0000000767
   -0.0005791756    -0.0000592731    -0.0000061684
    0.0000117363    -0.0000420101     0.0000031491
    0.0000215373     0.0000415034    -0.0000060411
   -0.0000214846    -0.0000254982     0.0000089292
   -0.0000304869     0.0000048658     0.0000150045
   -0.0000528802    -0.0002302678    -0.0000080201
   -0.0000230969    -0.0000322547     0.0000027903
    0.0000450098     0.0001003987     0.0000059041
   -0.0000075077     0.0000017216    -0.0000115235
    0.0030914488    -0.0002305895     0.0000011733
    0.0000141728    -0.0000285615    -0.0000010589
    0.0000286934     0.0000185535     0.0000020921
   -0.0000021589    -0.0000069085     0.0000006115
   -0.0004490332     0.0002137590     0.0004095663
   -0.0016493840     0.0000119819     0.0000005678
   -0.0004495435     0.0002143035    -0.0004102173
    0.0000019620    -0.0000035020     0.0000018962
   -0.0000013523    -0.0000040483    -0.0000057288
   -0.0000037186    -0.0000023776     0.0000031041
    0.0000027323     0.0000097819     0.0000016637
    0.0000058948    -0.0000024552    -0.0000024496
    0.0000074534     0.0000027246    -0.0000020513
---------------------------------------------------
Net gradient:  1.569975e-10  8.690420e-10  6.082531e-10
Net torque:   -6.865394e-07 -1.522134e-05 -1.666884e-03

Total Dipole Moment: {1.583813, -0.090926, 0.000049} (|D| = 1.586421) a.u.


*** Displacement 68 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.408468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65992 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0032468026    -680.1528614380   102.0009270626   -74.4591251569    -680.1528614380     0.40  
   2     0.0002742729      -0.0000537242   102.0001905517   -74.4590350502    -680.1529151621     0.36  
   3     0.0004107885      -0.0000004838   102.0001905700   -74.4588434441    -680.1529156459     0.35  
   4     0.0001934217      -0.0000006627   102.0001906119   -74.4589583050    -680.1529163086     0.40  
   5     0.0000338046      -0.0000004714   102.0001906316   -74.4590134389    -680.1529167800     0.40  
   6     0.0000097713      +0.0000000335   102.0001905741   -74.4589623505    -680.1529167466     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529167466 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031684, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.023897, -0.235095, 0.000166} (|D| = 4.030759) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000316142     0.0000094976    -0.0000033479
    0.0000213412     0.0000191764     0.0000000248
    0.0005556621     0.0001294426    -0.0000061798
    0.0000201664    -0.0000250218     0.0000036422
    0.0000468890    -0.0000010162    -0.0000061010
   -0.0000314813    -0.0000060955     0.0000102873
    0.0000133521    -0.0000159884     0.0000153377
    0.0000687039     0.0001636761    -0.0000078838
    0.0000077407    -0.0000120322     0.0000028849
   -0.0001404361    -0.0001018107     0.0000060258
   -0.0000203572     0.0000082169    -0.0000139584
   -0.0031691745     0.0002707583     0.0000006283
    0.0000156478    -0.0000324251    -0.0000014927
    0.0000197249     0.0000118133     0.0000016384
   -0.0000040645    -0.0000062666     0.0000007529
    0.0004431974    -0.0001994395    -0.0004073433
    0.0016619167    -0.0000119795     0.0000000925
    0.0004435040    -0.0001994092     0.0004076601
    0.0000023215    -0.0000018427     0.0000019483
   -0.0000005629    -0.0000039345    -0.0000053898
   -0.0000030718    -0.0000020772     0.0000031701
    0.0000057826     0.0000065631     0.0000017010
    0.0000049054    -0.0000025307    -0.0000006907
    0.0000066779     0.0000027266    -0.0000034070
---------------------------------------------------
Net gradient: -3.403221e-10  1.088952e-09 -1.448077e-10
Net torque:   -6.582033e-07 -1.129115e-05 -1.683769e-03

Total Dipole Moment: {1.583111, -0.092493, 0.000065} (|D| = 1.585810) a.u.


*** Displacement 69 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.258397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65993 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0029072231    -680.1530534040   101.9984362951   -74.4586752734    -680.1530534040     0.40  
   2     0.0002932493      +0.0001358916   102.0001860631   -74.4589620027    -680.1529175124     0.35  
   3     0.0004803322      +0.0000005966   102.0001859718   -74.4593003574    -680.1529169158     0.35  
   4     0.0001333962      -0.0000014242   102.0001859746   -74.4592146781    -680.1529183400     0.40  
   5     0.0000635877      -0.0000001241   102.0001859286   -74.4590053213    -680.1529184641     0.40  
   6     0.0000172623      +0.0000000223   102.0001859726   -74.4590902736    -680.1529184418     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529184418 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021451, 0.000361} ANGS
DIPOLE MOMENT: {4.025885, -0.225879, 0.000168} (|D| = 4.032217) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000345902     0.0000170746    -0.0000033530
   -0.0000348760     0.0000008508     0.0000000254
   -0.0001311378    -0.0009361884    -0.0000061803
    0.0000364170    -0.0000337498     0.0000036381
    0.0000311025     0.0000353494    -0.0000060989
   -0.0000081344    -0.0000217131     0.0000102841
   -0.0000007417     0.0000092111     0.0000153504
   -0.0000768468    -0.0000788055    -0.0000078661
    0.0000085867    -0.0000127887     0.0000028901
   -0.0000041957    -0.0001853080     0.0000060263
   -0.0000141587     0.0000104491    -0.0000139658
   -0.0002683438     0.0023942455     0.0000005963
    0.0000118677    -0.0000341770    -0.0000015026
    0.0000215447     0.0000163459     0.0000016372
   -0.0000024379    -0.0000061572     0.0000007525
    0.0002280097    -0.0004659294    -0.0004775055
   -0.0000764733    -0.0002405410     0.0000003698
    0.0002282007    -0.0004658051     0.0004775698
    0.0000023712    -0.0000022684     0.0000019502
   -0.0000007411    -0.0000038456    -0.0000047577
   -0.0000032495    -0.0000019855     0.0000025440
    0.0000066470     0.0000072579     0.0000017028
    0.0000051194    -0.0000033962    -0.0000006500
    0.0000068793     0.0000018759    -0.0000034565
---------------------------------------------------
Net gradient: -2.014289e-10  1.352920e-09  5.620589e-10
Net torque:   -6.412705e-07 -1.131057e-05 -1.665179e-03

Total Dipole Moment: {1.583893, -0.088867, 0.000066} (|D| = 1.586384) a.u.


*** Displacement 70 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.268397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23577 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0029616753    -680.1527019374   102.0029212731   -74.4595043011    -680.1527019374     0.40  
   2     0.0004195083      -0.0002146024   102.0001895283   -74.4591803131    -680.1529165398     0.35  
   3     0.0007951016      +0.0000011071   102.0001897039   -74.4584144730    -680.1529154326     0.35  
   4     0.0001957222      -0.0000031848   102.0001896108   -74.4587416338    -680.1529186174     0.40  
   5     0.0001077507      -0.0000003502   102.0001896092   -74.4590246073    -680.1529189676     0.40  
   6     0.0000221630      -0.0000001038   102.0001895805   -74.4588963051    -680.1529190714     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529190714 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021124, 0.000361} ANGS
DIPOLE MOMENT: {4.023303, -0.240812, 0.000167} (|D| = 4.030503) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000360375     0.0000020034    -0.0000033480
    0.0000444914     0.0000387962     0.0000000200
    0.0000921946     0.0009852251    -0.0000061437
   -0.0000010939    -0.0000342785     0.0000036497
    0.0000313180     0.0000056179    -0.0000061027
   -0.0000326971    -0.0000098471     0.0000102854
   -0.0000119336    -0.0000147385     0.0000153387
    0.0001053062     0.0000046756    -0.0000078986
   -0.0000139639    -0.0000024220     0.0000028911
   -0.0000884825     0.0001823646     0.0000060205
   -0.0000291184    -0.0000040686    -0.0000139617
    0.0002339577    -0.0023288881     0.0000005801
    0.0000149359    -0.0000274355    -0.0000014900
    0.0000275257     0.0000150436     0.0000016420
   -0.0000040377    -0.0000061091     0.0000007542
   -0.0002368926     0.0004780257     0.0004799949
    0.0000568495     0.0002390811     0.0000003375
   -0.0002370822     0.0004783136    -0.0004798957
    0.0000018606    -0.0000028583     0.0000019467
   -0.0000005946    -0.0000042473    -0.0000053563
   -0.0000031044    -0.0000023967     0.0000031351
    0.0000021525     0.0000073761     0.0000016966
    0.0000053046    -0.0000022425    -0.0000015468
    0.0000070649     0.0000030107    -0.0000025487
---------------------------------------------------
Net gradient: -1.844965e-09  1.155598e-09  1.908588e-10
Net torque:   -6.585724e-07 -1.127690e-05 -1.678953e-03

Total Dipole Moment: {1.582877, -0.094742, 0.000066} (|D| = 1.585710) a.u.


*** Displacement 71 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.005963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0018207057    -680.1530204965   101.9988082967   -74.4586826046    -680.1530204965     0.40  
   2     0.0002411727      +0.0001039626   102.0001876877   -74.4588572519    -680.1529165339     0.35  
   3     0.0003921849      +0.0000001057   102.0001875758   -74.4591890093    -680.1529164282     0.40  
   4     0.0001586174      -0.0000008080   102.0001876803   -74.4590744388    -680.1529172363     0.40  
   5     0.0000635610      -0.0000000892   102.0001876204   -74.4589013482    -680.1529173255     0.40  
   6     0.0000106020      -0.0000001333   102.0001876351   -74.4589876807    -680.1529174588     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529174588 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000525} ANGS
DIPOLE MOMENT: {4.024502, -0.233487, 0.003423} (|D| = 4.031271) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000346432     0.0000090875    -0.0000056641
    0.0000026212     0.0000204555    -0.0000037718
   -0.0000135939     0.0000299898    -0.0003372410
    0.0000190407    -0.0000353271     0.0000094733
    0.0000293717     0.0000212305     0.0000147233
   -0.0000248569    -0.0000178914    -0.0000025063
   -0.0000027815    -0.0000059283     0.0000277220
    0.0000083050    -0.0000368132    -0.0000023841
    0.0000000444    -0.0000025248     0.0000003038
   -0.0000460293    -0.0000040431    -0.0000036108
   -0.0000169541     0.0000096118    -0.0000157421
   -0.0000111898     0.0000136486     0.0029128425
    0.0000136609    -0.0000310530    -0.0000003404
    0.0000230574     0.0000170870     0.0000046848
   -0.0000039581    -0.0000067047     0.0000005708
    0.0004132690    -0.0004396563    -0.0011598677
   -0.0000112846    -0.0000002820    -0.0002674222
   -0.0004286752     0.0004622134    -0.0011705326
    0.0000013728    -0.0000023103     0.0000020047
   -0.0000006833    -0.0000045144    -0.0000044875
   -0.0000030867    -0.0000023076     0.0000026333
    0.0000051856     0.0000073661     0.0000021536
    0.0000049509    -0.0000029711    -0.0000002771
    0.0000075707     0.0000016378    -0.0000032644
---------------------------------------------------
Net gradient:  3.273766e-10  6.354698e-10 -6.099910e-11
Net torque:   -2.228372e-06 -1.220119e-05 -1.672082e-03

Total Dipole Moment: {1.583349, -0.091860, 0.001347} (|D| = 1.586012) a.u.


*** Displacement 72 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397     -0.004037
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23577 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0036448487    -680.1529145989   102.0001802439   -74.4589842203    -680.1529145989     0.40  
   2     0.0002840433      -0.0000014859   102.0001875955   -74.4589808975    -680.1529160848     0.35  
   3     0.0000884839      -0.0000012736   102.0001876192   -74.4590235165    -680.1529173584     0.35  
   4     0.0000967551      -0.0000001001   102.0001875870   -74.4589281898    -680.1529174585     0.40  
   5     0.0000144641      -0.0000000342   102.0001875665   -74.4589998381    -680.1529174928     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529174928 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000197} ANGS
DIPOLE MOMENT: {4.024534, -0.233683, -0.003319} (|D| = 4.031314) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000335885     0.0000034531    -0.0000007661
    0.0000053493     0.0000199212     0.0000039344
   -0.0000162448     0.0000314116     0.0003257912
    0.0000175926    -0.0000349085    -0.0000010065
    0.0000296245     0.0000202309    -0.0000266117
   -0.0000204011    -0.0000185530     0.0000236320
   -0.0000035073    -0.0000046599     0.0000020691
    0.0000145063    -0.0000364809    -0.0000131207
    0.0000027266     0.0000051701     0.0000048441
   -0.0000529768    -0.0000013965     0.0000154532
   -0.0000208136     0.0000065500    -0.0000130998
   -0.0000121539     0.0000100049    -0.0029147938
    0.0000130913    -0.0000304039    -0.0000009010
    0.0000237296     0.0000167927     0.0000008732
   -0.0000036754    -0.0000064634     0.0000008766
   -0.0004285698     0.0004626631     0.0011715548
   -0.0000115518     0.0000003042     0.0002682356
    0.0004142698    -0.0004396512     0.0011611344
    0.0000017279    -0.0000024934     0.0000017743
   -0.0000006957    -0.0000039079    -0.0000054957
   -0.0000029204    -0.0000031486     0.0000012708
    0.0000049075     0.0000067561     0.0000010601
    0.0000062446    -0.0000033675    -0.0000020318
    0.0000061513     0.0000021782    -0.0000046762
---------------------------------------------------
Net gradient: -6.940960e-10  1.476605e-09  4.034953e-10
Net torque:    1.676425e-06 -1.082053e-05 -1.672625e-03

Total Dipole Moment: {1.583361, -0.091937, -0.001306} (|D| = 1.586029) a.u.


*** Displacement 73 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.958591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0022794061    -680.1528629662   102.0009691391   -74.4591179595    -680.1528629662     0.40  
   2     0.0001529432      -0.0000533980   102.0001928633   -74.4590440807    -680.1529163643     0.35  
   3     0.0001952739      -0.0000003609   102.0001928437   -74.4587058002    -680.1529167252     0.40  
   4     0.0001408237      -0.0000004248   102.0001928285   -74.4589855343    -680.1529171500     0.40  
   5     0.0000326674      +0.0000000028   102.0001928717   -74.4589649997    -680.1529171471     0.41  
   6     0.0000045453      +0.0000000074   102.0001928309   -74.4589336659    -680.1529171397     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529171397 a.u.
HOMO-LUMO GAP: 4.992 eV
CENTER OF MASS: {-0.031357, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.029427, -0.230994, 0.000248} (|D| = 4.036043) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000198897     0.0000010158    -0.0000033841
    0.0000091417     0.0000191472    -0.0000000170
   -0.0000039180     0.0000227458    -0.0000063824
   -0.0007333032    -0.0002856478     0.0000033039
    0.0000293286     0.0000133765    -0.0000062158
    0.0000136992     0.0000191547     0.0000101516
   -0.0000891569    -0.0001529958     0.0000155926
   -0.0000298265    -0.0000085884    -0.0000079463
    0.0000049551     0.0000090580     0.0000030488
   -0.0000531902     0.0000065054     0.0000060907
    0.0000306299    -0.0000208644    -0.0000137300
   -0.0000238176     0.0000203361     0.0000004808
    0.0028474099    -0.0004231301    -0.0000018666
    0.0000244472     0.0000170171     0.0000010917
    0.0000002356     0.0000033066     0.0000007487
   -0.0000040080     0.0000062695    -0.0000009205
   -0.0000091076    -0.0000008623     0.0000003807
   -0.0000039043     0.0000063731     0.0000012878
   -0.0014453235     0.0004891792     0.0000049723
   -0.0003000518     0.0001264350    -0.0002033885
   -0.0003009989     0.0001256747     0.0001985439
    0.0000043747     0.0000071851     0.0000017492
    0.0000052458    -0.0000030200    -0.0000005809
    0.0000072489     0.0000023284    -0.0000030103
---------------------------------------------------
Net gradient: -5.060377e-11 -8.316845e-10  3.640103e-10
Net torque:   -8.219771e-07 -1.109396e-05 -1.668365e-03

Total Dipole Moment: {1.585286, -0.090879, 0.000098} (|D| = 1.587889) a.u.


*** Displacement 74 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.948591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0045160936    -680.1530224783   101.9986112497   -74.4586902878    -680.1530224783     0.40  
   2     0.0003022300      +0.0001066899   102.0001826977   -74.4587753556    -680.1529157885     0.36  
   3     0.0005184737      +0.0000000195   102.0001826909   -74.4596329513    -680.1529157690     0.35  
   4     0.0002481436      -0.0000014639   102.0001827339   -74.4589516834    -680.1529172329     0.40  
   5     0.0000734435      -0.0000002796   102.0001826790   -74.4590189992    -680.1529175124     0.41  
   6     0.0000137363      +0.0000001332   102.0001827337   -74.4590292771    -680.1529173793     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529173793 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031684, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.019564, -0.235716, 0.000164} (|D| = 4.026470) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000517779     0.0000230974    -0.0000033742
   -0.0000041949     0.0000198274     0.0000000239
   -0.0000294539     0.0000424680    -0.0000061499
    0.0007706928     0.0002235202     0.0000036714
    0.0000335736     0.0000292038    -0.0000060828
   -0.0000594337    -0.0000551366     0.0000102425
    0.0000816991     0.0001465193     0.0000153373
    0.0000530759    -0.0000599773    -0.0000078945
   -0.0000134102    -0.0000349574     0.0000028865
   -0.0000311638    -0.0000058208     0.0000060076
   -0.0000661760     0.0000356401    -0.0000139234
   -0.0000202908     0.0000226698     0.0000006255
   -0.0027982720     0.0003375557    -0.0000016587
    0.0000243318     0.0000146964     0.0000016597
   -0.0000081907    -0.0000164364     0.0000007802
   -0.0000032924     0.0000067515     0.0000001415
   -0.0000090491     0.0000000775     0.0000003485
   -0.0000032971     0.0000069744    -0.0000000889
    0.0014251606    -0.0004832626    -0.0000009606
    0.0002969342    -0.0001328020     0.0001920553
    0.0002928118    -0.0001281500    -0.0001912290
    0.0000044727     0.0000077361     0.0000017007
    0.0000049695    -0.0000027278    -0.0000010801
    0.0000067233     0.0000025325    -0.0000030385
---------------------------------------------------
Net gradient: -1.418882e-09 -7.817278e-10  1.565395e-10
Net torque:   -7.126703e-07 -1.141943e-05 -1.678616e-03

Total Dipole Moment: {1.581406, -0.092737, 0.000065} (|D| = 1.584123) a.u.


*** Displacement 75 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.711263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23577 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0033948270    -680.1528416265   102.0021422630   -74.4593660975    -680.1528416265     0.40  
   2     0.0003381108      -0.0000750958   102.0001969180   -74.4591443399    -680.1529167223     0.35  
   3     0.0005569814      +0.0000004869   102.0001969218   -74.4584500336    -680.1529162354     0.35  
   4     0.0001256403      -0.0000016301   102.0001968937   -74.4589106054    -680.1529178655     0.40  
   5     0.0000674193      -0.0000002422   102.0001969409   -74.4589554680    -680.1529181078     0.40  
   6     0.0000083569      +0.0000002329   102.0001969278   -74.4589374199    -680.1529178749     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529178749 a.u.
HOMO-LUMO GAP: 4.992 eV
CENTER OF MASS: {-0.031520, 0.021451, 0.000361} ANGS
DIPOLE MOMENT: {4.027690, -0.228900, 0.000174} (|D| = 4.034189) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000264218    -0.0000105605    -0.0000033459
    0.0000148766     0.0000195258     0.0000000182
   -0.0000019230     0.0000355549    -0.0000061606
   -0.0002370455    -0.0009175122     0.0000034976
    0.0000296739     0.0000115462    -0.0000060907
   -0.0000033413    -0.0000235829     0.0000102450
   -0.0000223387     0.0000324425     0.0000153638
    0.0000293291    -0.0000376171    -0.0000078724
    0.0000093072     0.0000299077     0.0000028676
   -0.0000654518     0.0000081043     0.0000060205
   -0.0001398521    -0.0001113938    -0.0000139278
   -0.0000210824     0.0000178090     0.0000006159
   -0.0003750115     0.0026301889    -0.0000016376
    0.0000238669     0.0000165615     0.0000016438
   -0.0000032535     0.0000013069     0.0000007582
   -0.0000037068     0.0000066353    -0.0000006263
   -0.0000088022     0.0000006466     0.0000003502
   -0.0000037089     0.0000068505     0.0000006870
    0.0004260263    -0.0004341481     0.0000009128
    0.0001569823    -0.0006473114     0.0006162520
    0.0001513921    -0.0006417216    -0.0006171698
    0.0000047893     0.0000073179     0.0000016978
    0.0000055458    -0.0000029080    -0.0000008962
    0.0000073055     0.0000023573    -0.0000032034
---------------------------------------------------
Net gradient: -1.016890e-09 -2.002955e-10 -1.448454e-10
Net torque:   -6.099128e-07 -1.132601e-05 -1.663447e-03

Total Dipole Moment: {1.584603, -0.090056, 0.000068} (|D| = 1.587160) a.u.


*** Displacement 76 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.701263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23577 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0034932109    -680.1529595586   101.9978233669   -74.4584931564    -680.1529595586     0.37  
   2     0.0004031779      +0.0000439447   102.0001782419   -74.4589376087    -680.1529156139     0.33  
   3     0.0008138033      +0.0000005767   102.0001781671   -74.4593299957    -680.1529150372     0.33  
   4     0.0002021937      -0.0000029678   102.0001782675   -74.4591409004    -680.1529180051     0.36  
   5     0.0000882109      -0.0000000561   102.0001782092   -74.4589616782    -680.1529180611     0.36  
   6     0.0000163647      +0.0000001802   102.0001782596   -74.4590612169    -680.1529178809     0.36  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529178809 a.u.
HOMO-LUMO GAP: 4.990 eV
CENTER OF MASS: {-0.031520, 0.021124, 0.000361} ANGS
DIPOLE MOMENT: {4.021531, -0.238293, 0.000161} (|D| = 4.028585) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000414287     0.0000202122    -0.0000033494
   -0.0000018665     0.0000213086     0.0000000247
   -0.0000268064     0.0000257652    -0.0000061612
    0.0002817877     0.0008587092     0.0000037916
    0.0000319552     0.0000311077    -0.0000060912
   -0.0000383091    -0.0000112895     0.0000103262
    0.0000142192    -0.0000415909     0.0000153495
   -0.0000043499    -0.0000366001    -0.0000079024
   -0.0000059750    -0.0000255233     0.0000028709
   -0.0000430356    -0.0000135840     0.0000060157
    0.0000991417     0.0001264544    -0.0000140034
   -0.0000240609     0.0000250326     0.0000006089
    0.0003878285    -0.0026976030    -0.0000013808
    0.0000232440     0.0000173319     0.0000016513
   -0.0000034425    -0.0000144769     0.0000007497
   -0.0000028910     0.0000061789    -0.0000013509
   -0.0000093405    -0.0000005236     0.0000003490
   -0.0000028876     0.0000063998     0.0000014146
   -0.0004214034     0.0004273383     0.0000029885
   -0.0001565080     0.0006364004    -0.0006184315
   -0.0001559658     0.0006345569     0.0006149363
    0.0000049131     0.0000061662     0.0000016977
    0.0000052786    -0.0000035175    -0.0000007968
    0.0000070430     0.0000017444    -0.0000033064
---------------------------------------------------
Net gradient: -2.527536e-09 -1.990453e-09  4.713188e-10
Net torque:   -6.658365e-07 -1.122857e-05 -1.680415e-03

Total Dipole Moment: {1.582180, -0.093751, 0.000063} (|D| = 1.584955) a.u.


*** Displacement 77 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.005473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23579 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0020763261    -680.1528916316   102.0013542365   -74.4592778410    -680.1528916316     0.36  
   2     0.0002098649      -0.0000245054   102.0001875961   -74.4590159493    -680.1529161370     0.34  
   3     0.0004553522      +0.0000000387   102.0001876322   -74.4589418085    -680.1529160983     0.36  
   4     0.0001612302      -0.0000011381   102.0001875767   -74.4588995485    -680.1529172364     0.40  
   5     0.0000516983      +0.0000002329   102.0001876017   -74.4590581343    -680.1529170035     0.40  
   6     0.0000109753      -0.0000002894   102.0001876276   -74.4589871846    -680.1529172929     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529172929 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000525} ANGS
DIPOLE MOMENT: {4.024515, -0.233120, 0.003052} (|D| = 4.031262) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000360598     0.0000128319    -0.0000121284
    0.0000028253     0.0000195778     0.0000000539
   -0.0000153245     0.0000347951    -0.0000022573
    0.0000163571    -0.0000372988    -0.0003146302
    0.0000310083     0.0000194570    -0.0000059720
   -0.0000226257    -0.0000122909     0.0000510851
   -0.0000091184    -0.0000034622     0.0000055067
    0.0000144200    -0.0000378625    -0.0000000756
   -0.0000042564    -0.0000123460     0.0000029192
   -0.0000412892     0.0000007214     0.0000053992
   -0.0000202402     0.0000008039    -0.0000430007
   -0.0000214701     0.0000214497     0.0000017715
    0.0000112934    -0.0000148330     0.0029346663
    0.0000250395     0.0000147075     0.0000016130
   -0.0000039309    -0.0000055394    -0.0000104890
   -0.0000043153     0.0000065834     0.0000002481
   -0.0000090855    -0.0000005036     0.0000001885
   -0.0000036284     0.0000068213     0.0000000906
    0.0000057982    -0.0000043743    -0.0002571181
   -0.0002172135     0.0005846117    -0.0011735503
    0.0002136110    -0.0006019591    -0.0011825670
    0.0000045675     0.0000081562     0.0000019508
    0.0000048628    -0.0000024532    -0.0000006600
    0.0000066525     0.0000024045    -0.0000030437
---------------------------------------------------
Net gradient: -2.917013e-09 -1.606443e-09  2.777636e-10
Net torque:    5.066438e-06 -9.963212e-06 -1.673297e-03

Total Dipole Moment: {1.583354, -0.091716, 0.001201} (|D| = 1.586008) a.u.


*** Displacement 78 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263     -0.004527
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65997 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0041312090    -680.1529146465   102.0001813242   -74.4589841903    -680.1529146465     0.40  
   2     0.0003087173      -0.0000013875   102.0001877194   -74.4590039867    -680.1529160340     0.35  
   3     0.0001169963      -0.0000012881   102.0001877729   -74.4589510201    -680.1529173221     0.35  
   4     0.0001003304      -0.0000000216   102.0001876913   -74.4590568233    -680.1529173436     0.40  
   5     0.0000111986      -0.0000001623   102.0001877192   -74.4589806250    -680.1529175059     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529175059 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000197} ANGS
DIPOLE MOMENT: {4.024531, -0.233062, -0.002953} (|D| = 4.031275) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000366774     0.0000155888     0.0000056864
    0.0000024317     0.0000197997     0.0000001801
   -0.0000154069     0.0000344874    -0.0000096989
    0.0000181273    -0.0000354490     0.0003236878
    0.0000323033     0.0000219735    -0.0000059681
   -0.0000228040    -0.0000139004    -0.0000295573
   -0.0000065097    -0.0000018128     0.0000242090
    0.0000117347    -0.0000380104    -0.0000157444
   -0.0000070716    -0.0000187298     0.0000023862
   -0.0000402809    -0.0000007951     0.0000060448
   -0.0000202327     0.0000037764     0.0000141735
   -0.0000216493     0.0000219952     0.0000013321
    0.0000087580    -0.0000169630    -0.0029397179
    0.0000246968     0.0000153625     0.0000034807
   -0.0000037933    -0.0000059654     0.0000119569
   -0.0000033137     0.0000062529    -0.0000008459
   -0.0000088301    -0.0000005937     0.0000003492
   -0.0000046315     0.0000070206    -0.0000010365
    0.0000005683    -0.0000021726     0.0002610629
    0.0002195469    -0.0006052859     0.0011761146
   -0.0002166233     0.0005856837     0.0011767391
    0.0000043879     0.0000079460     0.0000013174
    0.0000055072    -0.0000027674    -0.0000019663
    0.0000064065     0.0000025602    -0.0000041849
---------------------------------------------------
Net gradient: -7.975239e-10  1.154491e-09  5.297536e-10
Net torque:   -9.649858e-06 -1.197004e-05 -1.672687e-03

Total Dipole Moment: {1.583360, -0.091693, -0.001162} (|D| = 1.586013) a.u.


*** Displacement 79 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.662932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0020658463    -680.1529701648   101.9990393320   -74.4587790203    -680.1529701648     0.40  
   2     0.0002456346      +0.0000533067   102.0001818910   -74.4590099831    -680.1529168581     0.36  
   3     0.0005478390      +0.0000000142   102.0001818743   -74.4591297712    -680.1529168439     0.40  
   4     0.0002299850      -0.0000006374   102.0001819314   -74.4591536944    -680.1529174812     0.40  
   5     0.0000411262      -0.0000001640   102.0001818796   -74.4589742057    -680.1529176452     0.40  
   6     0.0000083337      -0.0000000479   102.0001819072   -74.4590534142    -680.1529176931     0.38  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529176931 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031357, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.028223, -0.236047, 0.000261} (|D| = 4.035133) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000313965     0.0000312403    -0.0000034477
   -0.0000102823    -0.0000076485    -0.0000000269
   -0.0000222086    -0.0000025541    -0.0000062855
    0.0000201545    -0.0000301731     0.0000030014
   -0.0007278636     0.0002390607    -0.0000062745
   -0.0000189513    -0.0000182511     0.0000099326
   -0.0000100015    -0.0000219115     0.0000157407
    0.0000053146    -0.0000369499    -0.0000078828
   -0.0001904120     0.0001110832     0.0000030459
    0.0000238640     0.0000240990     0.0000061864
   -0.0000206374     0.0000052291    -0.0000136380
   -0.0000168955     0.0000198607     0.0000000940
    0.0000136376    -0.0000307385    -0.0000013817
    0.0027773116     0.0004935618     0.0000009852
   -0.0000032538    -0.0000059912     0.0000007780
   -0.0000034166     0.0000048694    -0.0000007683
   -0.0000089530     0.0000014461     0.0000004014
   -0.0000032398     0.0000049206     0.0000013003
    0.0000017849    -0.0000026567     0.0000019690
   -0.0000008410    -0.0000042429    -0.0000045971
   -0.0000033756    -0.0000023191     0.0000025338
   -0.0005381524    -0.0005302195     0.0000007230
   -0.0006500550    -0.0001245503     0.0006204272
   -0.0006449254    -0.0001171640    -0.0006228160
---------------------------------------------------
Net gradient: -1.013581e-09  3.805021e-10  3.668320e-10
Net torque:    6.047002e-07 -1.135047e-05 -1.677610e-03

Total Dipole Moment: {1.584813, -0.092867, 0.000103} (|D| = 1.587531) a.u.


*** Displacement 80 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.672932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0038326372    -680.1528112418   102.0024597447   -74.4594496181    -680.1528112418     0.40  
   2     0.0004461801      -0.0001046705   102.0001935401   -74.4590593725    -680.1529159123     0.33  
   3     0.0009791636      +0.0000005767   102.0001936074   -74.4586842024    -680.1529153356     0.33  
   4     0.0002950753      -0.0000023125   102.0001935073   -74.4587713623    -680.1529176482     0.36  
   5     0.0000743681      -0.0000000867   102.0001935767   -74.4590647837    -680.1529177349     0.36  
   6     0.0000160174      -0.0000001234   102.0001935062   -74.4589295062    -680.1529178583     0.36  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529178583 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031684, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.020899, -0.230427, 0.000163} (|D| = 4.027496) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000395370    -0.0000079463    -0.0000033604
    0.0000172848     0.0000476283     0.0000000122
   -0.0000052339     0.0000680419    -0.0000061570
    0.0000155432    -0.0000395423     0.0000036477
    0.0007869320    -0.0001892150    -0.0000060109
   -0.0000254418    -0.0000111819     0.0000102882
   -0.0000024795     0.0000151046     0.0000153465
    0.0000192695    -0.0000371349    -0.0000078896
    0.0001819384    -0.0001321482     0.0000028793
   -0.0001164227    -0.0000282366     0.0000060342
   -0.0000198397     0.0000037046    -0.0000139683
   -0.0000265191     0.0000241516     0.0000006354
    0.0000133984    -0.0000319240    -0.0000014906
   -0.0027260620    -0.0004656579     0.0000017805
   -0.0000043820    -0.0000061508     0.0000007538
   -0.0000042296     0.0000081400     0.0000005485
   -0.0000093341    -0.0000021504     0.0000003476
   -0.0000042410     0.0000083658    -0.0000005057
    0.0000020503    -0.0000021719     0.0000019489
   -0.0000004116    -0.0000036318    -0.0000054495
   -0.0000029216    -0.0000017816     0.0000032254
    0.0005474377     0.0005411250     0.0000027107
    0.0006627534     0.0001196953    -0.0006291151
    0.0006613723     0.0001229155     0.0006237879
---------------------------------------------------
Net gradient: -1.496386e-09 -9.489850e-10 -3.869756e-10
Net torque:   -6.963506e-07 -1.151427e-05 -1.665777e-03

Total Dipole Moment: {1.581931, -0.090656, 0.000064} (|D| = 1.584527) a.u.


*** Displacement 81 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.769553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0026364278    -680.1528564817   102.0000394996   -74.4588843727    -680.1528564817     0.39  
   2     0.0001843855      -0.0000604255   102.0001862548   -74.4589236226    -680.1529169072     0.34  
   3     0.0003247397      -0.0000002266   102.0001862512   -74.4588847349    -680.1529171338     0.35  
   4     0.0001769597      -0.0000003978   102.0001862578   -74.4589364660    -680.1529175316     0.40  
   5     0.0000125945      -0.0000000983   102.0001862855   -74.4589010438    -680.1529176299     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529176299 a.u.
HOMO-LUMO GAP: 4.992 eV
CENTER OF MASS: {-0.031520, 0.021451, 0.000361} ANGS
DIPOLE MOMENT: {4.021597, -0.229562, 0.000164} (|D| = 4.028144) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000360069    -0.0000064657    -0.0000033600
    0.0000591045     0.0000185162    -0.0000000016
   -0.0000283043     0.0000297628    -0.0000061589
    0.0000173691    -0.0000294784     0.0000036454
    0.0002075119    -0.0006833412    -0.0000060082
   -0.0000264185    -0.0000151589     0.0000102851
   -0.0000272030    -0.0000015180     0.0000153438
    0.0000036528    -0.0000419396    -0.0000078778
    0.0000335704     0.0000642713     0.0000029053
    0.0000488810    -0.0002135372     0.0000060196
   -0.0000206164     0.0000083836    -0.0000139691
   -0.0000202392     0.0000201414     0.0000006177
    0.0000151185    -0.0000326333    -0.0000014943
    0.0005186940     0.0027738661     0.0000014542
   -0.0000031023    -0.0000061234     0.0000007543
   -0.0000040184     0.0000058329     0.0000004365
   -0.0000058770    -0.0000006277     0.0000003481
   -0.0000040181     0.0000060507    -0.0000003785
    0.0000018137    -0.0000021152     0.0000019516
   -0.0000006865    -0.0000030759    -0.0000065327
   -0.0000031979    -0.0000012287     0.0000043080
   -0.0006122250    -0.0013563439    -0.0000003551
   -0.0000946920    -0.0002695050     0.0001330921
   -0.0000911259    -0.0002637323    -0.0001350255
---------------------------------------------------
Net gradient: -1.981078e-09  5.700666e-10  1.163045e-10
Net torque:   -1.008018e-06 -1.114557e-05 -1.683055e-03

Total Dipole Moment: {1.582206, -0.090316, 0.000065} (|D| = 1.584782) a.u.


*** Displacement 82 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.759553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23577 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0030254083    -680.1531420525   101.9981902045   -74.4585835627    -680.1531420525     0.41  
   2     0.0004023111      +0.0002255777   102.0001890927   -74.4589482754    -680.1529164748     0.34  
   3     0.0008592986      +0.0000009303   102.0001888987   -74.4592574138    -680.1529155445     0.34  
   4     0.0002173285      -0.0000025521   102.0001890363   -74.4592433412    -680.1529180965     0.40  
   5     0.0000674656      -0.0000003494   102.0001889742   -74.4589426836    -680.1529184459     0.38  
   6     0.0000185086      +0.0000001220   102.0001889896   -74.4590705530    -680.1529183239     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529183239 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021124, 0.000361} ANGS
DIPOLE MOMENT: {4.028094, -0.236877, 0.000170} (|D| = 4.035053) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000386713     0.0000399528    -0.0000033383
   -0.0000313260     0.0000254389     0.0000000447
    0.0000028288     0.0000357293    -0.0000061658
    0.0000217719    -0.0000398137     0.0000036491
   -0.0001493558     0.0007387499    -0.0000061886
   -0.0000186408    -0.0000203487     0.0000102894
    0.0000218330    -0.0000011646     0.0000153543
    0.0000202358    -0.0000346254    -0.0000078919
   -0.0000482946    -0.0000976127     0.0000028637
   -0.0001757396     0.0002073173     0.0000060159
   -0.0000184060     0.0000051321    -0.0000139701
   -0.0000267602     0.0000205929     0.0000006258
    0.0000128049    -0.0000305192    -0.0000015011
   -0.0004424512    -0.0027294778     0.0000018814
   -0.0000038191    -0.0000067506     0.0000007526
   -0.0000026870     0.0000073432    -0.0000018432
   -0.0000098802     0.0000010887     0.0000003508
   -0.0000026951     0.0000075622     0.0000018959
    0.0000017473    -0.0000026982     0.0000019518
   -0.0000009754    -0.0000046149    -0.0000042890
   -0.0000034824    -0.0000027507     0.0000020736
    0.0006085955     0.0013524041     0.0000037191
    0.0001030343     0.0002621498    -0.0001325255
    0.0001029902     0.0002669115     0.0001262457
---------------------------------------------------
Net gradient: -6.379235e-10 -4.000028e-09 -8.810024e-12
Net torque:   -2.717720e-07 -1.143725e-05 -1.661792e-03

Total Dipole Moment: {1.584762, -0.093194, 0.000067} (|D| = 1.587500) a.u.


*** Displacement 83 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.005774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0017494784    -680.1528023992   102.0011786459   -74.4592252068    -680.1528023992     0.40  
   2     0.0002056824      -0.0001139709   102.0001874779   -74.4590394670    -680.1529163700     0.35  
   3     0.0004284803      -0.0000002330   102.0001876402   -74.4589392543    -680.1529166030     0.41  
   4     0.0001923996      -0.0000006631   102.0001875298   -74.4588732087    -680.1529172662     0.40  
   5     0.0000365741      -0.0000001109   102.0001875967   -74.4590641534    -680.1529173771     0.41  
   6     0.0000083069      -0.0000000757   102.0001876021   -74.4589879019    -680.1529174528     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529174528 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000525} ANGS
DIPOLE MOMENT: {4.024482, -0.233260, 0.003233} (|D| = 4.031238) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000349349     0.0000105347    -0.0000096325
    0.0000020731     0.0000200486    -0.0000203895
   -0.0000160028     0.0000345934     0.0000107743
    0.0000160821    -0.0000341312     0.0000084742
    0.0000323952     0.0000172197    -0.0003682528
   -0.0000226348    -0.0000144817     0.0000107644
   -0.0000067397    -0.0000054584     0.0000354270
    0.0000122849    -0.0000356118    -0.0000105112
   -0.0000000695    -0.0000085661     0.0000094970
   -0.0000406374    -0.0000019544     0.0000190603
   -0.0000198677     0.0000041320    -0.0000153892
   -0.0000216743     0.0000224687     0.0000036969
    0.0000133573    -0.0000317785    -0.0000015013
    0.0000072371     0.0000139833     0.0029374633
   -0.0000035662    -0.0000061635    -0.0000005435
   -0.0000036207     0.0000072174     0.0000002242
   -0.0000089817    -0.0000006556     0.0000006058
   -0.0000042403     0.0000058938     0.0000002194
    0.0000020597    -0.0000023636     0.0000018969
   -0.0000004425    -0.0000039342    -0.0000048883
   -0.0000031946    -0.0000018156     0.0000031684
    0.0000046730     0.0000067863    -0.0002716330
    0.0006187878     0.0001594540    -0.0011727585
   -0.0005922126    -0.0001554173    -0.0011657724
---------------------------------------------------
Net gradient:  3.073149e-10  5.588080e-11 -6.933989e-11
Net torque:    1.005652e-05 -3.788446e-06 -1.674504e-03

Total Dipole Moment: {1.583341, -0.091771, 0.001272} (|D| = 1.585999) a.u.


*** Displacement 84 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553     -0.004226
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65994 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0034979617    -680.1529147319   102.0001804559   -74.4589844259    -680.1529147319     0.36  
   2     0.0002456091      -0.0000013986   102.0001876272   -74.4590006565    -680.1529161304     0.33  
   3     0.0000819853      -0.0000013032   102.0001876563   -74.4589637462    -680.1529174336     0.33  
   4     0.0000658171      +0.0000000853   102.0001876419   -74.4590315423    -680.1529173483     0.36  
   5     0.0000156988      +0.0000000096   102.0001876301   -74.4589801295    -680.1529173388     0.37  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529173388 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000197} ANGS
DIPOLE MOMENT: {4.024449, -0.233188, -0.003094} (|D| = 4.031201) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000360822     0.0000131418     0.0000030994
   -0.0000002531     0.0000192205     0.0000205007
   -0.0000170421     0.0000353076    -0.0000226906
    0.0000180475    -0.0000338647    -0.0000004217
    0.0000307504     0.0000185265     0.0003565174
   -0.0000232353    -0.0000140087     0.0000102091
   -0.0000071370    -0.0000037140    -0.0000053578
    0.0000111319    -0.0000374483    -0.0000054833
   -0.0000052923    -0.0000141500    -0.0000037637
   -0.0000334940     0.0000012212    -0.0000071140
   -0.0000195891     0.0000034751    -0.0000131521
   -0.0000213320     0.0000223817    -0.0000003818
    0.0000138414    -0.0000311134     0.0000000519
    0.0000106048     0.0000120402    -0.0029365964
   -0.0000035865    -0.0000060499     0.0000020009
   -0.0000039550     0.0000053313    -0.0000009980
   -0.0000090834    -0.0000008204    -0.0000000475
   -0.0000041077     0.0000077389    -0.0000012010
    0.0000019228    -0.0000024571     0.0000018819
   -0.0000009755    -0.0000034969    -0.0000061116
   -0.0000029270    -0.0000025380     0.0000020009
    0.0000064498     0.0000110562     0.0002751280
   -0.0005961095    -0.0001627043     0.0011590584
    0.0006192881     0.0001629236     0.0011728711
---------------------------------------------------
Net gradient: -7.316202e-10 -1.252808e-09  9.683207e-12
Net torque:   -1.299252e-05 -1.978620e-05 -1.672802e-03

Total Dipole Moment: {1.583328, -0.091743, -0.001217} (|D| = 1.585984) a.u.


*** Displacement 85 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.849981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0017541158    -680.1521194044   101.9989316353   -74.4580461146    -680.1521194044     0.36  
   2     0.0002174358      -0.0008001505   102.0001874305   -74.4582005408    -680.1529195548     0.34  
   3     0.0003046114      -0.0000001310   102.0001874739   -74.4583826137    -680.1529196858     0.37  
   4     0.0000792814      -0.0000008009   102.0001874463   -74.4582272814    -680.1529204868     0.37  
   5     0.0000516307      +0.0000000390   102.0001874555   -74.4581947420    -680.1529204478     0.37  
   6     0.0000055427      -0.0000000989   102.0001874838   -74.4582393586    -680.1529205467     0.37  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529205467 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031506, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.024463, -0.233429, 0.000253} (|D| = 4.031227) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000348690     0.0000086455    -0.0000034120
    0.0000010735     0.0000201060    -0.0000000119
   -0.0000189901     0.0000361709    -0.0000063425
    0.0000074386    -0.0000507323     0.0000033754
    0.0000320475     0.0000232690    -0.0000062425
   -0.0001013153     0.0000121657     0.0000101652
    0.0000039528    -0.0000080429     0.0000155445
    0.0000083349    -0.0000477612    -0.0000077781
   -0.0000001517    -0.0000050999     0.0000029043
   -0.0000463950    -0.0000042519     0.0000060478
   -0.0016962271     0.0004772224    -0.0000133589
   -0.0000217438     0.0000218684    -0.0000000939
    0.0000179597    -0.0000305501    -0.0000020203
    0.0000243767     0.0000161560     0.0000018004
    0.0017540985    -0.0004828968     0.0000003591
   -0.0000036586     0.0000066835    -0.0000001579
   -0.0000096233    -0.0000001968     0.0000003977
   -0.0000033893     0.0000066733     0.0000008728
    0.0000035119    -0.0000002872     0.0000019901
   -0.0000000865    -0.0000037356    -0.0000044785
   -0.0000027022    -0.0000016635     0.0000027338
    0.0000047042     0.0000072183     0.0000017170
    0.0000050584    -0.0000031173    -0.0000006230
    0.0000068553     0.0000021544    -0.0000033888
---------------------------------------------------
Net gradient: -1.832876e-09 -1.992754e-09 -2.879808e-10
Net torque:    8.158377e-08 -1.084924e-05 -1.674349e-03

Total Dipole Moment: {1.583334, -0.091837, 0.000099} (|D| = 1.585995) a.u.


*** Displacement 86 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.839981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0016923882    -680.1545266724   102.0027065134   -74.4601116978    -680.1545266724     0.40  
   2     0.0004237023      +0.0016080542   102.0001877423   -74.4598517545    -680.1529186182     0.36  
   3     0.0006217179      +0.0000013775   102.0001877136   -74.4593673290    -680.1529172407     0.36  
   4     0.0000502808      -0.0000029651   102.0001877684   -74.4597554465    -680.1529202058     0.40  
   5     0.0000400996      +0.0000000388   102.0001877195   -74.4597651163    -680.1529201670     0.40  
   6     0.0000082184      -0.0000000829   102.0001877292   -74.4597413852    -680.1529202499     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529202499 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031534, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.024634, -0.233263, 0.000166} (|D| = 4.031388) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000353466     0.0000102507    -0.0000033481
    0.0000066065     0.0000195513     0.0000000245
   -0.0000129436     0.0000294184    -0.0000061644
    0.0000280037    -0.0000172234     0.0000036470
    0.0000292862     0.0000176548    -0.0000060942
    0.0000576867    -0.0000430280     0.0000102765
   -0.0000157463     0.0000011601     0.0000153495
    0.0000189712    -0.0000278132    -0.0000078923
   -0.0000037448    -0.0000077729     0.0000028749
   -0.0000448634     0.0000026009     0.0000060132
    0.0016799306    -0.0004794851    -0.0000143762
   -0.0000225557     0.0000209884     0.0000006295
    0.0000086851    -0.0000301558    -0.0000014851
    0.0000240222     0.0000161899     0.0000016572
   -0.0017860018     0.0004803793     0.0000011763
   -0.0000037466     0.0000064768    -0.0000003700
   -0.0000082732    -0.0000003458     0.0000003475
   -0.0000037521     0.0000066971     0.0000004198
    0.0000007900    -0.0000049536     0.0000019488
   -0.0000011268    -0.0000047305    -0.0000051163
   -0.0000036346    -0.0000028731     0.0000028962
    0.0000045299     0.0000073805     0.0000016986
    0.0000053864    -0.0000028132    -0.0000011665
    0.0000071413     0.0000024472    -0.0000029464
---------------------------------------------------
Net gradient: -2.572260e-09  8.129908e-10 -4.155298e-11
Net torque:   -6.445577e-07 -1.129126e-05 -1.670676e-03

Total Dipole Moment: {1.583401, -0.091772, 0.000065} (|D| = 1.586058) a.u.


*** Displacement 87 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.601669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0005932953    -680.1524109477   101.9994369810   -74.4591391110    -680.1524109477     0.40  
   2     0.0002409231      -0.0005125752   102.0001892151   -74.4591930863    -680.1529235229     0.40  
   3     0.0004369799      +0.0000002885   102.0001892800   -74.4593126572    -680.1529232344     0.40  
   4     0.0000406915      -0.0000005661   102.0001892654   -74.4592496246    -680.1529238005     0.41  
   5     0.0000322994      -0.0000001048   102.0001892755   -74.4592044937    -680.1529239053     0.40  
   6     0.0000047235      +0.0000002579   102.0001892855   -74.4592280093    -680.1529236474     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529236474 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021301, 0.000361} ANGS
DIPOLE MOMENT: {4.024254, -0.232011, 0.000167} (|D| = 4.030936) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000343202     0.0000100220    -0.0000033483
    0.0000014428     0.0000202394     0.0000000223
   -0.0000176266     0.0000380176    -0.0000061626
    0.0001800593    -0.0000750528     0.0000035924
    0.0000322799     0.0000196758    -0.0000060953
   -0.0001259438     0.0000300024     0.0000103167
   -0.0000143311    -0.0000285482     0.0000153537
   -0.0000094210    -0.0000455808    -0.0000078854
    0.0000041093    -0.0000015744     0.0000028739
   -0.0000476641    -0.0000035056     0.0000060191
    0.0004301481    -0.0004319604    -0.0000140911
   -0.0000215160     0.0000215909     0.0000006227
    0.0000239195    -0.0000236247    -0.0000015065
    0.0000245960     0.0000165854     0.0000016466
   -0.0004850363     0.0004429552     0.0000008964
   -0.0000035997     0.0000067061    -0.0000004904
   -0.0000094990    -0.0000001788     0.0000003475
   -0.0000036014     0.0000069236     0.0000005471
   -0.0000034466    -0.0000029817     0.0000019616
   -0.0000018149    -0.0000039210    -0.0000053400
   -0.0000043139    -0.0000020716     0.0000031248
    0.0000047759     0.0000074149     0.0000016990
    0.0000052014    -0.0000031987    -0.0000005758
    0.0000069615     0.0000020647    -0.0000035286
---------------------------------------------------
Net gradient: -4.909414e-10 -4.904616e-10 -3.273986e-11
Net torque:   -6.530585e-07 -1.129163e-05 -1.669741e-03

Total Dipole Moment: {1.583251, -0.091279, 0.000066} (|D| = 1.585880) a.u.


*** Displacement 88 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.611669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0006875674    -680.1523388330   101.9991629215   -74.4585536162    -680.1523388330     0.39  
   2     0.0002772503      -0.0005844820   102.0001860269   -74.4587184906    -680.1529233150     0.40  
   3     0.0004315025      +0.0000007287   102.0001859570   -74.4589270025    -680.1529225863     0.40  
   4     0.0000501105      -0.0000010693   102.0001859855   -74.4587398459    -680.1529236556     0.40  
   5     0.0000338552      -0.0000000731   102.0001860417   -74.4587493953    -680.1529237287     0.39  
   6     0.0000087485      +0.0000000727   102.0001859894   -74.4587476163    -680.1529236560     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529236560 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021274, 0.000361} ANGS
DIPOLE MOMENT: {4.024690, -0.234633, 0.000167} (|D| = 4.031524) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000359511     0.0000110136    -0.0000033507
    0.0000016354     0.0000183799     0.0000000227
   -0.0000135341     0.0000261572    -0.0000061606
   -0.0001458635     0.0000048592     0.0000036905
    0.0000305714     0.0000240497    -0.0000060973
    0.0000838334    -0.0000618260     0.0000102573
    0.0000030115     0.0000216437     0.0000153471
    0.0000362301    -0.0000252336    -0.0000078857
   -0.0000079067    -0.0000181282     0.0000028901
   -0.0000396559     0.0000032398     0.0000060156
   -0.0004717211     0.0004436066    -0.0000138416
   -0.0000217251     0.0000210783     0.0000006205
    0.0000041399    -0.0000394610    -0.0000014727
    0.0000244297     0.0000150007     0.0000016465
    0.0004769110    -0.0004568257     0.0000006124
   -0.0000037630     0.0000063879    -0.0000003691
   -0.0000095371    -0.0000004147     0.0000003490
   -0.0000037641     0.0000066057     0.0000004247
    0.0000064327    -0.0000015012     0.0000019374
    0.0000005662    -0.0000039961    -0.0000047326
   -0.0000019505    -0.0000021371     0.0000025024
    0.0000044372     0.0000076763     0.0000016993
    0.0000047552    -0.0000027204    -0.0000006966
    0.0000065146     0.0000025429    -0.0000034084
---------------------------------------------------
Net gradient: -1.788360e-09 -2.590924e-09  2.781712e-10
Net torque:   -6.441353e-07 -1.129421e-05 -1.675832e-03

Total Dipole Moment: {1.583423, -0.092311, 0.000066} (|D| = 1.586111) a.u.


*** Displacement 89 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669      0.004356
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0003434260    -680.1532166599   102.0006990182   -74.4590846471    -680.1532166599     0.40  
   2     0.0001380499      +0.0002922904   102.0001876349   -74.4590164818    -680.1529243694     0.40  
   3     0.0002415630      -0.0000000063   102.0001876090   -74.4588713386    -680.1529243757     0.40  
   4     0.0000263992      -0.0000003238   102.0001876576   -74.4589994665    -680.1529246995     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529246995 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000375} ANGS
DIPOLE MOMENT: {4.023232, -0.233564, 0.002099} (|D| = 4.030006) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000320488     0.0000034979    -0.0000030224
   -0.0000084532     0.0000167370    -0.0000009817
   -0.0000230405     0.0000275597    -0.0000004315
    0.0000172176    -0.0000474410     0.0000037762
    0.0000258399     0.0000216093    -0.0000081882
   -0.0000020662    -0.0000120520    -0.0000073213
   -0.0000062078    -0.0000001558     0.0000302792
    0.0000153852    -0.0000289302     0.0000207856
    0.0000085958     0.0000021525     0.0000135750
   -0.0000365095     0.0000030402     0.0000077997
   -0.0000152315     0.0000002142    -0.0001553390
   -0.0000200214     0.0000212968     0.0000001315
    0.0000156956    -0.0000342426    -0.0000130597
    0.0000266558     0.0000149080     0.0000002843
   -0.0000194462    -0.0000008549     0.0001105782
   -0.0000026734     0.0000063242    -0.0000021814
   -0.0000129525    -0.0000000382     0.0000004599
   -0.0000027934     0.0000063846     0.0000025378
   -0.0000030807    -0.0000003517     0.0000039616
   -0.0000016917    -0.0000028087    -0.0000032350
   -0.0000013658    -0.0000035408     0.0000018212
    0.0000057561     0.0000085837     0.0000017453
    0.0000035192    -0.0000037278     0.0000019694
    0.0000048204     0.0000018381    -0.0000059448
---------------------------------------------------
Net gradient:  5.968329e-10  2.428748e-09  3.042400e-11
Net torque:   -1.988022e-06 -1.434281e-05 -1.664887e-03

Total Dipole Moment: {1.582849, -0.091891, 0.000826} (|D| = 1.585514) a.u.


*** Displacement 90 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.005644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0002687919    -680.1529230081   102.0001847515   -74.4589980713    -680.1529230081     0.40  
   2     0.0000632991      -0.0000014023   102.0001876038   -74.4589739827    -680.1529244104     0.41  
   3     0.0001556000      +0.0000000098   102.0001876498   -74.4590384559    -680.1529244006     0.41  
   4     0.0000169019      -0.0000000295   102.0001876226   -74.4589709588    -680.1529244301     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529244301 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000347} ANGS
DIPOLE MOMENT: {4.024092, -0.232849, -0.001787} (|D| = 4.030824) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000367495     0.0000179583    -0.0000036231
   -0.0000040477     0.0000181432     0.0000010488
   -0.0000186138     0.0000340195    -0.0000118393
    0.0000194757    -0.0000411346     0.0000032768
    0.0000315165     0.0000226175    -0.0000040236
   -0.0000135363    -0.0000088506     0.0000278420
   -0.0000102676     0.0000020568     0.0000002362
    0.0000138114    -0.0000363818    -0.0000361113
   -0.0000068577    -0.0000248118    -0.0000077949
   -0.0000308819     0.0000024443     0.0000041210
   -0.0000258740     0.0000001532     0.0001272687
   -0.0000208126     0.0000213659     0.0000014538
    0.0000151999    -0.0000316050     0.0000106213
    0.0000255436     0.0000147535     0.0000030679
   -0.0000055439    -0.0000049080    -0.0001090623
   -0.0000040035     0.0000065461    -0.0000002749
   -0.0000098791    -0.0000006618     0.0000002037
   -0.0000039770     0.0000070415    -0.0000002772
    0.0000007269    -0.0000018520    -0.0000001263
    0.0000006597    -0.0000047320    -0.0000060070
   -0.0000046056    -0.0000003729     0.0000026604
    0.0000044363     0.0000084894     0.0000016498
    0.0000042973    -0.0000026176    -0.0000003839
    0.0000064845     0.0000023390    -0.0000039259
---------------------------------------------------
Net gradient:  6.835361e-10  4.656530e-11  4.041725e-10
Net torque:    4.764134e-07 -7.770102e-06 -1.668105e-03

Total Dipole Moment: {1.583188, -0.091609, -0.000703} (|D| = 1.585836) a.u.


*** Displacement 91 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.647817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0003520506    -680.1526574670   101.9998099495   -74.4586482291    -680.1526574670     0.40  
   2     0.0000457991      -0.0002663675   102.0001890050   -74.4587831331    -680.1529238345     0.40  
   3     0.0000814146      -0.0000000116   102.0001889281   -74.4586492261    -680.1529238461     0.41  
   4     0.0000205482      +0.0000000665   102.0001889345   -74.4587315141    -680.1529237796     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529237796 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031506, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.025931, -0.232438, 0.000827} (|D| = 4.032636) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000334287     0.0000091460    -0.0000037692
    0.0000088489     0.0000286355    -0.0000042637
    0.0000094639    -0.0000187077    -0.0000549208
    0.0000263351    -0.0000270098     0.0000040110
    0.0000274647     0.0000184483    -0.0000028902
   -0.0000190951    -0.0000065769     0.0000100496
   -0.0000120529    -0.0000057415     0.0000167932
    0.0000206767    -0.0000496002    -0.0000129336
    0.0000047667     0.0000027734     0.0000027416
   -0.0000627998    -0.0000103799     0.0000050041
   -0.0000278132    -0.0000085769    -0.0000133904
   -0.0004755840     0.0002637189     0.0004324074
    0.0000148157    -0.0000282865    -0.0000015834
    0.0000219060     0.0000184722     0.0000027448
   -0.0000025953    -0.0000046598     0.0000018407
    0.0004445308    -0.0002281735    -0.0004604791
   -0.0000479779     0.0000693430     0.0001445349
    0.0000195782    -0.0000182246    -0.0000622607
    0.0000019209    -0.0000030731     0.0000019666
   -0.0000011088    -0.0000040594    -0.0000058044
   -0.0000036504    -0.0000023893     0.0000033788
    0.0000054985     0.0000066868     0.0000016246
    0.0000059857    -0.0000034223    -0.0000011817
    0.0000074555     0.0000016564    -0.0000036192
---------------------------------------------------
Net gradient: -1.676053e-09 -8.099599e-10  6.715890e-10
Net torque:   -7.514655e-06 -1.268996e-05 -1.671135e-03

Total Dipole Moment: {1.583911, -0.091447, 0.000325} (|D| = 1.586549) a.u.


*** Displacement 92 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.657817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23577 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0006993959    -680.1534571340   102.0009427284   -74.4593768958    -680.1534571340     0.40  
   2     0.0001690087      +0.0005334479   102.0001862820   -74.4592024666    -680.1529236861     0.40  
   3     0.0003330607      +0.0000005138   102.0001863741   -74.4592536398    -680.1529231723     0.41  
   4     0.0000391202      -0.0000005568   102.0001863751   -74.4592866284    -680.1529237291     0.41  
   5     0.0000258371      -0.0000000567   102.0001863387   -74.4592299165    -680.1529237858     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529237858 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031534, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.023365, -0.233807, -0.000734} (|D| = 4.030153) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000384829     0.0000155249    -0.0000028182
    0.0000027316     0.0000117865     0.0000046011
   -0.0000438469     0.0000891950     0.0000425899
    0.0000158325    -0.0000380312     0.0000034526
    0.0000339644     0.0000200846    -0.0000089672
   -0.0000183227    -0.0000172304     0.0000108600
   -0.0000082919     0.0000036609     0.0000136160
    0.0000075719    -0.0000330562    -0.0000034980
   -0.0000137911    -0.0000225355     0.0000025498
   -0.0000276321     0.0000064015     0.0000063588
   -0.0000188880     0.0000011153    -0.0000153866
    0.0004249311    -0.0002144574    -0.0004235039
    0.0000154516    -0.0000297880    -0.0000009646
    0.0000262691     0.0000142682     0.0000015836
   -0.0000047871    -0.0000054264     0.0000006520
   -0.0004476022     0.0002384563     0.0004551258
    0.0000328192    -0.0000708801    -0.0001448529
   -0.0000272107     0.0000310216     0.0000618195
    0.0000018452    -0.0000026603     0.0000019296
   -0.0000012002    -0.0000040520    -0.0000056415
   -0.0000035518    -0.0000022088     0.0000031656
    0.0000034555     0.0000079494     0.0000016745
    0.0000050785    -0.0000022082    -0.0000017019
    0.0000066910     0.0000030698    -0.0000026445
---------------------------------------------------
Net gradient: -1.068180e-10 -5.071521e-10 -6.421164e-10
Net torque:    3.064399e-06 -1.212270e-05 -1.668686e-03

Total Dipole Moment: {1.582902, -0.091986, -0.000289} (|D| = 1.585572) a.u.


*** Displacement 93 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.198483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65994 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0001422513    -680.1529971723   102.0003303417   -74.4593314599    -680.1529971723     0.40  
   2     0.0000640948      +0.0000738024   102.0001891481   -74.4594804661    -680.1529233698     0.40  
   3     0.0001062837      +0.0000000167   102.0001891405   -74.4592551995    -680.1529233532     0.40  
   4     0.0000216670      +0.0000000196   102.0001891291   -74.4593652803    -680.1529233336     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529233336 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021301, 0.000361} ANGS
DIPOLE MOMENT: {4.024362, -0.233952, -0.000229} (|D| = 4.031156) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000324195     0.0000045466    -0.0000035799
    0.0000082031     0.0000238003    -0.0000001149
    0.0000379964    -0.0001325272    -0.0001349891
    0.0000205962    -0.0000322875     0.0000042494
    0.0000274969     0.0000137916    -0.0000014424
   -0.0000261923    -0.0000144046     0.0000104655
   -0.0000020512    -0.0000079551     0.0000173300
    0.0000285625    -0.0000366235    -0.0000105131
    0.0000060924     0.0000075594     0.0000019801
   -0.0000712660    -0.0000057408    -0.0000102439
   -0.0000215018     0.0000056138    -0.0000135282
    0.0001814652    -0.0004569238    -0.0004513069
    0.0000137259    -0.0000299187    -0.0000014645
    0.0000212031     0.0000168655     0.0000025442
   -0.0000037775    -0.0000062516     0.0000007914
   -0.0002350115     0.0005985426     0.0005252412
   -0.0000054703     0.0000079860     0.0000094260
   -0.0000287712     0.0000479073     0.0000580730
    0.0000017646    -0.0000026564     0.0000019300
   -0.0000007805    -0.0000042050    -0.0000053701
   -0.0000032919    -0.0000024006     0.0000030507
    0.0000060992     0.0000072697     0.0000017747
    0.0000052937    -0.0000034883     0.0000000292
    0.0000071941     0.0000015017    -0.0000043319
---------------------------------------------------
Net gradient: -1.404712e-09  1.317298e-09  4.276845e-10
Net torque:   -3.939324e-06 -8.444523e-06 -1.670569e-03

Total Dipole Moment: {1.583294, -0.092043, -0.000090} (|D| = 1.585967) a.u.


*** Displacement 94 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.208483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23577 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0009066371    -680.1522424848   101.9991451310   -74.4585160274    -680.1522424848     0.36  
   2     0.0001192785      -0.0006806281   102.0001861948   -74.4585246587    -680.1529231129     0.39  
   3     0.0002391449      -0.0000000032   102.0001862116   -74.4587547227    -680.1529231161     0.41  
   4     0.0000761112      -0.0000000806   102.0001862047   -74.4585848991    -680.1529231967     0.40  
   5     0.0000264002      -0.0000001322   102.0001862122   -74.4586063928    -680.1529233289     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529233289 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021274, 0.000361} ANGS
DIPOLE MOMENT: {4.024293, -0.233482, 0.000497} (|D| = 4.031061) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000333910     0.0000023736    -0.0000030890
   -0.0000085513     0.0000141353     0.0000002775
   -0.0000718756     0.0001860891     0.0001221814
    0.0000170684    -0.0000379788     0.0000030134
    0.0000235550     0.0000245837    -0.0000106835
   -0.0000205516    -0.0000208418     0.0000101640
   -0.0000016650    -0.0000040412     0.0000133865
    0.0000024598    -0.0000377190    -0.0000055222
    0.0000039349     0.0000084270     0.0000036897
   -0.0000163536     0.0000072497     0.0000220684
   -0.0000190225     0.0000105336    -0.0000144458
   -0.0002301503     0.0004954480     0.0004540198
    0.0000128943    -0.0000308308    -0.0000015719
    0.0000244875     0.0000193573     0.0000008062
   -0.0000043633    -0.0000066081     0.0000007176
    0.0002286013    -0.0005847035    -0.0005255186
   -0.0000100011    -0.0000077077    -0.0000090274
    0.0000213126    -0.0000317871    -0.0000579979
    0.0000007505    -0.0000020341     0.0000019739
   -0.0000002855    -0.0000049538    -0.0000032953
   -0.0000028043    -0.0000030172     0.0000012130
    0.0000046465     0.0000060184     0.0000016114
    0.0000054605    -0.0000037612    -0.0000004928
    0.0000070644     0.0000017691    -0.0000034787
---------------------------------------------------
Net gradient:  2.830489e-09  5.341171e-10 -1.902829e-10
Net torque:    2.155369e-06 -1.466859e-05 -1.670655e-03

Total Dipole Moment: {1.583267, -0.091858, 0.000196} (|D| = 1.585929) a.u.


*** Displacement 95 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.672816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65994 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0012203494    -680.1538690828   102.0015780960   -74.4597636065    -680.1538690828     0.40  
   2     0.0001154376      +0.0009476062   102.0001886801   -74.4595758974    -680.1529214766     0.40  
   3     0.0002120094      -0.0000000315   102.0001886761   -74.4595921702    -680.1529215081     0.40  
   4     0.0001068315      -0.0000002062   102.0001886276   -74.4595955155    -680.1529217143     0.40  
   5     0.0000224963      -0.0000001456   102.0001887132   -74.4596033407    -680.1529218600     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529218600 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000375} ANGS
DIPOLE MOMENT: {4.025515, -0.233787, -0.000411} (|D| = 4.032299) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000361645     0.0000128647    -0.0000031059
    0.0000121335     0.0000212283    -0.0000002394
   -0.0000265757     0.0000417183     0.0000314607
    0.0000230887    -0.0000286923     0.0000036493
    0.0000318704     0.0000206576    -0.0000074230
   -0.0000123081    -0.0000083530     0.0000116619
   -0.0000130683     0.0000015708     0.0000143200
    0.0000171341    -0.0000497402    -0.0000072586
   -0.0000053380    -0.0000087253     0.0000026560
   -0.0000562822    -0.0000004001     0.0000043399
   -0.0000274499    -0.0000092274    -0.0000142056
    0.0003925620    -0.0004632549    -0.0011757738
    0.0000149626    -0.0000283282    -0.0000011397
    0.0000248919     0.0000150627     0.0000020754
   -0.0000031094    -0.0000045088     0.0000007708
   -0.0004622380     0.0005346735     0.0012477458
   -0.0000177709     0.0000075809     0.0000081463
    0.0000570796    -0.0000536258    -0.0001141053
    0.0000029898    -0.0000034841     0.0000019104
   -0.0000015212    -0.0000034483    -0.0000069734
   -0.0000039396    -0.0000017742     0.0000043725
    0.0000047233     0.0000083141     0.0000016736
    0.0000052302    -0.0000026317    -0.0000011985
    0.0000067709     0.0000025246    -0.0000033592
---------------------------------------------------
Net gradient:  1.287597e-10  9.642857e-10  3.281877e-10
Net torque:   -1.791136e-06 -1.129135e-05 -1.668131e-03

Total Dipole Moment: {1.583747, -0.091978, -0.000162} (|D| = 1.586416) a.u.


*** Displacement 96 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.682816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0015474284    -680.1517105015   101.9984434726   -74.4581374692    -680.1517105015     0.40  
   2     0.0002151686      -0.0012105723   102.0001865731   -74.4584424960    -680.1529210737     0.41  
   3     0.0004292782      +0.0000000262   102.0001865851   -74.4584596319    -680.1529210476     0.41  
   4     0.0001585798      -0.0000007105   102.0001865247   -74.4582846028    -680.1529217581     0.41  
   5     0.0000422224      +0.0000001580   102.0001865607   -74.4584161159    -680.1529216001     0.41  
   6     0.0000117085      -0.0000001036   102.0001865141   -74.4583763845    -680.1529217037     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529217037 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000347} ANGS
DIPOLE MOMENT: {4.023870, -0.232475, 0.000833} (|D| = 4.030580) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000362672     0.0000112782    -0.0000036108
    0.0000019521     0.0000194824     0.0000001934
   -0.0000054322     0.0000295527    -0.0000434425
    0.0000163630    -0.0000380858     0.0000035580
    0.0000334687     0.0000213442    -0.0000049002
   -0.0000251143    -0.0000200332     0.0000087330
   -0.0000044854    -0.0000027053     0.0000163936
    0.0000077230    -0.0000292031    -0.0000083438
   -0.0000053678    -0.0000132315     0.0000032051
   -0.0000423702    -0.0000034247     0.0000080113
   -0.0000164466     0.0000076748    -0.0000135828
   -0.0004265512     0.0004954292     0.0011603575
    0.0000139104    -0.0000315645    -0.0000018263
    0.0000251878     0.0000148284     0.0000011658
   -0.0000042177    -0.0000065226     0.0000007492
    0.0004459475    -0.0005114213    -0.0012331808
   -0.0000005915    -0.0000079202    -0.0000069410
   -0.0000641750     0.0000661453     0.0001151665
    0.0000015396    -0.0000021967     0.0000019842
   -0.0000005427    -0.0000043279    -0.0000044459
   -0.0000031373    -0.0000023007     0.0000026113
    0.0000042097     0.0000073908     0.0000017355
    0.0000049327    -0.0000027855    -0.0000008878
    0.0000069311     0.0000025964    -0.0000027024
---------------------------------------------------
Net gradient:  7.882949e-10 -4.627852e-10  7.587893e-11
Net torque:    1.808716e-06 -1.181600e-05 -1.673006e-03

Total Dipole Moment: {1.583100, -0.091462, 0.000328} (|D| = 1.585740) a.u.


*** Displacement 97 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.453835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23576 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0009362346    -680.1542527360   102.0021821063   -74.4600255073    -680.1542527360     0.40  
   2     0.0002107533      +0.0013327727   102.0001880674   -74.4596593870    -680.1529199633     0.40  
   3     0.0004008481      +0.0000002314   102.0001879976   -74.4596909219    -680.1529197319     0.40  
   4     0.0000990614      -0.0000005399   102.0001880540   -74.4598093527    -680.1529202718     0.41  
   5     0.0000390840      -0.0000000373   102.0001880711   -74.4597087406    -680.1529203090     0.41  
   6     0.0000150229      -0.0000000523   102.0001881108   -74.4597463932    -680.1529203613     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529203613 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031506, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.024754, -0.234024, 0.000127} (|D| = 4.031552) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000349936     0.0000111314    -0.0000033115
    0.0000036791     0.0000422476     0.0000000582
   -0.0000616657     0.0000145879    -0.0000061446
    0.0000203489    -0.0000352544     0.0000037947
    0.0000296940     0.0000213263    -0.0000060486
   -0.0000220367    -0.0000134213     0.0000103778
   -0.0000074509    -0.0000018004     0.0000152367
    0.0000158117    -0.0000445798    -0.0000078962
   -0.0000015539    -0.0000073697     0.0000027866
   -0.0000634771     0.0000003122     0.0000059444
   -0.0000212265     0.0000029367    -0.0000140970
   -0.0016917932    -0.0000464289     0.0000010772
    0.0000137004    -0.0000307122    -0.0000012849
    0.0000234352     0.0000171371     0.0000019474
   -0.0000038114    -0.0000058070     0.0000007444
   -0.0000455689     0.0000062754    -0.0000090842
    0.0018070928     0.0000650204     0.0000000059
   -0.0000456873     0.0000065450     0.0000090808
    0.0000019951    -0.0000026150     0.0000019334
   -0.0000008734    -0.0000038536    -0.0000055399
   -0.0000033318    -0.0000020864     0.0000031248
    0.0000050381     0.0000077401     0.0000016730
    0.0000055295    -0.0000032736    -0.0000006584
    0.0000071573     0.0000019437    -0.0000037200
---------------------------------------------------
Net gradient: -9.485599e-10  1.304675e-09  1.249935e-10
Net torque:   -1.130572e-06 -1.130867e-05 -1.668335e-03

Total Dipole Moment: {1.583448, -0.092071, 0.000050} (|D| = 1.586122) a.u.


*** Displacement 98 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.463835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0022390717    -680.1514678440   101.9979347867   -74.4579118691    -680.1514678440     0.40  
   2     0.0002006771      -0.0014516110   102.0001872602   -74.4583493822    -680.1529194550     0.35  
   3     0.0002947696      -0.0000001343   102.0001872499   -74.4582365274    -680.1529195893     0.35  
   4     0.0001542825      -0.0000007671   102.0001872145   -74.4581892427    -680.1529203565     0.41  
   5     0.0000396461      +0.0000000613   102.0001872148   -74.4582731766    -680.1529202951     0.41  
   6     0.0000156131      -0.0000001232   102.0001871808   -74.4582321239    -680.1529204183     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529204183 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031534, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.024416, -0.232393, 0.000167} (|D| = 4.031121) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000362611     0.0000124770    -0.0000033498
    0.0000045097    -0.0000024135     0.0000000235
    0.0000325718     0.0000515898    -0.0000061630
    0.0000167637    -0.0000330949     0.0000036406
    0.0000340392     0.0000225380    -0.0000060986
   -0.0000215322    -0.0000152364     0.0000102873
   -0.0000056810    -0.0000035330     0.0000153523
    0.0000116085    -0.0000318428    -0.0000078893
   -0.0000053985    -0.0000139328     0.0000028808
   -0.0000300192    -0.0000033366     0.0000060197
   -0.0000212583     0.0000028439    -0.0000139655
    0.0016198477     0.0000884377     0.0000003697
    0.0000138110    -0.0000311889    -0.0000014955
    0.0000246694     0.0000145597     0.0000016493
   -0.0000033787    -0.0000060548     0.0000007536
    0.0000383187     0.0000066823     0.0000083642
   -0.0017977717    -0.0000644721     0.0000006156
    0.0000383595     0.0000069035    -0.0000083205
    0.0000019065    -0.0000023842     0.0000019494
   -0.0000006093    -0.0000039705    -0.0000050108
   -0.0000031182    -0.0000021122     0.0000027946
    0.0000042791     0.0000074518     0.0000016982
    0.0000050318    -0.0000025870    -0.0000013028
    0.0000067905     0.0000026771    -0.0000028026
---------------------------------------------------
Net gradient:  1.093371e-09  9.403831e-10  3.039458e-10
Net torque:   -6.374184e-07 -1.128648e-05 -1.675671e-03

Total Dipole Moment: {1.583315, -0.091430, 0.000066} (|D| = 1.585953) a.u.


*** Displacement 99 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.325160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23576 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0011574872    -680.1537132736   102.0014805511   -74.4592308170    -680.1537132736     0.40  
   2     0.0001212622      +0.0007893728   102.0001881006   -74.4590280373    -680.1529239009     0.40  
   3     0.0001822811      -0.0000000534   102.0001881786   -74.4590650831    -680.1529239543     0.41  
   4     0.0000542794      -0.0000001922   102.0001881075   -74.4590639045    -680.1529241465     0.41  
   5     0.0000145391      -0.0000000991   102.0001881306   -74.4590613595    -680.1529242455     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529242455 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021301, 0.000361} ANGS
DIPOLE MOMENT: {4.024916, -0.231204, 0.000167} (|D| = 4.031551) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000375967     0.0000132853    -0.0000033494
    0.0000169969     0.0000239770     0.0000000207
   -0.0002156587    -0.0000164173    -0.0000061312
    0.0000174622    -0.0000396060     0.0000036372
    0.0000441646     0.0000398696    -0.0000060980
   -0.0000142164    -0.0000069256     0.0000102868
   -0.0000159368    -0.0000011344     0.0000153567
    0.0000257711    -0.0000730941    -0.0000078903
   -0.0000107763    -0.0000150430     0.0000028808
   -0.0000864751    -0.0000159397     0.0000060226
   -0.0000244523    -0.0000001460    -0.0000139648
   -0.0000122471    -0.0002204534     0.0000006255
    0.0000125306    -0.0000316782    -0.0000014915
    0.0000265722     0.0000143083     0.0000016543
   -0.0000049570    -0.0000051547     0.0000007544
    0.0000667335     0.0000146165     0.0000076504
    0.0000565835     0.0003053749     0.0000003404
    0.0000667397     0.0000148366    -0.0000076216
    0.0000021375    -0.0000025649     0.0000019484
   -0.0000006426    -0.0000031925    -0.0000056656
   -0.0000031476    -0.0000013386     0.0000034472
    0.0000045029     0.0000080699     0.0000016981
    0.0000044784    -0.0000034580    -0.0000001931
    0.0000062394     0.0000018102    -0.0000039177
---------------------------------------------------
Net gradient: -7.576020e-10  1.913149e-09  4.584055e-10
Net torque:   -6.409121e-07 -1.129736e-05 -1.666481e-03

Total Dipole Moment: {1.583511, -0.090962, 0.000066} (|D| = 1.586122) a.u.


*** Displacement 100 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.335160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0003232907    -680.1527943419   101.9998429687   -74.4588904721    -680.1527943419     0.40  
   2     0.0001061361      -0.0001296347   102.0001872411   -74.4589157411    -680.1529239766     0.41  
   3     0.0002191579      +0.0000001524   102.0001872463   -74.4588307539    -680.1529238243     0.40  
   4     0.0000234309      -0.0000001757   102.0001872790   -74.4589542831    -680.1529239999     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529239999 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021274, 0.000361} ANGS
DIPOLE MOMENT: {4.023768, -0.235545, 0.000167} (|D| = 4.030656) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000284766    -0.0000025860    -0.0000033458
   -0.0000258893     0.0000132102     0.0000000260
    0.0001954968     0.0000785996    -0.0000061927
    0.0000166751    -0.0000367457     0.0000036429
    0.0000209063     0.0000152617    -0.0000060962
   -0.0000210215    -0.0000177198     0.0000102861
    0.0000000129    -0.0000079541     0.0000153476
   -0.0000009214     0.0000000320    -0.0000078855
    0.0000196914     0.0000108532     0.0000028787
   -0.0000026353     0.0000044195     0.0000060161
   -0.0000207216     0.0000069041    -0.0000139652
   -0.0000317441     0.0002746642     0.0000006217
    0.0000138825    -0.0000300928    -0.0000014962
    0.0000220032     0.0000191148     0.0000016504
   -0.0000058677    -0.0000056899     0.0000007540
   -0.0000723664    -0.0000047840    -0.0000121446
   -0.0000784481    -0.0003067021     0.0000003549
   -0.0000723756    -0.0000045652     0.0000122237
    0.0000005389    -0.0000017054     0.0000019538
    0.0000000082    -0.0000051991    -0.0000030206
   -0.0000025066    -0.0000033341     0.0000007999
    0.0000050866     0.0000055036     0.0000016958
    0.0000049765    -0.0000033747     0.0000003535
    0.0000067426     0.0000018910    -0.0000044584
---------------------------------------------------
Net gradient:  1.050795e-10  7.911343e-10 -1.632424e-10
Net torque:   -6.380710e-07 -1.128376e-05 -1.675575e-03

Total Dipole Moment: {1.583060, -0.092670, 0.000066} (|D| = 1.585770) a.u.


*** Displacement 101 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.006318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23577 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0001623166    -680.1529883331   102.0003580657   -74.4590389097    -680.1529883331     0.40  
   2     0.0000994270      +0.0000640569   102.0001876527   -74.4589302630    -680.1529242762     0.40  
   3     0.0002021774      +0.0000002392   102.0001876617   -74.4591168898    -680.1529240370     0.40  
   4     0.0000069677      -0.0000000213   102.0001876171   -74.4589815265    -680.1529240583     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529240583 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000375} ANGS
DIPOLE MOMENT: {4.024657, -0.232969, 0.001760} (|D| = 4.031395) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000363703     0.0000151149    -0.0000036320
    0.0000035146     0.0000194792    -0.0000093259
   -0.0000110673     0.0000332927    -0.0000130053
    0.0000178834    -0.0000350553     0.0000031101
    0.0000350283     0.0000265613    -0.0000059726
   -0.0000215954    -0.0000137938     0.0000110117
   -0.0000064857    -0.0000005507     0.0000171474
    0.0000137830    -0.0000375335    -0.0000081460
   -0.0000061058    -0.0000187677     0.0000035940
   -0.0000493311    -0.0000021732     0.0000159971
   -0.0000216686     0.0000032141    -0.0000130116
   -0.0000199140     0.0000175702    -0.0002729874
    0.0000132487    -0.0000322535    -0.0000020180
    0.0000241959     0.0000145968     0.0000014273
   -0.0000036876    -0.0000059709     0.0000008697
    0.0001395008     0.0000176856     0.0000108847
   -0.0000101575     0.0000004730     0.0002572894
   -0.0001487253    -0.0000022152     0.0000086802
    0.0000024373    -0.0000024359     0.0000019648
   -0.0000006298    -0.0000034149    -0.0000055669
   -0.0000032882    -0.0000014891     0.0000036881
    0.0000046965     0.0000081808     0.0000017359
    0.0000050517    -0.0000029396    -0.0000006398
    0.0000069443     0.0000024237    -0.0000030948
---------------------------------------------------
Net gradient: -1.763286e-09 -9.796201e-10  4.078091e-11
Net torque:    2.579536e-06 -1.108894e-05 -1.671001e-03

Total Dipole Moment: {1.583410, -0.091656, 0.000693} (|D| = 1.586061) a.u.


*** Displacement 102 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160     -0.003682
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23577 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0002829715    -680.1529242491   102.0001876765   -74.4589816327    -680.1529242491     0.40  
   2     0.0000406460      +0.0000000947   102.0001876349   -74.4590012717    -680.1529241544     0.40  
   3     0.0000492886      -0.0000000431   102.0001876066   -74.4589608375    -680.1529241975     0.40  
   4     0.0000254634      -0.0000000101   102.0001876193   -74.4590020716    -680.1529242076     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529242076 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000347} ANGS
DIPOLE MOMENT: {4.024313, -0.234000, -0.001462} (|D| = 4.031110) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000317815    -0.0000026761    -0.0000030590
    0.0000001916     0.0000190093     0.0000093707
   -0.0000186243     0.0000309707     0.0000003320
    0.0000175507    -0.0000347285     0.0000041838
    0.0000236485     0.0000153731    -0.0000061909
   -0.0000218380    -0.0000196508     0.0000097016
   -0.0000029626    -0.0000089111     0.0000135617
    0.0000124481    -0.0000358767    -0.0000076159
    0.0000088775     0.0000185752     0.0000021212
   -0.0000418214    -0.0000009329    -0.0000040230
   -0.0000194204     0.0000086800    -0.0000150218
   -0.0000204669     0.0000219623     0.0002761004
    0.0000126934    -0.0000297217    -0.0000010280
    0.0000239815     0.0000181009     0.0000018457
   -0.0000035087    -0.0000067796     0.0000006296
   -0.0001470376    -0.0000039611    -0.0000116936
   -0.0000110667    -0.0000003600    -0.0002565834
    0.0001402620     0.0000168378    -0.0000092537
    0.0000016288    -0.0000025466     0.0000019352
   -0.0000004988    -0.0000048432    -0.0000041076
   -0.0000028662    -0.0000030257     0.0000015960
    0.0000050769     0.0000061150     0.0000016627
    0.0000051660    -0.0000033875    -0.0000005192
    0.0000068055     0.0000017778    -0.0000039445
---------------------------------------------------
Net gradient:  3.484112e-10  6.318827e-10 -1.698962e-10
Net torque:   -4.696807e-06 -1.159997e-05 -1.672798e-03

Total Dipole Moment: {1.583274, -0.092062, -0.000575} (|D| = 1.585949) a.u.


*** Displacement 103 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.647227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0003322191    -680.1526556849   101.9998079815   -74.4586782305    -680.1526556849     0.40  
   2     0.0001222966      -0.0002679741   102.0001889257   -74.4587034207    -680.1529236590     0.41  
   3     0.0002586916      +0.0000000929   102.0001889657   -74.4588374804    -680.1529235660     0.41  
   4     0.0000212128      -0.0000002921   102.0001889372   -74.4586986816    -680.1529238581     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529238581 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031506, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.025891, -0.232713, -0.000279} (|D| = 4.032612) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000362752     0.0000134819    -0.0000030836
    0.0000106155     0.0000267446     0.0000041317
    0.0000002875    -0.0000174733     0.0000428306
    0.0000200683    -0.0000328422     0.0000025423
    0.0000331549     0.0000172891    -0.0000094568
   -0.0000146619    -0.0000147240     0.0000098025
   -0.0000098759    -0.0000004735     0.0000142855
    0.0000183537    -0.0000380866    -0.0000028231
   -0.0000069282    -0.0000198299     0.0000032711
   -0.0000554480     0.0000013400     0.0000075187
   -0.0000221135     0.0000005853    -0.0000142947
   -0.0004783899     0.0002660410    -0.0004397155
    0.0000151212    -0.0000294253    -0.0000019869
    0.0000241487     0.0000161271    -0.0000000586
   -0.0000040918    -0.0000057574     0.0000007180
    0.0000194134    -0.0000187490     0.0000630865
   -0.0000476866     0.0000690135    -0.0001427370
    0.0004477654    -0.0002308789     0.0004663979
    0.0000011175    -0.0000024848     0.0000020098
   -0.0000006603    -0.0000046270    -0.0000044393
   -0.0000032663    -0.0000023385     0.0000029816
    0.0000035122     0.0000065929     0.0000018280
    0.0000054752    -0.0000025408    -0.0000016418
    0.0000078122     0.0000030153    -0.0000011665
---------------------------------------------------
Net gradient: -1.300121e-09 -4.123974e-10  1.318489e-10
Net torque:    7.090334e-06 -1.249179e-05 -1.676561e-03

Total Dipole Moment: {1.583895, -0.091556, -0.000110} (|D| = 1.586539) a.u.


*** Displacement 104 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.657227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23577 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0006995172    -680.1534576934   102.0009433504   -74.4593445779    -680.1534576934     0.40  
   2     0.0001821545      +0.0005340586   102.0001863657   -74.4592748408    -680.1529236348     0.40  
   3     0.0003877829      +0.0000005274   102.0001863389   -74.4590921865    -680.1529231074     0.41  
   4     0.0000316815      -0.0000007302   102.0001862935   -74.4592933896    -680.1529238376     0.40  
   5     0.0000201886      +0.0000000280   102.0001863460   -74.4592366325    -680.1529238096     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529238096 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031534, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.023420, -0.234354, 0.001087} (|D| = 4.030239) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000371538     0.0000095861    -0.0000038947
    0.0000054454     0.0000118411    -0.0000045796
   -0.0000441556     0.0000856382    -0.0000548931
    0.0000110546    -0.0000401033     0.0000037939
    0.0000356828     0.0000214399    -0.0000032469
   -0.0000191066    -0.0000253809     0.0000096739
   -0.0000024821     0.0000014217     0.0000171145
    0.0000064816    -0.0000259394    -0.0000122534
   -0.0000102782    -0.0000159043     0.0000032478
   -0.0000367484     0.0000068929     0.0000057300
   -0.0000147383     0.0000113724    -0.0000125013
    0.0004237484    -0.0002143463     0.0004242116
    0.0000141532    -0.0000306970    -0.0000020641
    0.0000256021     0.0000146470     0.0000016349
   -0.0000045637    -0.0000069840     0.0000008646
   -0.0000264732     0.0000304199    -0.0000628688
    0.0000327338    -0.0000705041     0.0001455748
   -0.0004469296     0.0002382760    -0.0004535320
    0.0000015440    -0.0000023272     0.0000019719
   -0.0000005207    -0.0000045848    -0.0000041925
   -0.0000032014    -0.0000026984     0.0000022700
    0.0000034150     0.0000072762     0.0000017289
    0.0000051217    -0.0000023007    -0.0000016208
    0.0000070610     0.0000029570    -0.0000021696
---------------------------------------------------
Net gradient: -6.601717e-10 -2.100035e-09 -1.389021e-10
Net torque:   -4.198721e-06 -1.062831e-05 -1.672663e-03

Total Dipole Moment: {1.582923, -0.092201, 0.000428} (|D| = 1.585606) a.u.


*** Displacement 105 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.198592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65994 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0001423414    -680.1529969607   102.0003301451   -74.4593379804    -680.1529969607     0.40  
   2     0.0000919630      +0.0000736622   102.0001891221   -74.4594632453    -680.1529232984     0.40  
   3     0.0001543320      -0.0000000562   102.0001891254   -74.4592991750    -680.1529233546     0.40  
   4     0.0000161827      +0.0000001315   102.0001891442   -74.4593491564    -680.1529232232     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529232232 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021301, 0.000361} ANGS
DIPOLE MOMENT: {4.024335, -0.233333, 0.000565} (|D| = 4.031094) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000347935     0.0000136546    -0.0000031218
    0.0000050606     0.0000232438     0.0000001538
    0.0000372189    -0.0001285820     0.0001226041
    0.0000227501    -0.0000301462     0.0000030219
    0.0000280851     0.0000134789    -0.0000107620
   -0.0000263253    -0.0000073146     0.0000101087
   -0.0000073672    -0.0000046072     0.0000133799
    0.0000304170    -0.0000410560    -0.0000052602
   -0.0000013745    -0.0000089976     0.0000037933
   -0.0000592643    -0.0000033758     0.0000223188
   -0.0000243054    -0.0000033700    -0.0000143907
    0.0001824545    -0.0004574015     0.0004524481
    0.0000150135    -0.0000297339    -0.0000015327
    0.0000223778     0.0000156444     0.0000007273
   -0.0000038006    -0.0000049956     0.0000007170
   -0.0000295460     0.0000480901    -0.0000566484
   -0.0000050590     0.0000075197    -0.0000087283
   -0.0002359422     0.0005992325    -0.0005264338
    0.0000020656    -0.0000028490     0.0000019666
   -0.0000011798    -0.0000036575    -0.0000063841
   -0.0000036842    -0.0000017496     0.0000042793
    0.0000056725     0.0000081527     0.0000016306
    0.0000051508    -0.0000033588     0.0000001300
    0.0000067873     0.0000021782    -0.0000040176
---------------------------------------------------
Net gradient: -1.085415e-09 -5.655673e-10 -3.408036e-11
Net torque:    2.687010e-06 -1.412289e-05 -1.668597e-03

Total Dipole Moment: {1.583283, -0.091800, 0.000222} (|D| = 1.585942) a.u.


*** Displacement 106 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.208592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23577 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0009066009    -680.1522423922   101.9991449911   -74.4584997907    -680.1522423922     0.40  
   2     0.0001366845      -0.0006808945   102.0001862133   -74.4585644956    -680.1529232867     0.40  
   3     0.0001443468      +0.0000000492   102.0001862039   -74.4586568845    -680.1529232375     0.40  
   4     0.0000599599      -0.0000001687   102.0001862283   -74.4586242533    -680.1529234062     0.40  
   5     0.0000216775      -0.0000000750   102.0001861901   -74.4585849245    -680.1529234812     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529234812 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021274, 0.000361} ANGS
DIPOLE MOMENT: {4.024114, -0.233043, -0.000186} (|D| = 4.030856) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000357456     0.0000109056    -0.0000035985
   -0.0000159153     0.0000130056    -0.0000002066
   -0.0000742765     0.0001916803    -0.0001344966
    0.0000159886    -0.0000374815     0.0000043075
    0.0000226148     0.0000224890    -0.0000014876
   -0.0000234496    -0.0000176122     0.0000104650
   -0.0000046877    -0.0000038127     0.0000172911
   -0.0000019189    -0.0000368295    -0.0000102921
   -0.0000030808    -0.0000097839     0.0000020434
    0.0000074802     0.0000100549    -0.0000100909
   -0.0000165707     0.0000090518    -0.0000135266
   -0.0002286984     0.0004963852    -0.0004518275
    0.0000134636    -0.0000317148    -0.0000013863
    0.0000264390     0.0000180901     0.0000025494
   -0.0000043429    -0.0000064721     0.0000007852
    0.0000204489    -0.0000320311     0.0000593188
   -0.0000097888    -0.0000087880     0.0000096784
    0.0002275950    -0.0005842185     0.0005234555
    0.0000009430    -0.0000019433     0.0000019294
   -0.0000003463    -0.0000044302    -0.0000039456
   -0.0000028458    -0.0000026568     0.0000015505
    0.0000038897     0.0000069483     0.0000017767
    0.0000047075    -0.0000029129    -0.0000006848
    0.0000066064     0.0000020775    -0.0000036075
---------------------------------------------------
Net gradient:  3.836731e-10  9.243828e-10  1.529152e-10
Net torque:   -3.703417e-06 -7.834343e-06 -1.671605e-03

Total Dipole Moment: {1.583196, -0.091685, -0.000073} (|D| = 1.585849) a.u.


*** Displacement 107 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.684414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0003170902    -680.1526573522   101.9998369507   -74.4582780074    -680.1526573522     0.39  
   2     0.0001037408      -0.0002642429   102.0001865252   -74.4584745575    -680.1529215952     0.40  
   3     0.0001995825      -0.0000001528   102.0001865312   -74.4583208461    -680.1529217480     0.40  
   4     0.0000430932      -0.0000000144   102.0001865309   -74.4583383176    -680.1529217623     0.41  
   5     0.0000155440      +0.0000000094   102.0001865532   -74.4584005882    -680.1529217529     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529217529 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000375} ANGS
DIPOLE MOMENT: {4.024129, -0.232739, -0.000367} (|D| = 4.030854) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000344528     0.0000057135    -0.0000031698
    0.0000075105     0.0000218665    -0.0000003037
   -0.0000010043     0.0000297792     0.0000310629
    0.0000176586    -0.0000363830     0.0000034431
    0.0000324287     0.0000224023    -0.0000074323
   -0.0000267437    -0.0000234740     0.0000115658
   -0.0000015821    -0.0000067583     0.0000145230
    0.0000025392    -0.0000307851    -0.0000072060
    0.0000017348     0.0000031052     0.0000027765
   -0.0000563537    -0.0000144103     0.0000043875
   -0.0000152997     0.0000111233    -0.0000140382
   -0.0004283494     0.0004989046    -0.0011630803
    0.0000129889    -0.0000312199    -0.0000014706
    0.0000233437     0.0000165668     0.0000016334
   -0.0000027686    -0.0000073268     0.0000007811
   -0.0000645233     0.0000655387    -0.0001139858
    0.0000005386    -0.0000080050     0.0000079902
    0.0004473152    -0.0005125734     0.0012353192
    0.0000019167    -0.0000024336     0.0000019385
   -0.0000005844    -0.0000045359    -0.0000044194
   -0.0000030859    -0.0000027140     0.0000021235
    0.0000051596     0.0000069368     0.0000017116
    0.0000054803    -0.0000032729    -0.0000009123
    0.0000072264     0.0000019539    -0.0000032375
---------------------------------------------------
Net gradient: -8.279429e-10 -1.485611e-09  4.019077e-10
Net torque:   -2.396967e-06 -1.165724e-05 -1.672032e-03

Total Dipole Moment: {1.583202, -0.091566, -0.000144} (|D| = 1.585848) a.u.


*** Displacement 108 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.674414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0015347531    -680.1541337425   102.0019270132   -74.4598642887    -680.1541337425     0.40  
   2     0.0002259773      +0.0012126111   102.0001886077   -74.4594965450    -680.1529211314     0.41  
   3     0.0004409331      +0.0000001556   102.0001886932   -74.4596076058    -680.1529209758     0.38  
   4     0.0001515643      -0.0000005205   102.0001886848   -74.4596679925    -680.1529214963     0.40  
   5     0.0000416179      -0.0000001910   102.0001886887   -74.4595589913    -680.1529216873     0.41  
   6     0.0000116310      +0.0000000008   102.0001886299   -74.4596047349    -680.1529216865     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529216865 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000347} ANGS
DIPOLE MOMENT: {4.025277, -0.234294, 0.000827} (|D| = 4.032090) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000341949     0.0000080464    -0.0000036152
    0.0000073278     0.0000203309     0.0000001953
   -0.0000251471     0.0000351044    -0.0000435423
    0.0000193263    -0.0000317439     0.0000035339
    0.0000296774     0.0000215010    -0.0000048970
   -0.0000179095    -0.0000130311     0.0000087286
   -0.0000059365    -0.0000038721     0.0000164319
    0.0000177052    -0.0000439221    -0.0000083788
    0.0000005666    -0.0000016012     0.0000032100
   -0.0000540905     0.0000018761     0.0000079633
   -0.0000233480     0.0000032967    -0.0000135577
    0.0003899608    -0.0004624329     0.0011720310
    0.0000132452    -0.0000302411    -0.0000018559
    0.0000232711     0.0000170487     0.0000011282
   -0.0000033512    -0.0000060139     0.0000007498
    0.0000572782    -0.0000531555     0.0001145060
   -0.0000177417     0.0000077330    -0.0000072557
   -0.0004607192     0.0005337396    -0.0012437370
    0.0000020464    -0.0000026971     0.0000019846
   -0.0000006502    -0.0000041200    -0.0000049737
   -0.0000032522    -0.0000020844     0.0000031668
    0.0000050042     0.0000073273     0.0000017393
    0.0000052620    -0.0000032394    -0.0000004174
    0.0000072803     0.0000021492    -0.0000031376
---------------------------------------------------
Net gradient:  3.873009e-11 -1.417765e-09  3.595784e-10
Net torque:    1.839002e-06 -1.180631e-05 -1.672207e-03

Total Dipole Moment: {1.583654, -0.092177, 0.000325} (|D| = 1.586334) a.u.


*** Displacement 109 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.904027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0014845451    -680.1515872778   101.9982709265   -74.4580069596    -680.1515872778     0.40  
   2     0.0001206322      -0.0013334035   102.0001880823   -74.4582745032    -680.1529206813     0.41  
   3     0.0002533863      -0.0000000098   102.0001880997   -74.4583861345    -680.1529206912     0.41  
   4     0.0001187086      -0.0000001307   102.0001880728   -74.4581751709    -680.1529208219     0.41  
   5     0.0000227459      -0.0000000382   102.0001880751   -74.4582655162    -680.1529208601     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529208601 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031506, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.022929, -0.233319, 0.000152} (|D| = 4.029689) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000335649     0.0000130110    -0.0000032860
   -0.0000014371     0.0000198306     0.0000000255
   -0.0000150797     0.0000230402    -0.0000060426
   -0.0001027396    -0.0000183488     0.0000040589
    0.0000265477     0.0000253663    -0.0000060860
   -0.0000170069    -0.0000138262     0.0000103292
    0.0000106563    -0.0000147882     0.0000151886
    0.0000072229    -0.0000422130    -0.0000077806
   -0.0000006110    -0.0000031951     0.0000027768
   -0.0000456693    -0.0000044902     0.0000060542
   -0.0000189001     0.0000221023    -0.0000141190
   -0.0000237126     0.0000222930    -0.0000020281
   -0.0014145495     0.0003876059     0.0000017408
    0.0000219340     0.0000177778     0.0000021630
   -0.0000067915    -0.0000097455     0.0000007596
   -0.0000036292     0.0000073862     0.0000001107
   -0.0000087963    -0.0000001037     0.0000003886
   -0.0000027391     0.0000067316     0.0000023612
    0.0015826716    -0.0004551513    -0.0000012513
   -0.0000189359     0.0000051360     0.0000019424
   -0.0000209186     0.0000067170    -0.0000044057
    0.0000059648     0.0000072536     0.0000016615
    0.0000057106    -0.0000037870    -0.0000003054
    0.0000072444     0.0000013951    -0.0000042567
---------------------------------------------------
Net gradient:  7.473161e-10 -2.355672e-09 -4.230821e-10
Net torque:   -9.888230e-07 -1.179512e-05 -1.662034e-03

Total Dipole Moment: {1.582730, -0.091794, 0.000060} (|D| = 1.585390) a.u.


*** Displacement 110 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.894027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23577 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65994 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0030189245    -680.1543784778   102.0022768868   -74.4599955233    -680.1543784778     0.40  
   2     0.0002355307      +0.0014582769   102.0001871259   -74.4596901782    -680.1529202009     0.36  
   3     0.0004069376      -0.0000000266   102.0001872492   -74.4597159074    -680.1529202275     0.41  
   4     0.0001653218      -0.0000004401   102.0001871601   -74.4596672931    -680.1529206676     0.40  
   5     0.0000567296      -0.0000002279   102.0001871900   -74.4597803846    -680.1529208956     0.41  
   6     0.0000075785      -0.0000000632   102.0001871425   -74.4597241475    -680.1529209587     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529209587 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031534, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.025678, -0.233188, 0.000162} (|D| = 4.032426) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000377288     0.0000119687    -0.0000033559
    0.0000063662     0.0000204468     0.0000000227
   -0.0000144379     0.0000363650    -0.0000061597
    0.0001538806    -0.0000648960     0.0000034570
    0.0000323738     0.0000200695    -0.0000060923
   -0.0000174837    -0.0000124495     0.0000102949
   -0.0000183736     0.0000144555     0.0000153198
    0.0000128992    -0.0000397677    -0.0000078860
   -0.0000063649    -0.0000124815     0.0000028797
   -0.0000470936    -0.0000009822     0.0000060175
   -0.0000279410    -0.0000052742    -0.0000139558
   -0.0000217041     0.0000220191     0.0000006163
    0.0014603633    -0.0004595948    -0.0000043764
    0.0000246072     0.0000155982     0.0000016495
   -0.0000064010    -0.0000011723     0.0000007412
   -0.0000036178     0.0000062104    -0.0000005277
   -0.0000088640    -0.0000003570     0.0000003480
   -0.0000036171     0.0000064276     0.0000005888
   -0.0016015046     0.0004599574     0.0000051771
    0.0000177900    -0.0000130835    -0.0000113862
    0.0000148168    -0.0000111150     0.0000090352
    0.0000044788     0.0000080068     0.0000016996
    0.0000051698    -0.0000028072    -0.0000009267
    0.0000069289     0.0000024551    -0.0000031803
---------------------------------------------------
Net gradient:  2.144896e-11 -7.812024e-10  2.286436e-10
Net torque:   -6.336725e-07 -1.127366e-05 -1.671195e-03

Total Dipole Moment: {1.583811, -0.091742, 0.000064} (|D| = 1.586466) a.u.


*** Displacement 111 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.026634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0009960353    -680.1524128587   101.9993902444   -74.4591193509    -680.1524128587     0.40  
   2     0.0000833424      -0.0005105005   102.0001882196   -74.4592008960    -680.1529233593     0.41  
   3     0.0000906780      -0.0000001790   102.0001882118   -74.4592276034    -680.1529235383     0.41  
   4     0.0000445203      -0.0000000376   102.0001881909   -74.4592429836    -680.1529235758     0.40  
   5     0.0000145157      +0.0000000435   102.0001882282   -74.4591909434    -680.1529235324     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529235324 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021301, 0.000361} ANGS
DIPOLE MOMENT: {4.025955, -0.232649, 0.000162} (|D| = 4.032671) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000446429     0.0000195140    -0.0000033525
    0.0000027160     0.0000198790     0.0000000241
   -0.0000168636     0.0000321784    -0.0000061693
   -0.0001697964    -0.0000051000     0.0000039799
    0.0000361243     0.0000250129    -0.0000060970
   -0.0000188578    -0.0000113951     0.0000102874
   -0.0000106774    -0.0000206656     0.0000153842
    0.0000028401    -0.0000387409    -0.0000078865
   -0.0000121571    -0.0000306446     0.0000028826
   -0.0000390701    -0.0000003087     0.0000060168
   -0.0000281187     0.0000077258    -0.0000139655
   -0.0000227447     0.0000207702     0.0000006167
    0.0004966340    -0.0004608288    -0.0000026119
    0.0000241568     0.0000157784     0.0000016531
   -0.0000020426    -0.0000063773     0.0000007492
   -0.0000039914     0.0000068516     0.0000002273
   -0.0000082974    -0.0000006540     0.0000003475
   -0.0000039913     0.0000070681    -0.0000001669
   -0.0004530075     0.0004670413     0.0000031705
    0.0000845137    -0.0000282954    -0.0000190877
    0.0000816558    -0.0000263493     0.0000164080
    0.0000037378     0.0000075055     0.0000016986
    0.0000054182    -0.0000026125    -0.0000015192
    0.0000071754     0.0000026474    -0.0000025891
---------------------------------------------------
Net gradient: -1.052703e-09  4.507372e-10  2.685808e-10
Net torque:   -6.394338e-07 -1.129835e-05 -1.671542e-03

Total Dipole Moment: {1.583920, -0.091530, 0.000064} (|D| = 1.586563) a.u.


*** Displacement 112 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.016634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23576 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65993 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0010278737    -680.1524849773   101.9996847412   -74.4586644835    -680.1524849773     0.40  
   2     0.0001161455      -0.0004384631   102.0001871284   -74.4588509244    -680.1529234405     0.41  
   3     0.0002363503      +0.0000000309   102.0001870396   -74.4586873858    -680.1529234096     0.40  
   4     0.0000732748      -0.0000002191   102.0001871399   -74.4587788902    -680.1529236286     0.41  
   5     0.0000290699      -0.0000000537   102.0001870817   -74.4587567291    -680.1529236824     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529236824 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021274, 0.000361} ANGS
DIPOLE MOMENT: {4.022909, -0.232693, 0.000172} (|D| = 4.029633) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000319222     0.0000237544    -0.0000033518
   -0.0000028090     0.0000188930     0.0000000225
   -0.0000150252     0.0000392678    -0.0000061549
    0.0002159593    -0.0000671601     0.0000032975
    0.0000279922     0.0000205606    -0.0000060963
   -0.0000196012    -0.0000055516     0.0000102876
   -0.0000057202     0.0000250124     0.0000153293
    0.0000226064    -0.0000459862    -0.0000078964
   -0.0000110983    -0.0000251053     0.0000028834
   -0.0000300940     0.0000004059     0.0000060196
   -0.0000209477    -0.0000078336    -0.0000139658
   -0.0000199028     0.0000209796     0.0000006180
   -0.0004766284     0.0003981033    -0.0000003541
    0.0000251777     0.0000144813     0.0000016469
   -0.0000080549    -0.0000035712     0.0000007590
   -0.0000047668     0.0000071844     0.0000015465
   -0.0000088116    -0.0000006322     0.0000003476
   -0.0000047671     0.0000073999    -0.0000014857
    0.0004609878    -0.0004752257     0.0000007093
   -0.0000853338     0.0000221549     0.0000072813
   -0.0000874983     0.0000239199    -0.0000090385
    0.0000049601     0.0000092048     0.0000017019
    0.0000048452    -0.0000027605    -0.0000004393
    0.0000066065     0.0000025036    -0.0000036674
---------------------------------------------------
Net gradient: -1.890001e-09 -7.897355e-10  1.832576e-10
Net torque:   -6.301325e-07 -1.128354e-05 -1.664100e-03

Total Dipole Moment: {1.582722, -0.091548, 0.000068} (|D| = 1.585368) a.u.


*** Displacement 113 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634      0.000817
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0005179360    -680.1531451210   102.0004408452   -74.4590216008    -680.1531451210     0.36  
   2     0.0001044606      +0.0002210808   102.0001876091   -74.4590026615    -680.1529240402     0.41  
   3     0.0001760267      -0.0000000278   102.0001875775   -74.4589010599    -680.1529240679     0.40  
   4     0.0000301916      -0.0000000896   102.0001876097   -74.4590246210    -680.1529241575     0.41  
   5     0.0000137598      -0.0000000215   102.0001875931   -74.4589830788    -680.1529241790     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529241790 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000375} ANGS
DIPOLE MOMENT: {4.024787, -0.233358, 0.001556} (|D| = 4.031547) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000351747     0.0000090664    -0.0000005194
    0.0000052711     0.0000197505     0.0000000500
   -0.0000142257     0.0000338002    -0.0000061373
    0.0000130248    -0.0000283038    -0.0000030098
    0.0000339693     0.0000202713    -0.0000067295
   -0.0000266725    -0.0000181388     0.0000081750
   -0.0000094784    -0.0000066244     0.0000187254
    0.0000120973    -0.0000324474    -0.0000053615
   -0.0000028426    -0.0000106656     0.0000019585
   -0.0000457449     0.0000010080     0.0000059975
   -0.0000148145     0.0000011388    -0.0000121598
   -0.0000220166     0.0000220742     0.0000006412
    0.0000208708    -0.0000312053    -0.0002617363
    0.0000251849     0.0000151227     0.0000015487
   -0.0000019135    -0.0000065720     0.0000027146
   -0.0000037481     0.0000062212    -0.0000003212
   -0.0000088723    -0.0000004855     0.0000003410
   -0.0000037507     0.0000064606     0.0000003701
   -0.0000024563    -0.0000009697     0.0002412570
   -0.0001349643     0.0000390268     0.0000040601
    0.0001301662    -0.0000460724     0.0000125464
    0.0000039792     0.0000073681     0.0000016793
    0.0000050004    -0.0000025857    -0.0000012766
    0.0000067620     0.0000027632    -0.0000028139
---------------------------------------------------
Net gradient:  3.057219e-10  1.506913e-09 -4.237892e-10
Net torque:   -4.477475e-07 -9.412807e-06 -1.677115e-03

Total Dipole Moment: {1.583461, -0.091810, 0.000612} (|D| = 1.586120) a.u.


*** Displacement 114 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.009183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0003529684    -680.1529209613   102.0001830675   -74.4589790037    -680.1529209613     0.40  
   2     0.0000324523      -0.0000031800   102.0001876803   -74.4590077542    -680.1529241413     0.40  
   3     0.0000728216      -0.0000000616   102.0001876467   -74.4589331029    -680.1529242029     0.41  
   4     0.0000202797      +0.0000000584   102.0001876809   -74.4590033782    -680.1529241445     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529241445 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000347} ANGS
DIPOLE MOMENT: {4.024656, -0.233827, -0.001421} (|D| = 4.031443) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000328817     0.0000010920    -0.0000057897
    0.0000086580     0.0000207922     0.0000000729
   -0.0000138665     0.0000286047    -0.0000060490
    0.0000181937    -0.0000349558     0.0000102555
    0.0000304494     0.0000212931    -0.0000053204
   -0.0000209615    -0.0000204575     0.0000126165
   -0.0000025706    -0.0000058287     0.0000112267
    0.0000127749    -0.0000357658    -0.0000103860
    0.0000050538     0.0000105786     0.0000035100
   -0.0000615220    -0.0000039309     0.0000057798
   -0.0000193409     0.0000087070    -0.0000163128
   -0.0000230024     0.0000210736     0.0000009903
    0.0000086949    -0.0000283932     0.0002661981
    0.0000228118     0.0000173428     0.0000022927
   -0.0000035376    -0.0000067927    -0.0000013084
   -0.0000029119     0.0000063308    -0.0000016793
   -0.0000091483     0.0000003720     0.0000003185
   -0.0000030544     0.0000066468     0.0000013691
    0.0000061707    -0.0000042366    -0.0002380098
    0.0001321948    -0.0000466574    -0.0000169975
   -0.0001361078     0.0000392432    -0.0000098134
    0.0000052469     0.0000065482     0.0000016776
    0.0000056943    -0.0000033331    -0.0000010110
    0.0000072015     0.0000017249    -0.0000036305
---------------------------------------------------
Net gradient:  2.554137e-09 -1.811321e-09 -3.724908e-11
Net torque:    1.801603e-06 -1.324263e-05 -1.672618e-03

Total Dipole Moment: {1.583409, -0.091994, -0.000559} (|D| = 1.586080) a.u.


*** Displacement 115 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.622696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0002678759    -680.1530456574   102.0003539244   -74.4591483124    -680.1530456574     0.40  
   2     0.0000934905      +0.0001216993   102.0001860153   -74.4589909419    -680.1529239581     0.40  
   3     0.0002019258      +0.0000000825   102.0001860364   -74.4592268848    -680.1529238756     0.41  
   4     0.0000130441      -0.0000001725   102.0001860108   -74.4590902225    -680.1529240482     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529240482 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031506, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.025295, -0.233125, -0.000189} (|D| = 4.032040) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000390696     0.0000218429    -0.0000069067
   -0.0000007934     0.0000200347    -0.0000002145
   -0.0000161900     0.0000371069    -0.0000071659
    0.0000189049    -0.0001505908     0.0000958894
    0.0000342074     0.0000253038    -0.0000060734
   -0.0000346889    -0.0000173219     0.0000055158
   -0.0000011859     0.0000003416     0.0000195339
    0.0000211638    -0.0000466653    -0.0000082504
   -0.0000070090    -0.0000321570     0.0000044371
   -0.0000354524    -0.0000034847     0.0000066851
   -0.0000314427     0.0000167466    -0.0000039741
   -0.0000209553     0.0000228870    -0.0000000375
   -0.0002905803     0.0001300728    -0.0002314734
    0.0000255462     0.0000151048     0.0000011040
   -0.0000021884    -0.0000073433    -0.0000005937
   -0.0000040582     0.0000065971     0.0000006846
   -0.0000096935    -0.0000008992     0.0000004351
   -0.0000039614     0.0000066208    -0.0000000956
   -0.0000131826     0.0000813284    -0.0001309144
    0.0003105096    -0.0001206887     0.0002253483
    0.0000070644    -0.0000130171     0.0000378507
    0.0000040236     0.0000081933     0.0000017626
    0.0000044419    -0.0000027202    -0.0000003026
    0.0000064523     0.0000027074    -0.0000032445
---------------------------------------------------
Net gradient:  1.531460e-09 -1.114770e-10 -3.356090e-10
Net torque:    2.067768e-07 -1.050969e-05 -1.675783e-03

Total Dipole Moment: {1.583661, -0.091718, -0.000074} (|D| = 1.586314) a.u.


*** Displacement 116 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.612696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0004361289    -680.1526818363   101.9998544622   -74.4588027933    -680.1526818363     0.40  
   2     0.0001126221      -0.0002422152   102.0001893232   -74.4590045825    -680.1529240514     0.41  
   3     0.0002421888      +0.0000002540   102.0001892831   -74.4587467890    -680.1529237975     0.41  
   4     0.0000283378      -0.0000002697   102.0001893084   -74.4588856145    -680.1529240672     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529240672 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031534, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.023765, -0.234021, 0.000503} (|D| = 4.030564) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000301239    -0.0000069494     0.0000001587
    0.0000098718     0.0000196041     0.0000002567
   -0.0000161160     0.0000253382    -0.0000051739
    0.0000146323     0.0000802260    -0.0000879972
    0.0000280538     0.0000163748    -0.0000061125
   -0.0000109214    -0.0000225490     0.0000150724
   -0.0000054552    -0.0000088895     0.0000108914
    0.0000020210    -0.0000216636    -0.0000075386
    0.0000053324     0.0000243228     0.0000013063
   -0.0000611977     0.0000020539     0.0000053663
   -0.0000031736     0.0000022973    -0.0000240942
   -0.0000241491     0.0000197524     0.0000013098
    0.0003231287    -0.0001985878     0.0002317855
    0.0000219497     0.0000178421     0.0000021815
   -0.0000055950    -0.0000062394     0.0000021501
   -0.0000026498     0.0000062109    -0.0000025037
   -0.0000083342     0.0000006214     0.0000002579
   -0.0000027617     0.0000066288     0.0000020012
    0.0000138976    -0.0000842782     0.0001346068
   -0.0003143829     0.0001147016    -0.0002384942
   -0.0000135378     0.0000089110    -0.0000324180
    0.0000052330     0.0000058502     0.0000016332
    0.0000062543    -0.0000033413    -0.0000016631
    0.0000077766     0.0000017625    -0.0000029825
---------------------------------------------------
Net gradient:  4.930494e-10 -2.219799e-10 -1.850289e-10
Net torque:   -2.523896e-06 -1.172060e-05 -1.670974e-03

Total Dipole Moment: {1.583059, -0.092070, 0.000198} (|D| = 1.585734) a.u.


*** Displacement 117 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.874396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23577 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0006339221    -680.1526063654   101.9997070499   -74.4585023612    -680.1526063654     0.40  
   2     0.0000928042      -0.0003166099   102.0001843772   -74.4584638960    -680.1529229753     0.40  
   3     0.0001531052      +0.0000002397   102.0001843673   -74.4586561688    -680.1529227356     0.41  
   4     0.0000429884      -0.0000005323   102.0001843459   -74.4585165599    -680.1529232679     0.40  
   5     0.0000136070      +0.0000003203   102.0001843736   -74.4585332465    -680.1529229476     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529229476 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021301, 0.000361} ANGS
DIPOLE MOMENT: {4.023895, -0.233563, 0.000624} (|D| = 4.030668) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000345189     0.0000029187    -0.0000038252
    0.0000058759     0.0000203050    -0.0000000107
   -0.0000173878     0.0000310660    -0.0000065202
    0.0000149786    -0.0001654856     0.0001051395
    0.0000324038     0.0000211758    -0.0000061847
   -0.0000304199    -0.0000251270     0.0000035486
    0.0000006194    -0.0000000559     0.0000150250
    0.0000189406    -0.0000417929    -0.0000082904
    0.0000000319     0.0000031870     0.0000042154
   -0.0000536706    -0.0000030283     0.0000062726
   -0.0000321602     0.0000133218    -0.0000004637
   -0.0000229158     0.0000210438     0.0000005168
    0.0001432728    -0.0006732351     0.0005925418
    0.0000233105     0.0000169551     0.0000016210
   -0.0000023487    -0.0000063758     0.0000020814
   -0.0000031752     0.0000066312    -0.0000006967
   -0.0000085880     0.0000002153     0.0000003857
   -0.0000032727     0.0000068364     0.0000007702
    0.0000114784    -0.0000274231     0.0000454498
   -0.0001133877     0.0007416486    -0.0006734386
   -0.0000155883     0.0000518417    -0.0000757290
    0.0000046418     0.0000063545     0.0000017010
    0.0000055626    -0.0000031179    -0.0000012527
    0.0000072799     0.0000021423    -0.0000028569
---------------------------------------------------
Net gradient:  1.177938e-10  1.692134e-09 -3.441252e-11
Net torque:    5.243907e-06 -1.411910e-05 -1.675202e-03

Total Dipole Moment: {1.583110, -0.091890, 0.000245} (|D| = 1.585774) a.u.


*** Displacement 118 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.864396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65994 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0017107316    -680.1537990015   102.0014782312   -74.4595871909    -680.1537990015     0.40  
   2     0.0001815090      +0.0008762660   102.0001908643   -74.4594274677    -680.1529227355     0.39  
   3     0.0003649365      +0.0000003383   102.0001909233   -74.4595119690    -680.1529223972     0.40  
   4     0.0000939672      -0.0000004372   102.0001908974   -74.4593792504    -680.1529228344     0.41  
   5     0.0000294290      +0.0000000579   102.0001908408   -74.4594773208    -680.1529227765     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529227765 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021274, 0.000361} ANGS
DIPOLE MOMENT: {4.025136, -0.233525, -0.000240} (|D| = 4.031904) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000344066     0.0000118941    -0.0000029514
    0.0000082002     0.0000210868     0.0000000603
   -0.0000100272     0.0000293219    -0.0000057878
    0.0000262956     0.0000881015    -0.0000983431
    0.0000257434     0.0000216960    -0.0000060029
   -0.0000092855    -0.0000071351     0.0000170686
   -0.0000046045    -0.0000072393     0.0000158903
    0.0000082930    -0.0000378403    -0.0000075013
    0.0000020929     0.0000019707     0.0000015425
   -0.0000605175    -0.0000044734     0.0000057567
   -0.0000130667     0.0000034265    -0.0000273836
   -0.0000219959     0.0000213996     0.0000008652
   -0.0001203853     0.0006156915    -0.0006062852
    0.0000236363     0.0000159859     0.0000017903
   -0.0000066794    -0.0000059288    -0.0000005614
   -0.0000032451     0.0000063137    -0.0000015779
   -0.0000101393     0.0000001543     0.0000003008
   -0.0000031985     0.0000065898     0.0000014971
   -0.0000077768     0.0000226130    -0.0000413786
    0.0001144351    -0.0007539059     0.0006739020
    0.0000095515    -0.0000562847     0.0000816098
    0.0000062657     0.0000085214     0.0000016912
    0.0000051245    -0.0000036041     0.0000002946
    0.0000068768     0.0000016453    -0.0000044962
---------------------------------------------------
Net gradient:  1.062202e-10  5.539160e-10 -1.889244e-10
Net torque:   -8.035323e-06 -8.577585e-06 -1.665137e-03

Total Dipole Moment: {1.583598, -0.091875, -0.000094} (|D| = 1.586261) a.u.


*** Displacement 119 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.664424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23577 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0003266707    -680.1531209321   102.0004550011   -74.4596947907    -680.1531209321     0.40  
   2     0.0001203049      +0.0001991906   102.0001880636   -74.4594711955    -680.1529217415     0.41  
   3     0.0002163662      +0.0000001392   102.0001880778   -74.4597503945    -680.1529216023     0.40  
   4     0.0000368409      -0.0000001568   102.0001880756   -74.4595956370    -680.1529217591     0.40  
   5     0.0000154133      -0.0000001390   102.0001880591   -74.4596017842    -680.1529218981     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529218981 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000375} ANGS
DIPOLE MOMENT: {4.024557, -0.232787, 0.000062} (|D| = 4.031284) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000247907    -0.0000030099    -0.0000011034
    0.0000083573     0.0000197432    -0.0000000190
   -0.0000125816     0.0000297000    -0.0000061654
    0.0000225783    -0.0000402343     0.0000375176
    0.0000288676     0.0000169764    -0.0000065370
   -0.0000184505    -0.0000191876     0.0000085355
   -0.0000079701    -0.0000069155     0.0000178009
    0.0000123820    -0.0000312385    -0.0000083777
    0.0000076120     0.0000162668     0.0000024711
   -0.0000574924     0.0000010379     0.0000060325
   -0.0000198291    -0.0000077025    -0.0000141434
   -0.0000223888     0.0000213406     0.0000005236
   -0.0001859371     0.0005967848    -0.0011876295
    0.0000240414     0.0000161457     0.0000015949
   -0.0000025972    -0.0000064125     0.0000010723
   -0.0000033783     0.0000062633    -0.0000009721
   -0.0000090408     0.0000001285     0.0000003582
   -0.0000033640     0.0000064617     0.0000010955
    0.0000091385    -0.0000170936     0.0000116427
    0.0002247052    -0.0006818227     0.0012477984
   -0.0000366618     0.0000769021    -0.0001091590
    0.0000049370     0.0000066546     0.0000016895
    0.0000052280    -0.0000030677    -0.0000009740
    0.0000070549     0.0000022800    -0.0000030518
---------------------------------------------------
Net gradient:  1.390185e-09  7.187174e-10  3.577294e-10
Net torque:   -1.725818e-06 -1.197620e-05 -1.676746e-03

Total Dipole Moment: {1.583370, -0.091585, 0.000024} (|D| = 1.586017) a.u.


*** Displacement 120 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.674424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0023520919    -680.1516487088   101.9983635962   -74.4581128559    -680.1516487088     0.40  
   2     0.0002232101      -0.0012723308   102.0001871965   -74.4585049105    -680.1529210396     0.41  
   3     0.0004478067      +0.0000003576   102.0001871615   -74.4582966362    -680.1529206820     0.36  
   4     0.0001181508      -0.0000010842   102.0001872110   -74.4583915395    -680.1529217662     0.40  
   5     0.0000241978      +0.0000001689   102.0001872840   -74.4583742601    -680.1529215972     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529215972 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000347} ANGS
DIPOLE MOMENT: {4.024623, -0.233799, 0.000457} (|D| = 4.031408) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000438097     0.0000176296    -0.0000058533
   -0.0000073106     0.0000184601    -0.0000000390
   -0.0000188984     0.0000344191    -0.0000063419
    0.0000076820    -0.0000161038    -0.0000310120
    0.0000388085     0.0000294908    -0.0000058085
   -0.0000274000    -0.0000126156     0.0000116465
   -0.0000085000    -0.0000008064     0.0000138147
    0.0000188243    -0.0000393522    -0.0000074173
   -0.0000084189    -0.0000340966     0.0000035760
   -0.0000274193    -0.0000020063     0.0000063276
   -0.0000217824     0.0000076511    -0.0000131100
   -0.0000210037     0.0000214066    -0.0000002480
    0.0002097212    -0.0006452028     0.0011705132
    0.0000243781     0.0000169291     0.0000007738
   -0.0000024300    -0.0000058814     0.0000004563
   -0.0000044265     0.0000071515     0.0000010756
   -0.0000094041    -0.0000007617     0.0000004201
   -0.0000041128     0.0000070916    -0.0000002128
   -0.0000046055     0.0000107761    -0.0000072678
   -0.0002224798     0.0006610668    -0.0012446186
    0.0000299823    -0.0000817175     0.0001148740
    0.0000034159     0.0000070348     0.0000017712
    0.0000047209    -0.0000029607    -0.0000002934
    0.0000068459     0.0000023969    -0.0000030266
---------------------------------------------------
Net gradient: -3.151855e-09 -1.008553e-09 -1.127237e-10
Net torque:    7.311444e-07 -9.634584e-06 -1.673292e-03

Total Dipole Moment: {1.583396, -0.091983, 0.000180} (|D| = 1.586066) a.u.


*** Displacement 121 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.629188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65994 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0009640210    -680.1536774261   102.0012579252   -74.4592568318    -680.1536774261     0.40  
   2     0.0001211252      +0.0007534581   102.0001861530   -74.4589993199    -680.1529239681     0.41  
   3     0.0002277552      +0.0000003734   102.0001861599   -74.4590934284    -680.1529235946     0.40  
   4     0.0000386730      -0.0000006207   102.0001861818   -74.4591148071    -680.1529242153     0.40  
   5     0.0000139634      +0.0000000144   102.0001861493   -74.4590687500    -680.1529242009     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529242009 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031506, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.025444, -0.233591, 0.000841} (|D| = 4.032216) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000404433     0.0000218226    -0.0000003574
    0.0000087950     0.0000211635     0.0000001720
   -0.0000163760     0.0000361284    -0.0000053019
    0.0000243969    -0.0001587088    -0.0000895125
    0.0000313698     0.0000197199    -0.0000062928
   -0.0000334188    -0.0000243693     0.0000148259
    0.0000003989     0.0000010145     0.0000125965
    0.0000101742    -0.0000451452    -0.0000075759
   -0.0000119353    -0.0000246590     0.0000017586
   -0.0000461021    -0.0000007932     0.0000056506
   -0.0000220004     0.0000256757    -0.0000230121
   -0.0000226366     0.0000225487     0.0000009570
   -0.0002826513     0.0001255405     0.0002096251
    0.0000256955     0.0000146393     0.0000017742
   -0.0000046309    -0.0000076847     0.0000022096
   -0.0000032015     0.0000059498    -0.0000010182
   -0.0000088836    -0.0000006001     0.0000002955
   -0.0000031791     0.0000062637     0.0000008710
   -0.0000160469     0.0000823963     0.0001362920
    0.0000101746    -0.0000178870    -0.0000350472
    0.0003034632    -0.0001115518    -0.0002163327
    0.0000041226     0.0000081348     0.0000016681
    0.0000051645    -0.0000024011    -0.0000014646
    0.0000068636     0.0000028037    -0.0000027808
---------------------------------------------------
Net gradient: -3.937669e-10  1.276028e-09  1.790941e-10
Net torque:   -4.251285e-06 -1.109214e-05 -1.672611e-03

Total Dipole Moment: {1.583719, -0.091901, 0.000331} (|D| = 1.586384) a.u.


*** Displacement 122 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.619188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65994 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0004285893    -680.1526865929   101.9998609169   -74.4587869331    -680.1526865929     0.40  
   2     0.0000860576      -0.0002374474   102.0001891520   -74.4590149783    -680.1529240404     0.41  
   3     0.0001744425      +0.0000001155   102.0001891135   -74.4587685541    -680.1529239249     0.40  
   4     0.0000422870      -0.0000000370   102.0001891770   -74.4588863332    -680.1529239619     0.40  
   5     0.0000193718      -0.0000000216   102.0001891629   -74.4588936869    -680.1529239835     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529239835 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031534, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.023579, -0.232701, -0.000444} (|D| = 4.030302) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000334470     0.0000097545    -0.0000064722
   -0.0000017848     0.0000185034    -0.0000001149
   -0.0000143448     0.0000333523    -0.0000069920
    0.0000114031     0.0000851540     0.0000966260
    0.0000304793     0.0000211514    -0.0000059000
   -0.0000125508    -0.0000043647     0.0000058389
   -0.0000116308    -0.0000065848     0.0000184036
    0.0000121628    -0.0000297758    -0.0000082119
   -0.0000019947    -0.0000100815     0.0000040561
   -0.0000363412     0.0000010634     0.0000063562
   -0.0000164301    -0.0000139977    -0.0000047645
   -0.0000208805     0.0000215458     0.0000005852
    0.0003127586    -0.0001894144    -0.0002204510
    0.0000245463     0.0000152300     0.0000017769
   -0.0000034668    -0.0000045504    -0.0000006874
   -0.0000044336     0.0000067680     0.0000006264
   -0.0000091105    -0.0000006102     0.0000003780
   -0.0000045554     0.0000069812    -0.0000006192
    0.0000190494    -0.0000862455    -0.0001317845
   -0.0000108091     0.0000087772     0.0000276977
   -0.0003117882     0.0001096887     0.0002261252
    0.0000047973     0.0000081957     0.0000017154
    0.0000048859    -0.0000029116    -0.0000005339
    0.0000065893     0.0000023709    -0.0000036539
---------------------------------------------------
Net gradient: -2.464061e-09 -2.337442e-10  3.794458e-10
Net torque:    2.531968e-06 -1.128794e-05 -1.672740e-03

Total Dipole Moment: {1.582985, -0.091551, -0.000175} (|D| = 1.585631) a.u.


*** Displacement 123 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.869582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23577 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0006366959    -680.1526058229   101.9997067412   -74.4585098866    -680.1526058229     0.40  
   2     0.0000809638      -0.0003170313   102.0001843639   -74.4585050586    -680.1529228543     0.40  
   3     0.0001657644      +0.0000000993   102.0001843189   -74.4585111059    -680.1529227550     0.39  
   4     0.0000368849      -0.0000005015   102.0001843835   -74.4585861225    -680.1529232565     0.39  
   5     0.0000119931      +0.0000003017   102.0001843735   -74.4585210790    -680.1529229548     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529229548 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021301, 0.000361} ANGS
DIPOLE MOMENT: {4.023882, -0.233132, -0.000278} (|D| = 4.030630) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000369982     0.0000118676    -0.0000029210
    0.0000046181     0.0000200109     0.0000000529
   -0.0000175992     0.0000349161    -0.0000058087
    0.0000151446    -0.0001668786    -0.0000981943
    0.0000338323     0.0000206690    -0.0000060102
   -0.0000307780    -0.0000214160     0.0000170340
   -0.0000025207     0.0000020860     0.0000156963
    0.0000162654    -0.0000418844    -0.0000074923
   -0.0000080103    -0.0000145266     0.0000015612
   -0.0000437020    -0.0000005556     0.0000057781
   -0.0000309813     0.0000116516    -0.0000274112
   -0.0000224348     0.0000215889     0.0000007014
    0.0001406504    -0.0006717127    -0.0005948581
    0.0000247159     0.0000153220     0.0000016505
   -0.0000028930    -0.0000060011    -0.0000005845
   -0.0000038085     0.0000065971     0.0000001937
   -0.0000081064    -0.0000003486     0.0000003113
   -0.0000037030     0.0000068187    -0.0000001302
    0.0000118403    -0.0000271462    -0.0000417397
   -0.0000130206     0.0000509126     0.0000731004
   -0.0001128536     0.0007405951     0.0006714488
    0.0000039842     0.0000072371     0.0000016952
    0.0000052728    -0.0000025350    -0.0000016418
    0.0000070886     0.0000027329    -0.0000024318
---------------------------------------------------
Net gradient: -4.202761e-10  8.048630e-10  1.122244e-10
Net torque:   -6.711243e-06 -8.200071e-06 -1.674943e-03

Total Dipole Moment: {1.583105, -0.091720, -0.000109} (|D| = 1.585760) a.u.


*** Displacement 124 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.859582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65993 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0017082853    -680.1537951718   102.0014720832   -74.4595704349    -680.1537951718     0.40  
   2     0.0001403403      +0.0008725736   102.0001907988   -74.4594664766    -680.1529225982     0.40  
   3     0.0002452925      +0.0000001519   102.0001908602   -74.4594056351    -680.1529224463     0.41  
   4     0.0000845341      -0.0000005617   102.0001908589   -74.4594165954    -680.1529230080     0.40  
   5     0.0000310982      +0.0000000424   102.0001907989   -74.4594688504    -680.1529229656     0.41  
   6     0.0000076286      -0.0000000422   102.0001908186   -74.4594446447    -680.1529230078     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529230078 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021274, 0.000361} ANGS
DIPOLE MOMENT: {4.025495, -0.233325, 0.000691} (|D| = 4.032252) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000345459     0.0000107561    -0.0000039148
    0.0000052700     0.0000195954    -0.0000000402
   -0.0000126235     0.0000326041    -0.0000065921
    0.0000182059     0.0001024725     0.0001059609
    0.0000325832     0.0000204009    -0.0000062507
   -0.0000140767    -0.0000097640     0.0000033529
   -0.0000152395    -0.0000096360     0.0000153240
    0.0000074088    -0.0000271215    -0.0000082595
   -0.0000009483    -0.0000110170     0.0000043482
   -0.0000461758     0.0000019527     0.0000063673
   -0.0000045491    -0.0000076016    -0.0000001899
   -0.0000219399     0.0000210280     0.0000003685
   -0.0001135644     0.0006086326     0.0005951424
    0.0000245422     0.0000151067     0.0000014328
   -0.0000038730    -0.0000062768     0.0000021022
   -0.0000038831     0.0000064956    -0.0000002335
   -0.0000089215    -0.0000004185     0.0000004021
   -0.0000039292     0.0000066555     0.0000004467
   -0.0000072831     0.0000219370     0.0000458183
    0.0000113982    -0.0000585882    -0.0000843592
    0.0001067613    -0.0007449176    -0.0006690110
    0.0000043607     0.0000078153     0.0000017169
    0.0000050631    -0.0000027069    -0.0000009334
    0.0000068679     0.0000025960    -0.0000029990
---------------------------------------------------
Net gradient: -9.820792e-11  3.189723e-10 -1.957531e-10
Net torque:    5.096212e-06 -1.337928e-05 -1.672936e-03

Total Dipole Moment: {1.583740, -0.091796, 0.000272} (|D| = 1.586398) a.u.


*** Displacement 125 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.680078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0020321351    -680.1518482484   101.9986321602   -74.4581739265    -680.1518482484     0.40  
   2     0.0002093851      -0.0010730141   102.0001873200   -74.4584667093    -680.1529212625     0.37  
   3     0.0004291522      +0.0000003523   102.0001872733   -74.4582747019    -680.1529209102     0.37  
   4     0.0001072295      -0.0000007323   102.0001873212   -74.4584322014    -680.1529216426     0.41  
   5     0.0000292044      -0.0000001497   102.0001873020   -74.4583593963    -680.1529217923     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529217923 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000375} ANGS
DIPOLE MOMENT: {4.024772, -0.234282, -0.000059} (|D| = 4.031585) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000429065     0.0000113561    -0.0000009363
   -0.0000052930     0.0000181492     0.0000000465
   -0.0000212792     0.0000348095    -0.0000060629
    0.0000037319    -0.0000134519     0.0000382480
    0.0000382432     0.0000246336    -0.0000064429
   -0.0000295852    -0.0000193600     0.0000087199
   -0.0000100329    -0.0000052452     0.0000172021
    0.0000135233    -0.0000316337    -0.0000083479
   -0.0000064467    -0.0000266309     0.0000022988
   -0.0000251972     0.0000017148     0.0000058325
   -0.0000133495     0.0000102117    -0.0000145360
   -0.0000216844     0.0000217981     0.0000011258
    0.0002084528    -0.0006429190    -0.0011797882
    0.0000248563     0.0000170638     0.0000021658
   -0.0000016274    -0.0000068911     0.0000010550
   -0.0000038860     0.0000065017    -0.0000000794
   -0.0000089628    -0.0000009356     0.0000003072
   -0.0000040777     0.0000068834    -0.0000003405
   -0.0000046349     0.0000099639     0.0000107033
    0.0000319171    -0.0000840731    -0.0001164518
   -0.0002221528     0.0006617431     0.0012481887
    0.0000027130     0.0000061620     0.0000016464
    0.0000051498    -0.0000025434    -0.0000016864
    0.0000067151     0.0000026928    -0.0000028680
---------------------------------------------------
Net gradient: -6.450704e-10 -2.576402e-10 -7.708641e-11
Net torque:   -2.913396e-06 -1.296663e-05 -1.677876e-03

Total Dipole Moment: {1.583455, -0.092173, -0.000023} (|D| = 1.586136) a.u.


*** Displacement 126 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.670078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65994 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0023755580    -680.1541984398   102.0020109920   -74.4598500791    -680.1541984398     0.40  
   2     0.0002120840      +0.0012773730   102.0001880089   -74.4595160918    -680.1529210668     0.37  
   3     0.0004015003      +0.0000004665   102.0001879466   -74.4595971897    -680.1529206003     0.33  
   4     0.0001008866      -0.0000011790   102.0001879897   -74.4596175279    -680.1529217793     0.38  
   5     0.0000258207      -0.0000001503   102.0001879638   -74.4595978110    -680.1529219296     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529219296 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000347} ANGS
DIPOLE MOMENT: {4.024225, -0.232641, 0.000426} (|D| = 4.030944) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000291721     0.0000110226    -0.0000057921
    0.0000107921     0.0000204674    -0.0000000291
   -0.0000138136     0.0000336609    -0.0000063209
    0.0000285716    -0.0000585211    -0.0000312523
    0.0000224108     0.0000121866    -0.0000057921
   -0.0000174277    -0.0000177098     0.0000117129
    0.0000000777    -0.0000041592     0.0000136585
    0.0000044763    -0.0000350809    -0.0000073972
   -0.0000034294     0.0000025464     0.0000035333
   -0.0000514022     0.0000025742     0.0000062904
   -0.0000184022     0.0000078388    -0.0000132738
   -0.0000224254     0.0000224420    -0.0000001603
   -0.0001843178     0.0005915942     0.0011889267
    0.0000255779     0.0000139959     0.0000008737
   -0.0000060417    -0.0000067194     0.0000004539
   -0.0000034462     0.0000059764    -0.0000007676
   -0.0000089408    -0.0000003865     0.0000004127
   -0.0000031623     0.0000059426     0.0000015479
    0.0000082057    -0.0000148081    -0.0000069747
   -0.0000331348     0.0000759624     0.0001073994
    0.0002193231    -0.0006774563    -0.0012553979
    0.0000054063     0.0000086456     0.0000017664
    0.0000049281    -0.0000026755    -0.0000006564
    0.0000070028     0.0000026623    -0.0000027611
---------------------------------------------------
Net gradient:  5.797054e-10  1.280025e-09  2.751765e-10
Net torque:    8.894669e-07 -9.707684e-06 -1.671858e-03

Total Dipole Moment: {1.583240, -0.091527, 0.000167} (|D| = 1.585883) a.u.


*** Displacement 127 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.738902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0011868040    -680.1520076751   101.9989104497   -74.4584977448    -680.1520076751     0.35  
   2     0.0001319892      -0.0009155711   102.0001881119   -74.4587943908    -680.1529232462     0.36  
   3     0.0002469814      -0.0000001111   102.0001881832   -74.4586696750    -680.1529233573     0.39  
   4     0.0000602013      +0.0000000103   102.0001881232   -74.4586681265    -680.1529233470     0.40  
   5     0.0000157894      -0.0000000402   102.0001881313   -74.4587123128    -680.1529233872     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529233872 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031506, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.026438, -0.234617, 0.000187} (|D| = 4.033267) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000171688    -0.0000115446    -0.0000034236
    0.0000038266     0.0000125671     0.0000000418
   -0.0000133591     0.0000353551    -0.0000061417
    0.0000162255    -0.0000249194     0.0000037785
    0.0000809726     0.0001777720    -0.0000058437
   -0.0000216920    -0.0000160050     0.0000103878
   -0.0000068808    -0.0000102322     0.0000154149
    0.0000253237    -0.0000366686    -0.0000078991
    0.0000018119     0.0000335782     0.0000028962
   -0.0000813026     0.0000048442     0.0000059856
   -0.0000227814    -0.0000059191    -0.0000139386
   -0.0000234896     0.0000213799     0.0000009218
    0.0000143948    -0.0000305019    -0.0000054420
   -0.0005208058    -0.0005940012     0.0000007811
   -0.0000018454    -0.0000057399     0.0000007634
   -0.0000035781     0.0000072834    -0.0000004130
   -0.0000091440     0.0000001560     0.0000003241
   -0.0000036792     0.0000075956     0.0000002082
    0.0000021674    -0.0000033646     0.0000020613
   -0.0000010515    -0.0000048993    -0.0000039991
   -0.0000042918    -0.0000013292     0.0000053018
    0.0006046864     0.0005953226     0.0000028900
   -0.0000272016    -0.0000780920    -0.0000136097
   -0.0000254734    -0.0000726380     0.0000089541
---------------------------------------------------
Net gradient:  1.469604e-09 -9.235195e-10  1.328817e-10
Net torque:   -9.784546e-07 -1.082765e-05 -1.677465e-03

Total Dipole Moment: {1.584110, -0.092305, 0.000073} (|D| = 1.586797) a.u.


*** Displacement 128 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.748902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0010300209    -680.1534771858   102.0009121276   -74.4594172749    -680.1534771858     0.39  
   2     0.0001735269      +0.0005541987   102.0001871216   -74.4591908264    -680.1529229872     0.36  
   3     0.0003217212      +0.0000001112   102.0001870516   -74.4592939856    -680.1529228759     0.41  
   4     0.0000751901      -0.0000003874   102.0001870897   -74.4593409660    -680.1529232634     0.41  
   5     0.0000301128      -0.0000000036   102.0001870406   -74.4592466650    -680.1529232670     0.40  
   6     0.0000070526      +0.0000001675   102.0001870460   -74.4592800634    -680.1529230995     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529230995 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031534, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.022975, -0.232184, 0.000170} (|D| = 4.029670) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000510923     0.0000229463    -0.0000033322
    0.0000034748     0.0000263317     0.0000000209
   -0.0000163302     0.0000242782    -0.0000061495
    0.0000178491    -0.0000334672     0.0000036363
   -0.0000149242    -0.0001313412    -0.0000063323
   -0.0000218004    -0.0000173053     0.0000102883
   -0.0000069207     0.0000042423     0.0000153671
    0.0000083371    -0.0000378063    -0.0000078927
   -0.0000021089    -0.0000384717     0.0000028574
   -0.0000204515    -0.0000049259     0.0000060009
   -0.0000208273     0.0000062296    -0.0000139646
   -0.0000208900     0.0000193234     0.0000006241
    0.0000135095    -0.0000312322    -0.0000014910
    0.0005670033     0.0006284019     0.0000027784
   -0.0000032688    -0.0000064340     0.0000007537
   -0.0000034984     0.0000062650    -0.0000007341
   -0.0000090092     0.0000001288     0.0000003478
   -0.0000034996     0.0000064799     0.0000007901
    0.0000018761    -0.0000022833     0.0000019471
   -0.0000003810    -0.0000041341    -0.0000052135
   -0.0000028917    -0.0000022770     0.0000029962
   -0.0005945214    -0.0005849828     0.0000004900
    0.0000382594     0.0000725129     0.0000110725
    0.0000399206     0.0000775223    -0.0000148606
---------------------------------------------------
Net gradient: -1.158890e-09  1.415177e-09  3.554584e-10
Net torque:   -6.821613e-07 -1.126605e-05 -1.669374e-03

Total Dipole Moment: {1.582748, -0.091347, 0.000067} (|D| = 1.585382) a.u.


*** Displacement 129 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.606481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65994 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0015929586    -680.1519966797   101.9987773780   -74.4580909415    -680.1519966797     0.40  
   2     0.0001673952      -0.0009238482   102.0001868463   -74.4583866701    -680.1529205278     0.40  
   3     0.0002693766      +0.0000001498   102.0001868250   -74.4582447575    -680.1529203781     0.40  
   4     0.0000944026      -0.0000005310   102.0001868326   -74.4582976701    -680.1529209091     0.40  
   5     0.0000202733      +0.0000001045   102.0001868345   -74.4583002014    -680.1529208046     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529208046 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021301, 0.000361} ANGS
DIPOLE MOMENT: {4.025107, -0.232722, 0.000165} (|D| = 4.031829) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000172000     0.0000238165    -0.0000033222
    0.0000052158     0.0000221010     0.0000000181
   -0.0000075704     0.0000231080    -0.0000061596
    0.0000227887    -0.0000295784     0.0000036424
    0.0000053138    -0.0001074704    -0.0000062357
   -0.0000215990    -0.0000116358     0.0000102898
   -0.0000142042     0.0000033220     0.0000153525
    0.0000104980    -0.0000443691    -0.0000078902
   -0.0000176026    -0.0000369602     0.0000028617
   -0.0000372657    -0.0000053064     0.0000059819
   -0.0000222285    -0.0000055961    -0.0000139680
   -0.0000209984     0.0000200221     0.0000006204
    0.0000157633    -0.0000279501    -0.0000014946
   -0.0005076397    -0.0013368832    -0.0000003212
   -0.0000030847    -0.0000049889     0.0000007533
   -0.0000039898     0.0000067392     0.0000002971
   -0.0000083964     0.0000004564     0.0000003478
   -0.0000039904     0.0000069542    -0.0000002383
    0.0000019721    -0.0000030918     0.0000019476
   -0.0000012126    -0.0000043687    -0.0000057439
   -0.0000037199    -0.0000025147     0.0000035275
    0.0005903305     0.0015173179     0.0000038670
    0.0000012853    -0.0000043204    -0.0000059330
    0.0000031353     0.0000011986     0.0000017995
---------------------------------------------------
Net gradient:  2.690071e-10  1.853978e-09 -9.372001e-11
Net torque:   -6.418721e-07 -1.128151e-05 -1.670788e-03

Total Dipole Moment: {1.583587, -0.091559, 0.000065} (|D| = 1.586231) a.u.


*** Displacement 130 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.596481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0021621227    -680.1542187304   102.0022792299   -74.4599737343    -680.1542187304     0.40  
   2     0.0002166295      +0.0012984268   102.0001884229   -74.4595560461    -680.1529203037     0.35  
   3     0.0004204541      +0.0000001864   102.0001884882   -74.4598553035    -680.1529201173     0.35  
   4     0.0001573182      -0.0000007931   102.0001884397   -74.4595950189    -680.1529209104     0.40  
   5     0.0000438833      -0.0000001926   102.0001884698   -74.4597140262    -680.1529211030     0.41  
   6     0.0000171080      +0.0000000543   102.0001884393   -74.4596799587    -680.1529210487     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529210487 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021274, 0.000361} ANGS
DIPOLE MOMENT: {4.024445, -0.233660, 0.000169} (|D| = 4.031222) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000536654    -0.0000062997    -0.0000033744
    0.0000011658     0.0000162467     0.0000000264
   -0.0000180459     0.0000389119    -0.0000061659
    0.0000123815    -0.0000312456     0.0000036419
    0.0000628711     0.0001591304    -0.0000059582
   -0.0000242155    -0.0000176038     0.0000102871
   -0.0000056266    -0.0000062005     0.0000153595
    0.0000191035    -0.0000318148    -0.0000078892
    0.0000093085     0.0000154479     0.0000028933
   -0.0000574568     0.0000076654     0.0000060602
   -0.0000182975     0.0000029843    -0.0000139664
   -0.0000228907     0.0000211620     0.0000006155
    0.0000137044    -0.0000309597    -0.0000014988
    0.0005662522     0.0013810833     0.0000036575
   -0.0000024453    -0.0000066343     0.0000007538
   -0.0000036644     0.0000068349    -0.0000004590
   -0.0000094783    -0.0000005992     0.0000003478
   -0.0000036640     0.0000070524     0.0000005190
    0.0000023607    -0.0000027603     0.0000019475
   -0.0000007602    -0.0000041020    -0.0000050177
   -0.0000032714    -0.0000022429     0.0000028058
   -0.0005919333    -0.0015188741    -0.0000005004
    0.0000096392    -0.0000010851     0.0000027142
    0.0000112958     0.0000039009    -0.0000067989
---------------------------------------------------
Net gradient: -1.945239e-09 -1.848416e-09  3.773374e-10
Net torque:   -6.422375e-07 -1.129854e-05 -1.678103e-03

Total Dipole Moment: {1.583326, -0.091928, 0.000067} (|D| = 1.585993) a.u.


*** Displacement 131 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.009067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65992 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0010861043    -680.1522726059   101.9991362085   -74.4588386797    -680.1522726059     0.40  
   2     0.0001247582      -0.0006511271   102.0001876265   -74.4590659420    -680.1529237330     0.40  
   3     0.0002589862      -0.0000001966   102.0001875705   -74.4588622698    -680.1529239297     0.40  
   4     0.0000725946      +0.0000000367   102.0001875596   -74.4590369709    -680.1529238930     0.40  
   5     0.0000228424      -0.0000001648   102.0001875728   -74.4589761828    -680.1529240578     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529240578 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000375} ANGS
DIPOLE MOMENT: {4.024458, -0.233491, 0.001562} (|D| = 4.031226) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000339248     0.0000019275    -0.0000139349
   -0.0000063384     0.0000169729     0.0000036328
   -0.0000167610     0.0000314648    -0.0000049631
    0.0000141450    -0.0000306763     0.0000036788
    0.0000300691     0.0000252819    -0.0000135410
   -0.0000248793    -0.0000176846     0.0000101151
   -0.0000098609    -0.0000037973     0.0000165163
    0.0000124403    -0.0000336566    -0.0000079512
   -0.0000001712    -0.0000054924     0.0000125920
   -0.0000280460     0.0000043983     0.0000048983
   -0.0000164478     0.0000026918    -0.0000139578
   -0.0000214637     0.0000211507     0.0000010649
    0.0000146498    -0.0000285129    -0.0000012369
    0.0000226789     0.0000077136    -0.0002724276
   -0.0000028983    -0.0000064597     0.0000007905
   -0.0000038985     0.0000067400    -0.0000001463
   -0.0000095892    -0.0000006182     0.0000003413
   -0.0000039106     0.0000067843     0.0000001886
    0.0000016912    -0.0000028270     0.0000019262
   -0.0000006407    -0.0000050129    -0.0000042550
   -0.0000031820    -0.0000031812     0.0000019720
    0.0000066080     0.0000127617     0.0002610488
    0.0000646754     0.0001280222     0.0000079117
   -0.0000527930    -0.0001279877     0.0000057364
---------------------------------------------------
Net gradient:  1.825434e-09  2.969398e-09 -1.936036e-10
Net torque:   -1.309921e-06 -1.268518e-05 -1.677148e-03

Total Dipole Moment: {1.583331, -0.091862, 0.000615} (|D| = 1.585994) a.u.


*** Displacement 132 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481     -0.000933
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0003306110    -680.1529263830   102.0001908358   -74.4589789401    -680.1529263830     0.40  
   2     0.0000520418      +0.0000022180   102.0001876300   -74.4590160967    -680.1529241650     0.40  
   3     0.0001226187      +0.0000002941   102.0001876021   -74.4589219095    -680.1529238709     0.40  
   4     0.0000208874      -0.0000001441   102.0001876255   -74.4590064503    -680.1529240151     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529240151 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000347} ANGS
DIPOLE MOMENT: {4.024700, -0.233737, -0.001487} (|D| = 4.031482) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000326819     0.0000001167     0.0000074200
    0.0000068978     0.0000203047    -0.0000031081
   -0.0000120705     0.0000273834    -0.0000069613
    0.0000193410    -0.0000343787     0.0000038769
    0.0000314103     0.0000246578     0.0000005115
   -0.0000207773    -0.0000189387     0.0000106241
   -0.0000046001    -0.0000039464     0.0000140764
    0.0000136648    -0.0000376136    -0.0000080994
    0.0000047663     0.0000098020    -0.0000074283
   -0.0000610012    -0.0000040103     0.0000065341
   -0.0000205067     0.0000062294    -0.0000142192
   -0.0000228524     0.0000207630     0.0000011631
    0.0000133311    -0.0000297234    -0.0000011813
    0.0000223897     0.0000181783     0.0002856302
   -0.0000034897    -0.0000064441     0.0000007039
   -0.0000028773     0.0000063128    -0.0000018193
   -0.0000093013     0.0000004884     0.0000002860
   -0.0000032634     0.0000070094     0.0000009526
    0.0000017894    -0.0000026911     0.0000019247
   -0.0000007844    -0.0000044737    -0.0000048353
   -0.0000031443    -0.0000028304     0.0000021482
    0.0000044202     0.0000051551    -0.0002584553
   -0.0000513609    -0.0001329642    -0.0000140508
    0.0000653368     0.0001316128    -0.0000156929
---------------------------------------------------
Net gradient: -3.469796e-10 -7.775928e-10  3.084437e-10
Net torque:   -1.070816e-06 -6.580616e-06 -1.671942e-03

Total Dipole Moment: {1.583427, -0.091958, -0.000585} (|D| = 1.586095) a.u.


*** Displacement 133 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.851763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0007134572    -680.1533463338   102.0008329721   -74.4595374240    -680.1533463338     0.40  
   2     0.0001001325      +0.0004234849   102.0001899878   -74.4594176034    -680.1529228488     0.40  
   3     0.0002505804      +0.0000001495   102.0001900418   -74.4595616187    -680.1529226994     0.40  
   4     0.0000341574      -0.0000002129   102.0001899669   -74.4594182903    -680.1529229123     0.40  
   5     0.0000099904      -0.0000000778   102.0001900023   -74.4594680216    -680.1529229900     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529229900 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031506, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.024169, -0.232832, 0.000870} (|D| = 4.030899) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000320085     0.0000007008    -0.0000048088
    0.0000045144     0.0000196238    -0.0000019245
   -0.0000167160     0.0000312273    -0.0000068422
    0.0000175788    -0.0000355893     0.0000024741
   -0.0000896526     0.0000417606     0.0000846395
   -0.0000204883    -0.0000156695     0.0000098595
   -0.0000103147    -0.0000049312     0.0000132943
    0.0000142258    -0.0000377925    -0.0000071466
    0.0000082589     0.0000205450     0.0000146977
   -0.0000488686    -0.0000104533     0.0000075479
   -0.0000226052     0.0000065327    -0.0000137376
   -0.0000215861     0.0000216040     0.0000002322
    0.0000126584    -0.0000307578    -0.0000014738
   -0.0006352371    -0.0000835563     0.0006144096
   -0.0000039382    -0.0000061824     0.0000010082
   -0.0000034455     0.0000063584    -0.0000009843
   -0.0000101428    -0.0000003701     0.0000003854
   -0.0000034270     0.0000067860     0.0000011132
    0.0000019574    -0.0000023803     0.0000019559
   -0.0000003347    -0.0000041512    -0.0000046675
   -0.0000028949    -0.0000023010     0.0000024933
   -0.0000279146     0.0000027126     0.0000616089
    0.0007650294     0.0000678022    -0.0006889733
    0.0000613336     0.0000084820    -0.0000851611
---------------------------------------------------
Net gradient: -1.173379e-09  2.468164e-10 -1.703581e-10
Net torque:   -3.709457e-06 -1.194856e-05 -1.675509e-03

Total Dipole Moment: {1.583218, -0.091602, 0.000342} (|D| = 1.585865) a.u.


*** Displacement 134 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.861763      3.543783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0014159599    -680.1520767760   101.9988974172   -74.4584046958    -680.1520767760     0.40  
   2     0.0001333984      -0.0008459091   102.0001852713   -74.4584976438    -680.1529226851     0.40  
   3     0.0002324805      -0.0000000323   102.0001853475   -74.4585683150    -680.1529227174     0.41  
   4     0.0001035299      -0.0000002713   102.0001853222   -74.4585481252    -680.1529229888     0.41  
   5     0.0000246462      -0.0000000420   102.0001853459   -74.4585025505    -680.1529230308     0.37  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529230308 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031534, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.024657, -0.234180, -0.000533} (|D| = 4.031465) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000380584     0.0000164740    -0.0000018813
   -0.0000004388     0.0000193679     0.0000019482
   -0.0000213480     0.0000377463    -0.0000054875
    0.0000159418    -0.0000320651     0.0000048913
    0.0001422155    -0.0000062286    -0.0000962085
   -0.0000261965    -0.0000193918     0.0000107620
    0.0000018960    -0.0000064356     0.0000173106
    0.0000091630    -0.0000340655    -0.0000086227
   -0.0000094379    -0.0000294969    -0.0000089371
   -0.0000264716     0.0000104309     0.0000045358
   -0.0000144077     0.0000067772    -0.0000142646
   -0.0000221917     0.0000221338     0.0000012351
    0.0000144408    -0.0000305239    -0.0000013328
    0.0006842630     0.0001156309    -0.0006062041
   -0.0000029432    -0.0000069299     0.0000004954
   -0.0000038682     0.0000063469     0.0000000453
   -0.0000079531    -0.0000008735     0.0000002965
   -0.0000039713     0.0000064321    -0.0000002645
    0.0000014009    -0.0000025047     0.0000019292
   -0.0000007903    -0.0000045937    -0.0000045754
   -0.0000032202    -0.0000028035     0.0000021509
    0.0000367213     0.0000114787    -0.0000576218
   -0.0007536354    -0.0000733033     0.0006813937
   -0.0000472258    -0.0000036017     0.0000784058
---------------------------------------------------
Net gradient:  1.104584e-09  9.633635e-10 -3.453780e-10
Net torque:    3.399614e-06 -1.145534e-05 -1.672361e-03

Total Dipole Moment: {1.583410, -0.092133, -0.000210} (|D| = 1.586088) a.u.


*** Displacement 135 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.548783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0008356328    -680.1534242606   102.0009297904   -74.4591205117    -680.1534242606     0.35  
   2     0.0000881807      +0.0005003171   102.0001873689   -74.4590432801    -680.1529239435     0.36  
   3     0.0001383802      -0.0000000650   102.0001873553   -74.4589641128    -680.1529240085     0.36  
   4     0.0000587459      -0.0000001726   102.0001873051   -74.4590859881    -680.1529241811     0.36  
   5     0.0000137866      +0.0000001438   102.0001873446   -74.4590283985    -680.1529240373     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529240373 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021301, 0.000361} ANGS
DIPOLE MOMENT: {4.024401, -0.232053, 0.000737} (|D| = 4.031086) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000287030     0.0000211204    -0.0000090897
   -0.0000198411     0.0000179146     0.0000024837
   -0.0000154489     0.0000325840    -0.0000018295
    0.0000169225    -0.0000376005     0.0000041610
    0.0001554105     0.0000012577    -0.0001133772
   -0.0000183923    -0.0000106955     0.0000099838
   -0.0000075249     0.0000004928     0.0000204195
    0.0000139069    -0.0000358351    -0.0000085519
   -0.0000102555    -0.0000386774    -0.0000005923
   -0.0000059362     0.0000110959    -0.0000026218
   -0.0000231640     0.0000001804    -0.0000142302
   -0.0000209298     0.0000224113     0.0000007916
    0.0000131775    -0.0000320750    -0.0000013910
   -0.0000995852    -0.0002508772     0.0001652309
   -0.0000048607    -0.0000054313     0.0000006153
   -0.0000040945     0.0000068194     0.0000003036
   -0.0000101970    -0.0000010452     0.0000003489
   -0.0000040988     0.0000067293    -0.0000000432
    0.0000020572    -0.0000022014     0.0000019195
   -0.0000004841    -0.0000035220    -0.0000052381
   -0.0000029951    -0.0000016003     0.0000030925
   -0.0000704930     0.0000067577     0.0001321841
    0.0000759997     0.0002837049    -0.0001562918
    0.0000121227     0.0000084928    -0.0000282776
---------------------------------------------------
Net gradient: -1.153784e-09  2.038384e-10 -7.723151e-12
Net torque:   -2.372873e-07 -5.396422e-06 -1.671063e-03

Total Dipole Moment: {1.583309, -0.091296, 0.000290} (|D| = 1.585939) a.u.


*** Displacement 136 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.538783      1.673111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0002585439    -680.1527691131   101.9999865385   -74.4588528309    -680.1527691131     0.40  
   2     0.0000835585      -0.0001549520   102.0001879386   -74.4590297971    -680.1529240651     0.41  
   3     0.0001440421      +0.0000000575   102.0001879213   -74.4588707766    -680.1529240076     0.41  
   4     0.0000307817      -0.0000000906   102.0001878953   -74.4589003592    -680.1529240982     0.41  
   5     0.0000127716      -0.0000000116   102.0001879763   -74.4589563556    -680.1529241099     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529241099 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021274, 0.000361} ANGS
DIPOLE MOMENT: {4.024633, -0.234617, -0.000394} (|D| = 4.031466) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000410113    -0.0000030370     0.0000023330
    0.0000222906     0.0000204726    -0.0000024494
   -0.0000132029     0.0000301673    -0.0000104811
    0.0000204376    -0.0000325645     0.0000030485
   -0.0000906386     0.0000400935     0.0001008737
   -0.0000235344    -0.0000182243     0.0000105511
   -0.0000059779    -0.0000069425     0.0000104361
    0.0000128291    -0.0000397172    -0.0000072208
    0.0000052863     0.0000269897     0.0000063354
   -0.0000832428    -0.0000098690     0.0000146941
   -0.0000197649     0.0000069314    -0.0000136463
   -0.0000224349     0.0000213439     0.0000002556
    0.0000135419    -0.0000299740    -0.0000017527
    0.0001493460     0.0002839057    -0.0001633600
   -0.0000026571    -0.0000065255     0.0000008937
   -0.0000032636     0.0000061226    -0.0000011802
   -0.0000088196     0.0000004740     0.0000003607
   -0.0000031932     0.0000065831     0.0000012082
    0.0000020149    -0.0000027756     0.0000019911
   -0.0000008223    -0.0000043616    -0.0000049568
   -0.0000033580    -0.0000025044     0.0000028080
    0.0000792317     0.0000075972    -0.0001284931
   -0.0000664604    -0.0002903519     0.0001560874
    0.0000013808    -0.0000038308     0.0000216633
---------------------------------------------------
Net gradient: -3.756991e-10  2.680122e-09 -4.509842e-10
Net torque:   -9.533147e-07 -1.617483e-05 -1.671495e-03

Total Dipole Moment: {1.583400, -0.092305, -0.000155} (|D| = 1.586088) a.u.


*** Displacement 137 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.678111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0008543290    -680.1524027060   101.9994181052   -74.4583131229    -680.1524027060     0.40  
   2     0.0000575998      -0.0005190510   102.0001881435   -74.4583672339    -680.1529217570     0.40  
   3     0.0000967766      +0.0000000560   102.0001880819   -74.4584489178    -680.1529217010     0.40  
   4     0.0000602920      +0.0000000554   102.0001880497   -74.4583475780    -680.1529216456     0.40  
   5     0.0000131095      +0.0000000235   102.0001880864   -74.4583861677    -680.1529216221     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529216221 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000375} ANGS
DIPOLE MOMENT: {4.025658, -0.233572, -0.000388} (|D| = 4.032428) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000353203     0.0000055598    -0.0000033920
   -0.0000007751     0.0000261567     0.0000011174
   -0.0000197737     0.0000319379    -0.0000077505
    0.0000165252    -0.0000320858     0.0000038512
    0.0000213457     0.0000115677     0.0000291166
   -0.0000233333    -0.0000199453     0.0000104363
   -0.0000021649    -0.0000068202     0.0000138338
    0.0000131985    -0.0000355617    -0.0000081109
   -0.0000054903     0.0000033512     0.0000003217
   -0.0000395116     0.0000007613     0.0000087693
   -0.0000184914     0.0000064612    -0.0000139826
   -0.0000230101     0.0000209460     0.0000010313
    0.0000138894    -0.0000296379    -0.0000012027
    0.0006424331     0.0001490746    -0.0011595214
   -0.0000028690    -0.0000067495     0.0000007772
   -0.0000032789     0.0000064226    -0.0000010792
   -0.0000084221    -0.0000001394     0.0000003000
   -0.0000033593     0.0000067631     0.0000007596
    0.0000017451    -0.0000027176     0.0000019258
   -0.0000008049    -0.0000046012    -0.0000047182
   -0.0000032128    -0.0000028809     0.0000021913
   -0.0000073735     0.0000023803     0.0000104432
   -0.0006717920    -0.0001565090     0.0012319780
    0.0000892058     0.0000262682    -0.0001170953
---------------------------------------------------
Net gradient:  2.660574e-10  2.116556e-09 -3.365991e-10
Net torque:   -2.932429e-06 -9.602844e-06 -1.673641e-03

Total Dipole Moment: {1.583804, -0.091894, -0.000153} (|D| = 1.586467) a.u.


*** Displacement 138 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.668111
 H     -5.852703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0019768697    -680.1541176551   102.0019276320   -74.4598497548    -680.1541176551     0.40  
   2     0.0001608938      +0.0011964992   102.0001871609   -74.4594744264    -680.1529211559     0.40  
   3     0.0002204564      -0.0000000967   102.0001871530   -74.4596872143    -680.1529212527     0.41  
   4     0.0000971455      -0.0000004261   102.0001871687   -74.4595788098    -680.1529216788     0.40  
   5     0.0000238551      -0.0000002429   102.0001871607   -74.4595910425    -680.1529219217     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529219217 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000347} ANGS
DIPOLE MOMENT: {4.023503, -0.233161, 0.000745} (|D| = 4.030253) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000341943     0.0000137843    -0.0000033073
    0.0000098575     0.0000135275    -0.0000010785
   -0.0000059716     0.0000261626    -0.0000046616
    0.0000160561    -0.0000416613     0.0000032290
    0.0000517706     0.0000400369    -0.0000413876
   -0.0000172865    -0.0000145316     0.0000100357
   -0.0000058802     0.0000039069     0.0000170625
    0.0000162069    -0.0000333714    -0.0000076247
    0.0000011818    -0.0000249995     0.0000053166
   -0.0000710526    -0.0000035808     0.0000032204
   -0.0000224099     0.0000086244    -0.0000137865
   -0.0000221228     0.0000196984    -0.0000003421
    0.0000123814    -0.0000340790    -0.0000022012
   -0.0006098399    -0.0001192374     0.0011767606
   -0.0000060180    -0.0000059109     0.0000007430
   -0.0000034220     0.0000070659    -0.0000005880
   -0.0000104477     0.0000006724     0.0000004322
   -0.0000031432     0.0000069890     0.0000015113
    0.0000015056    -0.0000016455     0.0000020074
   -0.0000000195    -0.0000034913    -0.0000045282
   -0.0000027147    -0.0000013248     0.0000029906
    0.0000174244     0.0000125839    -0.0000073952
    0.0006950303     0.0001529872    -0.0012471201
   -0.0000752791    -0.0000222072     0.0001107119
---------------------------------------------------
Net gradient:  1.359839e-09 -9.057335e-10  2.628625e-11
Net torque:    1.406609e-06 -1.324215e-05 -1.672152e-03

Total Dipole Moment: {1.582956, -0.091732, 0.000293} (|D| = 1.585611) a.u.


*** Displacement 139 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.847703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0016990056    -680.1527478603   101.9999584221   -74.4593874061    -680.1527478603     0.40  
   2     0.0000867897      -0.0001749577   102.0001900054   -74.4595250889    -680.1529228180     0.41  
   3     0.0001955753      -0.0000000056   102.0001899826   -74.4594127472    -680.1529228236     0.40  
   4     0.0001033445      -0.0000000933   102.0001899944   -74.4594207913    -680.1529229169     0.40  
   5     0.0000170642      -0.0000000923   102.0001899893   -74.4594839699    -680.1529230091     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529230091 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031506, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.024846, -0.233030, -0.000602} (|D| = 4.031586) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000337613     0.0000010796    -0.0000017671
    0.0000213778     0.0000225622     0.0000019365
   -0.0000131359     0.0000311532    -0.0000053418
    0.0000190672    -0.0000303531     0.0000050817
   -0.0000894467     0.0000441163    -0.0000970377
   -0.0000243577    -0.0000213964     0.0000108624
   -0.0000080186    -0.0000060371     0.0000172045
    0.0000115359    -0.0000393423    -0.0000087051
    0.0000047003     0.0000234591    -0.0000090677
   -0.0000746492    -0.0000136704     0.0000044028
   -0.0000186653     0.0000073842    -0.0000144116
   -0.0000232281     0.0000210275     0.0000017436
    0.0000136383    -0.0000290709    -0.0000009531
   -0.0006290524    -0.0000825699    -0.0006104644
   -0.0000016112    -0.0000071069     0.0000004819
   -0.0000028563     0.0000061725    -0.0000018763
   -0.0000084140     0.0000002901     0.0000002617
   -0.0000031460     0.0000064124     0.0000012011
    0.0000023275    -0.0000030215     0.0000018968
   -0.0000009354    -0.0000045288    -0.0000052685
   -0.0000032779    -0.0000028991     0.0000024996
   -0.0000284860     0.0000021675    -0.0000581860
    0.0000595253     0.0000031142     0.0000814786
    0.0007633500     0.0000710570     0.0006840281
---------------------------------------------------
Net gradient:  2.972430e-09 -6.511799e-10  3.492827e-11
Net torque:    3.015786e-06 -1.065267e-05 -1.677776e-03

Total Dipole Moment: {1.583484, -0.091680, -0.000237} (|D| = 1.586136) a.u.


*** Displacement 140 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.857703      3.548198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65994 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0014125896    -680.1520796464   101.9989022703   -74.4584244313    -680.1520796464     0.40  
   2     0.0001305413      -0.0008430797   102.0001853613   -74.4584644361    -680.1529227261     0.40  
   3     0.0001617164      -0.0000002371   102.0001853595   -74.4586396758    -680.1529229632     0.40  
   4     0.0000772602      -0.0000000281   102.0001853768   -74.4585071059    -680.1529229912     0.40  
   5     0.0000181383      +0.0000000047   102.0001853751   -74.4585137790    -680.1529229865     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529229865 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031534, 0.021288, 0.000361} ANGS
DIPOLE MOMENT: {4.024487, -0.234584, 0.000894} (|D| = 4.031319) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000354723     0.0000079389    -0.0000048729
   -0.0000032046     0.0000184993    -0.0000019132
   -0.0000231760     0.0000343223    -0.0000068933
    0.0000155561    -0.0000333878     0.0000023739
    0.0001392501    -0.0000082837     0.0000842975
   -0.0000237523    -0.0000212706     0.0000098019
    0.0000038319    -0.0000079993     0.0000133760
    0.0000117203    -0.0000333007    -0.0000071214
   -0.0000019536    -0.0000129272     0.0000147876
   -0.0000274298     0.0000112914     0.0000076005
   -0.0000161661     0.0000084815    -0.0000136516
   -0.0000223182     0.0000216243    -0.0000000676
    0.0000136329    -0.0000300089    -0.0000017065
    0.0006794681     0.0001149167     0.0006070863
   -0.0000033025    -0.0000070320     0.0000010132
   -0.0000035486     0.0000062630    -0.0000004339
   -0.0000087289    -0.0000005396     0.0000004056
   -0.0000034195     0.0000065908     0.0000008359
    0.0000012398    -0.0000024670     0.0000019757
   -0.0000004988    -0.0000050363    -0.0000037101
   -0.0000031024    -0.0000030873     0.0000017452
    0.0000372210     0.0000107138     0.0000612781
   -0.0000489898    -0.0000091742    -0.0000823192
   -0.0007478025    -0.0000661288    -0.0006838878
---------------------------------------------------
Net gradient: -8.882957e-10 -1.403285e-09 -3.892552e-10
Net torque:   -4.661623e-06 -1.116258e-05 -1.671662e-03

Total Dipole Moment: {1.583343, -0.092292, 0.000352} (|D| = 1.586031) a.u.


*** Displacement 141 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.553198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23577 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65996 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0008313539    -680.1534212929   102.0009252094   -74.4591279905    -680.1534212929     0.40  
   2     0.0000518901      +0.0004972737   102.0001872338   -74.4590135245    -680.1529240192     0.41  
   3     0.0000543194      -0.0000002988   102.0001872579   -74.4590380407    -680.1529243180     0.41  
   4     0.0000251759      +0.0000000844   102.0001872446   -74.4590375488    -680.1529242336     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529242336 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021301, 0.000361} ANGS
DIPOLE MOMENT: {4.024746, -0.231418, -0.000233} (|D| = 4.031393) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000288552     0.0000254102     0.0000021751
   -0.0000161305     0.0000202742    -0.0000026701
   -0.0000073598     0.0000286716    -0.0000107036
    0.0000241977    -0.0000374058     0.0000029686
    0.0001611386     0.0000082515     0.0001015281
   -0.0000133621    -0.0000021217     0.0000105005
   -0.0000123164     0.0000064033     0.0000103461
    0.0000176855    -0.0000451979    -0.0000070683
   -0.0000097367    -0.0000401535     0.0000068458
   -0.0000239792     0.0000025483     0.0000151895
   -0.0000322114    -0.0000110192    -0.0000135761
   -0.0000213584     0.0000224111     0.0000000325
    0.0000134527    -0.0000317930    -0.0000019455
   -0.0001080781    -0.0002511230    -0.0001675747
   -0.0000049601    -0.0000036282     0.0000009004
   -0.0000043307     0.0000070517     0.0000006942
   -0.0000097269    -0.0000003972     0.0000003826
   -0.0000041622     0.0000074521    -0.0000004374
    0.0000030447    -0.0000026447     0.0000020076
   -0.0000010607    -0.0000024894    -0.0000069487
   -0.0000036291    -0.0000005609     0.0000049868
   -0.0000678389     0.0000088230    -0.0001285064
    0.0000114678     0.0000023309     0.0000256929
    0.0000803963     0.0002889085     0.0001551799
---------------------------------------------------
Net gradient: -2.409358e-09  1.768122e-09 -1.191511e-10
Net torque:   -8.139043e-07 -1.861624e-05 -1.664889e-03

Total Dipole Moment: {1.583445, -0.091046, -0.000092} (|D| = 1.586060) a.u.


*** Displacement 142 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.543198     -1.675094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65994 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0002562793    -680.1527722326   101.9999907464   -74.4588656857    -680.1527722326     0.36  
   2     0.0001395441      -0.0001518138   102.0001880008   -74.4590021771    -680.1529240464     0.36  
   3     0.0002660035      +0.0000001061   102.0001880323   -74.4589517243    -680.1529239403     0.40  
   4     0.0000299167      -0.0000002053   102.0001880082   -74.4588809582    -680.1529241456     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529241456 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021274, 0.000361} ANGS
DIPOLE MOMENT: {4.023510, -0.233973, 0.000502} (|D| = 4.030307) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000406870     0.0000055444    -0.0000086827
   -0.0000106099     0.0000141534     0.0000027137
   -0.0000188209     0.0000317308    -0.0000015950
    0.0000136079    -0.0000379855     0.0000045097
   -0.0000885265     0.0000494273    -0.0001130451
   -0.0000223890    -0.0000123243     0.0000101861
   -0.0000092434    -0.0000000886     0.0000200851
    0.0000120793    -0.0000328760    -0.0000087584
    0.0000014935    -0.0000073623    -0.0000012963
   -0.0000269906    -0.0000051309    -0.0000033797
   -0.0000189058     0.0000066131    -0.0000145143
   -0.0000201704     0.0000216370     0.0000016732
    0.0000148953    -0.0000315679    -0.0000005357
    0.0001537240     0.0002899120     0.0001732102
   -0.0000064017    -0.0000054267     0.0000006032
   -0.0000041856     0.0000070151     0.0000000970
   -0.0000107028    -0.0000009668     0.0000002772
   -0.0000045227     0.0000072039    -0.0000006682
    0.0000003830    -0.0000016603     0.0000018508
   -0.0000003227    -0.0000040461    -0.0000045751
   -0.0000026672    -0.0000024784     0.0000016426
    0.0000759827     0.0000045397     0.0001314949
   -0.0000011480    -0.0000091189    -0.0000265176
   -0.0000672450    -0.0002867428    -0.0001647751
---------------------------------------------------
Net gradient:  4.089112e-10  1.353184e-09  4.018654e-10
Net torque:   -1.127793e-06 -5.279303e-06 -1.667733e-03

Total Dipole Moment: {1.582958, -0.092051, 0.000198} (|D| = 1.585633) a.u.


*** Displacement 143 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.670094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65994 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0011202029    -680.1535982989   102.0011596658   -74.4597018666    -680.1535982989     0.40  
   2     0.0001761646      +0.0006768826   102.0001872970   -74.4596140874    -680.1529214163     0.40  
   3     0.0003450354      +0.0000002208   102.0001871626   -74.4594252167    -680.1529211956     0.40  
   4     0.0000467392      -0.0000007642   102.0001872575   -74.4596585162    -680.1529219597     0.40  
   5     0.0000208239      +0.0000001215   102.0001872289   -74.4595821200    -680.1529218382     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529218382 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000375} ANGS
DIPOLE MOMENT: {4.023110, -0.232722, -0.000405} (|D| = 4.029835) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000337229     0.0000153821    -0.0000034188
    0.0000013079     0.0000139212     0.0000011567
   -0.0000105477     0.0000357144    -0.0000077045
    0.0000224566    -0.0000374408     0.0000039420
    0.0000380166     0.0000310773     0.0000292161
   -0.0000200989    -0.0000051328     0.0000104780
   -0.0000121997     0.0000001725     0.0000137639
    0.0000123322    -0.0000432229    -0.0000081275
    0.0000066541    -0.0000172014     0.0000004292
   -0.0000410159    -0.0000102407     0.0000088163
   -0.0000251123    -0.0000018228    -0.0000140562
   -0.0000202244     0.0000227273     0.0000012700
    0.0000137602    -0.0000318937    -0.0000010062
   -0.0006079224    -0.0001146099    -0.0011758827
   -0.0000056501    -0.0000044066     0.0000007709
   -0.0000045273     0.0000068487     0.0000007900
   -0.0000098277    -0.0000008892     0.0000002834
   -0.0000046946     0.0000072594    -0.0000013206
    0.0000016797    -0.0000021470     0.0000019113
   -0.0000007300    -0.0000031987    -0.0000059109
   -0.0000030943    -0.0000015624     0.0000032093
    0.0000177196     0.0000127697     0.0000103956
   -0.0000768365    -0.0000275998    -0.0001140896
    0.0006948311     0.0001554956     0.0012450846
---------------------------------------------------
Net gradient: -7.241921e-10 -5.604909e-10  2.014000e-10
Net torque:   -2.103681e-06 -9.594681e-06 -1.667807e-03

Total Dipole Moment: {1.582801, -0.091559, -0.000159} (|D| = 1.585447) a.u.


*** Displacement 144 ***
          Molecular Geometry (bohr)
 O      0.465723      4.965175      0.000239
 O     -5.814475     -1.207533      0.001188
 N     -1.655966     -2.588026      0.000946
 N      4.252159      0.520680      0.000353
 N     -2.662142      1.829242      0.000923
 N      2.888881     -3.531022      0.000215
 C      1.616875      0.591870      0.001099
 C      0.855576     -1.914618      0.000819
 C     -0.110631      2.666207      0.000767
 C     -3.510832     -0.702408      0.001062
 C      4.906200     -1.984970     -0.000157
 C     -2.403468     -5.263397      0.000963
 C      5.953591      2.706263      0.000473
 C     -4.667932      3.764553      0.000774
 H      6.844981     -2.606669     -0.000644
 H     -1.652817     -6.203483     -1.677816
 H     -4.458835     -5.330160      0.001318
 H     -1.652227     -6.203592      1.679414
 H      7.899027      2.021634     -0.004183
 H      5.617696      3.869396     -1.669424
 H      5.624188      3.864582      1.675078
 H     -3.743902      5.601481      0.004067
 H     -5.856763      3.543783      1.673111
 H     -5.852703      3.548198     -1.680094

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23578 (982 points/atom)
Setting up the DFT grid...
time to set the grid = 0.02 s
DFT grid points: 65995 (2749 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
Skip purify step
THRESPDP set to 3.56e-03
                >>> SWITCHING TO GRID 1 <<<
   1     0.0019761080    -680.1517239692   101.9984394395   -74.4581136718    -680.1517239692     0.40  
   2     0.0001904036      -0.0011970418   102.0001879801   -74.4585211230    -680.1529210111     0.41  
   3     0.0002738125      -0.0000002591   102.0001880688   -74.4582757838    -680.1529212701     0.40  
   4     0.0000919154      -0.0000003972   102.0001880362   -74.4583850864    -680.1529216673     0.40  
   5     0.0000290683      -0.0000001578   102.0001880432   -74.4583957097    -680.1529218251     0.40  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1529218251 a.u.
HOMO-LUMO GAP: 4.991 eV
CENTER OF MASS: {-0.031520, 0.021288, 0.000347} ANGS
DIPOLE MOMENT: {4.025864, -0.233551, 0.000746} (|D| = 4.032632) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0000371991     0.0000072084    -0.0000033034
    0.0000029508     0.0000267450    -0.0000010910
   -0.0000225098     0.0000380384    -0.0000046258
    0.0000209033    -0.0000252609     0.0000032247
    0.0000120099     0.0000026611    -0.0000413884
   -0.0000274697    -0.0000178849     0.0000100418
   -0.0000050168    -0.0000108106     0.0000171173
    0.0000098479    -0.0000423167    -0.0000076599
   -0.0000085903     0.0000097840     0.0000052960
   -0.0000309085     0.0000023564     0.0000031987
   -0.0000177216    -0.0000005568    -0.0000137949
   -0.0000223746     0.0000227270    -0.0000003243
    0.0000151874    -0.0000271583    -0.0000021842
    0.0006459694     0.0001459674     0.0011690930
   -0.0000005150    -0.0000065431     0.0000007422
   -0.0000040013     0.0000062301     0.0000004223
   -0.0000072828    -0.0000008787     0.0000004312
   -0.0000037328     0.0000061584     0.0000004821
    0.0000024394    -0.0000035556     0.0000019991
   -0.0000013357    -0.0000050357    -0.0000050538
   -0.0000040239    -0.0000028763     0.0000035082
   -0.0000078500     0.0000022798    -0.0000066905
    0.0000869880     0.0000214703     0.0001118591
   -0.0006701638    -0.0001487504    -0.0012412999
---------------------------------------------------
Net gradient: -1.273280e-09 -1.684148e-09 -2.488031e-10
Net torque:    1.624422e-06 -1.337830e-05 -1.673168e-03

Total Dipole Moment: {1.583884, -0.091885, 0.000293} (|D| = 1.586547) a.u.


Finished computing Hessian
Hessian has been written to disk

 *** Hessian Matrix (Hartree/Bohr^2) ***
             1          2          3          4          5          6
        ---------  ---------  ---------  ---------  ---------  ---------
   1  1.352983877640337e-01 1.376608749993839e-01 6.979309063960461e-06 -1.968733899149894e-03 -6.145750363530794e-03 -1.731104805440569e-04
   2  1.376608749993839e-01 6.467018673989910e-01 8.882132535571155e-05 -5.134603378742497e-03 -1.792409953495916e-03 -6.380536945266338e-04
   3  6.979309063960461e-06 8.882132535571155e-05 3.349813935251139e-02 1.140121881085349e-04 3.917579342368332e-05 -1.048834711253078e-03
   4  -1.968733899149894e-03 -5.134603378742497e-03 1.140121881085349e-04 6.716705065480111e-01 1.204064412570885e-01 -5.451824788482530e-04
   5  -6.145750363530794e-03 -1.792409953495916e-03 3.917579342368332e-05 1.204064412570885e-01 1.433473344144717e-01 -7.150754424273067e-05
   6  -1.731104805440569e-04 -6.380536945266338e-04 -1.048834711253078e-03 -5.451824788482530e-04 -7.150754424273067e-05 3.630635150259950e-02
   7  6.360695928174509e-03 -8.307829910016162e-03 -4.944148747659425e-06 -7.506037558158984e-02 4.214578241387365e-02 9.916839782958011e-05
   8  -4.827375006582341e-03 -2.983733405535066e-03 8.514829551848932e-05 1.839219474012860e-02 1.429315416944313e-02 -5.723107806199467e-04
   9  -7.340381801588535e-05 1.032859476183676e-04 -3.878492483904527e-04 -7.268842037813779e-04 3.387054293185724e-06 1.748355377015635e-02
  10  4.925537051112677e-03 -1.475273940226840e-03 2.854563490168429e-04 -4.922270568612913e-03 2.041671267576095e-03 -2.956514041104547e-06
  11  -3.259012890224205e-03 3.327843760615734e-03 -3.511125482116940e-04 9.863833801901367e-04 1.159680951257069e-03 -1.531094614663974e-04
  12  -1.985769820568957e-04 -6.097246824568321e-04 -1.283614883461698e-03 -2.349083197076799e-04 -8.662916002954050e-05 3.202586126367434e-04
  13  -2.545433150585932e-02 -4.611879856118405e-02 -2.356269986285196e-04 -4.299114906416122e-02 -6.681776728541741e-02 6.044586201723239e-05
  14  -6.675029751615352e-02 -3.572353491877039e-02 -1.194481940611323e-04 -4.373619481483002e-02 -2.876145602732291e-02 4.910736735816454e-04
  15  2.558543343025331e-04 6.524249877384136e-04 1.642264835005240e-02 2.384533349568724e-03 5.019487131555507e-04 1.901726783136884e-02
  16  1.916076397451630e-03 6.540365412215782e-03 4.957342053482801e-05 -1.456891648141632e-03 2.504278012450435e-03 4.027377196508374e-04
  17  3.239303341231320e-03 -1.540215476852902e-04 9.776247664957955e-05 -5.785964221710627e-04 5.775626396378741e-04 2.100330022995692e-04
  18  9.306754761077695e-05 2.718321359675783e-04 -2.155753667836535e-03 5.748709405464315e-04 1.965922255655483e-04 8.974272175808948e-04
  19  1.676845753764075e-02 -3.479921737464808e-04 1.988974770889042e-04 1.588250377031197e-03 -2.929183728194590e-03 -1.385735091888147e-04
  20  2.246370836678224e-02 -7.282503362854992e-02 8.666763964019976e-06 -6.695193782362691e-04 5.145482469151239e-03 1.470463233285882e-04
  21  1.273680770299954e-04 5.794597242492934e-04 1.815366987359905e-02 2.349886189105145e-04 3.715381845610037e-06 -1.645743205033861e-03
  22  -9.803563116669162e-03 8.332678520247064e-03 -1.705323100730034e-04 4.662302510474031e-03 -6.446397396944054e-03 5.551215736082099e-04
  23  8.742593081174400e-04 1.290167187913503e-02 -2.295466169001598e-04 4.690355509298118e-03 -9.039869280516935e-03 -1.656927359763676e-05
  24  -1.471492617851987e-04 -6.881754549665348e-04 5.126383460350179e-03 1.201760796068069e-04 -1.298675602631768e-05 5.220522566754256e-03
  25  -1.148613788568786e-01 -9.901998722886274e-02 -5.827362120255694e-05 7.778242925138290e-03 1.662137391188617e-02 3.162104046921138e-04
  26  -9.443316008505356e-02 -5.506801465005831e-01 1.063032545174753e-04 4.960676094360739e-03 -6.351997558476374e-03 8.035905854635257e-04
  27  4.221476430137040e-05 9.078510333266108e-05 -7.018950885361167e-02 -1.001685392257055e-04 -3.687663254750011e-05 5.412041613883401e-03
  28  -6.693802231080154e-03 6.682005720895501e-03 -1.625588251460047e-06 -5.558199953101250e-01 -1.019388505390739e-01 1.397889461557535e-06
  29  1.771227640145062e-02 6.817223200897976e-03 -8.426299101894419e-05 -1.009762991271784e-01 -1.173061575732909e-01 2.196436054592037e-04
  30  -5.571724632318508e-05 -4.585161981187953e-04 5.830284697466413e-03 5.502876455945041e-04 -6.145746067577616e-05 -7.546819140598687e-02
  31  4.462434549767913e-04 -1.904057252297142e-04 -1.044344166433178e-04 -1.572833087294667e-03 -8.023829455555687e-04 -4.400858661444619e-04
  32  -7.048795835004618e-05 -4.625351906058228e-03 3.718602362385111e-04 -2.114180862944522e-03 1.071088069837939e-04 -3.231019955165933e-04
  33  -4.501371935387467e-05 -6.707550576808539e-06 -4.550824233695058e-05 -3.241397974408417e-04 -7.172056705111532e-05 -6.182657822163611e-04
  34  1.008220776338008e-03 1.268319796822069e-03 1.735606938022596e-05 -3.014468553388504e-03 3.272438826340193e-04 2.314200832581724e-05
  35  -1.176741803013415e-04 1.925912834686155e-03 7.374278895284594e-05 -7.951817411738782e-03 -3.842474947117480e-03 -1.596284606994476e-04
  36  5.263213819205619e-05 2.813738416686816e-04 -5.305120631430109e-04 -1.401876901309813e-04 2.809499208825431e-05 -8.186720195430884e-04
  37  -3.035739354066876e-03 -1.919188773187933e-03 -1.181237438114859e-04 1.179597335577987e-03 -4.474992235841205e-05 -4.055497861268251e-05
  38  -1.468862992636119e-03 -3.077078718083772e-03 -9.776791960427450e-05 1.647215922441752e-03 -1.612001670077499e-04 5.112131662083642e-05
  39  -1.906808322041498e-05 -1.362428514555640e-04 -1.889403911294674e-03 1.271469220582519e-05 -1.063846905780937e-05 -3.055036631586511e-05
  40  -9.003659734613777e-04 4.636110391806510e-03 6.747867399501450e-05 -2.878298114481013e-03 -5.474977365163038e-03 4.286924414726552e-05
  41  -5.433074277567604e-04 -5.582620092165098e-03 1.236366527650922e-05 8.816465294016369e-03 -7.376766887917663e-04 -1.130833288627027e-04
  42  -5.007971159159613e-05 -1.380369231439398e-04 -1.366738935461427e-03 1.178938858215890e-04 3.243721626376306e-05 -4.148274113823644e-03
  43  9.202495934029775e-06 -1.770912317899942e-05 -7.558201025408787e-05 -4.189925615086243e-04 5.115665032764949e-05 -8.920138713039206e-05
  44  -8.019427776076449e-05 8.839397454621367e-06 -5.828860487375566e-06 -1.484992835639604e-04 1.564019195869626e-04 6.709062967990187e-05
  45  -2.351409730105352e-04 -7.227771826794107e-04 6.813552936784525e-05 -2.205503516615077e-04 -7.044201519575829e-05 -1.996948844224456e-04
  46  -3.488355782836627e-04 -3.567653670287496e-04 -1.059073302953183e-04 6.708705015841948e-04 1.545113760269626e-03 -8.991825613885976e-04
  47  -1.602598062200311e-04 -2.324567834027791e-04 -6.264482542282207e-05 1.515592562027768e-03 8.791862625819047e-04 1.978274578865928e-05
  48  -8.325611828424728e-06 1.285519662524992e-05 6.209246945513213e-05 5.453610167231726e-04 7.889739593175404e-05 -4.761612219522756e-05
  49  -6.730502664364924e-05 -2.061476865169998e-04 -1.015129647063609e-05 -4.393229581289848e-04 4.307862387012418e-03 -8.962531347642532e-05
  50  7.027282759840443e-04 7.082018475475758e-04 -1.547397019299154e-05 4.132413786119525e-03 1.102307048700141e-03 5.100416439566786e-05
  51  2.294206148863320e-04 8.897398988550045e-04 -4.329063541184496e-05 1.661732744112895e-04 2.317961734440151e-05 -1.854888520299693e-03
  52  -1.399235600808846e-04 1.571104523676731e-04 1.061414738285438e-04 6.246703583363128e-04 1.448092301099130e-03 9.219614152545191e-04
  53  -1.592042513334779e-04 -2.035458663535161e-04 2.155204938251139e-05 1.725067395474261e-03 9.082526036055527e-04 7.876080133098582e-05
  54  1.592775356260012e-05 -4.987538285775028e-05 7.991594341937155e-05 -2.322241948252146e-05 8.429238401164163e-05 1.044381037989639e-05
  55  -3.367446952694253e-04 1.624681669143424e-04 -2.208362383089671e-06 -5.744940986471270e-04 -9.972060850196862e-05 2.466757511289908e-06
  56  1.387223756305414e-03 2.625425251336772e-04 2.490743807250396e-05 2.766896830909416e-04 1.085504935573883e-04 -1.832175501264338e-06
  57  1.125847955039505e-04 3.983782862522982e-04 5.607677472808188e-04 -1.688807838045307e-04 -5.203514614853780e-05 4.459538809864224e-06
  58  7.338366953981920e-04 2.330376827673619e-03 -6.280050852072385e-04 -5.247348639308286e-04 9.782622351420245e-05 -2.570488077386491e-05
  59  1.512703700835838e-04 -3.955711674753781e-04 -1.077326778091894e-04 -3.105448934816180e-04 -4.637063694135080e-05 -1.642481424526125e-05
  60  -1.878012337714480e-03 -1.507197726767495e-03 5.575919286074354e-04 8.504190578600967e-04 9.852205645755063e-06 2.869124456732835e-05
  61  6.431605346799915e-04 1.487809538582366e-03 6.215123863658046e-04 5.348142034521802e-04 2.088847687960541e-04 3.311004838550631e-05
  62  2.576396595517505e-04 1.117448892501427e-04 1.472839250165920e-04 -2.243203359120205e-04 1.366116040291132e-05 1.385335487359265e-05
  63  1.605631760474846e-03 4.892615611318263e-04 5.266690784551678e-04 -8.659437026589667e-04 -6.206612754716678e-05 2.769955138613980e-06
  64  -3.262310534813198e-03 -3.119966139933719e-03 1.847591066712228e-06 2.575672801482382e-04 -1.349539119520349e-03 -5.999227906379757e-07
  65  -3.595154898579367e-03 2.947719473167520e-03 8.629737507170285e-06 2.015893761433962e-04 5.136766715291285e-04 -6.089644057415062e-05
  66  5.987563429898490e-05 9.485456929163825e-05 -2.119916396766583e-03 -6.627562181441837e-04 -1.630296748939274e-04 7.051370228323920e-04
  67  -4.298785357355339e-04 -1.108399808204957e-03 -3.337030258045837e-04 9.154068966593654e-04 1.389285257863415e-04 -4.210915632831056e-04
  68  -1.238908327951850e-03 2.151315714011594e-03 -1.164218415877928e-03 -3.326765353132630e-03 -1.210377748720945e-04 4.714711725041849e-04
  69  1.461630450026730e-04 -4.311343217613950e-04 5.493432700078211e-05 -1.468178094508887e-03 1.193490011434928e-03 2.562267807423932e-04
  70  -2.118460171049441e-04 -6.674131158894425e-04 3.227846676302943e-04 1.897225562228627e-03 3.385725562250752e-04 3.913348674238697e-04
  71  -1.208088481801685e-03 1.935810308375391e-03 1.129615913288212e-03 -1.494544520031296e-03 3.227194646671788e-04 -5.182075667295641e-04
  72  -2.670088159961725e-04 4.303046024153878e-04 1.688467000292781e-05 8.560647738437011e-04 -1.201325194052222e-03 2.541799570757977e-04

             7          8          9         10         11         12
        ---------  ---------  ---------  ---------  ---------  ---------
   1  6.360695928174509e-03 -4.827375006582341e-03 -7.340381801588535e-05 4.925537051112677e-03 -3.259012890224205e-03 -1.985769820568957e-04
   2  -8.307829910016162e-03 -2.983733405535066e-03 1.032859476183676e-04 -1.475273940226840e-03 3.327843760615734e-03 -6.097246824568321e-04
   3  -4.944148747659425e-06 8.514829551848932e-05 -3.878492483904527e-04 2.854563490168429e-04 -3.511125482116940e-04 -1.283614883461698e-03
   4  -7.506037558158984e-02 1.839219474012860e-02 -7.268842037813779e-04 -4.922270568612913e-03 9.863833801901367e-04 -2.349083197076799e-04
   5  4.214578241387365e-02 1.429315416944313e-02 3.387054293185724e-06 2.041671267576095e-03 1.159680951257069e-03 -8.662916002954050e-05
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   8  3.480204258689695e-02 6.587050292270288e-01 2.438442693949487e-04 2.541432233529178e-03 -6.029368630541820e-03 -8.001509737073914e-05
   9  6.890086971817548e-07 2.438442693949487e-04 1.215109417500466e-01 2.348364521120606e-04 1.271599936214177e-04 3.547988239627621e-03
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  48  -2.224209736748778e-03 6.839166397230867e-04 7.606254768704026e-03 3.105230802324943e-04 6.408395100514219e-04 3.725350268759549e-05
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  51  3.780886479571794e-04 1.159484261715950e-04 -1.385614155617159e-03 1.741329189508130e-05 -1.623325980572950e-05 -6.000836626745980e-05
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            13         14         15         16         17         18
        ---------  ---------  ---------  ---------  ---------  ---------
   1  -2.545433150585932e-02 -6.675029751615352e-02 2.558543343025331e-04 1.916076397451630e-03 3.239303341231320e-03 9.306754761077695e-05
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  37  -4.151122752808767e-04 -1.595578902144519e-03 1.439875652733650e-04 7.200181449311394e-03 7.367921474906933e-03 1.548632114846014e-04
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  48  -2.504759166487014e-04 -3.317022678472892e-05 -2.670708759663580e-04 1.082007039126739e-03 7.384717849313882e-04 3.819208687771909e-04
  49  -5.427976313979871e-04 -3.608092720042144e-04 2.047091404589210e-04 2.000170629644360e-05 9.799209270966447e-05 1.295864202222234e-04
  50  2.019217454741432e-03 2.143352396438269e-03 9.899348051611238e-05 8.375410708388008e-04 7.844894958246307e-04 1.739709234503742e-05
  51  5.709589099985195e-04 5.596793262681629e-04 4.055272269732078e-05 1.315491679569800e-05 2.927318430545128e-04 1.945395000353301e-04
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  65  -6.133568969772865e-03 -2.750500525991253e-02 2.245829504568589e-04 2.708230686711624e-04 2.863367544320150e-04 1.404837683487736e-05
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            19         20         21         22         23         24
        ---------  ---------  ---------  ---------  ---------  ---------
   1  1.676845753764075e-02 2.246370836678224e-02 1.273680770299954e-04 -9.803563116669162e-03 8.742593081174400e-04 -1.471492617851987e-04
   2  -3.479921737464808e-04 -7.282503362854992e-02 5.794597242492934e-04 8.332678520247064e-03 1.290167187913503e-02 -6.881754549665348e-04
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   4  1.588250377031197e-03 -6.695193782362691e-04 2.349886189105145e-04 4.662302510474031e-03 4.690355509298118e-03 1.201760796068069e-04
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  42  1.592783233018001e-05 -8.838050907447304e-05 4.102389401770764e-03 7.167379160434767e-05 9.271928695241114e-05 -4.339870713926562e-04
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  59  1.100498044889070e-03 9.453684477245261e-04 2.125949275077473e-05 1.088840887427875e-03 -1.012684141953827e-03 -1.489097288319875e-04
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  69  2.611218384331038e-04 -7.007837783901127e-04 -3.229072775360437e-04 -2.022380429417964e-04 -3.270276239851835e-05 -1.128514808678007e-04
  70  -1.106203681044277e-03 3.412122991340583e-05 3.922584302497900e-04 -7.188168447969101e-06 -4.893526159354539e-04 -1.642253633106639e-04
  71  1.316571327802246e-04 4.890943332963409e-04 -9.852642267693130e-04 3.106118881177587e-04 -5.061677376186173e-04 1.452952618570119e-04
  72  -4.296489955687988e-04 7.133148998746813e-04 -3.490017561911285e-04 1.636063642760505e-04 -1.223062951949926e-04 -5.175336233654949e-05

            25         26         27         28         29         30
        ---------  ---------  ---------  ---------  ---------  ---------
   1  -1.148613788568786e-01 -9.443316008505356e-02 4.221476430137040e-05 -6.693802231080154e-03 1.771227640145062e-02 -5.571724632318508e-05
   2  -9.901998722886274e-02 -5.506801465005831e-01 9.078510333266108e-05 6.682005720895501e-03 6.817223200897976e-03 -4.585161981187953e-04
   3  -5.827362120255694e-05 1.063032545174753e-04 -7.018950885361167e-02 -1.625588251460047e-06 -8.426299101894419e-05 5.830284697466413e-03
   4  7.778242925138290e-03 4.960676094360739e-03 -1.001685392257055e-04 -5.558199953101250e-01 -1.009762991271784e-01 5.502876455945041e-04
   5  1.662137391188617e-02 -6.351997558476374e-03 -3.687663254750011e-05 -1.019388505390739e-01 -1.173061575732909e-01 -6.145746067577616e-05
   6  3.162104046921138e-04 8.035905854635257e-04 5.412041613883401e-03 1.397889461557535e-06 2.196436054592037e-04 -7.546819140598687e-02
   7  -3.877000671905079e-02 1.835133996440086e-02 2.150797934882608e-05 -1.771766512877838e-01 2.928354393104543e-02 -9.278626427136028e-04
   8  1.613475821153620e-02 1.766672267207448e-04 -7.404748286225299e-05 5.336063216111672e-02 -1.954099603845787e-01 3.681044458388106e-05
   9  3.602660567938202e-04 2.652721376877694e-04 9.567450401520521e-05 1.412655088491018e-03 -5.603762368674253e-04 -6.060263067487175e-02
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  11  3.349983022281483e-02 1.196768909134741e-02 3.100401653009071e-04 4.179966507124322e-04 -2.147358332461879e-03 2.102996364519172e-04
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  20  8.031942942034187e-02 -2.053747165763946e-01 -2.079964091574740e-05 9.116985674227293e-03 -2.841706806901122e-02 1.055983483282233e-04
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  22  4.657286839044456e-02 1.280007807066344e-02 5.639283142933299e-06 -5.805682504705784e-02 4.345542464947241e-02 5.314831448975165e-04
  23  2.281384558400603e-02 -4.554689831558698e-02 2.247149659084903e-04 2.435735158839809e-02 3.882506244633349e-02 2.911875693853183e-04
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  25  5.388264996633724e-01 2.282386062193997e-03 -1.131744074996563e-04 4.486450241557305e-03 -7.774096396446009e-02 2.957176798019546e-04
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  28  4.486450241557305e-03 -4.257370428744772e-02 9.264671252769607e-05 9.103720590703968e-01 5.947772781018795e-02 -4.005540811749800e-04
  29  -7.774096396446009e-02 6.330892595507454e-03 1.054370743900519e-04 5.947772781018795e-02 5.756253329051247e-01 6.026324723093777e-04
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  33  3.480892003320532e-04 -5.408683674576146e-04 2.170038536396797e-03 5.848384642360831e-04 9.889550038375781e-05 1.984879845319109e-03
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  35  1.718369287630368e-03 -2.376270906359265e-03 -9.223911906183869e-05 8.663573541047194e-03 -3.626165101600614e-02 -8.923040188762275e-06
  36  -1.409325642621924e-04 -3.848730693106247e-04 -3.567668179756847e-04 3.560019710058298e-04 -1.330949896641530e-04 -1.699754682978547e-03
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  38  1.516049012474955e-03 5.696564268411770e-03 5.908218778821094e-05 -2.326395323075641e-03 1.857871625431150e-03 4.308339241321329e-05
  39  1.380641470853532e-04 3.106883155917658e-04 1.419753664418030e-04 -4.225109778461411e-05 7.397144542634823e-05 1.209427034020768e-05
  40  -3.757345844053721e-02 2.312009345957211e-02 -6.660483432126762e-05 1.405965230214844e-02 4.978003215636972e-03 4.174466971239060e-05
  41  8.571463960394508e-03 1.745583592395947e-02 -2.449123480462390e-05 2.214574650757899e-02 -4.203289324529302e-02 3.809375350980809e-05
  42  2.696797210606555e-04 2.841670102706741e-04 1.526637265302132e-03 -3.557723392938035e-04 -1.619725857030114e-04 2.834943541980654e-03
  43  2.286963265971109e-04 1.645735590610764e-04 5.984252313757224e-05 -7.478676674749218e-05 -7.222709508071523e-04 9.645722362672453e-05
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  45  7.710161964523823e-04 1.348415514989156e-03 2.139309544255409e-03 -2.820161403135902e-04 3.017138146143229e-05 3.504978146400171e-04
  46  1.160992587494192e-03 1.275009251772152e-03 6.067413829246568e-05 -3.043784257100376e-03 -9.343511040420249e-04 1.463220029032685e-05
  47  4.597637338919769e-04 3.588224166926890e-04 -1.646404411340852e-04 -5.608757445521584e-03 -9.007060219619334e-04 -3.329192664867943e-03
  48  7.638002732235361e-05 2.961201284526482e-04 -9.407441964544823e-05 -8.112344238357660e-04 9.398613111291643e-04 -5.923923653535418e-04
  49  2.865312300273648e-04 4.117499027664340e-04 2.414326059298926e-05 -2.425173260288405e-03 1.008050176540265e-03 -2.239026562380971e-05
  50  -2.277908157511700e-03 -9.392882591842920e-04 1.385201836230076e-05 -8.252656689247077e-03 -2.323198292642718e-03 2.128381033812311e-05
  51  -7.488352129296105e-04 -1.867084681410043e-03 1.114827997518600e-04 -3.753549628518714e-04 -6.226146137080756e-05 1.950196114674925e-03
  52  4.027909787773093e-04 -1.866214561975499e-04 -5.749838640684948e-05 -2.224537006304331e-03 -3.727392595482409e-04 1.458180610826041e-04
  53  4.383575120565919e-04 4.418836546289662e-04 2.186987621476560e-04 -6.197056045329635e-03 -9.237408689528881e-04 3.229669404902158e-03
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  55  3.921116888530585e-04 3.854525644705897e-04 -2.508284610490093e-05 3.242162711816765e-04 -1.544027825449434e-04 2.361369053095373e-05
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  58  -1.050307355987719e-03 -4.258996804068667e-03 2.344632966454752e-04 1.339514830838578e-03 -5.850670706025393e-04 1.039089878505604e-04
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  60  1.258004704600413e-03 3.563400956295426e-03 -1.899404302593923e-04 -1.627643058783879e-03 3.192622930817124e-04 -3.155600554163582e-05
  61  -9.287316582073241e-04 -2.157457006116657e-03 -2.405881732944492e-04 -4.329721839856082e-04 -3.993651960553998e-04 -3.734627387197718e-05
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  63  -6.053065748273800e-04 -2.495469011651319e-03 -1.487437622753832e-04 1.427323434168015e-03 -2.089241065789116e-04 -1.337977884906486e-04
  64  1.974872964449065e-04 6.855325349084188e-03 3.203338229877228e-06 -6.040045632211069e-03 1.123734957526532e-03 -4.479406651716411e-05
  65  -2.498490682398269e-03 -4.985206851366997e-03 1.029819812851997e-05 2.940592812551712e-03 -8.358740173297630e-04 -8.187417491263202e-05
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            31         32         33         34         35         36
        ---------  ---------  ---------  ---------  ---------  ---------
   1  4.462434549767913e-04 -7.048795835004618e-05 -4.501371935387467e-05 1.008220776338008e-03 -1.176741803013415e-04 5.263213819205619e-05
   2  -1.904057252297142e-04 -4.625351906058228e-03 -6.707550576808539e-06 1.268319796822069e-03 1.925912834686155e-03 2.813738416686816e-04
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   8  4.289221311332136e-03 -5.237388639065151e-03 -3.946229239820803e-05 -1.882618108522628e-02 -1.916935249805622e-01 -7.099888206034158e-05
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  11  5.686923773247157e-02 -2.819353729736100e-01 -4.040515488485565e-04 -1.760200477618577e-03 2.119024625567290e-04 -2.128783854929003e-05
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  14  -8.848605515691943e-04 2.693036508595939e-03 5.785540059200715e-05 4.384332657982265e-03 3.341796609629757e-03 4.970911739752228e-05
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  20  3.252030267343400e-02 -4.800784662300928e-02 -1.818741974942182e-04 2.291892772838785e-03 2.922847162072778e-03 -6.175538521669832e-05
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            37         38         39         40         41         42
        ---------  ---------  ---------  ---------  ---------  ---------
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            43         44         45         46         47         48
        ---------  ---------  ---------  ---------  ---------  ---------
   1  9.202495934029775e-06 -8.019427776076449e-05 -2.351409730105352e-04 -3.488355782836627e-04 -1.602598062200311e-04 -8.325611828424728e-06
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  48  6.602549443984751e-05 9.461779350086741e-05 -9.424371571790768e-05 -9.118951885414388e-02 1.048427281916273e-01 2.480926655223009e-01
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  50  5.298371141566199e-05 3.855952633146503e-05 3.119793386912661e-05 1.396615368679972e-02 1.754711421146291e-03 1.764805036665647e-03
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  52  4.173606787151452e-05 6.946727459725133e-05 5.184763587119238e-05 4.633776467825521e-03 -4.962635971996268e-03 1.236049675614991e-02
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            49         50         51         52         53         54
        ---------  ---------  ---------  ---------  ---------  ---------
   1  -6.730502664364924e-05 7.027282759840443e-04 2.294206148863320e-04 -1.399235600808846e-04 -1.592042513334779e-04 1.592775356260012e-05
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            55         56         57         58         59         60
        ---------  ---------  ---------  ---------  ---------  ---------
   1  -3.367446952694253e-04 1.387223756305414e-03 1.125847955039505e-04 7.338366953981920e-04 1.512703700835838e-04 -1.878012337714480e-03
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            61         62         63         64         65         66
        ---------  ---------  ---------  ---------  ---------  ---------
   1  6.431605346799915e-04 2.576396595517505e-04 1.605631760474846e-03 -3.262310534813198e-03 -3.595154898579367e-03 5.987563429898490e-05
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            67         68         69         70         71         72
        ---------  ---------  ---------  ---------  ---------  ---------
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  11  -1.390576577123270e-04 -2.687748930559411e-04 5.074952209430106e-04 1.884942133947853e-04 1.223810444173426e-05 -6.378915836463550e-04
  12  -2.866938635010387e-04 1.032768656619901e-04 1.048986713688905e-04 2.387263039803351e-04 -1.311377480664333e-04 6.396761080936329e-05
  13  -2.364189385619872e-02 2.423460936812789e-02 -2.167201458657536e-03 -2.345693903408712e-02 2.439463033290816e-02 1.953526422250607e-03
  14  4.761268440152400e-03 -4.073535456728273e-03 -2.404525570842697e-03 5.017181650521924e-03 -4.226288843381214e-03 2.400818524295190e-03
  15  1.808551690588856e-02 -2.139475847132077e-02 7.035602533152966e-03 -1.815555582138786e-02 2.149084146270210e-02 7.047596221627985e-03
  16  2.166570515134761e-04 3.980220746084388e-04 -3.409088896065213e-04 -9.739204186471478e-05 5.859097469563222e-04 4.040804976427823e-04
  17  2.703523220751181e-04 3.095454242681497e-04 -2.752144495347941e-04 7.782356213625885e-05 4.432968949434971e-04 6.417432180993998e-04
  18  -4.148282190905298e-05 -8.713348617556260e-05 3.951383632019235e-05 1.669006029339597e-04 2.156347861617002e-05 7.249670089328133e-05
  19  -1.128587896856437e-03 2.085733619888556e-04 2.611218384331038e-04 -1.106203681044277e-03 1.316571327802246e-04 -4.296489955687988e-04
  20  1.157653696549910e-05 5.376504895833120e-04 -7.007837783901127e-04 3.412122991340583e-05 4.890943332963409e-04 7.133148998746813e-04
  21  -3.995638036975553e-04 9.982818087506972e-04 -3.229072775360437e-04 3.922584302497900e-04 -9.852642267693130e-04 -3.490017561911285e-04
  22  2.608506679872835e-04 8.746248444648982e-05 -2.022380429417964e-04 -7.188168447969101e-06 3.106118881177587e-04 1.636063642760505e-04
  23  -3.741875141597892e-04 3.045116560765511e-04 -3.270276239851835e-05 -4.893526159354539e-04 -5.061677376186173e-04 -1.223062951949926e-04
  24  1.806658022578066e-04 -1.159810492502228e-04 -1.128514808678007e-04 -1.642253633106639e-04 1.452952618570119e-04 -5.175336233654949e-05
  25  1.575662074392720e-03 -1.390386739619047e-03 -1.066804011046890e-03 1.027179462575328e-03 -1.179941617116508e-03 1.491625510922912e-03
  26  4.214875180798966e-03 -5.553247732384674e-03 1.648174491618304e-03 3.534202261113589e-03 -3.899439501942308e-03 -1.581219515299492e-03
  27  2.453899046880212e-03 -6.498037673435340e-04 -6.249229395215755e-04 -2.417456868995590e-03 7.231702104883989e-04 -5.578877633941343e-04
  28  -1.920060853435879e-03 6.311811206243575e-03 3.020910655746056e-03 -3.163959982282333e-03 2.593763564197066e-03 -1.953462460129590e-03
  29  -2.427831370555023e-03 1.919959147064689e-03 7.092224958128723e-04 -2.633404263616135e-03 1.260180462551129e-03 -1.124647574222287e-03
  30  3.931640779353628e-04 -1.671393374272308e-03 3.930209625339146e-04 -3.582140643296144e-04 1.783117655566430e-03 5.094583179489659e-04
  31  -4.792133232650597e-04 -1.872562427583657e-04 1.939527382865958e-04 -2.059848546946685e-04 -6.847442155189128e-04 -3.876142594061438e-04
  32  -3.201016290400871e-06 -4.279421545458524e-04 -1.118622456677820e-04 -4.567950393618431e-05 -9.717048008432531e-04 -6.012903688689536e-05
  33  3.465207967395551e-05 -3.933254596143380e-05 -2.908894368047578e-05 -1.097452902881885e-04 8.551572037667052e-05 -5.602673193091426e-05
  34  7.974799087653688e-05 7.903164051564944e-05 -1.323090173885409e-04 -6.717646627027798e-06 -5.949658294975707e-05 1.752986927647509e-04
  35  -3.575321108964524e-05 -4.313572229876911e-06 1.072220460479265e-04 -3.911913378177451e-05 -1.803102462824557e-05 -4.537592629364623e-05
  36  -1.148351827669741e-04 4.662347453589844e-05 1.564037116948436e-04 1.615304664003961e-04 -1.090540541592952e-04 1.503048251549143e-04
  37  -7.530290923448910e-05 -3.283068601847919e-05 1.003550732567478e-04 2.655018321905470e-05 -8.233605230867011e-05 -6.995262870060012e-05
  38  1.663578331903906e-06 -7.457183913840530e-05 2.170828164040940e-04 6.002545596497412e-05 1.939022038553555e-05 -2.316178956492457e-04
  39  -3.927298218214857e-05 3.379622912851135e-05 1.152369681198275e-04 4.997173840724781e-05 -7.827470392309141e-05 1.159556074160428e-04
  40  -1.316154250121229e-01 -2.465884010834380e-02 1.250907667989509e-01 -1.307409114468253e-01 -2.509407821479027e-02 -1.250247835395405e-01
  41  -1.984567741953273e-02 -5.332188527247140e-02 2.669648248726612e-02 -1.958013472846878e-02 -5.358394190126152e-02 -2.609242122018924e-02
  42  1.217755432265619e-01 3.253746134454782e-02 -2.334049459000247e-01 -1.214525711124105e-01 -3.295628964470043e-02 -2.341809622813472e-01
  43  -6.614953717981598e-05 -1.253806011704967e-04 1.846250126905091e-04 7.026773320290003e-05 5.744057153559898e-05 -2.788810986066592e-04
  44  5.968254541861839e-05 3.079882646694898e-05 -3.588845165873600e-05 1.860167542604152e-05 6.601033917140106e-05 1.008123885124640e-04
  45  -1.326367669749146e-05 -6.943409345946162e-05 1.193753981407684e-04 -1.097708199400965e-04 -1.018440368092533e-05 -9.950612304032616e-05
  46  6.649644279099753e-05 -1.022498672229206e-04 3.316266351284514e-05 7.283444052839927e-05 -7.792302072259089e-05 -7.503676867463838e-05
  47  -7.762356488139055e-06 4.848209886167479e-05 -6.068343222365158e-06 1.957756922549292e-06 -1.153876656532354e-05 -1.172834317580973e-05
  48  -3.660446472111833e-05 8.187593300039084e-05 -4.009395592405318e-05 -8.013073587442854e-05 2.626618375752010e-05 -1.445476626865672e-05
  49  -8.460298925178078e-05 -1.032028142670255e-04 1.335026784295146e-04 3.408914088023907e-05 1.211964395361406e-05 -1.731153963790977e-04
  50  2.601376260236155e-07 -8.012877022898698e-05 -6.792181373354092e-05 1.632313351707104e-05 2.443957412400638e-05 2.650969680726215e-05
  51  -1.271043413270661e-06 2.180567084371933e-05 -1.264386026211447e-05 -2.555398132135419e-07 3.756580484011556e-05 3.509780281708915e-05
  52  4.488987909098685e-05 -5.728280770278538e-05 -1.185638661242716e-05 5.123285877553507e-05 2.094258804343635e-05 2.065093591616107e-06
  53  3.985819280113989e-05 -1.498811743076353e-05 2.944417047817671e-05 1.252524785277931e-07 1.744144989893059e-05 3.455098037813409e-05
  54  7.980155362283248e-05 -6.424862507353399e-05 -6.233063660418536e-05 1.556916061004610e-05 1.776785482545534e-06 -9.513291503726595e-05
  55  5.486144400990156e-05 -4.687529495664075e-05 4.304136493951671e-05 7.016382603322602e-05 8.008354703209833e-05 -9.180294984548198e-05
  56  3.487241748006964e-05 3.611001638641198e-05 -1.075996711501215e-04 7.158744777524539e-07 -4.203396090658035e-05 1.243451891917713e-04
  57  -3.336180964071578e-05 3.378730198791197e-05 -1.736091955999576e-05 -2.592793884833081e-05 5.975442620388335e-05 3.643861586070561e-05
  58  -6.783843571524922e-05 4.796513922268944e-05 2.875684999292805e-05 -8.804499107683411e-05 1.034211386131273e-05 1.718218205683936e-05
  59  4.402879489884270e-05 6.628647147783120e-05 -1.328636798303418e-04 4.553053992717437e-05 1.026827416555735e-04 1.738178204639673e-04
  60  2.075219417002616e-05 -1.942009214134233e-05 -4.353142267626842e-05 -6.746720997777289e-05 -1.245245731997663e-04 -4.411925723576959e-05
  61  3.019736958230490e-05 4.367350197233971e-05 -7.143892801313168e-05 4.938618393228456e-06 -2.645429463925264e-05 9.013456447621443e-05
  62  3.560748561490246e-05 5.380408921347446e-05 -1.132237959999838e-04 2.044384153077061e-05 1.027195736507530e-04 9.405092665434878e-05
  63  2.820385264640235e-05 2.082677167669633e-05 -9.146085755210032e-05 2.333740247786875e-05 1.687392947792576e-04 -2.029231883152183e-05
  64  -6.504847993236626e-03 -1.501648286630648e-02 -2.474002178082940e-03 -6.555047393009411e-03 -1.469909224931475e-02 2.469209924935503e-03
  65  -8.560039870028624e-04 -2.037413925477967e-04 -9.425388289428793e-04 -8.353361791287039e-04 7.905194332252438e-05 9.544085480414632e-04
  66  1.176335049876919e-02 2.608317906847750e-02 1.990041294119187e-03 -1.187969446874567e-02 -2.598009075480506e-02 1.925768947643761e-03
  67  1.518664820674670e-01 1.417827609815599e-02 -1.368594641624095e-01 1.085372325998479e-02 1.234975020652541e-03 -1.636956314028659e-02
  68  1.417827609815599e-02 5.740567705891167e-02 -3.109377047427007e-02 1.151517096169632e-03 1.188673532481668e-03 -4.950552339747557e-03
  69  -1.368594641624095e-01 -3.109377047427007e-02 2.479098136214802e-01 1.641413623692314e-02 5.034289958947853e-03 -2.268779399106843e-02
  70  1.085372325998479e-02 1.151517096169632e-03 1.641413623692314e-02 1.511152424790357e-01 1.424135624335096e-02 1.366455409721981e-01
  71  1.234975020652541e-03 1.188673532481668e-03 5.034289958947853e-03 1.424135624335096e-02 5.756512740417944e-02 3.121005123939338e-02
  72  -1.636956314028659e-02 -4.950552339747557e-03 -2.268779399106843e-02 1.366455409721981e-01 3.121005123939338e-02 2.486384459105095e-01


Dipole moment derivatives:

 Atom        dMuX/dX            dMuX/dY         dMuX/dZ (a.u.)
------  -----------------  -----------------  -----------------
    1      -0.6864831490      -0.1612747945      -0.0085041987
    2      -1.3912134453      -0.1639585030      -0.0118636603
    3      -1.2104998980       0.3097574755      -0.0160976448
    4      -0.3419081576      -0.4246980035      -0.0005620692
    5      -1.1498619346      -0.3422075266       0.0354747249
    6      -0.9249034927       0.0171538620       0.0160656594
    7      -0.1118394105       0.2419762643      -0.0097104948
    8       1.1757798146      -0.0875936309       0.0170462676
    9       1.5268836372       0.1548806054       0.0092598539
   10       1.8140977069      -0.0509501122       0.0008736735
   11       0.2627522736       0.4054336754      -0.0114707840
   12       0.0702646724       0.1015793817      -0.0012515678
   13       0.3880382933       0.2423303883      -0.0006341585
   14       0.2881370960      -0.2555957184       0.0012888738
   15      -0.0067170058      -0.0171728341      -0.0338658422
   16       0.1009505228       0.0026949454       0.0647538584
   17       0.0132771551       0.0451567806       0.0135634309
   18       0.0972455596       0.0087186933      -0.0451800295
   19      -0.1081486632       0.1198246554       0.0051423623
   20       0.0601938062      -0.0488263326      -0.0025967132
   21       0.0734011024      -0.0634754463       0.0215226984
   22       0.1362225589       0.0260416326      -0.0095332988
   23      -0.0192232338      -0.0091179451       0.0848019303
   24       0.0140943269       0.0486185200      -0.1083436609

 Atom        dMuY/dX            dMuY/dY         dMuY/dZ (a.u.)
------  -----------------  -----------------  -----------------
    1      -0.1219335995      -1.3296146749      -0.0014995312
    2      -0.1800283674      -0.5739761498      -0.0117529859
    3      -0.3531249089      -0.7991895117       0.0192324510
    4      -0.3601970569      -0.5661611900      -0.0094503046
    5      -0.2873142233      -0.9246879601       0.0156715254
    6      -0.1728282223      -0.4061562769       0.0185280412
    7       0.5727656484      -0.7719238640       0.0139577579
    8       0.4984830923       0.3284232940      -0.0118156562
    9      -0.0562058369       1.6296047687       0.0003085120
   10       0.1304631663       1.2725396350      -0.0291639538
   11       0.1922362861       0.5699434314      -0.0100220833
   12       0.1566542935       0.5874909872       0.0076782338
   13       0.1857733677       0.3695403287      -0.0022855842
   14      -0.2210890077       0.2877969684      -0.0028217503
   15      -0.0065094288       0.1031598862      -0.0281395682
   16       0.0538485130      -0.0185258135      -0.0516474616
   17      -0.0641652788       0.1708040413       0.0405492214
   18       0.0645667470      -0.0114200652       0.0611460013
   19      -0.0051468448       0.0017430156       0.0184380478
   20       0.0352341936      -0.0015001492       0.0398002329
   21      -0.0350092517       0.0075848361      -0.0645405687
   22      -0.0957274691       0.0368756003       0.0096659306
   23       0.0530252936       0.1008716375      -0.0161675844
   24       0.0611518116       0.1005369529       0.0325948827

 Atom        dMuZ/dX            dMuZ/dY         dMuZ/dZ (a.u.)
------  -----------------  -----------------  -----------------
    1       0.0000328884       0.0001157993      -0.3635542700
    2       0.0006553645       0.0000965893      -0.3907588724
    3       0.0006002116       0.0000087672      -0.2783250062
    4       0.0004968013      -0.0000544727      -0.1811125329
    5       0.0022151696       0.0001369573      -0.3111472566
    6       0.0002478586      -0.0000414579      -0.2756328673
    7       0.0007374026      -0.0000089617       0.0296268185
    8      -0.0028963001       0.0000132778       0.1551519485
    9      -0.0001086623      -0.0002489846       0.2686103094
   10      -0.0009642577      -0.0002121179       0.3634369384
   11      -0.0016903826       0.0000856780      -0.0020623676
   12      -0.0016515569       0.0000631648       0.2652252200
   13       0.0033042670       0.0005288459       0.2362575498
   14       0.0038431325      -0.0002152826       0.2488896407
   15       0.0034087541       0.0000128376       0.1529013072
   16       0.0613940061      -0.0285498246      -0.0489637423
   17      -0.0015877594      -0.0000281563       0.1267718750
   18      -0.0537656086       0.0295481789      -0.0469730245
   19      -0.0003959929      -0.0003912292       0.1171302037
   20      -0.0272367804       0.0339648236      -0.0155477181
   21       0.0505578475      -0.0381209357      -0.0190581744
   22       0.0006513281      -0.0001474135       0.1199615060
   23       0.0552327391       0.0445161105      -0.0445458376
   24      -0.0588333338      -0.0289096275      -0.0452950389

*** Vibrational Frequency Analysis ***

Vibrational Frequencies Before Projection of Rotation/Translation
  1         80.49768037483572i
  2          4.25728604517290i
  3          2.88703149576826i
  4          2.49981700457255i
  5         14.53662714316433
  6         16.70201633476189
  7         20.08676444468675
  8         69.48525646984908
  9         97.41382483157143
 10        111.75721696205406
 11        135.34630912367092
 12        154.77269912327057
 13        176.26007250585232
 14        210.48311319303573
 15        250.12485848064634
 16        303.27895933654639
 17        311.82765065031231
 18        362.15386556907123
 19        397.03785183068641
 20        404.97760862543294
 21        423.21115090530884
 22        451.98838034630307
 23        491.82678680093278
 24        554.77231276003783
 25        636.99469075580839
 26        648.96011079901871
 27        710.93013377207842
 28        751.16045621788703
 29        754.69202379939020
 30        780.57415754271972
 31        822.48321248261902
 32        845.78619525439854
 33        945.68811464324551
 34        998.43082773698109
 35       1054.50052206632495
 36       1090.32803864440689
 37       1099.14844418517600
 38       1178.12627906583725
 39       1179.85722038263384
 40       1181.78566670737882
 41       1216.45739596293583
 42       1236.34330601307965
 43       1267.40109631493442
 44       1290.26384367372498
 45       1318.85527098155012
 46       1350.47953104002568
 47       1383.84896968198382
 48       1408.39187195408272
 49       1455.60522852955910
 50       1473.04306398516269
 51       1488.99203483552560
 52       1517.60198637475651
 53       1519.62413072246591
 54       1539.45502220794720
 55       1540.93785641359023
 56       1541.35536013886758
 57       1546.16180391006151
 58       1551.39210869040699
 59       1579.62373838490998
 60       1632.66711957979601
 61       1685.78365429559335
 62       1724.98315648554649
 63       3083.11266702998637
 64       3087.38304712596027
 65       3088.22644193997940
 66       3153.36491025080159
 67       3163.17407182135139
 68       3174.79157001005433
 69       3179.99108514299905
 70       3209.21097523833441
 71       3212.79445941617860
 72       3313.83065615798523

Remove Rotational and Translational Modes

Center of Mass at: -0.059564354943 0.040227963497 0.000682264931

Failed to create inertia tensor file.
Failed to create output file to save moments of inertia!
Translational-Rotational degrees of freedom:   6
Point Group Symmetry:        C1h
Rotational symmetry number:  2
Coordinates of molecule in Eckart frame: 
O       1.0280950621     -4.8450027563     -0.0003295756
O      -5.8525985615      0.6503836261      0.0000322529
N      -1.8577771904      2.4504858683      0.0000989095
N       4.3382651199     -0.0352828702      0.0000187609
N      -2.4051723917     -2.0467363509      0.0000614759
N       2.5662520195      3.8550626406     -0.0002863925
C       1.7242123831     -0.3766286553      0.0005569375
C       0.7096257455      2.0384643114      0.0001801724
C       0.2187798360     -2.6173476657      0.0001188993
C      -3.5092709307      0.3844135653      0.0000958213
C       4.7316269815      2.5242708144     -0.0004766399
C      -2.8759776029      5.0349854979      0.0000180444
C       6.2550747753     -2.0346545319      0.0003054988
C      -4.2016902158     -4.1777318274     -0.0002181049
H       6.5963431016      3.3417156733     -0.0008191889
H      -2.2256640064      6.0471537474     -1.6787153373
H      -4.9273384706      4.8903969359      0.0002098502
H      -2.2253574130      6.0473447870      1.6785147661
H       8.1199511536     -1.1539287537     -0.0042075023
H       6.0404927248     -3.2261351190     -1.6696015635
H       6.0461884465     -3.2206585581      1.6749007715
H      -3.0939687355     -5.9100968647      0.0031749383
H      -5.4070388737     -4.0801597268      1.6720214697
H      -5.4022784716     -4.0841562334     -1.6761828075
Vibrational Frequencies/Thermochemical Analysis After Removing Rotation and Translation
Temperature (Kelvin):     300.00
Mode      Eigenvalue(AU)      Frequency(cm-1)    Intensity(km/mol)          Vib.Temp(K)              ZPE(AU)       Vib.Energy(AU)             -T*S(AU)
  1          0.0156464150        80.4301532560i
  2         0.0133434390        68.5917412610         2.1312305112        98.6845482670         0.0001562635         0.0008023670        -0.0020106997
  3         0.0189262919        97.2903098566         1.0494906809       139.9738525725         0.0002216436         0.0007456086        -0.0016829205
  4         0.0217377023       111.7423214639         0.0700582363       160.7663009168         0.0002545677         0.0007181395        -0.0015540544
  5         0.0263260937       135.3288760575        19.2487752640       194.7008306787         0.0003083019         0.0006748932        -0.0013773156
  6         0.0300955760       154.7058413857         2.6470783851       222.5789255490         0.0003524458         0.0006408199        -0.0012551732
  7         0.0342866161       176.2498180147         3.0997848775       253.5747504460         0.0004015266         0.0006044548        -0.0011375964
  8         0.0409449700       210.4769830190         8.1523979177       302.8181761824         0.0004795019         0.0005499072        -0.0009805289
  9         0.0486573540       250.1223729849         0.6416534630       359.8569293577         0.0005698207         0.0004915354        -0.0008322222
 10         0.0589979588       303.2780917444         2.2231669676       436.3333097084         0.0006909184         0.0004210217        -0.0006737045
 11         0.0606609135       311.8264844162         0.1326820359       448.6320829093         0.0007103930         0.0004104775        -0.0006516037
 12         0.0704512511       362.1535626187        12.9243994322       521.0388316914         0.0008250465         0.0003526504        -0.0005366676
 13         0.0772373748       397.0375261547        17.0479618639       571.2272088928         0.0009045181         0.0003166359        -0.0004698778
 14         0.0787819287       404.9772816632         0.8524547194       582.6503215198         0.0009226062         0.0003088815        -0.0004559307
 15         0.0823288991       423.2104279825        17.3169253150       608.8827771323         0.0009641443         0.0002916739        -0.0004254995
 16         0.0879270362       451.9875650718        18.6912106831       650.2851197738         0.0010297035         0.0002661613        -0.0003816400
 17         0.0956771088       491.8266925575        21.3608183289       707.6026076668         0.0011204637         0.0002339922        -0.0003283522
 18         0.1079218662       554.7706781343         1.5950250562       798.1615972561         0.0012638606         0.0001899972        -0.0002588537
 19         0.1239170625       636.9937362768        19.2751347105       916.4578411004         0.0014511786         0.0001435517        -0.0001894178
 20         0.1262447077       648.9589603528         1.1151528052       933.6724898489         0.0014784373         0.0001377125        -0.0001809617
 21         0.1383001590       710.9298208482         0.1344769165      1022.8314215406         0.0016196174         0.0001107497        -0.0001426900
 22         0.1461263236       751.1600985265         8.8805856241      1080.7116663973         0.0017112687         0.0000959093        -0.0001221670
 23         0.1468133140       754.6915621043         9.6862047600      1085.7924659440         0.0017193139         0.0000946974        -0.0001205081
 24         0.1518483422       780.5740461750        25.0164233927      1123.0302033390         0.0017782786         0.0000862346        -0.0001089960
 25         0.1600009983       822.4826483694         0.1373968351      1183.3250930738         0.0018737534         0.0000739938        -0.0000925701
 26         0.1645343042       845.7860371070        16.9394490738      1216.8522254718         0.0019268424         0.0000679028        -0.0000844977
 27         0.1839685878       945.6876705043         8.0673949295      1360.5830505201         0.0021544351         0.0000467090        -0.0000569526
 28         0.1942288857       998.4305721819        20.9634479237      1436.4655012446         0.0022745923         0.0000382004        -0.0000461451
 29         0.2051361689      1054.4992923770        51.0397907847      1517.1328851401         0.0024023262         0.0000307723        -0.0000368378
 30         0.2121060456      1090.3278356014        14.3428766234      1568.6802513123         0.0024839497         0.0000267676        -0.0000318730
 31         0.2138218155      1099.1477241167         8.6422759538      1581.3696319563         0.0025040428         0.0000258608        -0.0000307542
 32         0.2291856957      1178.1255115771         0.2237108972      1694.9968286913         0.0026839675         0.0000189487        -0.0000222965
 33         0.2295225622      1179.8571684430         0.7283731773      1697.4882040730         0.0026879125         0.0000188190        -0.0000221391
 34         0.2298977077      1181.7855984691         0.1264107517      1700.2626816191         0.0026923058         0.0000186756        -0.0000219651
 35         0.2366423913      1216.4565396611        51.5744070927      1750.1445785738         0.0027712920         0.0000162701        -0.0000190550
 36         0.2405108992      1236.3425442555        16.7818714078      1778.7550401856         0.0028165956         0.0000150280        -0.0000175592
 37         0.2465528357      1267.4010249729        70.5208174474      1823.4396054571         0.0028873521         0.0000132687        -0.0000154492
 38         0.2510003582      1290.2634454255         6.2983191005      1856.3323064321         0.0029394365         0.0000121024        -0.0000140562
 39         0.2565622946      1318.8544932895        33.1796730027      1897.4669181370         0.0030045717         0.0000107827        -0.0000124859
 40         0.2627143879      1350.4792334320        34.9905665407      1942.9661741357         0.0030766182         0.0000094851        -0.0000109485
 41         0.2692056631      1383.8475330227        62.7989557545      1990.9739300404         0.0031526367         0.0000082803        -0.0000095271
 42         0.2739802643      1408.3912960336         9.6829137356      2026.2856180218         0.0032085516         0.0000074903        -0.0000085986
 43         0.2831648977      1455.6047617518        82.3987066713      2094.2127394342         0.0033161117         0.0000061713        -0.0000070550
 44         0.2865572015      1473.0428465287        27.6743414433      2119.3013213423         0.0033558386         0.0000057438        -0.0000065565
 45         0.2896598554      1488.9919907611        62.2430770752      2142.2477295379         0.0033921734         0.0000053781        -0.0000061310
 46         0.2952253877      1517.6015231976       137.4893384346      2183.4089354312         0.0034573508         0.0000047782        -0.0000054345
 47         0.2956188243      1519.6239783158        29.3706698526      2186.3186890847         0.0034619583         0.0000047384        -0.0000053883
 48         0.2994766279      1539.4549574938        13.1789359859      2214.8499843382         0.0035071366         0.0000043644        -0.0000049554
 49         0.2997650760      1540.9377203352        20.6324660068      2216.9832700443         0.0035105145         0.0000043377        -0.0000049245
 50         0.2998462830      1541.3551636999        24.0289954270      2217.5838556122         0.0035114655         0.0000043302        -0.0000049158
 51         0.3007813246      1546.1617307152         0.4690873378      2224.4991764058         0.0035224157         0.0000042446        -0.0000048169
 52         0.3017987576      1551.3918292074        17.6928157332      2232.0238418773         0.0035343307         0.0000041534        -0.0000047115
 53         0.3072907734      1579.6234513743       118.6517362890      2272.6413393947         0.0035986471         0.0000036932        -0.0000041806
 54         0.3176095388      1632.6669048018         8.9774304058      2348.9562009770         0.0037194890         0.0000029595        -0.0000033374
 55         0.3279420695      1685.7811185351       660.7168537592      2425.3728670720         0.0038404921         0.0000023684        -0.0000026614
 56         0.3355678842      1724.9815006479       346.8910175975      2481.7713770031         0.0039297971         0.0000020081        -0.0000022508
 57         0.5997707815      3083.1123932851         8.5049837587      4435.7461728514         0.0070238471         0.0000000053        -0.0000000057
 58         0.6006015368      3087.3828781954        28.6149158386      4441.8902197368         0.0070335759         0.0000000052        -0.0000000056
 59         0.6007655986      3088.2262354527        37.4434717103      4443.1035776197         0.0070354972         0.0000000052        -0.0000000056
 60         0.6134372588      3153.3647079343        17.5650843517      4536.8198270322         0.0071838936         0.0000000039        -0.0000000041
 61         0.6153454589      3163.1737808709        14.1950256729      4550.9323705231         0.0072062403         0.0000000037        -0.0000000040
 62         0.6176054302      3174.7911281122         5.5615487446      4567.6465207034         0.0072327066         0.0000000035        -0.0000000038
 63         0.6186169659      3179.9909116203         9.9337467123      4575.1275712958         0.0072445526         0.0000000035        -0.0000000037
 64         0.6243012529      3209.2109009528         0.2570934380      4617.1670558552         0.0073111206         0.0000000030        -0.0000000032
 65         0.6249983092      3212.7941079570         0.9309547959      4622.3222998839         0.0073192837         0.0000000030        -0.0000000032
 66         0.6446533555      3313.8305683871         1.1910869071      4767.6858272231         0.0075494617         0.0000000019        -0.0000000020


-----------------------
THERMOCHEMISTRY
-----------------------

Temperature         = 300.00 K
Pressure            = 1.0 atm
Total Mass          = 194.080375682000038751 AMU

-----------------------
INNER ENERGY
-----------------------

CAUTION: Thermal rotational energy is printed out for both linear
         and non-linear molecules. Please choose the appropriate
         value depending on your system.

Inner energy, U = Eelec + ZPE + Evib + Erot + Etrans
Eelec  - total energy from electronic structure calculation
ZPE    - zero temperature vibrational energy from frequency calculation
Evib   - finite temperature correction to ZPE due to population of 
         excited vibrational states (vibrational thermal energy)
Erot   - rotational thermal energy
Etrans - translational thermal energy

Summary of thermal and non-thermal (ZPE) contributions to inner energy, U:
Vibrational zero point energy (ZPE)                     = 0.190272903101507351 AU =   119.31819683 kcal/mol
Thermal vibrational energy (Evib)                       = 0.009206737673676713 AU =     5.77345129 kcal/mol
Thermal rotational energy (Erot) of linear molecule     = 0.000949443153306380 AU =     0.59578470 kcal/mol
Thermal rotational energy (Erot) of non-linear molecule = 0.001424164729959570 AU =     0.89367705 kcal/mol
Thermal translational energy (Etrans)                   = 0.001424164729959570 AU =     0.89367705 kcal/mol


Summary of total thermal and non-thermal corrections for a linear molecule:
Total thermal (Evib+Erot+Etrans) correction             = 0.011580345556942663 AU =     7.26291304 kcal/mol
Total non-thermal (ZPE) correction                      = 0.190272903101507351 AU =   119.31819683 kcal/mol
--------------------------------------------------------------------------------------------
Total correction                                        = 0.201853248658450030 AU =   126.58110987 kcal/mol


Summary of total thermal and non-thermal corrections for a non-linear molecule:
Total thermal (Evib+Erot+Etrans) correction             = 0.012055067133595852 AU =     7.56080539 kcal/mol
Total non-thermal (ZPE) correction                      = 0.190272903101507351 AU =   119.31819683 kcal/mol
--------------------------------------------------------------------------------------------
Total correction                                        = 0.202327970235103211 AU =   126.87900222 kcal/mol


-----------------------
ENTHALPY
-----------------------

Enthalpy, H = U + kB*T
          kB is Boltzmann's constant
Thermal enthalpy correction (kB*T)                      = 0.000949443153306380 AU =     0.59578470 kcal/mol

-----------------------
ENTROPY
-----------------------

There are four entropic (S) contributions: electronic (Selec),
vibrational (Svib), translational (Strans), and rotational (Srot).
The entropic corrections given below have been multiplied by
temperature (T) to give the units of energy.
T*S = T*(Selec+Svib+Srot+Strans

CAUTION: 1. The electronic entropy correction printed below is not
            applicable for systems with spatial degeneracies besides spin
            degeneracies, such as, the OH radical. The electronic entropy
            correction printed below accounts only for spin degeneracies,
            and hence, cannot be used for systems with spatial degeneracies.
         2. The rotational entropy printed below corresponds to systems
            with symmetry number, sn = 1. However, we also print a list of
            rotational entropy corrections corresponding to other symmetry numbers.
            Please exercise caution and choose the appropriate rotational entropy
            correction for your system depending on the system's symmetry number.

Electronic entropy (T*Selec)                            = 0.000000000000000000 AU =     0.00000000 kcal/mol
Vibrational entropy (T*Svib)                            = 0.016487414906958327 AU =    10.34601127 kcal/mol
Translational entropy (T*Strans)                        = 0.019935541576915898 AU =    12.50974388 kcal/mol
Rotational entropy (T*Srot)                             = 0.014977098772893393 AU =     9.39827338 kcal/mol
--------------------------------------------------------------------------------------------
Total entropy correction (T*S)                          = 0.051400055256767614 AU =    32.25402853 kcal/mol


List of rotational entropy corrections for symmetry numbers, sn=1 to 20, 24, and 60, is given below:
sn = 1           T*Srot =     9.39827338 kcal/mol          T*S =    32.25402853 kcal/mol
sn = 2           T*Srot =     8.98530689 kcal/mol          T*S =    31.84106204 kcal/mol
sn = 3           T*Srot =     8.74373699 kcal/mol          T*S =    31.59949213 kcal/mol
sn = 4           T*Srot =     8.57234041 kcal/mol          T*S =    31.42809556 kcal/mol
sn = 5           T*Srot =     8.43939490 kcal/mol          T*S =    31.29515004 kcal/mol
sn = 6           T*Srot =     8.33077050 kcal/mol          T*S =    31.18652565 kcal/mol
sn = 7           T*Srot =     8.23892988 kcal/mol          T*S =    31.09468503 kcal/mol
sn = 8           T*Srot =     8.15937392 kcal/mol          T*S =    31.01512907 kcal/mol
sn = 9           T*Srot =     8.08920059 kcal/mol          T*S =    30.94495574 kcal/mol
sn = 10          T*Srot =     8.02642841 kcal/mol          T*S =    30.88218356 kcal/mol
sn = 11          T*Srot =     7.96964406 kcal/mol          T*S =    30.82539921 kcal/mol
sn = 12          T*Srot =     7.91780402 kcal/mol          T*S =    30.77355916 kcal/mol
sn = 13          T*Srot =     7.87011579 kcal/mol          T*S =    30.72587094 kcal/mol
sn = 14          T*Srot =     7.82596340 kcal/mol          T*S =    30.68171854 kcal/mol
sn = 15          T*Srot =     7.78485850 kcal/mol          T*S =    30.64061365 kcal/mol
sn = 16          T*Srot =     7.74640744 kcal/mol          T*S =    30.60216258 kcal/mol
sn = 17          T*Srot =     7.71028822 kcal/mol          T*S =    30.56604336 kcal/mol
sn = 18          T*Srot =     7.67623411 kcal/mol          T*S =    30.53198925 kcal/mol
sn = 19          T*Srot =     7.64402168 kcal/mol          T*S =    30.49977683 kcal/mol
sn = 20          T*Srot =     7.61346192 kcal/mol          T*S =    30.46921707 kcal/mol
sn = 24          T*Srot =     7.50483753 kcal/mol          T*S =    30.36059268 kcal/mol
sn = 60          T*Srot =     6.95892553 kcal/mol          T*S =    29.81468068 kcal/mol


-----------------------
GIBBS FREE ENTHALPY
-----------------------

Gibbs free enthalpy, G    = H - T*S = U + kB*T - T*S
                     G    = Eelec + ZPE + Evib + Erot + Etrans + kB*T - T*S
Total correction, G-Eelec = ZPE + Evib + Erot + Etrans + kB*T - T*S
                  G-Eelec = ZPE + Evib + Erot + Etrans + kB*T - T*Selec - T*Svib - T*Srot - T*Strans

Total correction (G-Eelec) for a linear molecule        = 0.151269183494178922 AU =    94.92286604 kcal/mol
Total correction (G-Eelec) for a non-linear molecule    = 0.151743905070832102 AU =    95.22075839 kcal/mol


*********** WARNING ***********
1 imaginary frequencies found!
ZPVE does not include imaginary modes
Thermochemical Analysis is Suspect
Total processing time: 418.08 sec 

 Job finished: Fri Mar 24 00:03:18 2023

