| Startfile from command line: water-tda.inp


|       ***********************************************************
|       *                 TeraChem v1.9-2023.08-dev               *
|       *                   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 comino       ceturtdiena, 2023. gada 17. augusts, 23:30:07 EEST  *
|       *  Supported architecture SMs: 35 52 61 70 80             *
|       *  Build cuda_11.8.r11.8/compiler.31833905_0              *
|       *  Git Version: c64cd2447177582f771b61e281af288c614c900d  *
|       ***********************************************************


| Job started   Wed Mar 19 19:44:57 2025
| On fire-21-01 (available memory: 302012 MB)

| ######################################### RUNTIME INFO ##########################################
| terachem  water-tda.inp 

|  NVRM version: NVIDIA UNIX x86_64 Kernel Module  535.161.08  Tue Mar  5 22:42:15 UTC 2024
|  GCC version:  

|  	linux-vdso.so.1 (0x00007f8ce9a4c000)
|  	libcurl.so.4 => /lib/x86_64-linux-gnu/libcurl.so.4 (0x00007f8ce9992000)
|  	libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f8ce9976000)
|  	libmpi.so.12 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libmpi.so.12 (0x00007f8ce8000000)
|  	libdftbplus.so => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libdftbplus.so (0x00007f8ce7cc8000)
|  	libfsockets.so => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libfsockets.so (0x00007f8ce996d000)
|  	libxmlf90.so => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libxmlf90.so (0x00007f8ce9946000)
|  	libthcbox.so.1 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libthcbox.so.1 (0x00007f8ce613a000)
|  	libOpenMM.so => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libOpenMM.so (0x00007f8ce5ce0000)
|  	libnvToolsExt.so.1 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libnvToolsExt.so.1 (0x00007f8ce5a00000)
|  	libgpubox.so.1 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libgpubox.so.1 (0x00007f8ce9939000)
|  	libtensorbox.so.1 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libtensorbox.so.1 (0x00007f8ce991e000)
|  	libiobox.so.1 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libiobox.so.1 (0x00007f8ce9918000)
|  	libintbox.so.1 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libintbox.so.1 (0x00007f8c9c38a000)
|  	libsqmbox.so.1 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libsqmbox.so.1 (0x00007f8c9bfdf000)
|  	libgridbox.so.1 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libgridbox.so.1 (0x00007f8c9b57d000)
|  	libdftbox.so.1 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libdftbox.so.1 (0x00007f8c9b48e000)
|  	libcibox.so.1 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libcibox.so.1 (0x00007f8c9ae8f000)
|  	libccbox.so.1 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libccbox.so.1 (0x00007f8c9aa15000)
|  	libsimbox.so.1 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libsimbox.so.1 (0x00007f8ce98f9000)
|  	liboptbox.so.1 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/liboptbox.so.1 (0x00007f8ce98c2000)
|  	libprotobuf.so.25 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libprotobuf.so.25 (0x00007f8c9a742000)
|  	libcommbox.so.1 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libcommbox.so.1 (0x00007f8ce9861000)
|  	libssl.so.3 => /lib/x86_64-linux-gnu/libssl.so.3 (0x00007f8ce5c3c000)
|  	libcrypto.so.3 => /lib/x86_64-linux-gnu/libcrypto.so.3 (0x00007f8c9a2fe000)
|  	libcuda.so.1 => /lib/x86_64-linux-gnu/libcuda.so.1 (0x00007f8c98691000)
|  	libcudart.so.11.0 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libcudart.so.11.0 (0x00007f8c98200000)
|  	libcublas.so.11 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libcublas.so.11 (0x00007f8c92400000)
|  	libcufft.so.10 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libcufft.so.10 (0x00007f8c81400000)
|  	libcusparse.so.11 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libcusparse.so.11 (0x00007f8c70600000)
|  	libcusolver.so.11 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libcusolver.so.11 (0x00007f8c5e200000)
|  	libcublasLt.so.11 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libcublasLt.so.11 (0x00007f8c39c00000)
|  	libimf.so => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libimf.so (0x00007f8c39400000)
|  	libsvml.so => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libsvml.so (0x00007f8c37400000)
|  	libirng.so => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libirng.so (0x00007f8c37000000)
|  	libstdc++.so.6 => /lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f8c36dd4000)
|  	libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f8c98506000)
|  	libiomp5.so => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libiomp5.so (0x00007f8c36800000)
|  	libcilkrts.so.5 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libcilkrts.so.5 (0x00007f8c36400000)
|  	libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f8ce983d000)
|  	libintlc.so.5 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libintlc.so.5 (0x00007f8c36000000)
|  	libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f8c35dd7000)
|  	/lib64/ld-linux-x86-64.so.2 (0x00007f8ce9a4e000)
|  	libnghttp2.so.14 => /lib/x86_64-linux-gnu/libnghttp2.so.14 (0x00007f8ce5c12000)
|  	libidn2.so.0 => /lib/x86_64-linux-gnu/libidn2.so.0 (0x00007f8c984e5000)
|  	librtmp.so.1 => /lib/x86_64-linux-gnu/librtmp.so.1 (0x00007f8c984c6000)
|  	libssh.so.4 => /lib/x86_64-linux-gnu/libssh.so.4 (0x00007f8c98193000)
|  	libpsl.so.5 => /lib/x86_64-linux-gnu/libpsl.so.5 (0x00007f8c984b2000)
|  	libgssapi_krb5.so.2 => /lib/x86_64-linux-gnu/libgssapi_krb5.so.2 (0x00007f8c9813f000)
|  	libldap-2.5.so.0 => /lib/x86_64-linux-gnu/libldap-2.5.so.0 (0x00007f8c980e0000)
|  	liblber-2.5.so.0 => /lib/x86_64-linux-gnu/liblber-2.5.so.0 (0x00007f8c980cf000)
|  	libzstd.so.1 => /lib/x86_64-linux-gnu/libzstd.so.1 (0x00007f8c92331000)
|  	libbrotlidec.so.1 => /lib/x86_64-linux-gnu/libbrotlidec.so.1 (0x00007f8c980c1000)
|  	librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f8ce9838000)
|  	libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f8ce5c0d000)
|  	libifport.so.5 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libifport.so.5 (0x00007f8c35a00000)
|  	libifcoremt.so.5 => /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/lib/libifcoremt.so.5 (0x00007f8c36c3e000)
|  	libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f8c984ad000)
|  	libunistring.so.2 => /lib/x86_64-linux-gnu/libunistring.so.2 (0x00007f8c36656000)
|  	libgnutls.so.30 => /lib/x86_64-linux-gnu/libgnutls.so.30 (0x00007f8c35815000)
|  	libhogweed.so.6 => /lib/x86_64-linux-gnu/libhogweed.so.6 (0x00007f8c98079000)
|  	libnettle.so.8 => /lib/x86_64-linux-gnu/libnettle.so.8 (0x00007f8c922eb000)
|  	libgmp.so.10 => /lib/x86_64-linux-gnu/libgmp.so.10 (0x00007f8c8137e000)
|  	libkrb5.so.3 => /lib/x86_64-linux-gnu/libkrb5.so.3 (0x00007f8c70535000)
|  	libk5crypto.so.3 => /lib/x86_64-linux-gnu/libk5crypto.so.3 (0x00007f8c8134f000)
|  	libcom_err.so.2 => /lib/x86_64-linux-gnu/libcom_err.so.2 (0x00007f8c984a7000)
|  	libkrb5support.so.0 => /lib/x86_64-linux-gnu/libkrb5support.so.0 (0x00007f8c9806b000)
|  	libsasl2.so.2 => /lib/x86_64-linux-gnu/libsasl2.so.2 (0x00007f8c81334000)
|  	libbrotlicommon.so.1 => /lib/x86_64-linux-gnu/libbrotlicommon.so.1 (0x00007f8c81311000)
|  	libp11-kit.so.0 => /lib/x86_64-linux-gnu/libp11-kit.so.0 (0x00007f8c39ac5000)
|  	libtasn1.so.6 => /lib/x86_64-linux-gnu/libtasn1.so.6 (0x00007f8c812f9000)
|  	libkeyutils.so.1 => /lib/x86_64-linux-gnu/libkeyutils.so.1 (0x00007f8c98064000)
|  	libresolv.so.2 => /lib/x86_64-linux-gnu/libresolv.so.2 (0x00007f8c70521000)
|  	libffi.so.8 => /lib/x86_64-linux-gnu/libffi.so.8 (0x00007f8c922de000)
| #################################################################################################

| Checking Amazon Cloud instance ID...   Not found
| Cannot find license.dat file /global/software/TeraChem/2023.08-intel-2022.1.2-CUDA-11.8.0/license.dat


| 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: 19
|  AVAILABLE: 981
| **************************************************************

-----------------------------------
Processed Input file:
                      run energy
              coordinates water.xyz
                   charge 0
                 spinmult 1
                   method wb97xd3
                    basis cc-pvdz
                   purify no
                     xtol 1e-06
                  threall 1e-14
                 convthre 1e-08
                precision mixed
                      cis yes
             cisnumstates 3
               cismaxiter 50
-----------------------------------
Jobname: water
Scratch data will be generated
Scratch directory: ./scr.water
| Random number seed: 1389686999

XYZ coordinates water.xyz
Molden File Output: ./scr.water/water.molden
Using basis set: cc-pvdz
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: 1.00e-08
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-06
PRECISION: MIXED
Single/Double precision threshold: 1.00e-05
TeraChem will select linear algebra engine
Density matrix purification turned off
DFT Functional requested: wb97xd3
Method: wB97X-D3
  wB97X-D3 exchange/correlation functional:  1.0
  Full range Hartree-Fock exchange:          0.195728
  LR Hartree-Fock exchange:                  0.804272
  Range Correction Scaling:                  0.250 a.u. 
Wavefunction: RESTRICTED

 DFT-D code reimplemented following the
 code by S.Grimme, University Bonn 
 based on DFTD3 V3.2 Rev 0         
 
Please cite DFT-D3 work done with this code as:
S. Grimme, J. Antony, S. Ehrlich and H. Krieg,
J. Chem. Phys. 132 (2010), 154104
If used with BJ-damping cite also
S. Grimme, S. Ehrlich and L. Goerigk,
J. Comput. Chem. 32 (2011), 1456-1465
For DFT-D2 the reference is
S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799
DFT grid type: 1
Using dynamic DFT grids.
Initial guess generated by maximum overlap

********************************************
***** SINGLE POINT ENERGY CALCULATIONS *****
********************************************
Starting TensorBox...
| TeraChem will select linear algebra engine
| Using cuSolver for matrix diagonalization

| using 2 out of 2 CUDA devices
|   Device 0: NVIDIA A100-SXM4-40GB, 40339MB, CC 8.0 -- CPU THREAD 0
|   Device 1: NVIDIA A100-SXM4-40GB, 40339MB, CC 8.0 -- CPU THREAD 1
| -------------------------------------------------------------------
| CPU Memory Available: 128981.75 MegaWords 
| GPU Memory Available: 4786.41 MegaWords 
| Maximum recommended basis set size: 26600 basis functions
|  (limited by GPU memory)
| -------------------------------------------------------------------
| Initialize GPUBox with 128 MW of memory

****** QM coordinates ******
O         0.0119228122         0.0093403606        -0.0064820555  
H         0.2650771080         0.9093319223         0.2741563556  
H         0.6072002347        -0.2640720693        -0.7301743968  

Basis set:       cc-pvdz
Total atoms:     3
Total charge:    0
Total electrons: 10 (5-alpha, 5-beta)
Number electrons modeled by ECPs: 0
Total orbitals:  25
Total AO shells: 12 (7 S-shells; 4 P-shells; 1 D-shells; 0 F-shells; 0 G-shells)
Spin multiplicity: 1
Nuclear repulsion energy (QM atoms): 9.008364589277 a.u.

DFTD Energy:    -0.0000018 hartree
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 3187 (1062 points/atom)
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 8841 (2947 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
| Skip purify step
|                 >>> SWITCHING TO GRID 1 <<<
|    1     0.7481339110     -75.9658763750     9.9999724415    -6.1723772316     -75.9658763750     0.22  
|                 >>> SWITCHING TO GRID 0 <<<
|    2     0.2898845417      -0.3155128466    10.0000961073    -6.7430556641     -76.2813892216     0.05  
|    3     0.0771339041      -0.1110932746    10.0000205483    -6.4324227817     -76.3924824963     0.03  
|    4     0.0112875904      -0.0081220140    10.0000388479    -6.4928335119     -76.4006045103     0.03  
|                 >>> SWITCHING TO GRID 1 <<<
|    5     0.0023181105      +0.0003916932     9.9999761772    -6.4882505943     -76.4002128171     0.03  
|    6     0.0006596693      -0.0000146142     9.9999761568    -6.4898744342     -76.4002274313     0.03  
|    7     0.0001146620      -0.0000012899     9.9999761547    -6.4899378089     -76.4002287213     0.03  
|    8     0.0000181907      -0.0000000758     9.9999761533    -6.4899324435     -76.4002287970     0.03  
|    9     0.0000043346      -0.0000000003     9.9999761528    -6.4899304725     -76.4002287973     0.03  
|   10     0.0000013799      -0.0000000001     9.9999761527    -6.4899305212     -76.4002287974     0.03  
|   11     0.0000001868      -0.0000000000     9.9999761526    -6.4899305029     -76.4002287974     0.03  
|   12     0.0000000147      +0.0000000000     9.9999761526    -6.4899304869     -76.4002287974     0.04  
|   13     0.0000000029      +0.0000000000     9.9999761526    -6.4899304840     -76.4002287974     0.03  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.4002287974 a.u.
| WARNING: Final energy is higher than the lowest energy by   0.00037571.
DISPERSION CONTRIBUTION TO ENERGY: -0.0000017521 a.u.
HOMO-LUMO GAP: 14.497 eV
CENTER OF MASS: {0.059399, 0.044402, -0.031274} ANGS
DIPOLE MOMENT: {1.415774, 1.045380, -0.739280} (|D| = 1.908866) DEBYE
Writing out molden info

Running Mulliken population analysis...


  Restricted CIS Parameters
--------------------------------------------
Number of occupied orbitals:             5
Number of virtual orbitals:             20
Number of molecular orbitals:           25
Number of basis functions:              25
Multiplicity of target state:      singlet

 Generating 2nd functional diffs
      Davidson Diagonalization Parameters
-----------------------------------------------
Number of roots to find:                    3
Number of guess vectors:                    3
Maximum subspace size:                     30
Number of vectors to save:                  3
Collapse vectors per root:                  2
Number of CSFs:                           100
Maximum Davidson iterations:               50
Residual convergence:                 1.0e-04
Orthogonality tolerance:              1.0e-12
Use incremental sigma vectors:             No

Davidson memory usage:  78.08 kB

Guess Vectors:
  5 ->  6 : D -> V :     0.532754
  4 ->  6 : D -> V :     0.603592
  5 ->  7 : D -> V :     0.608237

  Root           Eigenvalue       Energy Change        Residual
-------------------------------------------------------------------
Iteration:    0   Subspace Size:    3
Root: 1:         0.29384233         0.29384233         0.05900729  
Root: 2:         0.36710466         0.36710466         0.04557366  
Root: 3:         0.38706506         0.38706506         0.13085687  

Iteration:    1   Subspace Size:    6
Root: 1:         0.29202933        -0.00181301         0.01047866  
Root: 2:         0.36379284        -0.00331182         0.00659831  
Root: 3:         0.37567397        -0.01139110         0.02352271  

Iteration:    2   Subspace Size:    9
Root: 1:         0.29194732        -0.00008201         0.00094969  
Root: 2:         0.36375068        -0.00004216         0.00119669  
Root: 3:         0.37505963        -0.00061434         0.00701521  

Iteration:    3   Subspace Size:   12
Root: 1:         0.29194678        -0.00000054         0.00008557  Converged
Root: 2:         0.36375003        -0.00000065         0.00004240  Converged
Root: 3:         0.37503869        -0.00002093         0.00130059  

Iteration:    4   Subspace Size:   13
Root: 1:         0.29194678        -0.00000000         0.00008557  Converged
Root: 2:         0.36375003        -0.00000000         0.00004240  Converged
Root: 3:         0.37503813        -0.00000056         0.00020468  

Iteration:    5   Subspace Size:   14
Root: 1:         0.29194678        -0.00000000         0.00008557  Converged
Root: 2:         0.36375003        -0.00000000         0.00004240  Converged
Root: 3:         0.37503812        -0.00000001         0.00002320  Converged

Davidson converged in 5 iterations
14 sigma vectors were formed

  Root   Total Energy (a.u.)   Ex. Energy (a.u.)     Ex. Energy (eV)     Ex. Energy (nm)
-----------------------------------------------------------------------------------------
     1        -76.10828202          0.29194678          7.94427467        156.06738914
     2        -76.03647876          0.36375003          9.89814041        125.26011506
     3        -76.02519068          0.37503812         10.20530473        121.48997402

Unrelaxed excited state dipole moments:

  Root       Dx         Dy         Dz         |D|  (Debye)
------------------------------------------------------------
     1    -0.9254    -0.6833     0.4834     1.2478
     2    -0.7826    -0.5783     0.4086     1.0554
     3    -1.2163    -0.8981     0.6354     1.6401

Transition dipole moments:

  Root       Tx         Ty         Tz         |T| (a.u.)
----------------------------------------------------------
     1     0.2098    -0.1279     0.2209     0.3304
     2     0.0000     0.0000    -0.0000     0.0000
     3     0.4442     0.3281    -0.2320     0.5990

Transition dipole moments between excited states:

    Transition       Tx         Ty         Tz         |T| (a.u.)
------------------------------------------------------------------
     1 ->    2    -0.4160     1.4266     1.2211     1.9234
     1 ->    3    -0.1015     0.0618    -0.1070     0.1599
     2 ->    3    -0.0000    -0.0000    -0.0000     0.0000

Velocity transition dipole moments:

  Root       Tx         Ty         Tz         |T| (a.u.)
----------------------------------------------------------
     1    -0.1536     0.0936    -0.1617     0.2419
     2    -0.0000    -0.0000     0.0000     0.0000
     3    -0.2107    -0.1556     0.1101     0.2842

Magnetic transition dipole moments and rotational strengths:

  Root       Lx         Ly         Lz       R(len)     R(vel) (a.u.)
--------------------------------------------------------------------
     1    -0.0442     0.1515     0.1297     0.0000    -0.0000
     2     0.2142     0.1582    -0.1119    -0.0000    -0.0000
     3    -0.0000    -0.0000     0.0000     0.0000     0.0000


Electric transition quadrupole moments (Cartesian):

   Root       Qxy        Qxz        Qyz        Qxx        Qyy        Qzz       norm (a.u.)
--------------------------------------------------------------------------------------------
     1     0.0051     0.0211     0.0437     0.0798    -0.0359    -0.0438     0.1094
     2    -0.1657    -0.0773    -0.0747     0.0821     0.1716    -0.2535     0.3734
     3     0.0674    -0.1794     0.1683     0.3478     0.5190     0.3857     0.7772

Root 1: Largest CI coefficients:
  5 ->  6 : D -> V :   0.999043

Root 2: Largest CI coefficients:
  5 ->  7 : D -> V :   0.996739

Root 3: Largest CI coefficients:
  4 ->  6 : D -> V :  -0.992913

  Final Excited State Results:

  Root   Total Energy (a.u.)   Ex. Energy (eV)   Osc. (a.u.)   < S^2 >   Max CI Coeff.      Excitation
------------------------------------------------------------------------------------------------------------
     1         -76.10828202        7.94427467       0.0212      0.0000      0.999043     5 ->  6 : D -> V
     2         -76.03647876        9.89814041       0.0000      0.0000      0.996739     5 ->  7 : D -> V
     3         -76.02519068       10.20530473       0.0897      0.0000     -0.992913     4 ->  6 : D -> V

| Total processing time: 1.09 sec 

| Job finished: Wed Mar 19 19:45:02 2025

