  ______     .______    __    ______     _______.  
 /  __  \    |   _  \  |  |  /      |   /       |  
|  |  |  |   |  |_)  | |  | |  ,----'  |   (----`  
|  |  |  |   |   _  <  |  | |  |        \   \      
|  `--'  '--.|  |_)  | |  | |  `----.----)   |     
 \_____\_____\______/  |__|  \______|_______/      

Qbics 2.0 (Release)
Specific flag:  Qbics Team Release
Commit:         a5ae7fef1b78ebeb4738d48e4655f81c8573a219
Platform:       Linux
Compiled by:    zhangjun@SZBL-Precision-7920-Tower
Compiling date: Mar 30 2026 16:11:27
C++ compiler:   g++ (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0
C++ options:    -O2 --std=c++17 -fopenmp -ffast-math -fno-finite-math-only -fexpensive-optimizations -Wall -mavx2 -mfma
MPI compiler:   MPI disabled
Libraries:      ../third-party/libxc-6.2.2/lib/libxc.a ../third-party/dftd3-0.9/libdftd3.a ../third-party/hdf5-hdf5_1.14.6/lib/libhdf5_hl.a ../third-party/hdf5-hdf5_1.14.6/lib/libhdf5.a ../third-party/plumed-2.9.2/lib/libplumed.a -lz ../third-party/fftw-3.3.10/lib/libfftw3.a ../third-party/fftw-3.3.10/lib/libfftw3_omp.a ../third-party/xtb-6.5.0/lib/libxtb.a ../third-party/xtb-6.5.0/lib/libmctc-lib.a  ../third-party/dl-find/libdlf.a -L/opt/intel/oneapi/mkl/2021.4.0/lib/intel64 -Wl,--no-as-needed -lmkl_intel_lp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -lgfortran -lquadmath -ldl

Contributors (sort by the time joining the project):
 * Zhang, Jun (张鋆)
 * Pan, Zhijun (潘志君)
 * Zhao, Ruoqi (赵若淇)
 * Hou, Xudong (侯旭东)
 * Zhang, Yong (张勇)
 * Zhang, Xiaoyong (张效勇)
 * Tang, Zhen (唐振)
 * Huang, Shuai (黄帅)
 * Zhang, Haoyu (张浩宇)
 * Yang, Jitai (杨积泰)
 * Lu, Yangyi (陆扬懿)
 * Xu, Yang (许扬)
 * Wang, Yingjie (王英杰)
 * Zhu, Hong (朱虹)
 * Ren, Haisheng (任海生)
 * Wang, Shiyu (王诗煜)
 * Jin, Bangjing (金邦景)

Academic Support:
 * Gao, Jiali (高加力)
 * Liu, Wenjian (刘文剑)
 * Wu, Yundong (吴云东)

Main technical references:
 * Molecular Integral (libreta)            : Zhang, J. J. Chem. Theory Comput. 2018, 14, 572.
 * Molecular Integral (libreta)            : Zhang, J.; Tian, L. Phys. Chem. Chem. Phys. 2021, 23, 20323.
 * Block-localized Excitation (BLE)        : Bao, P.;  Hettich, C. P.; Shi, Q.; Gao, J. J. Chem. Theory Comput. 2021, 17, 240.
 * Target State Optimization (TSO)         : Zhang, J.; Tang, Z.; Zhang, X.; Zhu, H.; Zhao, R.; Lu, Y.; Gao, J. J. Chem. Theory Comput. 2023, 19, 1777.
 * Excimer Energy Decomposition            : Zhao, R.; Christian, H.; Zhang, J.; Liu, M.; Gao, J. J. Phys. Chem. Lett. 2023, 14, 2917.
 * Excimer Energy Decomposition            : Hettich, C.; Zhang, X.; Kemper, D.; Zhao, R.; Zhou, S.; Lu, Y.; Gao, J.; Zhang, J.; Liu, M. JACS Au 2023, 3, 1800.
 * Many-Body Energy Decomposition (MB-EDA) : Tang, Z.; Zhu, H.; Pan, Z.; Gao, J.; Zhang, J. Phys. Chem. Chem. Phys. 2024, 26, 17549.
 * Projected Hybrid Orbitals (PHO)         : Zhao, Z.; Wang, Y.; Gao, J.; Zhang, J. J. Chem. Theory Comput. 2024, 20, 10574.
 * Kinetic Isotope Effects (KIE)           : Major, D. T.; Gao, J. J. Mol. Graph. Model. 2005, 24, 121.

Other technical references:
 * libxc     : SoftwareX 2018, 7, 1.
 * libdfd    : https://github.com/dftd3/simple-dftd3
 * PLUMED    : Comp. Phys. Comm. 2014, 185, 604.
 * PLUMED    : Nat. Methods 2019, 16, 670.
 * OpenBLAS  : https://github.com/OpenMathLib/OpenBLAS
 * DL-Find   : J. Phys. Chem. A, 2009, 113, 11856.
 * libfftw   : https://fftw.org/
 * xTB GFN-1 : J. Chem. Theory Comput. 2017, 13, 1989.
 * xTB GFN-2 : J. Chem. Theory Comput. 2019, 15, 1652.
 * GKS-EDA   : J. Phys. Chem. A 2014, 118, 2531.
 * GKS-EDA   : WIREs Comput. Mol. Sci. 2020, 10, e1460.
 * DFT       : See references in output.
 * HDF5      : https://www.hdfgroup.org

For latest information on the software, please visit:

http://www.qbics.info

For any suggestions, comments, and questions on the theory and
implementation of Qbics, please feel free to contact:

Dr. Jun Zhang, zhangjun@szbl.ac.cn

If you used this software in your work, please cite these references:

Zhang, J.; Pan, Z.; Zhao, R.; Hou, X.; Zhang, X.; Tang, Z.;Zhang, Y.; Wu, Y.; Liu, W.; Gao, J. Qbics - Quantum biology,informatics and chemistry server; Shenzhen Bay Laboratory: Shenzhen, China, 2023

Program starts at Tue Jun  9 09:08:29 2026.
Command line: " qbics-linux-cpu a2.inp -n 24 "
Job name:          a2
Master process ID: 2059216
Scratch directory:                   ./
Current working path:                /disk/zhangjun/qbics-work/input-library/tutorial/tutorials-mseda/
Absolute path of the program:        /disk/zhangjun/soft-source-env/qbics-source/bin/
Maximum memory for each MPI process: Unlimited
Maximum disk for each MPI process:   Unlimited

User: zhangjun
# Physical nodes: 1
Physical node names: SZBL-Precision-7920-Tower 
MPI is disabled in this version.
 Rank                       Hostname          Memory (GB)   #Cores  #OpenMP
    0      SZBL-Precision-7920-Tower                  251       96       24
CUDA is disabled in this version.

-------------------------------------------------------------------
Input file: "a2.inp"
-------------------------------------------------------------------
mol
 C                  1.40501800    0.00020500    0.16613500
 O                  1.96732200    0.00002100    1.32250100
 C                  1.50655000   -1.29318400   -0.61925100
 H                  2.50836500   -1.41216900   -1.04690200
 H                  1.29901100   -2.14677000    0.02291600
 H                  0.76955900   -1.24977400   -1.42041200
 C                  1.50473300    1.29462300   -0.61784400
 H                  2.50613100    1.41506600   -1.04604700
 H                  0.76730100    1.25123500   -1.41860400
 H                  1.29676400    2.14733100    0.02537900
 C                 -1.57069600   -0.00057700   -0.15915200
 O                 -1.45955200   -0.00147400   -1.36266600
 C                 -1.67202400    1.28071400    0.63059600
 H                 -0.94198800    1.27894000    1.44059400
 H                 -1.51130700    2.13358300   -0.02305300
 H                 -2.66412500    1.34977500    1.08181900
 C                 -1.67029600   -1.28074500    0.63266100
 H                 -1.50557100   -2.13424000   -0.01918900
 H                 -0.94255800   -1.27573200    1.44471600
 H                 -2.66346000   -1.35183900    1.08123100
end

basis
    cc-pvdz
end

scf
    charge  0
    spin2p1 1
    type    u
end

eda
    type mseda
    frag 0 1  1-10
    frag 0 1 11-20
    # Orbital partition for fragment 1
    orb1  32 1 1-15 17-86 : 1-85
    orb1   0 1         16 : 86
    orb1  32 1     87-172 : 87-172
    # Orbital partition for fragment 2
    orb2  32 1           1-86 : 1-86
    orb2  32 1 87-101 103-172 : 87-171
    orb2   0 1            102 : 172
    # Orbital partition for the whole molecule
    orb  64 1 1-31 33-172 : 1-171
    orb   0 1          32 : 172
end

task
    eda m062x
end


-------------------------------------------------------------------

Step 1: Task: Energy decomposition analysis for intermolecular interaction.

Rearrage atoms of complex molecule according to the fragments' partition.
-------------------------------------------------------------------
Source: Input file
-------------------------------------------------------------------
    # Symbol Charge      X/Angstrom      Y/Angstrom      Z/Angstrom
-------------------------------------------------------------------
    1      C      6      1.40501800      0.00020500      0.16613500
    2      O      8      1.96732200      0.00002100      1.32250100
    3      C      6      1.50655000     -1.29318400     -0.61925100
    4      H      1      2.50836500     -1.41216900     -1.04690200
    5      H      1      1.29901100     -2.14677000      0.02291600
    6      H      1      0.76955900     -1.24977400     -1.42041200
    7      C      6      1.50473300      1.29462300     -0.61784400
    8      H      1      2.50613100      1.41506600     -1.04604700
    9      H      1      0.76730100      1.25123500     -1.41860400
   10      H      1      1.29676400      2.14733100      0.02537900
   11      C      6     -1.57069600     -0.00057700     -0.15915200
   12      O      8     -1.45955200     -0.00147400     -1.36266600
   13      C      6     -1.67202400      1.28071400      0.63059600
   14      H      1     -0.94198800      1.27894000      1.44059400
   15      H      1     -1.51130700      2.13358300     -0.02305300
   16      H      1     -2.66412500      1.34977500      1.08181900
   17      C      6     -1.67029600     -1.28074500      0.63266100
   18      H      1     -1.50557100     -2.13424000     -0.01918900
   19      H      1     -0.94255800     -1.27573200      1.44471600
   20      H      1     -2.66346000     -1.35183900      1.08123100
-------------------------------------------------------------------

Multi-State Energy Decomposition Analysis for Excited States.
References:
 [1] Zhao, R.; Christian, H.; Zhang, J.; Liu, M.; Gao, J. J. Phys. Chem. Lett. 2023, 14, 2917.
 [2] Hettich, C.; Zhang, X.; Kemper, D.; Zhao, R.; Zhou,S.; Lu, Y.; Gao, J.; Zhang, J.; Liu, M. JACS Au 2023, 3, 1800. 

Calculate diabatic state [A.B].

-------------------------------------------------------------------
Source: Input file
-------------------------------------------------------------------
    # Symbol Charge      X/Angstrom      Y/Angstrom      Z/Angstrom
-------------------------------------------------------------------
    1      C      6      1.40501800      0.00020500      0.16613500
    2      O      8      1.96732200      0.00002100      1.32250100
    3      C      6      1.50655000     -1.29318400     -0.61925100
    4      H      1      2.50836500     -1.41216900     -1.04690200
    5      H      1      1.29901100     -2.14677000      0.02291600
    6      H      1      0.76955900     -1.24977400     -1.42041200
    7      C      6      1.50473300      1.29462300     -0.61784400
    8      H      1      2.50613100      1.41506600     -1.04604700
    9      H      1      0.76730100      1.25123500     -1.41860400
   10      H      1      1.29676400      2.14733100      0.02537900
   11      C      6     -1.57069600     -0.00057700     -0.15915200
   12      O      8     -1.45955200     -0.00147400     -1.36266600
   13      C      6     -1.67202400      1.28071400      0.63059600
   14      H      1     -0.94198800      1.27894000      1.44059400
   15      H      1     -1.51130700      2.13358300     -0.02305300
   16      H      1     -2.66412500      1.34977500      1.08181900
   17      C      6     -1.67029600     -1.28074500      0.63266100
   18      H      1     -1.50557100     -2.13424000     -0.01918900
   19      H      1     -0.94255800     -1.27573200      1.44471600
   20      H      1     -2.66346000     -1.35183900      1.08123100
-------------------------------------------------------------------

Build basis set for the molecule ... done (0.004 seconds)
 # of contracted Gaussian shells:              84
 # of contracted spherical Gaussian functions: 172
 # of contracted Cartesian Gaussian functions: 180
 # of primitive Gaussian shells:               200
 # of primitive spherical Gaussian functions:  336
 # of primitive Cartesian Gaussian functions:  344
 # of general contracted blocks:               76
 Highest angular momentum:                     2
 Highest contraction Degree:                   9
 Highest general contracted block size:        2
 Largest (tightest) exponent:                  11720.00000000
 Smallest (most diffuse) exponent:             0.12200000
 Type of Gaussian basis set to be used:        Spherical (5d/7f/9g/11h ...)
  thus # of basis functions:                   172
 General contraction blocks:
  # of Blocks:                                 76
  # of Unit blocks:                            68

No pseudopotential information.

No ghost atoms are set.

Calculate GTO pair data ... done (0.002 seconds)
Calculate multipole and differential matrices ... done (0.005 seconds)
Diagonalize the overlap matrix ... done (0.008 seconds)
 Minimum eigenvalue of the overlap matrix: 2.93292215E-03
 Linear dependence threshold:              1.00000000E-08
Calculate electron-nuclear attraction energy matrix ... done (0.003 seconds)
No pseudopotential matrix needs to be calculated.
Calculate core matrix ... done
Calculate Schwarz estimates ... done (0.005 seconds)
Build DFT grids:
 Generate SG3 points and prune ... done (1.703 seconds)
 # of grid points: 165028

No polarized continuum model is applied.

 ---- Self Consistent Field Energy Begun -----------------
 =========================================================

A Kohn-Sham SCF calculation is required.
 Exchange-correlation functional: M062X
  which is a hybrid meta-generalized gradient approximation (meta-GGA) functional.
 Exact Hartree exchange coefficient: 0.54000000
 References:
  [1] Y. Zhao and D. G. Truhlar.,  Theor. Chem. Acc. 120, 215 (2008)

SCF Structure:
 # of electrons:       64
 # of alpha electrons: 32
 # of beta electrons:  32
 2S+1:                 1
 Spin alignment:       Unrestricted
 Temperature:          0.00000000 Kelvin
 # of basis functions: 172

SCF convergence conditions:
 Max # of iterations:           128
 Energy convergence threshold:  1.0E-06
 Density convergence threshold: 1.0E-06
 DIIS convergence acceleration: Yes
 Density damping:               Yes
 Damping factor:                3.000E-01
 Schwarz tolerance:             1.000E-10

SCF block-localization configuration:
 Block localization is based on molecule fragmentation:
 # of blocks: 2
 Block 1: 
  Charge: 0; 2S+1: 1; # of atoms: 10
  Atom indices: 1 2 3 4 5 6 7 8 9 10 
  # electrons:       32
  # alpha electrons: 16
  # beta electrons:  16
  # basis functions: 86
 Block 2: 
  Charge: 0; 2S+1: 1; # of atoms: 10
  Atom indices: 11 12 13 14 15 16 17 18 19 20 
  # electrons:       32
  # alpha electrons: 16
  # beta electrons:  16
  # basis functions: 86

Fock matrix formation method: Direct (2e integrals computed on-the-fly)

Initial guess: Superposition of molecular fragments ...
 Fragment   1: ... done
 Fragment   2: ... done
 Guess energy: -386.11739232 Hartree
 done (53.317 seconds)

---------------------------------------------------------------------------------------------
 Under targeted state orbitals (TSO) constraint
---------------------------------------------------------------------------------------------
  #it           SCF energy            2e energy    |deltaE|    |deltaP| Orbital  Time/second
---------------------------------------------------------------------------------------------
    1        -386.12127615         542.77255180   3.884E-03   1.446E-07   guess        6.301
    2        -386.12233699         542.85965309   1.061E-03   1.859E-05    diis        6.433
    3        -386.12241638         542.81584018   7.940E-05   9.702E-06    diis        6.167
    4        -386.12242430         542.83414887   7.921E-06   6.387E-07    diis        6.028
    5        -386.12242735         542.82996400   3.041E-06   7.108E-07    diis        5.983
    6        -386.12242778         542.82903149   4.298E-07   8.134E-07    diis        6.027
---------------------------------------------------------------------------------------------
 Great (^ _ ^) SCF has converged in 6 iterations. (36.972 seconds)
 Average memory used by each MPI process: 0 GB 0 MB 0 KB 0 B
 Average disk used by each MPI process:   0 GB 0 MB 0 KB 0 B
---------------------------------------------------------------------------------------------

SCF Energies
============
Kinetic energy:                             383.51860407 Hartree
Electron-nuclear attraction energy:       -1672.48053233 Hartree
Pseudopotential energy:                       0.00000000 Hartree
Exchange-correlation energy:                -26.04834662 Hartree
Electron Coulomb energy:                    570.78058734 Hartree
Electron exchange energy:                   -27.95155585 Hartree
Nuclear repulsion energy:                   386.05881561 Hartree
PCM solvation energy:                         0.00000000 Hartree
Grimme dispersion energy:                     0.00000000 Hartree
----------------------------------------------------------------
SCF energy (E):                            -386.12242778 Hartree
Virial quotien (V/T):                        -2.00678930

Molecular Orbitals
==================
k = Gamma
Alpha HOMO-LUMO (32-33) gap: 1.275 eV
Beta HOMO-LUMO (32-33) gap:  1.275 eV
              Alpha                Alpha          Beta                 Beta
    #   Occupancies     Energies/Hartree   Occupancies     Energies/Hartree
    1         1.000         -19.62598028         1.000         -19.62598010
    2         1.000         -10.64251318         1.000         -10.64251330
    3         1.000         -10.55205437         1.000         -10.55205433
    4         1.000         -10.55202682         1.000         -10.55202678
    5         1.000          -1.12524563         1.000          -1.12524516
    6         1.000          -0.86092199         1.000          -0.86092199
    7         1.000          -0.79845867         1.000          -0.79845867
    8         1.000          -0.61163796         1.000          -0.61163805
    9         1.000          -0.52610504         1.000          -0.52610518
   10         1.000          -0.51916590         1.000          -0.51916584
   11         1.000          -0.51545629         1.000          -0.51545637
   12         1.000          -0.46613517         1.000          -0.46613525
   13         1.000          -0.44255575         1.000          -0.44255561
   14         1.000          -0.43866647         1.000          -0.43866648
   15         1.000          -0.39034813         1.000          -0.39034694
   16         1.000          -0.31415391         1.000          -0.31415358
   17         0.000          -0.00766068         0.000          -0.00766054
   18         0.000           0.10827980         0.000           0.10827983
   19         0.000           0.15110541         0.000           0.15110547
   20         0.000           0.15977930         0.000           0.15977931
   21         0.000           0.16922328         0.000           0.16922337
   22         0.000           0.18857324         0.000           0.18857334
   23         0.000           0.21028781         0.000           0.21028786
   24         0.000           0.23321217         0.000           0.23321208
   25         0.000           0.30851642         0.000           0.30851618
   26         0.000           0.31454696         0.000           0.31454677
   27         0.000           0.42774847         0.000           0.42774844
   28         0.000           0.46747195         0.000           0.46747180
   29         0.000           0.50896651         0.000           0.50896581
   30         0.000           0.53850609         0.000           0.53850608
   31         0.000           0.54145190         0.000           0.54145190
   32         0.000           0.59016530         0.000           0.59016498
   33         0.000           0.63701476         0.000           0.63701465
   34         0.000           0.64141612         0.000           0.64141590
   35         0.000           0.65857453         0.000           0.65857426
   36         0.000           0.68054859         0.000           0.68054863
   37         0.000           0.69530551         0.000           0.69530556
   38         0.000           0.70446114         0.000           0.70446117
   39         0.000           0.72000639         0.000           0.72000649
   40         0.000           0.74103418         0.000           0.74103416
   41         0.000           0.77491096         0.000           0.77491104
   42         0.000           0.83427027         0.000           0.83426992
   43         0.000           0.93713275         0.000           0.93713267
   44         0.000           0.96028069         0.000           0.96028060
   45         0.000           1.02113476         0.000           1.02113502
   46         0.000           1.13018854         0.000           1.13018911
   47         0.000           1.17923973         0.000           1.17923987
   48         0.000           1.18702361         0.000           1.18702346
   49         0.000           1.20985646         0.000           1.20985646
   50         0.000           1.26443657         0.000           1.26443661
   51         0.000           1.30632068         0.000           1.30632071
   52         0.000           1.40869926         0.000           1.40869898
   53         0.000           1.43379204         0.000           1.43379198
   54         0.000           1.45330903         0.000           1.45330903
   55         0.000           1.46212238         0.000           1.46212239
   56         0.000           1.56710274         0.000           1.56710267
   57         0.000           1.61793620         0.000           1.61793606
   58         0.000           1.62151585         0.000           1.62151581
   59         0.000           1.67205115         0.000           1.67205113
   60         0.000           1.70775201         0.000           1.70775199
   61         0.000           1.72369912         0.000           1.72369906
   62         0.000           1.74022744         0.000           1.74022734
   63         0.000           1.75604668         0.000           1.75604650
   64         0.000           1.76189730         0.000           1.76189725
   65         0.000           1.81425575         0.000           1.81425562
   66         0.000           1.92419227         0.000           1.92419224
   67         0.000           1.95039569         0.000           1.95039575
   68         0.000           1.99111762         0.000           1.99111751
   69         0.000           2.01170809         0.000           2.01170807
   70         0.000           2.01732410         0.000           2.01732401
   71         0.000           2.14247350         0.000           2.14247391
   72         0.000           2.19117198         0.000           2.19117198
   73         0.000           2.26161051         0.000           2.26161049
   74         0.000           2.27569404         0.000           2.27569399
   75         0.000           2.41296292         0.000           2.41296286
   76         0.000           2.43578027         0.000           2.43578021
   77         0.000           2.44593163         0.000           2.44593162
   78         0.000           2.47827753         0.000           2.47827752
   79         0.000           2.49110950         0.000           2.49110953
   80         0.000           2.51013489         0.000           2.51013496
   81         0.000           2.54567921         0.000           2.54567929
   82         0.000           2.77793468         0.000           2.77793496
   83         0.000           2.78243698         0.000           2.78243786
   84         0.000           3.12868626         0.000           3.12868684
   85         0.000           3.27074809         0.000           3.27074814
   86         0.000           3.42625716         0.000           3.42625732
   87         1.000         -19.63184612         1.000         -19.63184583
   88         1.000         -10.64421146         1.000         -10.64421162
   89         1.000         -10.55516028         1.000         -10.55516024
   90         1.000         -10.55513038         1.000         -10.55513033
   91         1.000          -1.17359285         1.000          -1.17359223
   92         1.000          -0.87263547         1.000          -0.87263551
   93         1.000          -0.80688846         1.000          -0.80688846
   94         1.000          -0.61737125         1.000          -0.61737127
   95         1.000          -0.53969124         1.000          -0.53969139
   96         1.000          -0.53912641         1.000          -0.53912650
   97         1.000          -0.53236008         1.000          -0.53235989
   98         1.000          -0.46949120         1.000          -0.46949130
   99         1.000          -0.46683486         1.000          -0.46683474
  100         1.000          -0.44607738         1.000          -0.44607737
  101         1.000          -0.42154071         1.000          -0.42153919
  102         1.000          -0.32250656         1.000          -0.32250608
  103         0.000           0.02869817         0.000           0.02869845
  104         0.000           0.09317288         0.000           0.09317302
  105         0.000           0.14986762         0.000           0.14986772
  106         0.000           0.15102704         0.000           0.15102716
  107         0.000           0.16065188         0.000           0.16065204
  108         0.000           0.18549080         0.000           0.18549091
  109         0.000           0.19489018         0.000           0.19489027
  110         0.000           0.22305207         0.000           0.22305186
  111         0.000           0.31505517         0.000           0.31505502
  112         0.000           0.32242818         0.000           0.32242794
  113         0.000           0.43777391         0.000           0.43777387
  114         0.000           0.46132235         0.000           0.46132228
  115         0.000           0.49534423         0.000           0.49534369
  116         0.000           0.52701425         0.000           0.52701414
  117         0.000           0.54456076         0.000           0.54456077
  118         0.000           0.60959802         0.000           0.60959777
  119         0.000           0.64917632         0.000           0.64917622
  120         0.000           0.65694960         0.000           0.65694933
  121         0.000           0.67010634         0.000           0.67010647
  122         0.000           0.67414834         0.000           0.67414830
  123         0.000           0.69395237         0.000           0.69395243
  124         0.000           0.70787218         0.000           0.70787232
  125         0.000           0.72691194         0.000           0.72691173
  126         0.000           0.73846068         0.000           0.73846059
  127         0.000           0.77737252         0.000           0.77737263
  128         0.000           0.81079858         0.000           0.81079844
  129         0.000           0.91692490         0.000           0.91692469
  130         0.000           0.95072965         0.000           0.95072946
  131         0.000           0.99390820         0.000           0.99390866
  132         0.000           1.12386762         0.000           1.12386840
  133         0.000           1.12913026         0.000           1.12913014
  134         0.000           1.15272691         0.000           1.15272707
  135         0.000           1.21027808         0.000           1.21027814
  136         0.000           1.31897275         0.000           1.31897286
  137         0.000           1.37200066         0.000           1.37200030
  138         0.000           1.44577815         0.000           1.44577814
  139         0.000           1.44924549         0.000           1.44924552
  140         0.000           1.46890637         0.000           1.46890642
  141         0.000           1.47458472         0.000           1.47458471
  142         0.000           1.55893388         0.000           1.55893372
  143         0.000           1.62016703         0.000           1.62016696
  144         0.000           1.62574586         0.000           1.62574576
  145         0.000           1.66872478         0.000           1.66872481
  146         0.000           1.69886669         0.000           1.69886665
  147         0.000           1.70424262         0.000           1.70424267
  148         0.000           1.72427064         0.000           1.72427051
  149         0.000           1.74979136         0.000           1.74979126
  150         0.000           1.77438574         0.000           1.77438556
  151         0.000           1.77620123         0.000           1.77620119
  152         0.000           1.93591043         0.000           1.93591041
  153         0.000           1.97083299         0.000           1.97083315
  154         0.000           1.97103094         0.000           1.97103084
  155         0.000           2.00118508         0.000           2.00118497
  156         0.000           2.01573215         0.000           2.01573212
  157         0.000           2.17008885         0.000           2.17008888
  158         0.000           2.21585504         0.000           2.21585519
  159         0.000           2.24083257         0.000           2.24083266
  160         0.000           2.26685254         0.000           2.26685255
  161         0.000           2.38498176         0.000           2.38498170
  162         0.000           2.42604746         0.000           2.42604744
  163         0.000           2.43946199         0.000           2.43946198
  164         0.000           2.44577545         0.000           2.44577548
  165         0.000           2.49072335         0.000           2.49072350
  166         0.000           2.49766260         0.000           2.49766265
  167         0.000           2.69944250         0.000           2.69944258
  168         0.000           2.80139229         0.000           2.80139326
  169         0.000           2.82997137         0.000           2.82997152
  170         0.000           3.15744975         0.000           3.15745052
  171         0.000           3.38233532         0.000           3.38233539
  172         0.000           3.50360540         0.000           3.50360552

Write wave function information to "a2.mwfn".

Spin
====
Expected   <S^2>: 0.00000; S = 0.00000
Calculated <S^2>: 0.00000; S = 0.00000

Mulliken Populations
====================
     #  Symbol          Charge            Spin
----------------------------------------------
     1       C     -0.05861409     -0.00000764
     2       O     -0.26876719      0.00000636
     3       C     -0.04070839      0.00000195
     4       H      0.08352824     -0.00000052
     5       H      0.05446179     -0.00000033
     6       H      0.06644328     -0.00000038
     7       C     -0.04076202      0.00000174
     8       H      0.08353058     -0.00000053
     9       H      0.06641928     -0.00000034
    10       H      0.05446851     -0.00000030
    11       C     -0.07621628     -0.00000919
    12       O     -0.21497193      0.00000773
    13       C     -0.04795264      0.00000213
    14       H      0.06933805     -0.00000050
    15       H      0.05407087     -0.00000032
    16       H      0.07010306     -0.00000057
    17       C     -0.04779193      0.00000207
    18       H      0.05400053     -0.00000031
    19       H      0.06927466     -0.00000050
    20       H      0.07014560     -0.00000054
----------------------------------------------
   Sum              0.00000000     -0.00000000
----------------------------------------------

Electric Multipole Moments
==========================
     #                Total           Electronic              Nuclear Unit
------------------------------------------------------------------------------------
Charge:
     0              -0.0000             -64.0000              64.0000 |e|
Dipole moment:
     X              -1.1270              -1.1270              -0.0000 Debye
     Y               0.0023               0.0023              -0.0000 Debye
     Z              -0.0660              -0.0659              -0.0000 Debye
 Total               1.1289                                           Debye
Quadrupole moment:
    XX             -49.0923            -880.0931             831.0008 Debye*Angstrom
    XY              -0.0009              -0.0008              -0.0000 Debye*Angstrom
    XZ             -10.4579             -10.4579               0.0000 Debye*Angstrom
    YY             -46.9651            -393.4538             346.4887 Debye*Angstrom
    YZ              -0.0045              -0.0045               0.0000 Debye*Angstrom
    ZZ             -55.7815            -302.0294             246.2478 Debye*Angstrom
------------------------------------------------------------------------------------

 ---- Self Consistent Field Energy Done ------------------

E[A]+E[B] =   -386.11739232 Hartree
E[A.B]    =   -386.12242778 Hartree
Wave function saved to "a2-A.B.mwfn".

Calculate diabatic state [A+.B-].

-------------------------------------------------------------------
Source: Input file
-------------------------------------------------------------------
    # Symbol Charge      X/Angstrom      Y/Angstrom      Z/Angstrom
-------------------------------------------------------------------
    1      C      6      1.40501800      0.00020500      0.16613500
    2      O      8      1.96732200      0.00002100      1.32250100
    3      C      6      1.50655000     -1.29318400     -0.61925100
    4      H      1      2.50836500     -1.41216900     -1.04690200
    5      H      1      1.29901100     -2.14677000      0.02291600
    6      H      1      0.76955900     -1.24977400     -1.42041200
    7      C      6      1.50473300      1.29462300     -0.61784400
    8      H      1      2.50613100      1.41506600     -1.04604700
    9      H      1      0.76730100      1.25123500     -1.41860400
   10      H      1      1.29676400      2.14733100      0.02537900
   11      C      6     -1.57069600     -0.00057700     -0.15915200
   12      O      8     -1.45955200     -0.00147400     -1.36266600
   13      C      6     -1.67202400      1.28071400      0.63059600
   14      H      1     -0.94198800      1.27894000      1.44059400
   15      H      1     -1.51130700      2.13358300     -0.02305300
   16      H      1     -2.66412500      1.34977500      1.08181900
   17      C      6     -1.67029600     -1.28074500      0.63266100
   18      H      1     -1.50557100     -2.13424000     -0.01918900
   19      H      1     -0.94255800     -1.27573200      1.44471600
   20      H      1     -2.66346000     -1.35183900      1.08123100
-------------------------------------------------------------------

Build basis set for the molecule ... done (0.004 seconds)
 # of contracted Gaussian shells:              84
 # of contracted spherical Gaussian functions: 172
 # of contracted Cartesian Gaussian functions: 180
 # of primitive Gaussian shells:               200
 # of primitive spherical Gaussian functions:  336
 # of primitive Cartesian Gaussian functions:  344
 # of general contracted blocks:               76
 Highest angular momentum:                     2
 Highest contraction Degree:                   9
 Highest general contracted block size:        2
 Largest (tightest) exponent:                  11720.00000000
 Smallest (most diffuse) exponent:             0.12200000
 Type of Gaussian basis set to be used:        Spherical (5d/7f/9g/11h ...)
  thus # of basis functions:                   172
 General contraction blocks:
  # of Blocks:                                 76
  # of Unit blocks:                            68

No pseudopotential information.

No ghost atoms are set.

Calculate GTO pair data ... done (0.002 seconds)
Calculate multipole and differential matrices ... done (0.004 seconds)
Diagonalize the overlap matrix ... done (0.008 seconds)
 Minimum eigenvalue of the overlap matrix: 2.93292215E-03
 Linear dependence threshold:              1.00000000E-08
Calculate electron-nuclear attraction energy matrix ... done (0.003 seconds)
No pseudopotential matrix needs to be calculated.
Calculate core matrix ... done
Calculate Schwarz estimates ... done (0.005 seconds)
Build DFT grids:
 Generate SG3 points and prune ... done (1.788 seconds)
 # of grid points: 165028

No polarized continuum model is applied.

 ---- Self Consistent Field Energy Begun -----------------
 =========================================================

A Kohn-Sham SCF calculation is required.
 Exchange-correlation functional: M062X
  which is a hybrid meta-generalized gradient approximation (meta-GGA) functional.
 Exact Hartree exchange coefficient: 0.54000000
 References:
  [1] Y. Zhao and D. G. Truhlar.,  Theor. Chem. Acc. 120, 215 (2008)

SCF Structure:
 # of electrons:       64
 # of alpha electrons: 32
 # of beta electrons:  32
 2S+1:                 1
 Spin alignment:       Unrestricted
 Temperature:          0.00000000 Kelvin
 # of basis functions: 172

SCF convergence conditions:
 Max # of iterations:           128
 Energy convergence threshold:  1.0E-06
 Density convergence threshold: 1.0E-06
 DIIS convergence acceleration: Yes
 Density damping:               Yes
 Damping factor:                3.000E-01
 Schwarz tolerance:             1.000E-10

SCF block-localization configuration:
 Block localization is based on molecule fragmentation:
 # of blocks: 2
 Block 1: 
  Charge: 1; 2S+1: 2; # of atoms: 10
  Atom indices: 1 2 3 4 5 6 7 8 9 10 
  # electrons:       31
  # alpha electrons: 16
  # beta electrons:  15
  # basis functions: 86
 Block 2: 
  Charge: -1; 2S+1: -2; # of atoms: 10
  Atom indices: 11 12 13 14 15 16 17 18 19 20 
  # electrons:       33
  # alpha electrons: 16
  # beta electrons:  17
  # basis functions: 86

Fock matrix formation method: Direct (2e integrals computed on-the-fly)

Initial guess: Superposition of molecular fragments ...
 Fragment   1: ... done
 Fragment   2: ... done
 Guess energy: -385.68245751 Hartree
 done (71.122 seconds)

---------------------------------------------------------------------------------------------
 Under targeted state orbitals (TSO) constraint
---------------------------------------------------------------------------------------------
  #it           SCF energy            2e energy    |deltaE|    |deltaP| Orbital  Time/second
---------------------------------------------------------------------------------------------
    1        -385.83178593         542.31711497   1.493E-01   3.688E-05   guess        6.128
    2        -385.84258971         542.48540372   1.080E-02   3.936E-04    diis        5.979
    3        -385.84411148         542.46039864   1.522E-03   1.719E-02    diis        5.972
    4        -385.84482141         542.48152022   7.099E-04   9.793E-03    diis        6.119
    5        -385.84488054         542.47617026   5.913E-05   2.826E-03    diis        5.948
    6        -385.84489397         542.48899793   1.343E-05   1.124E-04    diis        6.046
    7        -385.84489721         542.49054181   3.232E-06   2.087E-04    diis        5.962
    8        -385.84489793         542.48896481   7.281E-07   8.320E-05    diis        5.979
    9        -385.84489816         542.48956864   2.266E-07   1.002E-05    diis        5.845
   10        -385.84489823         542.48911165   6.594E-08   1.094E-05    diis        5.808
   11        -385.84489824         542.48927034   1.434E-08   3.721E-06    diis        5.787
   12        -385.84489824         542.48906415   1.627E-09   2.606E-06    diis        5.792
   13        -385.84489824         542.48906881   1.887E-09   1.088E-06    diis        5.634
   14        -385.84489824         542.48905224   1.419E-10   2.365E-07    diis        5.462
---------------------------------------------------------------------------------------------
 Great (^ _ ^) SCF has converged in 14 iterations. (82.498 seconds)
 Average memory used by each MPI process: 0 GB 0 MB 0 KB 0 B
 Average disk used by each MPI process:   0 GB 0 MB 0 KB 0 B
---------------------------------------------------------------------------------------------

SCF Energies
============
Kinetic energy:                             383.62882822 Hartree
Electron-nuclear attraction energy:       -1671.99612601 Hartree
Pseudopotential energy:                       0.00000000 Hartree
Exchange-correlation energy:                -26.02546828 Hartree
Electron Coulomb energy:                    570.43935501 Hartree
Electron exchange energy:                   -27.95030278 Hartree
Nuclear repulsion energy:                   386.05881561 Hartree
PCM solvation energy:                         0.00000000 Hartree
Grimme dispersion energy:                     0.00000000 Hartree
----------------------------------------------------------------
SCF energy (E):                            -385.84489824 Hartree
Virial quotien (V/T):                        -2.00577660

Molecular Orbitals
==================
k = Gamma
Alpha HOMO-LUMO (32-33) gap: 1.560 eV
Beta HOMO-LUMO (32-33) gap:  1.492 eV
              Alpha                Alpha          Beta                 Beta
    #   Occupancies     Energies/Hartree   Occupancies     Energies/Hartree
    1         1.000         -19.87943209         1.000         -19.86284611
    2         1.000         -10.81061473         1.000         -10.81130451
    3         1.000         -10.65108742         1.000         -10.64992115
    4         1.000         -10.65105941         1.000         -10.64989964
    5         1.000          -1.35808523         1.000          -1.30359055
    6         1.000          -0.98126652         1.000          -0.96597116
    7         1.000          -0.90106244         1.000          -0.88973080
    8         1.000          -0.76433374         1.000          -0.73882225
    9         1.000          -0.69224539         1.000          -0.64348188
   10         1.000          -0.65688563         1.000          -0.63936965
   11         1.000          -0.65418645         1.000          -0.60876908
   12         1.000          -0.56244739         1.000          -0.55043603
   13         1.000          -0.55310021         1.000          -0.54482141
   14         1.000          -0.54485049         1.000          -0.52881982
   15         1.000          -0.53191760         1.000          -0.52141636
   16         1.000          -0.51022225         0.000          -0.23901749
   17         0.000          -0.13827951         0.000          -0.13042931
   18         0.000           0.05153517         0.000           0.05234503
   19         0.000           0.09600030         0.000           0.09731596
   20         0.000           0.10097682         0.000           0.10346439
   21         0.000           0.11817854         0.000           0.12012029
   22         0.000           0.12805167         0.000           0.12997218
   23         0.000           0.15239768         0.000           0.15346637
   24         0.000           0.17156703         0.000           0.17504751
   25         0.000           0.20632951         0.000           0.20843865
   26         0.000           0.21360796         0.000           0.21855108
   27         0.000           0.35671427         0.000           0.35713223
   28         0.000           0.40467244         0.000           0.40407752
   29         0.000           0.42859019         0.000           0.42344337
   30         0.000           0.43859259         0.000           0.45382732
   31         0.000           0.44823708         0.000           0.45524741
   32         0.000           0.48394051         0.000           0.48558704
   33         0.000           0.54127422         0.000           0.54042984
   34         0.000           0.55141662         0.000           0.54824758
   35         0.000           0.57228017         0.000           0.57382067
   36         0.000           0.59995698         0.000           0.60167790
   37         0.000           0.62463671         0.000           0.62629442
   38         0.000           0.63230310         0.000           0.63523966
   39         0.000           0.64340780         0.000           0.64796166
   40         0.000           0.67071064         0.000           0.67203243
   41         0.000           0.71173659         0.000           0.71366825
   42         0.000           0.73893301         0.000           0.74244586
   43         0.000           0.79706986         0.000           0.80040237
   44         0.000           0.85937118         0.000           0.86649462
   45         0.000           0.89599786         0.000           0.90727570
   46         0.000           0.99432735         0.000           1.01465367
   47         0.000           1.00693856         0.000           1.04056103
   48         0.000           1.07082833         0.000           1.07326228
   49         0.000           1.12501679         0.000           1.12643569
   50         0.000           1.16411141         0.000           1.16816379
   51         0.000           1.23288287         0.000           1.23420991
   52         0.000           1.30267096         0.000           1.30385529
   53         0.000           1.33278053         0.000           1.33491908
   54         0.000           1.38381583         0.000           1.38493014
   55         0.000           1.39503670         0.000           1.39581066
   56         0.000           1.46314883         0.000           1.46343221
   57         0.000           1.50220546         0.000           1.51202759
   58         0.000           1.52559308         0.000           1.52678442
   59         0.000           1.60132273         0.000           1.60084906
   60         0.000           1.62555017         0.000           1.62605665
   61         0.000           1.63367971         0.000           1.63445320
   62         0.000           1.65113536         0.000           1.65105989
   63         0.000           1.67352989         0.000           1.67157247
   64         0.000           1.67441112         0.000           1.67507945
   65         0.000           1.71987759         0.000           1.71947968
   66         0.000           1.83412511         0.000           1.83780018
   67         0.000           1.84364674         0.000           1.85342013
   68         0.000           1.90875142         0.000           1.90982733
   69         0.000           1.92215945         0.000           1.92551634
   70         0.000           1.92676991         0.000           1.93185367
   71         0.000           2.00751928         0.000           2.02351873
   72         0.000           2.10279921         0.000           2.10767411
   73         0.000           2.17472166         0.000           2.17900722
   74         0.000           2.19085518         0.000           2.19332391
   75         0.000           2.31519040         0.000           2.32164968
   76         0.000           2.35807175         0.000           2.36202697
   77         0.000           2.36999357         0.000           2.37374708
   78         0.000           2.39982544         0.000           2.40315024
   79         0.000           2.40901707         0.000           2.41600080
   80         0.000           2.42609466         0.000           2.43322963
   81         0.000           2.44378847         0.000           2.45445575
   82         0.000           2.56123457         0.000           2.60315473
   83         0.000           2.56201832         0.000           2.60680943
   84         0.000           2.94340621         0.000           2.95693109
   85         0.000           3.05117784         0.000           3.08550558
   86         0.000           3.21664189         0.000           3.23664869
   87         1.000         -19.44549548         1.000         -19.45342660
   88         1.000         -10.47107406         1.000         -10.47054286
   89         1.000         -10.47104988         1.000         -10.47051908
   90         1.000         -10.44643120         1.000         -10.45085987
   91         1.000          -0.99851880         1.000          -1.02166310
   92         1.000          -0.75933557         1.000          -0.76790419
   93         1.000          -0.71311811         1.000          -0.71487080
   94         1.000          -0.49222583         1.000          -0.50960804
   95         1.000          -0.43322821         1.000          -0.44868619
   96         1.000          -0.42275760         1.000          -0.43019809
   97         1.000          -0.42240128         1.000          -0.42932433
   98         1.000          -0.38442881         1.000          -0.38860750
   99         1.000          -0.35013120         1.000          -0.35404607
  100         1.000          -0.33835684         1.000          -0.35222759
  101         1.000          -0.26258613         1.000          -0.32556103
  102         1.000          -0.17896716         1.000          -0.18878181
  103         0.000           0.13203860         1.000          -0.02724421
  104         0.000           0.16730284         0.000           0.13659494
  105         0.000           0.19238503         0.000           0.19534990
  106         0.000           0.19967557         0.000           0.19813178
  107         0.000           0.22896828         0.000           0.22622472
  108         0.000           0.23285565         0.000           0.23082032
  109         0.000           0.25028952         0.000           0.25532873
  110         0.000           0.31377371         0.000           0.30720296
  111         0.000           0.41078409         0.000           0.40359341
  112         0.000           0.41314752         0.000           0.40779880
  113         0.000           0.51343168         0.000           0.51129587
  114         0.000           0.52958194         0.000           0.52623436
  115         0.000           0.59287354         0.000           0.57557855
  116         0.000           0.62536008         0.000           0.61701265
  117         0.000           0.63548414         0.000           0.63199944
  118         0.000           0.71205866         0.000           0.68933301
  119         0.000           0.72796285         0.000           0.72743722
  120         0.000           0.73901831         0.000           0.74461578
  121         0.000           0.75914043         0.000           0.75200322
  122         0.000           0.76490364         0.000           0.76831005
  123         0.000           0.76707511         0.000           0.77115955
  124         0.000           0.78904473         0.000           0.78696126
  125         0.000           0.80537657         0.000           0.80575947
  126         0.000           0.84082476         0.000           0.84554185
  127         0.000           0.87065891         0.000           0.84626594
  128         0.000           0.92564841         0.000           0.91042223
  129         0.000           1.03015927         0.000           1.02376324
  130         0.000           1.05337984         0.000           1.04483020
  131         0.000           1.11167143         0.000           1.08844875
  132         0.000           1.22177644         0.000           1.21592605
  133         0.000           1.25806638         0.000           1.22909817
  134         0.000           1.26951312         0.000           1.26329895
  135         0.000           1.29495026         0.000           1.29305229
  136         0.000           1.41380216         0.000           1.40932848
  137         0.000           1.48759840         0.000           1.47589150
  138         0.000           1.52122009         0.000           1.52000849
  139         0.000           1.52367587         0.000           1.52312774
  140         0.000           1.54740829         0.000           1.54656073
  141         0.000           1.59719412         0.000           1.57488565
  142         0.000           1.66428375         0.000           1.65751073
  143         0.000           1.72661462         0.000           1.72201418
  144         0.000           1.73096570         0.000           1.72544187
  145         0.000           1.74433747         0.000           1.74357377
  146         0.000           1.78343336         0.000           1.78100011
  147         0.000           1.79070318         0.000           1.78540204
  148         0.000           1.82244721         0.000           1.81316671
  149         0.000           1.83755401         0.000           1.83048601
  150         0.000           1.86533031         0.000           1.86034946
  151         0.000           1.87537941         0.000           1.86723025
  152         0.000           2.02541791         0.000           2.02440646
  153         0.000           2.06325151         0.000           2.05713076
  154         0.000           2.08536595         0.000           2.08051603
  155         0.000           2.10051157         0.000           2.09321360
  156         0.000           2.10171659         0.000           2.09674262
  157         0.000           2.25925834         0.000           2.25456915
  158         0.000           2.31089377         0.000           2.30423184
  159         0.000           2.33562812         0.000           2.32987155
  160         0.000           2.35742370         0.000           2.35321745
  161         0.000           2.47235251         0.000           2.46592943
  162         0.000           2.50133980         0.000           2.49775148
  163         0.000           2.50996158         0.000           2.50553973
  164         0.000           2.51935098         0.000           2.51518505
  165         0.000           2.56759122         0.000           2.56714948
  166         0.000           2.57557849         0.000           2.57044662
  167         0.000           2.82648716         0.000           2.81536013
  168         0.000           2.96719241         0.000           2.94005820
  169         0.000           2.98285627         0.000           2.96177061
  170         0.000           3.33088993         0.000           3.30748374
  171         0.000           3.53475915         0.000           3.52657671
  172         0.000           3.66665610         0.000           3.65276661

Write wave function information to "a2.mwfn".

Spin
====
Expected   <S^2>: 0.00000; S = 0.00000
Calculated <S^2>: 1.01303; S = 0.62385

Mulliken Populations
====================
     #  Symbol          Charge            Spin
----------------------------------------------
     1       C      0.14407778     -0.03777619
     2       O      0.06255978      0.44059974
     3       C     -0.03705189      0.04941491
     4       H      0.12145386     -0.00355384
     5       H      0.12197112     -0.00131668
     6       H      0.19029841      0.00403411
     7       C     -0.03706396      0.04943543
     8       H      0.12144750     -0.00355216
     9       H      0.19032371      0.00402942
    10       H      0.12198369     -0.00131472
    11       C     -0.36704205     -0.28309496
    12       O     -0.41943791     -0.17619327
    13       C     -0.01440956      0.01867091
    14       H     -0.08507665     -0.01897332
    15       H     -0.02078117      0.00010617
    16       H      0.01350471     -0.02014822
    17       C     -0.01438175      0.01862962
    18       H     -0.02110041      0.00008348
    19       H     -0.08475693     -0.01885731
    20       H      0.01348173     -0.02022309
----------------------------------------------
   Sum              0.00000000     -0.00000000
----------------------------------------------

Electric Multipole Moments
==========================
     #                Total           Electronic              Nuclear Unit
------------------------------------------------------------------------------------
Charge:
     0               0.0000             -64.0000              64.0000 |e|
Dipole moment:
     X              12.0394              12.0394              -0.0000 Debye
     Y               0.0060               0.0060              -0.0000 Debye
     Z               0.3322               0.3322              -0.0000 Debye
 Total              12.0440                                           Debye
Quadrupole moment:
    XX             -49.9989            -880.9997             831.0008 Debye*Angstrom
    XY              -0.0072              -0.0072              -0.0000 Debye*Angstrom
    XZ              -6.8856              -6.8857               0.0000 Debye*Angstrom
    YY             -46.9628            -393.4515             346.4887 Debye*Angstrom
    YZ              -0.0055              -0.0055               0.0000 Debye*Angstrom
    ZZ             -56.2796            -302.5274             246.2478 Debye*Angstrom
------------------------------------------------------------------------------------

 ---- Self Consistent Field Energy Done ------------------

E[A+.B-] =   -385.84489824 Hartree
Wave function saved to "a2-A+.B-.mwfn".

Calculate diabatic state [A-.B+].

-------------------------------------------------------------------
Source: Input file
-------------------------------------------------------------------
    # Symbol Charge      X/Angstrom      Y/Angstrom      Z/Angstrom
-------------------------------------------------------------------
    1      C      6      1.40501800      0.00020500      0.16613500
    2      O      8      1.96732200      0.00002100      1.32250100
    3      C      6      1.50655000     -1.29318400     -0.61925100
    4      H      1      2.50836500     -1.41216900     -1.04690200
    5      H      1      1.29901100     -2.14677000      0.02291600
    6      H      1      0.76955900     -1.24977400     -1.42041200
    7      C      6      1.50473300      1.29462300     -0.61784400
    8      H      1      2.50613100      1.41506600     -1.04604700
    9      H      1      0.76730100      1.25123500     -1.41860400
   10      H      1      1.29676400      2.14733100      0.02537900
   11      C      6     -1.57069600     -0.00057700     -0.15915200
   12      O      8     -1.45955200     -0.00147400     -1.36266600
   13      C      6     -1.67202400      1.28071400      0.63059600
   14      H      1     -0.94198800      1.27894000      1.44059400
   15      H      1     -1.51130700      2.13358300     -0.02305300
   16      H      1     -2.66412500      1.34977500      1.08181900
   17      C      6     -1.67029600     -1.28074500      0.63266100
   18      H      1     -1.50557100     -2.13424000     -0.01918900
   19      H      1     -0.94255800     -1.27573200      1.44471600
   20      H      1     -2.66346000     -1.35183900      1.08123100
-------------------------------------------------------------------

Build basis set for the molecule ... done (0.004 seconds)
 # of contracted Gaussian shells:              84
 # of contracted spherical Gaussian functions: 172
 # of contracted Cartesian Gaussian functions: 180
 # of primitive Gaussian shells:               200
 # of primitive spherical Gaussian functions:  336
 # of primitive Cartesian Gaussian functions:  344
 # of general contracted blocks:               76
 Highest angular momentum:                     2
 Highest contraction Degree:                   9
 Highest general contracted block size:        2
 Largest (tightest) exponent:                  11720.00000000
 Smallest (most diffuse) exponent:             0.12200000
 Type of Gaussian basis set to be used:        Spherical (5d/7f/9g/11h ...)
  thus # of basis functions:                   172
 General contraction blocks:
  # of Blocks:                                 76
  # of Unit blocks:                            68

No pseudopotential information.

No ghost atoms are set.

Calculate GTO pair data ... done (0.002 seconds)
Calculate multipole and differential matrices ... done (0.004 seconds)
Diagonalize the overlap matrix ... done (0.008 seconds)
 Minimum eigenvalue of the overlap matrix: 2.93292215E-03
 Linear dependence threshold:              1.00000000E-08
Calculate electron-nuclear attraction energy matrix ... done (0.003 seconds)
No pseudopotential matrix needs to be calculated.
Calculate core matrix ... done
Calculate Schwarz estimates ... done (0.004 seconds)
Build DFT grids:
 Generate SG3 points and prune ... done (2.070 seconds)
 # of grid points: 165028

No polarized continuum model is applied.

 ---- Self Consistent Field Energy Begun -----------------
 =========================================================

A Kohn-Sham SCF calculation is required.
 Exchange-correlation functional: M062X
  which is a hybrid meta-generalized gradient approximation (meta-GGA) functional.
 Exact Hartree exchange coefficient: 0.54000000
 References:
  [1] Y. Zhao and D. G. Truhlar.,  Theor. Chem. Acc. 120, 215 (2008)

SCF Structure:
 # of electrons:       64
 # of alpha electrons: 32
 # of beta electrons:  32
 2S+1:                 1
 Spin alignment:       Unrestricted
 Temperature:          0.00000000 Kelvin
 # of basis functions: 172

SCF convergence conditions:
 Max # of iterations:           128
 Energy convergence threshold:  1.0E-06
 Density convergence threshold: 1.0E-06
 DIIS convergence acceleration: Yes
 Density damping:               Yes
 Damping factor:                3.000E-01
 Schwarz tolerance:             1.000E-10

SCF block-localization configuration:
 Block localization is based on molecule fragmentation:
 # of blocks: 2
 Block 1: 
  Charge: -1; 2S+1: 2; # of atoms: 10
  Atom indices: 1 2 3 4 5 6 7 8 9 10 
  # electrons:       33
  # alpha electrons: 17
  # beta electrons:  16
  # basis functions: 86
 Block 2: 
  Charge: 1; 2S+1: -2; # of atoms: 10
  Atom indices: 11 12 13 14 15 16 17 18 19 20 
  # electrons:       31
  # alpha electrons: 15
  # beta electrons:  16
  # basis functions: 86

Fock matrix formation method: Direct (2e integrals computed on-the-fly)

Initial guess: Superposition of molecular fragments ...
 Fragment   1: ... done
 Fragment   2: ... done
 Guess energy: -385.72237739 Hartree
 done (58.090 seconds)

---------------------------------------------------------------------------------------------
 Under targeted state orbitals (TSO) constraint
---------------------------------------------------------------------------------------------
  #it           SCF energy            2e energy    |deltaE|    |deltaP| Orbital  Time/second
---------------------------------------------------------------------------------------------
    1        -385.86062989         542.33313596   1.383E-01   2.605E-07   guess        6.171
    2        -385.87058072         542.39091404   9.951E-03   3.277E-05    diis        6.366
    3        -385.87194070         542.40782766   1.360E-03   1.029E-05    diis        6.009
    4        -385.87229803         542.41522380   3.573E-04   8.546E-06    diis        5.878
    5        -385.87242163         542.42233268   1.236E-04   1.850E-06    diis        6.127
    6        -385.87243557         542.42415563   1.395E-05   5.680E-06    diis        6.020
    7        -385.87243937         542.42902097   3.797E-06   1.368E-06    diis        5.908
    8        -385.87243970         542.42734745   3.335E-07   2.089E-07    diis        5.914
---------------------------------------------------------------------------------------------
 Great (^ _ ^) SCF has converged in 8 iterations. (48.436 seconds)
 Average memory used by each MPI process: 0 GB 0 MB 0 KB 0 B
 Average disk used by each MPI process:   0 GB 0 MB 0 KB 0 B
---------------------------------------------------------------------------------------------

SCF Energies
============
Kinetic energy:                             383.58679574 Hartree
Electron-nuclear attraction energy:       -1671.92287514 Hartree
Pseudopotential energy:                       0.00000000 Hartree
Exchange-correlation energy:                -26.02252336 Hartree
Electron Coulomb energy:                    570.37101490 Hartree
Electron exchange energy:                   -27.94366745 Hartree
Nuclear repulsion energy:                   386.05881561 Hartree
PCM solvation energy:                         0.00000000 Hartree
Grimme dispersion energy:                     0.00000000 Hartree
----------------------------------------------------------------
SCF energy (E):                            -385.87243970 Hartree
Virial quotien (V/T):                        -2.00595861

Molecular Orbitals
==================
k = Gamma
Alpha HOMO-LUMO (32-33) gap: 1.036 eV
Beta HOMO-LUMO (32-33) gap:  0.341 eV
              Alpha                Alpha          Beta                 Beta
    #   Occupancies     Energies/Hartree   Occupancies     Energies/Hartree
    1         1.000         -19.44984198         1.000         -19.44188055
    2         1.000         -10.47115131         1.000         -10.47114556
    3         1.000         -10.47112079         1.000         -10.47111358
    4         1.000         -10.45627830         1.000         -10.45196118
    5         1.000          -0.97732889         1.000          -0.95304085
    6         1.000          -0.76381644         1.000          -0.75393212
    7         1.000          -0.71412195         1.000          -0.71178798
    8         1.000          -0.51007334         1.000          -0.49233963
    9         1.000          -0.44232050         1.000          -0.43083064
   10         1.000          -0.42824392         1.000          -0.42006348
   11         1.000          -0.41576080         1.000          -0.41101083
   12         1.000          -0.39191702         1.000          -0.38745080
   13         1.000          -0.35102252         1.000          -0.34559441
   14         1.000          -0.32724113         1.000          -0.30973647
   15         1.000          -0.29284789         1.000          -0.22787107
   16         1.000          -0.17937099         1.000          -0.16699544
   17         1.000          -0.06687934         0.000           0.13018367
   18         0.000           0.14449647         0.000           0.15350523
   19         0.000           0.19043015         0.000           0.19098781
   20         0.000           0.19622201         0.000           0.19504676
   21         0.000           0.22784043         0.000           0.23057092
   22         0.000           0.23393691         0.000           0.23406014
   23         0.000           0.25448206         0.000           0.24883878
   24         0.000           0.30813558         0.000           0.31527574
   25         0.000           0.39030589         0.000           0.39676468
   26         0.000           0.40580187         0.000           0.41550999
   27         0.000           0.49566545         0.000           0.49829003
   28         0.000           0.52940766         0.000           0.53449108
   29         0.000           0.59021243         0.000           0.60778498
   30         0.000           0.61781752         0.000           0.62270001
   31         0.000           0.62064750         0.000           0.62695113
   32         0.000           0.66775258         0.000           0.69531187
   33         0.000           0.70581976         0.000           0.70785100
   34         0.000           0.73481973         0.000           0.73812172
   35         0.000           0.75006478         0.000           0.75714001
   36         0.000           0.76950866         0.000           0.76632849
   37         0.000           0.77010069         0.000           0.76797992
   38         0.000           0.78284872         0.000           0.78881385
   39         0.000           0.78588971         0.000           0.79331254
   40         0.000           0.80797519         0.000           0.81489295
   41         0.000           0.83595830         0.000           0.83195238
   42         0.000           0.92628490         0.000           0.94235073
   43         0.000           1.04717618         0.000           1.05343785
   44         0.000           1.04879569         0.000           1.05347651
   45         0.000           1.10893752         0.000           1.12202861
   46         0.000           1.22216201         0.000           1.25172048
   47         0.000           1.28110188         0.000           1.28424841
   48         0.000           1.29289634         0.000           1.31007080
   49         0.000           1.30403133         0.000           1.31684751
   50         0.000           1.35500301         0.000           1.35647455
   51         0.000           1.37586529         0.000           1.37772572
   52         0.000           1.50676194         0.000           1.51744961
   53         0.000           1.51645873         0.000           1.51760751
   54         0.000           1.52418398         0.000           1.52511315
   55         0.000           1.52463876         0.000           1.53583680
   56         0.000           1.65936458         0.000           1.66742410
   57         0.000           1.70358966         0.000           1.70688086
   58         0.000           1.71723984         0.000           1.72362957
   59         0.000           1.73860733         0.000           1.74051578
   60         0.000           1.78241672         0.000           1.78365733
   61         0.000           1.80510413         0.000           1.81011913
   62         0.000           1.82203246         0.000           1.82906075
   63         0.000           1.83916066         0.000           1.84571753
   64         0.000           1.84177150         0.000           1.85310302
   65         0.000           1.90825173         0.000           1.91732464
   66         0.000           2.00418452         0.000           2.00602168
   67         0.000           2.03684232         0.000           2.04331905
   68         0.000           2.06930506         0.000           2.07354421
   69         0.000           2.08680789         0.000           2.09292125
   70         0.000           2.10263948         0.000           2.10850372
   71         0.000           2.24924272         0.000           2.25928655
   72         0.000           2.27042845         0.000           2.27469879
   73         0.000           2.33969457         0.000           2.34441667
   74         0.000           2.35606870         0.000           2.36039103
   75         0.000           2.48455763         0.000           2.48771934
   76         0.000           2.49948722         0.000           2.50452181
   77         0.000           2.50531077         0.000           2.50887486
   78         0.000           2.55594270         0.000           2.55712560
   79         0.000           2.55610760         0.000           2.56171816
   80         0.000           2.58052402         0.000           2.58448741
   81         0.000           2.62763464         0.000           2.63557365
   82         0.000           2.92396790         0.000           2.94436971
   83         0.000           2.92449659         0.000           2.95387621
   84         0.000           3.27578419         0.000           3.29918961
   85         0.000           3.41434793         0.000           3.42261721
   86         0.000           3.57601793         0.000           3.58916598
   87         1.000         -19.86362993         1.000         -19.87873000
   88         1.000         -10.80142063         1.000         -10.80065392
   89         1.000         -10.65832330         1.000         -10.65981649
   90         1.000         -10.65828658         1.000         -10.65977365
   91         1.000          -1.34538165         1.000          -1.39285441
   92         1.000          -0.97586984         1.000          -0.99173877
   93         1.000          -0.89826643         1.000          -0.91236423
   94         1.000          -0.74412491         1.000          -0.77211572
   95         1.000          -0.65713621         1.000          -0.70963530
   96         1.000          -0.65272828         1.000          -0.67306328
   97         1.000          -0.63044523         1.000          -0.66769681
   98         1.000          -0.56539552         1.000          -0.57318399
   99         1.000          -0.54988025         1.000          -0.56381987
  100         1.000          -0.54913700         1.000          -0.55340553
  101         1.000          -0.52971024         1.000          -0.54438929
  102         0.000          -0.25083408         1.000          -0.50951467
  103         0.000          -0.09395273         0.000          -0.10441127
  104         0.000           0.03962737         0.000           0.03851818
  105         0.000           0.08992586         0.000           0.08852502
  106         0.000           0.09741180         0.000           0.09617032
  107         0.000           0.11598659         0.000           0.11586979
  108         0.000           0.12432032         0.000           0.12342278
  109         0.000           0.14037855         0.000           0.13758730
  110         0.000           0.15098762         0.000           0.14905271
  111         0.000           0.21915562         0.000           0.21833585
  112         0.000           0.23956972         0.000           0.22969629
  113         0.000           0.36580918         0.000           0.36376099
  114         0.000           0.40067927         0.000           0.40077135
  115         0.000           0.41514811         0.000           0.41953550
  116         0.000           0.45082938         0.000           0.44179931
  117         0.000           0.46013585         0.000           0.44235131
  118         0.000           0.53635826         0.000           0.53804850
  119         0.000           0.55070624         0.000           0.54625158
  120         0.000           0.55148922         0.000           0.55300487
  121         0.000           0.57776424         0.000           0.57293303
  122         0.000           0.59772257         0.000           0.59358474
  123         0.000           0.62187439         0.000           0.61909208
  124         0.000           0.63207834         0.000           0.63128413
  125         0.000           0.63596010         0.000           0.63198065
  126         0.000           0.66542559         0.000           0.66497162
  127         0.000           0.71409544         0.000           0.71289147
  128         0.000           0.72182340         0.000           0.71602255
  129         0.000           0.79633085         0.000           0.79266906
  130         0.000           0.85630868         0.000           0.85490399
  131         0.000           0.88209036         0.000           0.87109450
  132         0.000           0.99881376         0.000           0.98869346
  133         0.000           1.02842881         0.000           0.99462205
  134         0.000           1.04780381         0.000           1.04510164
  135         0.000           1.13115481         0.000           1.12771290
  136         0.000           1.22444765         0.000           1.21923763
  137         0.000           1.27157316         0.000           1.27214033
  138         0.000           1.35886016         0.000           1.35634072
  139         0.000           1.37473464         0.000           1.37117798
  140         0.000           1.38873983         0.000           1.38700787
  141         0.000           1.39410627         0.000           1.39123255
  142         0.000           1.45081279         0.000           1.44832143
  143         0.000           1.52004941         0.000           1.50425404
  144         0.000           1.52271171         0.000           1.52342797
  145         0.000           1.59857805         0.000           1.59793438
  146         0.000           1.61337144         0.000           1.61390186
  147         0.000           1.62327405         0.000           1.62142963
  148         0.000           1.63522185         0.000           1.63558501
  149         0.000           1.67355307         0.000           1.67331428
  150         0.000           1.68208447         0.000           1.68164753
  151         0.000           1.68751697         0.000           1.68432111
  152         0.000           1.84579590         0.000           1.83972308
  153         0.000           1.86048596         0.000           1.84920032
  154         0.000           1.88774393         0.000           1.88488626
  155         0.000           1.90985492         0.000           1.90682600
  156         0.000           1.93935698         0.000           1.93689140
  157         0.000           2.08871818         0.000           2.08374836
  158         0.000           2.12263627         0.000           2.11188113
  159         0.000           2.15560562         0.000           2.15076374
  160         0.000           2.18134083         0.000           2.17401340
  161         0.000           2.29081294         0.000           2.28158473
  162         0.000           2.35101980         0.000           2.34681310
  163         0.000           2.36945725         0.000           2.36414155
  164         0.000           2.37983815         0.000           2.37518269
  165         0.000           2.40564108         0.000           2.39317236
  166         0.000           2.42514488         0.000           2.42106006
  167         0.000           2.56595135         0.000           2.53444170
  168         0.000           2.63925132         0.000           2.60425957
  169         0.000           2.69316178         0.000           2.67838518
  170         0.000           2.98997194         0.000           2.97772518
  171         0.000           3.20631147         0.000           3.17252914
  172         0.000           3.32217877         0.000           3.30669057

Write wave function information to "a2.mwfn".

Spin
====
Expected   <S^2>: 0.00000; S = 0.00000
Calculated <S^2>: 1.01079; S = 0.62285

Mulliken Populations
====================
     #  Symbol          Charge            Spin
----------------------------------------------
     1       C     -0.35998201      0.26253493
     2       O     -0.45646350      0.19677543
     3       C     -0.00385066     -0.01080326
     4       H      0.00833148      0.02824550
     5       H     -0.01874126      0.00061632
     6       H     -0.07746235      0.00229514
     7       C     -0.00386577     -0.01081290
     8       H      0.00835981      0.02823841
     9       H     -0.07758719      0.00229947
    10       H     -0.01873855      0.00061095
    11       C      0.08704982      0.02464456
    12       O      0.12160805     -0.39411194
    13       C     -0.01721856     -0.06852953
    14       H      0.18539428      0.00026743
    15       H      0.11663467      0.00153431
    16       H      0.11080856      0.00146200
    17       C     -0.01691375     -0.06855151
    18       H      0.11672109      0.00153630
    19       H      0.18514330      0.00027213
    20       H      0.11077253      0.00147625
----------------------------------------------
   Sum             -0.00000000      0.00000000
----------------------------------------------

Electric Multipole Moments
==========================
     #                Total           Electronic              Nuclear Unit
------------------------------------------------------------------------------------
Charge:
     0              -0.0000             -64.0000              64.0000 |e|
Dipole moment:
     X             -13.6707             -13.6706              -0.0000 Debye
     Y              -0.0018              -0.0018              -0.0000 Debye
     Z              -0.6028              -0.6028              -0.0000 Debye
 Total              13.6840                                           Debye
Quadrupole moment:
    XX             -51.0671            -882.0679             831.0008 Debye*Angstrom
    XY              -0.0003              -0.0003              -0.0000 Debye*Angstrom
    XZ              -9.3247              -9.3248               0.0000 Debye*Angstrom
    YY             -47.0005            -393.4892             346.4887 Debye*Angstrom
    YZ              -0.0034              -0.0034               0.0000 Debye*Angstrom
    ZZ             -54.8983            -301.1461             246.2478 Debye*Angstrom
------------------------------------------------------------------------------------

 ---- Self Consistent Field Energy Done ------------------

E[A-.B+] =   -385.87243970 Hartree
Wave function saved to "a2-A-.B+.mwfn".

Calculate diabatic eXcited state [Ax.B].

-------------------------------------------------------------------
Source: Input file
-------------------------------------------------------------------
    # Symbol Charge      X/Angstrom      Y/Angstrom      Z/Angstrom
-------------------------------------------------------------------
    1      C      6      1.40501800      0.00020500      0.16613500
    2      O      8      1.96732200      0.00002100      1.32250100
    3      C      6      1.50655000     -1.29318400     -0.61925100
    4      H      1      2.50836500     -1.41216900     -1.04690200
    5      H      1      1.29901100     -2.14677000      0.02291600
    6      H      1      0.76955900     -1.24977400     -1.42041200
    7      C      6      1.50473300      1.29462300     -0.61784400
    8      H      1      2.50613100      1.41506600     -1.04604700
    9      H      1      0.76730100      1.25123500     -1.41860400
   10      H      1      1.29676400      2.14733100      0.02537900
   11      C      6     -1.57069600     -0.00057700     -0.15915200
   12      O      8     -1.45955200     -0.00147400     -1.36266600
   13      C      6     -1.67202400      1.28071400      0.63059600
   14      H      1     -0.94198800      1.27894000      1.44059400
   15      H      1     -1.51130700      2.13358300     -0.02305300
   16      H      1     -2.66412500      1.34977500      1.08181900
   17      C      6     -1.67029600     -1.28074500      0.63266100
   18      H      1     -1.50557100     -2.13424000     -0.01918900
   19      H      1     -0.94255800     -1.27573200      1.44471600
   20      H      1     -2.66346000     -1.35183900      1.08123100
-------------------------------------------------------------------

Build basis set for the molecule ... done (0.004 seconds)
 # of contracted Gaussian shells:              84
 # of contracted spherical Gaussian functions: 172
 # of contracted Cartesian Gaussian functions: 180
 # of primitive Gaussian shells:               200
 # of primitive spherical Gaussian functions:  336
 # of primitive Cartesian Gaussian functions:  344
 # of general contracted blocks:               76
 Highest angular momentum:                     2
 Highest contraction Degree:                   9
 Highest general contracted block size:        2
 Largest (tightest) exponent:                  11720.00000000
 Smallest (most diffuse) exponent:             0.12200000
 Type of Gaussian basis set to be used:        Spherical (5d/7f/9g/11h ...)
  thus # of basis functions:                   172
 General contraction blocks:
  # of Blocks:                                 76
  # of Unit blocks:                            68

No pseudopotential information.

No ghost atoms are set.

Calculate GTO pair data ... done (0.002 seconds)
Calculate multipole and differential matrices ... done (0.004 seconds)
Diagonalize the overlap matrix ... done (0.007 seconds)
 Minimum eigenvalue of the overlap matrix: 2.93292215E-03
 Linear dependence threshold:              1.00000000E-08
Calculate electron-nuclear attraction energy matrix ... done (0.003 seconds)
No pseudopotential matrix needs to be calculated.
Calculate core matrix ... done
Calculate Schwarz estimates ... done (0.005 seconds)
Build DFT grids:
 Generate SG3 points and prune ... done (1.699 seconds)
 # of grid points: 165028

No polarized continuum model is applied.

 ---- Self Consistent Field Energy Begun -----------------
 =========================================================

A Kohn-Sham SCF calculation is required.
 Exchange-correlation functional: M062X
  which is a hybrid meta-generalized gradient approximation (meta-GGA) functional.
 Exact Hartree exchange coefficient: 0.54000000
 References:
  [1] Y. Zhao and D. G. Truhlar.,  Theor. Chem. Acc. 120, 215 (2008)

SCF Structure:
 # of electrons:       64
 # of alpha electrons: 32
 # of beta electrons:  32
 2S+1:                 1
 Spin alignment:       Unrestricted
 Temperature:          0.00000000 Kelvin
 # of basis functions: 172

SCF convergence conditions:
 Max # of iterations:           128
 Energy convergence threshold:  1.0E-06
 Density convergence threshold: 1.0E-06
 DIIS convergence acceleration: Yes
 Density damping:               Yes
 Damping factor:                3.000E-01
 Schwarz tolerance:             1.000E-10

TSO-SCF configuration:
 Subspace partition is based on orbital decomposition from file: a2-A.B.mwfn
 # of subspaces: 3
 Subspace 1: 
  Alpha orbital indices: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 
  Beta orbital indices: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 
  # electrons:       32
  # alpha electrons: 16
  # beta electrons:  16
  # basis functions: 85
 Subspace 2: 
  Alpha orbital indices: 16 
  Beta orbital indices: 86 
  # electrons:       0
  # alpha electrons: 0
  # beta electrons:  0
  # basis functions: 1
 Subspace 3: 
  Alpha orbital indices: 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 
  Beta orbital indices: 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 
  # electrons:       32
  # alpha electrons: 16
  # beta electrons:  16
  # basis functions: 86

Fock matrix formation method: Direct (2e integrals computed on-the-fly)

Initial guess: Read from a2-A.B.mwfn ...
 Guess energy: -386.12242800 Hartree
 done (0.042 seconds)

---------------------------------------------------------------------------------------------
 Under targeted state orbitals (TSO) constraint
---------------------------------------------------------------------------------------------
  #it           SCF energy            2e energy    |deltaE|    |deltaP| Orbital  Time/second
---------------------------------------------------------------------------------------------
    1        -385.96936087         542.43611907   1.531E-01   1.010E+00   guess        6.302
    2        -385.97713497         542.89924368   7.774E-03   1.547E-02    diis        5.899
    3        -386.01132906         542.91051380   3.419E-02   1.549E-02    diis        6.311
    4        -386.01220580         542.75130881   8.767E-04   6.519E-06    diis        6.213
    5        -386.01243719         542.86521124   2.314E-04   1.297E-06    diis        5.954
    6        -386.01249768         542.83684349   6.049E-05   2.010E-07    diis        6.088
    7        -386.01250403         542.84553041   6.354E-06   1.280E-07    diis        6.642
    8        -386.01250458         542.84600583   5.494E-07   1.498E-07    diis        6.087
---------------------------------------------------------------------------------------------
 Great (^ _ ^) SCF has converged in 8 iterations. (49.535 seconds)
 Average memory used by each MPI process: 0 GB 0 MB 0 KB 0 B
 Average disk used by each MPI process:   0 GB 0 MB 0 KB 0 B
---------------------------------------------------------------------------------------------

SCF Energies
============
Kinetic energy:                             383.73155606 Hartree
Electron-nuclear attraction energy:       -1672.60719723 Hartree
Pseudopotential energy:                       0.00000000 Hartree
Exchange-correlation energy:                -26.04168484 Hartree
Electron Coulomb energy:                    570.81838732 Hartree
Electron exchange energy:                   -27.97238150 Hartree
Nuclear repulsion energy:                   386.05881561 Hartree
PCM solvation energy:                         0.00000000 Hartree
Grimme dispersion energy:                     0.00000000 Hartree
----------------------------------------------------------------
SCF energy (E):                            -386.01250458 Hartree
Virial quotien (V/T):                        -2.00594413

Molecular Orbitals
==================
k = Gamma
Alpha HOMO-LUMO (32-33) gap: 0.081 eV
Beta HOMO-LUMO (32-33) gap:  0.626 eV
              Alpha                Alpha          Beta                 Beta
    #   Occupancies     Energies/Hartree   Occupancies     Energies/Hartree
    1         1.000         -19.65879118         1.000         -19.66619287
    2         1.000         -10.59048009         1.000         -10.58274235
    3         1.000         -10.56411779         1.000         -10.56596109
    4         1.000         -10.56409474         1.000         -10.56592688
    5         1.000          -1.13375422         1.000          -1.16042383
    6         1.000          -0.85752953         1.000          -0.85940908
    7         1.000          -0.79579073         1.000          -0.80257167
    8         1.000          -0.61335535         1.000          -0.61346962
    9         1.000          -0.53591592         1.000          -0.53899143
   10         1.000          -0.52639609         1.000          -0.52864734
   11         1.000          -0.49571288         1.000          -0.51355934
   12         1.000          -0.46642059         1.000          -0.46570212
   13         1.000          -0.44945513         1.000          -0.45546608
   14         1.000          -0.43070564         1.000          -0.44802470
   15         1.000          -0.42365594         1.000          -0.40425788
   16         1.000          -0.19213764         1.000          -0.36987365
   17         0.000           0.10922121         0.000           0.03984870
   18         0.000           0.15177805         0.000           0.10672871
   19         0.000           0.15786012         0.000           0.14841266
   20         0.000           0.17315645         0.000           0.15769583
   21         0.000           0.19005451         0.000           0.16973231
   22         0.000           0.20983764         0.000           0.18570121
   23         0.000           0.23356963         0.000           0.20834466
   24         0.000           0.30950970         0.000           0.24111692
   25         0.000           0.31311283         0.000           0.31687189
   26         0.000           0.42896964         0.000           0.31724318
   27         0.000           0.47031664         0.000           0.43153274
   28         0.000           0.50811488         0.000           0.47476926
   29         0.000           0.54151102         0.000           0.52919009
   30         0.000           0.54301939         0.000           0.53557029
   31         0.000           0.59135841         0.000           0.54386851
   32         0.000           0.63780406         0.000           0.61504331
   33         0.000           0.64078586         0.000           0.63803675
   34         0.000           0.65765671         0.000           0.65287521
   35         0.000           0.68550596         0.000           0.66667185
   36         0.000           0.70104369         0.000           0.67881690
   37         0.000           0.70399886         0.000           0.69426758
   38         0.000           0.71702426         0.000           0.70457363
   39         0.000           0.73925809         0.000           0.71148764
   40         0.000           0.77443568         0.000           0.74076980
   41         0.000           0.83412304         0.000           0.77063084
   42         0.000           0.92474595         0.000           0.85050951
   43         0.000           0.96121250         0.000           0.92740845
   44         0.000           1.01221394         0.000           0.96168578
   45         0.000           1.11852127         0.000           1.02034824
   46         0.000           1.17235068         0.000           1.12460757
   47         0.000           1.18107290         0.000           1.13022374
   48         0.000           1.21076489         0.000           1.20316765
   49         0.000           1.26381766         0.000           1.20899412
   50         0.000           1.30750401         0.000           1.26054280
   51         0.000           1.40947928         0.000           1.30568518
   52         0.000           1.43123791         0.000           1.42023917
   53         0.000           1.45367382         0.000           1.43915452
   54         0.000           1.46162762         0.000           1.45331540
   55         0.000           1.56677909         0.000           1.46103786
   56         0.000           1.62194455         0.000           1.57423886
   57         0.000           1.62281200         0.000           1.62200722
   58         0.000           1.67294709         0.000           1.62542897
   59         0.000           1.70696028         0.000           1.67308311
   60         0.000           1.72301971         0.000           1.70600915
   61         0.000           1.74198220         0.000           1.72509878
   62         0.000           1.75382460         0.000           1.74984594
   63         0.000           1.75969825         0.000           1.76218639
   64         0.000           1.81536581         0.000           1.77014073
   65         0.000           1.92520212         0.000           1.82429289
   66         0.000           1.95022310         0.000           1.92369999
   67         0.000           1.99203183         0.000           1.94545566
   68         0.000           2.01238464         0.000           1.99528595
   69         0.000           2.01780777         0.000           2.01343089
   70         0.000           2.14422968         0.000           2.01731342
   71         0.000           2.19152737         0.000           2.12553822
   72         0.000           2.26056248         0.000           2.18903914
   73         0.000           2.27675611         0.000           2.25936110
   74         0.000           2.41353702         0.000           2.27850250
   75         0.000           2.43473297         0.000           2.41438139
   76         0.000           2.44656738         0.000           2.43253080
   77         0.000           2.47639822         0.000           2.44544085
   78         0.000           2.48935443         0.000           2.47530630
   79         0.000           2.50693806         0.000           2.48605455
   80         0.000           2.54257530         0.000           2.50112827
   81         0.000           2.76225417         0.000           2.54089756
   82         0.000           2.76620254         0.000           2.73664749
   83         0.000           3.12267190         0.000           2.73857692
   84         0.000           3.24640404         0.000           3.12376137
   85         0.000           3.41096448         0.000           3.22132535
   86         0.000          -0.05093786         0.000           3.46819371
   87         1.000         -19.62363612         1.000         -19.62339520
   88         1.000         -10.63793046         1.000         -10.63799019
   89         1.000         -10.54957554         1.000         -10.54953179
   90         1.000         -10.54954212         1.000         -10.54949904
   91         1.000          -1.16607176         1.000          -1.16538051
   92         1.000          -0.86606275         1.000          -0.86586337
   93         1.000          -0.80107657         1.000          -0.80102154
   94         1.000          -0.61107103         1.000          -0.61109625
   95         1.000          -0.53285811         1.000          -0.53275880
   96         1.000          -0.53100821         1.000          -0.53208502
   97         1.000          -0.52639514         1.000          -0.52616236
   98         1.000          -0.46365981         1.000          -0.46364654
   99         1.000          -0.46103936         1.000          -0.46080815
  100         1.000          -0.44075785         1.000          -0.44074671
  101         1.000          -0.41517331         1.000          -0.41388246
  102         1.000          -0.31597461         1.000          -0.31549734
  103         0.000           0.04093427         0.000           0.03688338
  104         0.000           0.09756880         0.000           0.09727100
  105         0.000           0.15255414         0.000           0.15324366
  106         0.000           0.15472678         0.000           0.15427537
  107         0.000           0.16476208         0.000           0.16522645
  108         0.000           0.18864505         0.000           0.18900447
  109         0.000           0.19770012         0.000           0.19811199
  110         0.000           0.22848725         0.000           0.22805623
  111         0.000           0.32181088         0.000           0.32255368
  112         0.000           0.32765494         0.000           0.32737605
  113         0.000           0.44306145         0.000           0.44307805
  114         0.000           0.46662437         0.000           0.46766092
  115         0.000           0.50572706         0.000           0.50601969
  116         0.000           0.53351839         0.000           0.53263081
  117         0.000           0.54992181         0.000           0.55019364
  118         0.000           0.61825992         0.000           0.61884111
  119         0.000           0.65413027         0.000           0.65409533
  120         0.000           0.66171317         0.000           0.66253600
  121         0.000           0.67545004         0.000           0.67556554
  122         0.000           0.67955069         0.000           0.68029038
  123         0.000           0.69853757         0.000           0.70037252
  124         0.000           0.71221433         0.000           0.71258213
  125         0.000           0.73330945         0.000           0.73313845
  126         0.000           0.74334283         0.000           0.74412913
  127         0.000           0.78111082         0.000           0.78167064
  128         0.000           0.81971949         0.000           0.81782305
  129         0.000           0.92338562         0.000           0.92246140
  130         0.000           0.95738728         0.000           0.95692024
  131         0.000           1.00112777         0.000           1.00123885
  132         0.000           1.13067383         0.000           1.13225082
  133         0.000           1.13651761         0.000           1.13584308
  134         0.000           1.15838437         0.000           1.15873546
  135         0.000           1.21637637         0.000           1.21612419
  136         0.000           1.32528229         0.000           1.32603370
  137         0.000           1.37930258         0.000           1.37866645
  138         0.000           1.45109966         0.000           1.45097490
  139         0.000           1.45412084         0.000           1.45413314
  140         0.000           1.47362213         0.000           1.47467374
  141         0.000           1.48175509         0.000           1.48197582
  142         0.000           1.56503919         0.000           1.56544702
  143         0.000           1.62635507         0.000           1.62644054
  144         0.000           1.63207448         0.000           1.63273281
  145         0.000           1.67381048         0.000           1.67514936
  146         0.000           1.70399473         0.000           1.70418246
  147         0.000           1.70962895         0.000           1.71013943
  148         0.000           1.72976261         0.000           1.73057869
  149         0.000           1.75545499         0.000           1.75627531
  150         0.000           1.78015860         0.000           1.78002701
  151         0.000           1.78143806         0.000           1.78134958
  152         0.000           1.94138165         0.000           1.94147302
  153         0.000           1.97704494         0.000           1.97704998
  154         0.000           1.97725974         0.000           1.97886985
  155         0.000           2.00689639         0.000           2.00666642
  156         0.000           2.02111452         0.000           2.02150163
  157         0.000           2.17564495         0.000           2.17562733
  158         0.000           2.22173191         0.000           2.22183145
  159         0.000           2.24625306         0.000           2.24654124
  160         0.000           2.27234134         0.000           2.27234658
  161         0.000           2.39060659         0.000           2.39063311
  162         0.000           2.43051413         0.000           2.43072196
  163         0.000           2.44446644         0.000           2.44468644
  164         0.000           2.45124561         0.000           2.45140295
  165         0.000           2.49596751         0.000           2.49619756
  166         0.000           2.50221734         0.000           2.50256280
  167         0.000           2.70630204         0.000           2.70631747
  168         0.000           2.80835072         0.000           2.80927973
  169         0.000           2.83705475         0.000           2.83722703
  170         0.000           3.16481067         0.000           3.16557707
  171         0.000           3.38934396         0.000           3.38944679
  172         0.000           3.51070022         0.000           3.51090224

Write wave function information to "a2.mwfn".

Spin
====
Expected   <S^2>: 0.00000; S = 0.00000
Calculated <S^2>: 1.00933; S = 0.62220

Mulliken Populations
====================
     #  Symbol          Charge            Spin
----------------------------------------------
     1       C     -0.18306864      0.41414299
     2       O     -0.17228389     -0.28752566
     3       C     -0.02519973     -0.08817148
     4       H      0.05440441      0.02731998
     5       H      0.05869226      0.00331004
     6       H      0.08979483     -0.00575092
     7       C     -0.02525593     -0.08819186
     8       H      0.05443245      0.02731075
     9       H      0.08978699     -0.00575045
    10       H      0.05869725      0.00330661
    11       C     -0.03185193     -0.01198717
    12       O     -0.23033042      0.00810279
    13       C     -0.04999512      0.00155495
    14       H      0.06723190     -0.00007358
    15       H      0.04857259      0.00003255
    16       H      0.06523725      0.00042723
    17       C     -0.04974184      0.00152655
    18       H      0.04849240      0.00003505
    19       H      0.06713430     -0.00005646
    20       H      0.06525088      0.00043808
----------------------------------------------
   Sum             -0.00000000     -0.00000000
----------------------------------------------

Electric Multipole Moments
==========================
     #                Total           Electronic              Nuclear Unit
------------------------------------------------------------------------------------
Charge:
     0               0.0000             -64.0000              64.0000 |e|
Dipole moment:
     X              -0.7058              -0.7057              -0.0000 Debye
     Y               0.0026               0.0026              -0.0000 Debye
     Z               0.4178               0.4178              -0.0000 Debye
 Total               0.8202                                           Debye
Quadrupole moment:
    XX             -50.1258            -881.1266             831.0008 Debye*Angstrom
    XY              -0.0028              -0.0028              -0.0000 Debye*Angstrom
    XZ              -8.3896              -8.3896               0.0000 Debye*Angstrom
    YY             -46.2631            -392.7518             346.4887 Debye*Angstrom
    YZ              -0.0035              -0.0035               0.0000 Debye*Angstrom
    ZZ             -54.7663            -301.0141             246.2478 Debye*Angstrom
------------------------------------------------------------------------------------

TSO Transition
==============
Reference wave function read from: a2-A.B.mwfn
Reference energy:         -386.12242800 Hartree
Current energy:           -386.01250458 Hartree
E(Current)-E(Ref):           2.99116860 eV
Transition dipole moment (Debye):  -0.00010   0.27110   0.00015
Oscillator strength:                0.00083
Higher order corrections:
Transition quadrupole moment (Debye*Angstrom):
 Qxx:  -0.00137; Qyy:   0.00171; Qzz:  -0.00044
 Qxy:   1.06862; Qxz:   0.00074; Qyz:  -0.43637
Quadrupole correction to oscillator strength: 8.68176E-09
Transition angular momentum (au):   0.00000   0.00000   0.00000
Magnetic dipole correction to oscillator strength: 0.00000E+00

 ---- Self Consistent Field Energy Done ------------------

E[Ax.B] =   -386.01250458 Hartree
Wave function saved to "a2-Ax.B.mwfn".

Calculate diabatic eXcited state [A.Bx].

-------------------------------------------------------------------
Source: Input file
-------------------------------------------------------------------
    # Symbol Charge      X/Angstrom      Y/Angstrom      Z/Angstrom
-------------------------------------------------------------------
    1      C      6      1.40501800      0.00020500      0.16613500
    2      O      8      1.96732200      0.00002100      1.32250100
    3      C      6      1.50655000     -1.29318400     -0.61925100
    4      H      1      2.50836500     -1.41216900     -1.04690200
    5      H      1      1.29901100     -2.14677000      0.02291600
    6      H      1      0.76955900     -1.24977400     -1.42041200
    7      C      6      1.50473300      1.29462300     -0.61784400
    8      H      1      2.50613100      1.41506600     -1.04604700
    9      H      1      0.76730100      1.25123500     -1.41860400
   10      H      1      1.29676400      2.14733100      0.02537900
   11      C      6     -1.57069600     -0.00057700     -0.15915200
   12      O      8     -1.45955200     -0.00147400     -1.36266600
   13      C      6     -1.67202400      1.28071400      0.63059600
   14      H      1     -0.94198800      1.27894000      1.44059400
   15      H      1     -1.51130700      2.13358300     -0.02305300
   16      H      1     -2.66412500      1.34977500      1.08181900
   17      C      6     -1.67029600     -1.28074500      0.63266100
   18      H      1     -1.50557100     -2.13424000     -0.01918900
   19      H      1     -0.94255800     -1.27573200      1.44471600
   20      H      1     -2.66346000     -1.35183900      1.08123100
-------------------------------------------------------------------

Build basis set for the molecule ... done (0.004 seconds)
 # of contracted Gaussian shells:              84
 # of contracted spherical Gaussian functions: 172
 # of contracted Cartesian Gaussian functions: 180
 # of primitive Gaussian shells:               200
 # of primitive spherical Gaussian functions:  336
 # of primitive Cartesian Gaussian functions:  344
 # of general contracted blocks:               76
 Highest angular momentum:                     2
 Highest contraction Degree:                   9
 Highest general contracted block size:        2
 Largest (tightest) exponent:                  11720.00000000
 Smallest (most diffuse) exponent:             0.12200000
 Type of Gaussian basis set to be used:        Spherical (5d/7f/9g/11h ...)
  thus # of basis functions:                   172
 General contraction blocks:
  # of Blocks:                                 76
  # of Unit blocks:                            68

No pseudopotential information.

No ghost atoms are set.

Calculate GTO pair data ... done (0.002 seconds)
Calculate multipole and differential matrices ... done (0.004 seconds)
Diagonalize the overlap matrix ... done (0.007 seconds)
 Minimum eigenvalue of the overlap matrix: 2.93292215E-03
 Linear dependence threshold:              1.00000000E-08
Calculate electron-nuclear attraction energy matrix ... done (0.003 seconds)
No pseudopotential matrix needs to be calculated.
Calculate core matrix ... done
Calculate Schwarz estimates ... done (0.005 seconds)
Build DFT grids:
 Generate SG3 points and prune ... done (1.468 seconds)
 # of grid points: 165028

No polarized continuum model is applied.

 ---- Self Consistent Field Energy Begun -----------------
 =========================================================

A Kohn-Sham SCF calculation is required.
 Exchange-correlation functional: M062X
  which is a hybrid meta-generalized gradient approximation (meta-GGA) functional.
 Exact Hartree exchange coefficient: 0.54000000
 References:
  [1] Y. Zhao and D. G. Truhlar.,  Theor. Chem. Acc. 120, 215 (2008)

SCF Structure:
 # of electrons:       64
 # of alpha electrons: 32
 # of beta electrons:  32
 2S+1:                 1
 Spin alignment:       Unrestricted
 Temperature:          0.00000000 Kelvin
 # of basis functions: 172

SCF convergence conditions:
 Max # of iterations:           128
 Energy convergence threshold:  1.0E-06
 Density convergence threshold: 1.0E-06
 DIIS convergence acceleration: Yes
 Density damping:               Yes
 Damping factor:                3.000E-01
 Schwarz tolerance:             1.000E-10

TSO-SCF configuration:
 Subspace partition is based on orbital decomposition from file: a2-A.B.mwfn
 # of subspaces: 3
 Subspace 1: 
  Alpha orbital indices: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 
  Beta orbital indices: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 
  # electrons:       32
  # alpha electrons: 16
  # beta electrons:  16
  # basis functions: 86
 Subspace 2: 
  Alpha orbital indices: 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 
  Beta orbital indices: 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 
  # electrons:       32
  # alpha electrons: 16
  # beta electrons:  16
  # basis functions: 85
 Subspace 3: 
  Alpha orbital indices: 102 
  Beta orbital indices: 172 
  # electrons:       0
  # alpha electrons: 0
  # beta electrons:  0
  # basis functions: 1

Fock matrix formation method: Direct (2e integrals computed on-the-fly)

Initial guess: Read from a2-A.B.mwfn ...
 Guess energy: -386.12242800 Hartree
 done (0.042 seconds)

---------------------------------------------------------------------------------------------
 Under targeted state orbitals (TSO) constraint
---------------------------------------------------------------------------------------------
  #it           SCF energy            2e energy    |deltaE|    |deltaP| Orbital  Time/second
---------------------------------------------------------------------------------------------
    1        -385.93436975         542.10285619   1.881E-01   1.010E+00   guess        5.941
    2        -385.94447783         543.07015588   1.011E-02   1.906E-02    diis        5.932
    3        -385.96257671         542.83916452   1.810E-02   1.930E-02    diis        5.839
    4        -385.96318146         542.69201897   6.048E-04   1.282E-04    diis        5.982
    5        -385.96331985         542.80267889   1.384E-04   3.730E-05    diis        5.932
    6        -385.96334654         542.78604371   2.669E-05   2.026E-05    diis        5.883
    7        -385.96334962         542.79043119   3.089E-06   1.505E-06    diis        6.504
    8        -385.96335071         542.79071577   1.088E-06   5.928E-07    diis        6.192
    9        -385.96335089         542.79039888   1.804E-07   5.730E-08    diis        5.861
---------------------------------------------------------------------------------------------
 Great (^ _ ^) SCF has converged in 9 iterations. (54.104 seconds)
 Average memory used by each MPI process: 0 GB 0 MB 0 KB 0 B
 Average disk used by each MPI process:   0 GB 0 MB 0 KB 0 B
---------------------------------------------------------------------------------------------

SCF Energies
============
Kinetic energy:                             383.73490977 Hartree
Electron-nuclear attraction energy:       -1672.50585880 Hartree
Pseudopotential energy:                       0.00000000 Hartree
Exchange-correlation energy:                -26.04161635 Hartree
Electron Coulomb energy:                    570.74845298 Hartree
Electron exchange energy:                   -27.95805410 Hartree
Nuclear repulsion energy:                   386.05881561 Hartree
PCM solvation energy:                         0.00000000 Hartree
Grimme dispersion energy:                     0.00000000 Hartree
----------------------------------------------------------------
SCF energy (E):                            -385.96335089 Hartree
Virial quotien (V/T):                        -2.00580724

Molecular Orbitals
==================
k = Gamma
Alpha HOMO-LUMO (32-33) gap: 1.195 eV
Beta HOMO-LUMO (32-33) gap:  1.224 eV
              Alpha                Alpha          Beta                 Beta
    #   Occupancies     Energies/Hartree   Occupancies     Energies/Hartree
    1         1.000         -19.62099680         1.000         -19.62067621
    2         1.000         -10.63997369         1.000         -10.64010476
    3         1.000         -10.55057635         1.000         -10.55056580
    4         1.000         -10.55054909         1.000         -10.55053975
    5         1.000          -1.12113117         1.000          -1.12026911
    6         1.000          -0.85831033         1.000          -0.85825045
    7         1.000          -0.79661475         1.000          -0.79667736
    8         1.000          -0.60862383         1.000          -0.60894756
    9         1.000          -0.52276051         1.000          -0.52332096
   10         1.000          -0.51659642         1.000          -0.51645698
   11         1.000          -0.51296799         1.000          -0.51296699
   12         1.000          -0.46476138         1.000          -0.46478863
   13         1.000          -0.44014022         1.000          -0.43985156
   14         1.000          -0.43698409         1.000          -0.43698847
   15         1.000          -0.38729093         1.000          -0.38561023
   16         1.000          -0.31065695         1.000          -0.30998903
   17         0.000           0.00309147         0.000          -0.00306477
   18         0.000           0.10904546         0.000           0.10900824
   19         0.000           0.15050140         0.000           0.15166972
   20         0.000           0.15917965         0.000           0.15955345
   21         0.000           0.17077091         0.000           0.17031004
   22         0.000           0.18964762         0.000           0.18937028
   23         0.000           0.20385486         0.000           0.20806060
   24         0.000           0.23483721         0.000           0.23462915
   25         0.000           0.31006299         0.000           0.31010675
   26         0.000           0.31788596         0.000           0.31866160
   27         0.000           0.42928389         0.000           0.42913863
   28         0.000           0.46946937         0.000           0.47037288
   29         0.000           0.51444173         0.000           0.51391852
   30         0.000           0.54002819         0.000           0.54012770
   31         0.000           0.54366049         0.000           0.54301372
   32         0.000           0.59411019         0.000           0.59380190
   33         0.000           0.63801767         0.000           0.63876660
   34         0.000           0.64597839         0.000           0.64579563
   35         0.000           0.66042845         0.000           0.66042828
   36         0.000           0.68194860         0.000           0.68236004
   37         0.000           0.69665062         0.000           0.69764972
   38         0.000           0.70558777         0.000           0.70535550
   39         0.000           0.71992008         0.000           0.72059228
   40         0.000           0.74224601         0.000           0.74214959
   41         0.000           0.77480805         0.000           0.77531772
   42         0.000           0.83968987         0.000           0.83681252
   43         0.000           0.94095304         0.000           0.94052054
   44         0.000           0.96247538         0.000           0.96223944
   45         0.000           1.02383377         0.000           1.02412132
   46         0.000           1.13480226         0.000           1.13476064
   47         0.000           1.18264411         0.000           1.18296801
   48         0.000           1.19200910         0.000           1.19073602
   49         0.000           1.21194891         0.000           1.21202700
   50         0.000           1.26723942         0.000           1.26716294
   51         0.000           1.30794711         0.000           1.30821448
   52         0.000           1.41148396         0.000           1.41129832
   53         0.000           1.43606946         0.000           1.43597681
   54         0.000           1.45408059         0.000           1.45420330
   55         0.000           1.46289614         0.000           1.46295547
   56         0.000           1.56934993         0.000           1.57043619
   57         0.000           1.62068066         0.000           1.62052874
   58         0.000           1.62342232         0.000           1.62346733
   59         0.000           1.67305170         0.000           1.67413732
   60         0.000           1.70907807         0.000           1.70896626
   61         0.000           1.72569309         0.000           1.72570241
   62         0.000           1.74217243         0.000           1.74214861
   63         0.000           1.75801452         0.000           1.75818336
   64         0.000           1.76373144         0.000           1.76350448
   65         0.000           1.81704518         0.000           1.81688215
   66         0.000           1.92557574         0.000           1.92549011
   67         0.000           1.95236907         0.000           1.95249615
   68         0.000           1.99269838         0.000           1.99297795
   69         0.000           2.01331166         0.000           2.01340254
   70         0.000           2.01919647         0.000           2.01909847
   71         0.000           2.14522829         0.000           2.14592834
   72         0.000           2.19284345         0.000           2.19282129
   73         0.000           2.26298824         0.000           2.26305493
   74         0.000           2.27722528         0.000           2.27723061
   75         0.000           2.41479973         0.000           2.41483180
   76         0.000           2.43647264         0.000           2.43658401
   77         0.000           2.44641467         0.000           2.44674649
   78         0.000           2.47945170         0.000           2.47949297
   79         0.000           2.49237419         0.000           2.49242291
   80         0.000           2.51089409         0.000           2.51126649
   81         0.000           2.54748958         0.000           2.54765176
   82         0.000           2.78245863         0.000           2.78298253
   83         0.000           2.78630749         0.000           2.78773941
   84         0.000           3.13285119         0.000           3.13382165
   85         0.000           3.27489951         0.000           3.27503882
   86         0.000           3.43056945         0.000           3.43084361
   87         1.000         -19.66154919         1.000         -19.66671121
   88         1.000         -10.57987695         1.000         -10.57650768
   89         1.000         -10.57390209         1.000         -10.57648907
   90         1.000         -10.57387739         1.000         -10.57255959
   91         1.000          -1.17778087         1.000          -1.19746353
   92         1.000          -0.86701707         1.000          -0.86958965
   93         1.000          -0.80313919         1.000          -0.81224819
   94         1.000          -0.61645439         1.000          -0.61901295
   95         1.000          -0.55015175         1.000          -0.55970309
   96         1.000          -0.53658243         1.000          -0.54091077
   97         1.000          -0.51561900         1.000          -0.52596893
   98         1.000          -0.47035530         1.000          -0.47532388
   99         1.000          -0.46734322         1.000          -0.46888139
  100         1.000          -0.45521363         1.000          -0.45721207
  101         1.000          -0.43820453         1.000          -0.42635454
  102         1.000          -0.15436172         1.000          -0.36970409
  103         0.000           0.09765647         0.000           0.06362454
  104         0.000           0.14863546         0.000           0.09151837
  105         0.000           0.14930778         0.000           0.14636055
  106         0.000           0.16640853         0.000           0.14740240
  107         0.000           0.18587023         0.000           0.16142827
  108         0.000           0.19834285         0.000           0.18203476
  109         0.000           0.22836086         0.000           0.19378332
  110         0.000           0.30914792         0.000           0.23561496
  111         0.000           0.33186338         0.000           0.31437880
  112         0.000           0.43971942         0.000           0.33083024
  113         0.000           0.46302312         0.000           0.43967990
  114         0.000           0.49680694         0.000           0.46581690
  115         0.000           0.53246681         0.000           0.51897781
  116         0.000           0.55064872         0.000           0.53476022
  117         0.000           0.61245051         0.000           0.53548414
  118         0.000           0.65031573         0.000           0.63081183
  119         0.000           0.65643669         0.000           0.64673798
  120         0.000           0.67452972         0.000           0.66304271
  121         0.000           0.67749394         0.000           0.66451565
  122         0.000           0.69757702         0.000           0.67761495
  123         0.000           0.70896491         0.000           0.69020622
  124         0.000           0.72678008         0.000           0.69899396
  125         0.000           0.73960307         0.000           0.72717091
  126         0.000           0.77731714         0.000           0.75146683
  127         0.000           0.81303256         0.000           0.77235126
  128         0.000           0.90780451         0.000           0.82238680
  129         0.000           0.95368694         0.000           0.91476749
  130         0.000           0.98478888         0.000           0.95999972
  131         0.000           1.11348753         0.000           0.99925779
  132         0.000           1.13121030         0.000           1.11602807
  133         0.000           1.14924142         0.000           1.12492328
  134         0.000           1.21232266         0.000           1.13478000
  135         0.000           1.31708768         0.000           1.20947805
  136         0.000           1.37790425         0.000           1.31434442
  137         0.000           1.44698697         0.000           1.39071501
  138         0.000           1.45000399         0.000           1.44790842
  139         0.000           1.46794442         0.000           1.44882562
  140         0.000           1.47612902         0.000           1.46221994
  141         0.000           1.55784927         0.000           1.49244247
  142         0.000           1.62752792         0.000           1.56257850
  143         0.000           1.62798152         0.000           1.62067167
  144         0.000           1.67148097         0.000           1.63101090
  145         0.000           1.69910803         0.000           1.66996189
  146         0.000           1.70469045         0.000           1.69880526
  147         0.000           1.72863617         0.000           1.70542963
  148         0.000           1.75024207         0.000           1.73373459
  149         0.000           1.77356313         0.000           1.75608365
  150         0.000           1.77432738         0.000           1.77286127
  151         0.000           1.93885810         0.000           1.78114201
  152         0.000           1.97344130         0.000           1.93525081
  153         0.000           1.97841064         0.000           1.96980249
  154         0.000           2.00335315         0.000           1.97439157
  155         0.000           2.01840543         0.000           2.00345920
  156         0.000           2.17236652         0.000           2.01522363
  157         0.000           2.21812454         0.000           2.17015184
  158         0.000           2.24311194         0.000           2.21269521
  159         0.000           2.26723132         0.000           2.23989539
  160         0.000           2.38375428         0.000           2.26049893
  161         0.000           2.42603847         0.000           2.38177409
  162         0.000           2.44189393         0.000           2.42264385
  163         0.000           2.44579671         0.000           2.43955789
  164         0.000           2.48917733         0.000           2.44326572
  165         0.000           2.49547590         0.000           2.48288268
  166         0.000           2.69201884         0.000           2.48994888
  167         0.000           2.79058826         0.000           2.68317249
  168         0.000           2.82068884         0.000           2.76906475
  169         0.000           3.15441848         0.000           2.81728049
  170         0.000           3.36284222         0.000           3.15920218
  171         0.000           3.49075437         0.000           3.33981482
  172         0.000          -0.08680073         0.000           3.53460570

Write wave function information to "a2.mwfn".

Spin
====
Expected   <S^2>: 0.00000; S = 0.00000
Calculated <S^2>: 1.01050; S = 0.62272

Mulliken Populations
====================
     #  Symbol          Charge            Spin
----------------------------------------------
     1       C     -0.02447639     -0.01488282
     2       O     -0.27619920      0.01074132
     3       C     -0.04108793      0.00066889
     4       H      0.08163038     -0.00003745
     5       H      0.05279263     -0.00012767
     6       H      0.05703300      0.00156374
     7       C     -0.04110904      0.00066943
     8       H      0.08161895     -0.00003556
     9       H      0.05698785      0.00157203
    10       H      0.05280974     -0.00013192
    11       C     -0.26319330      0.40008006
    12       O     -0.11637457     -0.23381005
    13       C     -0.00381065     -0.11531282
    14       H      0.06999503      0.01266264
    15       H      0.06128956      0.00080578
    16       H      0.06228636      0.01869800
    17       C     -0.00364605     -0.11527826
    18       H      0.06121232      0.00081664
    19       H      0.07000411      0.01258336
    20       H      0.06223719      0.01875465
----------------------------------------------
   Sum             -0.00000000      0.00000000
----------------------------------------------

Electric Multipole Moments
==========================
     #                Total           Electronic              Nuclear Unit
------------------------------------------------------------------------------------
Charge:
     0               0.0000             -64.0000              64.0000 |e|
Dipole moment:
     X              -1.0992              -1.0992              -0.0000 Debye
     Y               0.0022               0.0022              -0.0000 Debye
     Z              -0.6249              -0.6249              -0.0000 Debye
 Total               1.2644                                           Debye
Quadrupole moment:
    XX             -51.0170            -882.0178             831.0008 Debye*Angstrom
    XY              -0.0046              -0.0046              -0.0000 Debye*Angstrom
    XZ              -9.5350              -9.5351               0.0000 Debye*Angstrom
    YY             -45.6375            -392.1262             346.4887 Debye*Angstrom
    YZ              -0.0051              -0.0051               0.0000 Debye*Angstrom
    ZZ             -55.0194            -301.2672             246.2478 Debye*Angstrom
------------------------------------------------------------------------------------

TSO Transition
==============
Reference wave function read from: a2-A.B.mwfn
Reference energy:         -386.12242800 Hartree
Current energy:           -385.96335089 Hartree
E(Current)-E(Ref):           4.32870859 eV
Transition dipole moment (Debye):   0.00009  -0.03414  -0.00005
Oscillator strength:                0.00002
Higher order corrections:
Transition quadrupole moment (Debye*Angstrom):
 Qxx:   0.00020; Qyy:   0.00219; Qzz:   0.00004
 Qxy:   0.98209; Qxz:  -0.00033; Qyz:   0.04176
Quadrupole correction to oscillator strength: 1.90821E-08
Transition angular momentum (au):   0.00000   0.00000   0.00000
Magnetic dipole correction to oscillator strength: 0.00000E+00

 ---- Self Consistent Field Energy Done ------------------

E[A.Bx] =   -385.96335089 Hartree
Wave function saved to "a2-A.Bx.mwfn".

Calculate ground state [AB].

-------------------------------------------------------------------
Source: Input file
-------------------------------------------------------------------
    # Symbol Charge      X/Angstrom      Y/Angstrom      Z/Angstrom
-------------------------------------------------------------------
    1      C      6      1.40501800      0.00020500      0.16613500
    2      O      8      1.96732200      0.00002100      1.32250100
    3      C      6      1.50655000     -1.29318400     -0.61925100
    4      H      1      2.50836500     -1.41216900     -1.04690200
    5      H      1      1.29901100     -2.14677000      0.02291600
    6      H      1      0.76955900     -1.24977400     -1.42041200
    7      C      6      1.50473300      1.29462300     -0.61784400
    8      H      1      2.50613100      1.41506600     -1.04604700
    9      H      1      0.76730100      1.25123500     -1.41860400
   10      H      1      1.29676400      2.14733100      0.02537900
   11      C      6     -1.57069600     -0.00057700     -0.15915200
   12      O      8     -1.45955200     -0.00147400     -1.36266600
   13      C      6     -1.67202400      1.28071400      0.63059600
   14      H      1     -0.94198800      1.27894000      1.44059400
   15      H      1     -1.51130700      2.13358300     -0.02305300
   16      H      1     -2.66412500      1.34977500      1.08181900
   17      C      6     -1.67029600     -1.28074500      0.63266100
   18      H      1     -1.50557100     -2.13424000     -0.01918900
   19      H      1     -0.94255800     -1.27573200      1.44471600
   20      H      1     -2.66346000     -1.35183900      1.08123100
-------------------------------------------------------------------

Build basis set for the molecule ... done (0.005 seconds)
 # of contracted Gaussian shells:              84
 # of contracted spherical Gaussian functions: 172
 # of contracted Cartesian Gaussian functions: 180
 # of primitive Gaussian shells:               200
 # of primitive spherical Gaussian functions:  336
 # of primitive Cartesian Gaussian functions:  344
 # of general contracted blocks:               76
 Highest angular momentum:                     2
 Highest contraction Degree:                   9
 Highest general contracted block size:        2
 Largest (tightest) exponent:                  11720.00000000
 Smallest (most diffuse) exponent:             0.12200000
 Type of Gaussian basis set to be used:        Spherical (5d/7f/9g/11h ...)
  thus # of basis functions:                   172
 General contraction blocks:
  # of Blocks:                                 76
  # of Unit blocks:                            68

No pseudopotential information.

No ghost atoms are set.

Calculate GTO pair data ... done (0.003 seconds)
Calculate multipole and differential matrices ... done (0.004 seconds)
Diagonalize the overlap matrix ... done (0.008 seconds)
 Minimum eigenvalue of the overlap matrix: 2.93292215E-03
 Linear dependence threshold:              1.00000000E-08
Calculate electron-nuclear attraction energy matrix ... done (0.003 seconds)
No pseudopotential matrix needs to be calculated.
Calculate core matrix ... done
Calculate Schwarz estimates ... done (0.005 seconds)
Build DFT grids:
 Generate SG3 points and prune ... done (1.571 seconds)
 # of grid points: 165028

No polarized continuum model is applied.

 ---- Self Consistent Field Energy Begun -----------------
 =========================================================

A Kohn-Sham SCF calculation is required.
 Exchange-correlation functional: M062X
  which is a hybrid meta-generalized gradient approximation (meta-GGA) functional.
 Exact Hartree exchange coefficient: 0.54000000
 References:
  [1] Y. Zhao and D. G. Truhlar.,  Theor. Chem. Acc. 120, 215 (2008)

SCF Structure:
 # of electrons:       64
 # of alpha electrons: 32
 # of beta electrons:  32
 2S+1:                 1
 Spin alignment:       Unrestricted
 Temperature:          0.00000000 Kelvin
 # of basis functions: 172

SCF convergence conditions:
 Max # of iterations:           128
 Energy convergence threshold:  1.0E-06
 Density convergence threshold: 1.0E-06
 DIIS convergence acceleration: Yes
 Density damping:               Yes
 Damping factor:                3.000E-01
 Schwarz tolerance:             1.000E-10

Fock matrix formation method: Direct (2e integrals computed on-the-fly)

Initial guess: Superposition of atomic densities ...
 Guess energy: -379.19291038 Hartree
 done (11.061 seconds)

---------------------------------------------------------------------------------------------
  #it           SCF energy            2e energy    |deltaE|    |deltaP| Orbital  Time/second
---------------------------------------------------------------------------------------------
    1        -377.26365702         736.01195995   1.929E+00   0.000E+00   guess        5.493
    2        -364.22004066         479.10616371   1.304E+01   4.976E+00    diag        6.136
    3        -348.39670733         610.84894408   1.582E+01   2.273E+00    diis        6.005
    4        -382.57643422         563.30095567   3.418E+01   3.063E+00    diis        6.021
    5        -372.90505808         540.39638568   9.671E+00   7.550E-01    diis        5.997
    6        -385.56082702         541.78688205   1.266E+01   9.947E-01    diis        6.063
    7        -385.72383160         542.43530095   1.630E-01   1.091E-03    diis        6.280
    8        -386.11555888         543.38851353   3.917E-01   5.004E-04    diis        6.150
    9        -386.11708489         542.50868590   1.526E-03   2.373E-04    diis        6.094
   10        -386.12638458         542.97898075   9.300E-03   4.447E-05    diis        6.124
   11        -386.12725121         542.81808132   8.666E-04   9.805E-05    diis        5.930
   12        -386.12736615         542.77598113   1.149E-04   1.698E-05    diis        5.949
   13        -386.12737427         542.79278600   8.121E-06   7.351E-06    diis        5.865
   14        -386.12737712         542.79207085   2.847E-06   1.419E-06    diis        5.954
   15        -386.12737845         542.79104147   1.327E-06   3.274E-07    diis        5.877
   16        -386.12737901         542.79133881   5.684E-07   3.932E-08    diis        5.904
---------------------------------------------------------------------------------------------
 Great (^ _ ^) SCF has converged in 16 iterations. (95.894 seconds)
 Average memory used by each MPI process: 0 GB 0 MB 0 KB 0 B
 Average disk used by each MPI process:   0 GB 0 MB 0 KB 0 B
---------------------------------------------------------------------------------------------

SCF Energies
============
Kinetic energy:                             383.49650627 Hartree
Electron-nuclear attraction energy:       -1672.42878229 Hartree
Pseudopotential energy:                       0.00000000 Hartree
Exchange-correlation energy:                -26.04525740 Hartree
Electron Coulomb energy:                    570.73688377 Hartree
Electron exchange energy:                   -27.94554496 Hartree
Nuclear repulsion energy:                   386.05881561 Hartree
PCM solvation energy:                         0.00000000 Hartree
Grimme dispersion energy:                     0.00000000 Hartree
----------------------------------------------------------------
SCF energy (E):                            -386.12737901 Hartree
Virial quotien (V/T):                        -2.00686023

Molecular Orbitals
==================
k = Gamma
Alpha HOMO-LUMO (32-33) gap: 8.025 eV
Beta HOMO-LUMO (32-33) gap:  8.025 eV
              Alpha                Alpha          Beta                 Beta
    #   Occupancies     Energies/Hartree   Occupancies     Energies/Hartree
    1         1.000         -19.63584716         1.000         -19.63585430
    2         1.000         -19.62660410         1.000         -19.62658899
    3         1.000         -10.64655132         1.000         -10.64654887
    4         1.000         -10.64263897         1.000         -10.64264584
    5         1.000         -10.55625381         1.000         -10.55625413
    6         1.000         -10.55622237         1.000         -10.55622268
    7         1.000         -10.55110441         1.000         -10.55110335
    8         1.000         -10.55107518         1.000         -10.55107407
    9         1.000          -1.17612956         1.000          -1.17614440
   10         1.000          -1.12522246         1.000          -1.12518605
   11         1.000          -0.87423938         1.000          -0.87423854
   12         1.000          -0.85905142         1.000          -0.85905188
   13         1.000          -0.80949982         1.000          -0.80949932
   14         1.000          -0.79578250         1.000          -0.79578442
   15         1.000          -0.62023050         1.000          -0.62023213
   16         1.000          -0.61003402         1.000          -0.61003815
   17         1.000          -0.55208835         1.000          -0.55209088
   18         1.000          -0.54157591         1.000          -0.54157566
   19         1.000          -0.53459526         1.000          -0.53459993
   20         1.000          -0.51960731         1.000          -0.51960163
   21         1.000          -0.51500888         1.000          -0.51501329
   22         1.000          -0.50956297         1.000          -0.50956668
   23         1.000          -0.47472164         1.000          -0.47472169
   24         1.000          -0.46843348         1.000          -0.46843610
   25         1.000          -0.45953547         1.000          -0.45953896
   26         1.000          -0.44774462         1.000          -0.44774523
   27         1.000          -0.44362237         1.000          -0.44361588
   28         1.000          -0.43647273         1.000          -0.43647315
   29         1.000          -0.42049525         1.000          -0.42051665
   30         1.000          -0.38817173         1.000          -0.38809139
   31         1.000          -0.32526006         1.000          -0.32527092
   32         1.000          -0.31342430         1.000          -0.31339736
   33         0.000          -0.01850256         0.000          -0.01849840
   34         0.000           0.03609194         0.000           0.03609361
   35         0.000           0.08658240         0.000           0.08657903
   36         0.000           0.12589743         0.000           0.12590057
   37         0.000           0.12979714         0.000           0.12979674
   38         0.000           0.15020899         0.000           0.15020762
   39         0.000           0.15489926         0.000           0.15490018
   40         0.000           0.17037210         0.000           0.17036963
   41         0.000           0.17287648         0.000           0.17287793
   42         0.000           0.17705849         0.000           0.17705851
   43         0.000           0.18123581         0.000           0.18123658
   44         0.000           0.18180940         0.000           0.18180962
   45         0.000           0.21716688         0.000           0.21716750
   46         0.000           0.22561202         0.000           0.22561616
   47         0.000           0.23280315         0.000           0.23280360
   48         0.000           0.24417361         0.000           0.24416802
   49         0.000           0.30511109         0.000           0.30510538
   50         0.000           0.30922808         0.000           0.30921444
   51         0.000           0.31801590         0.000           0.31801837
   52         0.000           0.35791756         0.000           0.35791443
   53         0.000           0.40348533         0.000           0.40348116
   54         0.000           0.44465440         0.000           0.44465191
   55         0.000           0.45049961         0.000           0.45049319
   56         0.000           0.45676605         0.000           0.45676021
   57         0.000           0.51076328         0.000           0.51076313
   58         0.000           0.52546292         0.000           0.52546254
   59         0.000           0.53784326         0.000           0.53783915
   60         0.000           0.55081211         0.000           0.55081048
   61         0.000           0.59853409         0.000           0.59853230
   62         0.000           0.61636167         0.000           0.61635905
   63         0.000           0.62506495         0.000           0.62505625
   64         0.000           0.62546121         0.000           0.62545968
   65         0.000           0.64782578         0.000           0.64781971
   66         0.000           0.65111807         0.000           0.65110888
   67         0.000           0.66585001         0.000           0.66584585
   68         0.000           0.66809230         0.000           0.66808989
   69         0.000           0.67819804         0.000           0.67819766
   70         0.000           0.67979604         0.000           0.67979489
   71         0.000           0.68896077         0.000           0.68895651
   72         0.000           0.70268028         0.000           0.70267610
   73         0.000           0.72349597         0.000           0.72349553
   74         0.000           0.72679472         0.000           0.72679476
   75         0.000           0.73251193         0.000           0.73251170
   76         0.000           0.73535641         0.000           0.73535366
   77         0.000           0.75052459         0.000           0.75052444
   78         0.000           0.75416701         0.000           0.75416153
   79         0.000           0.78406207         0.000           0.78406270
   80         0.000           0.79576736         0.000           0.79576754
   81         0.000           0.80789152         0.000           0.80788797
   82         0.000           0.82921356         0.000           0.82921308
   83         0.000           0.86913523         0.000           0.86913645
   84         0.000           0.91986256         0.000           0.91986053
   85         0.000           0.93342797         0.000           0.93342840
   86         0.000           0.95887356         0.000           0.95887700
   87         0.000           0.96902110         0.000           0.96901449
   88         0.000           0.99747023         0.000           0.99746086
   89         0.000           1.03155766         0.000           1.03156250
   90         0.000           1.08814457         0.000           1.08815008
   91         0.000           1.11386811         0.000           1.11386664
   92         0.000           1.16423288         0.000           1.16423487
   93         0.000           1.17769545         0.000           1.17769512
   94         0.000           1.17790478         0.000           1.17789196
   95         0.000           1.18693630         0.000           1.18694220
   96         0.000           1.19133716         0.000           1.19136428
   97         0.000           1.25544461         0.000           1.25543187
   98         0.000           1.25985487         0.000           1.25985308
   99         0.000           1.29710249         0.000           1.29710196
  100         0.000           1.33238608         0.000           1.33238777
  101         0.000           1.36124541         0.000           1.36124446
  102         0.000           1.39229668         0.000           1.39230187
  103         0.000           1.42212964         0.000           1.42212751
  104         0.000           1.42398558         0.000           1.42397143
  105         0.000           1.42764008         0.000           1.42763617
  106         0.000           1.46868642         0.000           1.46868590
  107         0.000           1.47194808         0.000           1.47194689
  108         0.000           1.47624235         0.000           1.47624208
  109         0.000           1.49237251         0.000           1.49237330
  110         0.000           1.52457965         0.000           1.52457972
  111         0.000           1.57993476         0.000           1.57993476
  112         0.000           1.61097257         0.000           1.61096539
  113         0.000           1.62307763         0.000           1.62307844
  114         0.000           1.63971171         0.000           1.63970420
  115         0.000           1.64157387         0.000           1.64157279
  116         0.000           1.65125883         0.000           1.65125869
  117         0.000           1.68864386         0.000           1.68864290
  118         0.000           1.70901340         0.000           1.70901272
  119         0.000           1.71740539         0.000           1.71740597
  120         0.000           1.72927671         0.000           1.72927374
  121         0.000           1.73261489         0.000           1.73261284
  122         0.000           1.74483554         0.000           1.74483358
  123         0.000           1.76345553         0.000           1.76345085
  124         0.000           1.76641857         0.000           1.76641342
  125         0.000           1.77748167         0.000           1.77746802
  126         0.000           1.77929433         0.000           1.77929556
  127         0.000           1.78735313         0.000           1.78735698
  128         0.000           1.81677592         0.000           1.81677034
  129         0.000           1.83498867         0.000           1.83498891
  130         0.000           1.91936274         0.000           1.91935896
  131         0.000           1.92442434         0.000           1.92442155
  132         0.000           1.93775921         0.000           1.93775960
  133         0.000           1.97082061         0.000           1.97081807
  134         0.000           1.99051453         0.000           1.99051537
  135         0.000           2.01095282         0.000           2.01094972
  136         0.000           2.01726174         0.000           2.01726131
  137         0.000           2.03206053         0.000           2.03206041
  138         0.000           2.04170377         0.000           2.04170218
  139         0.000           2.04618249         0.000           2.04617663
  140         0.000           2.06175659         0.000           2.06175550
  141         0.000           2.17474133         0.000           2.17474174
  142         0.000           2.19545405         0.000           2.19548127
  143         0.000           2.19757141         0.000           2.19757063
  144         0.000           2.23671655         0.000           2.23671710
  145         0.000           2.24022175         0.000           2.24022071
  146         0.000           2.27524831         0.000           2.27524059
  147         0.000           2.28748301         0.000           2.28747965
  148         0.000           2.31338502         0.000           2.31338298
  149         0.000           2.40149735         0.000           2.40149980
  150         0.000           2.43425534         0.000           2.43425327
  151         0.000           2.44789913         0.000           2.44789662
  152         0.000           2.45220952         0.000           2.45220640
  153         0.000           2.45671777         0.000           2.45671776
  154         0.000           2.45984987         0.000           2.45985030
  155         0.000           2.46605760         0.000           2.46605624
  156         0.000           2.49691810         0.000           2.49691908
  157         0.000           2.50199920         0.000           2.50199657
  158         0.000           2.50627062         0.000           2.50627040
  159         0.000           2.52052065         0.000           2.52052087
  160         0.000           2.54222762         0.000           2.54222898
  161         0.000           2.56148957         0.000           2.56149312
  162         0.000           2.70106373         0.000           2.70106175
  163         0.000           2.78239408         0.000           2.78241571
  164         0.000           2.78324563         0.000           2.78330551
  165         0.000           2.80810745         0.000           2.80808921
  166         0.000           2.83880447         0.000           2.83880104
  167         0.000           3.13677318         0.000           3.13681328
  168         0.000           3.16944399         0.000           3.16942885
  169         0.000           3.27500230         0.000           3.27500778
  170         0.000           3.38255844         0.000           3.38255584
  171         0.000           3.43643053         0.000           3.43644302
  172         0.000           3.52402727         0.000           3.52402364

Write wave function information to "a2.mwfn".

Spin
====
Expected   <S^2>: 0.00000; S = 0.00000
Calculated <S^2>: 0.00000; S = 0.00000

Mulliken Populations
====================
     #  Symbol          Charge            Spin
----------------------------------------------
     1       C     -0.06428783     -0.00038828
     2       O     -0.27445076      0.00035857
     3       C     -0.03220771      0.00004840
     4       H      0.08147453     -0.00001835
     5       H      0.05480558     -0.00000495
     6       H      0.05353745     -0.00000660
     7       C     -0.03222704      0.00004373
     8       H      0.08147871     -0.00001861
     9       H      0.05352021     -0.00000556
    10       H      0.05479346     -0.00000442
    11       C     -0.06480891      0.00012876
    12       O     -0.21406368     -0.00011612
    13       C     -0.04657099     -0.00001593
    14       H      0.07168753      0.00000418
    15       H      0.05664916      0.00000046
    16       H      0.06942654      0.00000292
    17       C     -0.04637425     -0.00001555
    18       H      0.05659539      0.00000044
    19       H      0.07156843      0.00000302
    20       H      0.06945418      0.00000389
----------------------------------------------
   Sum              0.00000000      0.00000000
----------------------------------------------

Electric Multipole Moments
==========================
     #                Total           Electronic              Nuclear Unit
------------------------------------------------------------------------------------
Charge:
     0               0.0000             -64.0000              64.0000 |e|
Dipole moment:
     X              -1.2456              -1.2455              -0.0000 Debye
     Y               0.0023               0.0023              -0.0000 Debye
     Z              -0.0206              -0.0206              -0.0000 Debye
 Total               1.2457                                           Debye
Quadrupole moment:
    XX             -48.8508            -879.8516             831.0008 Debye*Angstrom
    XY              -0.0008              -0.0008              -0.0000 Debye*Angstrom
    XZ             -10.4389             -10.4389               0.0000 Debye*Angstrom
    YY             -46.9143            -393.4030             346.4887 Debye*Angstrom
    YZ              -0.0045              -0.0045               0.0000 Debye*Angstrom
    ZZ             -55.9093            -302.1572             246.2478 Debye*Angstrom
------------------------------------------------------------------------------------

 ---- Self Consistent Field Energy Done ------------------

E[AB] =   -386.12737901 Hartree
Wave function saved to "a2-AB.mwfn".

Calculate eXcited state [ABx].

-------------------------------------------------------------------
Source: Input file
-------------------------------------------------------------------
    # Symbol Charge      X/Angstrom      Y/Angstrom      Z/Angstrom
-------------------------------------------------------------------
    1      C      6      1.40501800      0.00020500      0.16613500
    2      O      8      1.96732200      0.00002100      1.32250100
    3      C      6      1.50655000     -1.29318400     -0.61925100
    4      H      1      2.50836500     -1.41216900     -1.04690200
    5      H      1      1.29901100     -2.14677000      0.02291600
    6      H      1      0.76955900     -1.24977400     -1.42041200
    7      C      6      1.50473300      1.29462300     -0.61784400
    8      H      1      2.50613100      1.41506600     -1.04604700
    9      H      1      0.76730100      1.25123500     -1.41860400
   10      H      1      1.29676400      2.14733100      0.02537900
   11      C      6     -1.57069600     -0.00057700     -0.15915200
   12      O      8     -1.45955200     -0.00147400     -1.36266600
   13      C      6     -1.67202400      1.28071400      0.63059600
   14      H      1     -0.94198800      1.27894000      1.44059400
   15      H      1     -1.51130700      2.13358300     -0.02305300
   16      H      1     -2.66412500      1.34977500      1.08181900
   17      C      6     -1.67029600     -1.28074500      0.63266100
   18      H      1     -1.50557100     -2.13424000     -0.01918900
   19      H      1     -0.94255800     -1.27573200      1.44471600
   20      H      1     -2.66346000     -1.35183900      1.08123100
-------------------------------------------------------------------

Build basis set for the molecule ... done (0.004 seconds)
 # of contracted Gaussian shells:              84
 # of contracted spherical Gaussian functions: 172
 # of contracted Cartesian Gaussian functions: 180
 # of primitive Gaussian shells:               200
 # of primitive spherical Gaussian functions:  336
 # of primitive Cartesian Gaussian functions:  344
 # of general contracted blocks:               76
 Highest angular momentum:                     2
 Highest contraction Degree:                   9
 Highest general contracted block size:        2
 Largest (tightest) exponent:                  11720.00000000
 Smallest (most diffuse) exponent:             0.12200000
 Type of Gaussian basis set to be used:        Spherical (5d/7f/9g/11h ...)
  thus # of basis functions:                   172
 General contraction blocks:
  # of Blocks:                                 76
  # of Unit blocks:                            68

No pseudopotential information.

No ghost atoms are set.

Calculate GTO pair data ... done (0.002 seconds)
Calculate multipole and differential matrices ... done (0.004 seconds)
Diagonalize the overlap matrix ... done (0.008 seconds)
 Minimum eigenvalue of the overlap matrix: 2.93292215E-03
 Linear dependence threshold:              1.00000000E-08
Calculate electron-nuclear attraction energy matrix ... done (0.003 seconds)
No pseudopotential matrix needs to be calculated.
Calculate core matrix ... done
Calculate Schwarz estimates ... done (0.005 seconds)
Build DFT grids:
 Generate SG3 points and prune ... done (1.531 seconds)
 # of grid points: 165028

No polarized continuum model is applied.

 ---- Self Consistent Field Energy Begun -----------------
 =========================================================

A Kohn-Sham SCF calculation is required.
 Exchange-correlation functional: M062X
  which is a hybrid meta-generalized gradient approximation (meta-GGA) functional.
 Exact Hartree exchange coefficient: 0.54000000
 References:
  [1] Y. Zhao and D. G. Truhlar.,  Theor. Chem. Acc. 120, 215 (2008)

SCF Structure:
 # of electrons:       64
 # of alpha electrons: 32
 # of beta electrons:  32
 2S+1:                 1
 Spin alignment:       Unrestricted
 Temperature:          0.00000000 Kelvin
 # of basis functions: 172

SCF convergence conditions:
 Max # of iterations:           128
 Energy convergence threshold:  1.0E-06
 Density convergence threshold: 1.0E-06
 DIIS convergence acceleration: Yes
 Density damping:               Yes
 Damping factor:                3.000E-01
 Schwarz tolerance:             1.000E-10

TSO-SCF configuration:
 Subspace partition is based on orbital decomposition from file: a2-AB.mwfn
 # of subspaces: 2
 Subspace 1: 
  Alpha orbital indices: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 
  Beta orbital indices: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 
  # electrons:       64
  # alpha electrons: 32
  # beta electrons:  32
  # basis functions: 171
 Subspace 2: 
  Alpha orbital indices: 32 
  Beta orbital indices: 172 
  # electrons:       0
  # alpha electrons: 0
  # beta electrons:  0
  # basis functions: 1

Fock matrix formation method: Direct (2e integrals computed on-the-fly)

Initial guess: Read from a2-AB.mwfn ...
 Guess energy: -386.12737900 Hartree
 done (0.039 seconds)

---------------------------------------------------------------------------------------------
 Under targeted state orbitals (TSO) constraint
---------------------------------------------------------------------------------------------
  #it           SCF energy            2e energy    |deltaE|    |deltaP| Orbital  Time/second
---------------------------------------------------------------------------------------------
    1        -385.95900814         542.33758486   1.684E-01   1.010E+00   guess        5.844
    2        -385.97084255         542.86762294   1.183E-02   2.303E-02    diis        5.875
    3        -386.01105407         542.85620841   4.021E-02   2.306E-02    diis        6.049
    4        -386.01285382         542.67233177   1.800E-03   1.199E-05    diis        5.987
    5        -386.01334876         542.79483925   4.949E-04   1.299E-05    diis        6.010
    6        -386.01348405         542.78013541   1.353E-04   9.215E-06    diis        5.833
    7        -386.01349138         542.77611395   7.330E-06   2.233E-06    diis        6.008
    8        -386.01349371         542.77794752   2.329E-06   7.718E-07    diis        5.957
    9        -386.01349416         542.77995823   4.502E-07   1.219E-07    diis        5.734
---------------------------------------------------------------------------------------------
 Great (^ _ ^) SCF has converged in 9 iterations. (53.343 seconds)
 Average memory used by each MPI process: 0 GB 0 MB 0 KB 0 B
 Average disk used by each MPI process:   0 GB 0 MB 0 KB 0 B
---------------------------------------------------------------------------------------------

SCF Energies
============
Kinetic energy:                             383.67678067 Hartree
Electron-nuclear attraction energy:       -1672.49255076 Hartree
Pseudopotential energy:                       0.00000000 Hartree
Exchange-correlation energy:                -26.03649791 Hartree
Electron Coulomb energy:                    570.72981406 Hartree
Electron exchange energy:                   -27.94985583 Hartree
Nuclear repulsion energy:                   386.05881561 Hartree
PCM solvation energy:                         0.00000000 Hartree
Grimme dispersion energy:                     0.00000000 Hartree
----------------------------------------------------------------
SCF energy (E):                            -386.01349416 Hartree
Virial quotien (V/T):                        -2.00609032

Molecular Orbitals
==================
k = Gamma
Alpha HOMO-LUMO (32-33) gap: 5.948 eV
Beta HOMO-LUMO (32-33) gap:  9.219 eV
              Alpha                Alpha          Beta                 Beta
    #   Occupancies     Energies/Hartree   Occupancies     Energies/Hartree
    1         1.000         -19.65273370         1.000         -19.65972353
    2         1.000         -19.63494334         1.000         -19.63555537
    3         1.000         -10.64531508         1.000         -10.64532820
    4         1.000         -10.59112971         1.000         -10.58395074
    5         1.000         -10.56089395         1.000         -10.56260508
    6         1.000         -10.56087099         1.000         -10.56257093
    7         1.000         -10.55416500         1.000         -10.55420032
    8         1.000         -10.55413054         1.000         -10.55416494
    9         1.000          -1.17318110         1.000          -1.17486421
   10         1.000          -1.13001395         1.000          -1.15398036
   11         1.000          -0.87024537         1.000          -0.87094624
   12         1.000          -0.85381418         1.000          -0.85562831
   13         1.000          -0.80601950         1.000          -0.80743930
   14         1.000          -0.79154227         1.000          -0.79714062
   15         1.000          -0.61754469         1.000          -0.61787727
   16         1.000          -0.60877653         1.000          -0.60905182
   17         1.000          -0.55174438         1.000          -0.54391494
   18         1.000          -0.53695671         1.000          -0.54108395
   19         1.000          -0.53264400         1.000          -0.53307617
   20         1.000          -0.52325163         1.000          -0.53255575
   21         1.000          -0.51238957         1.000          -0.52437917
   22         1.000          -0.49502232         1.000          -0.50098626
   23         1.000          -0.47028499         1.000          -0.47231056
   24         1.000          -0.46619822         1.000          -0.46638938
   25         1.000          -0.45796619         1.000          -0.45690923
   26         1.000          -0.44656073         1.000          -0.45232012
   27         1.000          -0.44448134         1.000          -0.44712398
   28         1.000          -0.42798297         1.000          -0.44154160
   29         1.000          -0.42715045         1.000          -0.41892187
   30         1.000          -0.41085445         1.000          -0.39652532
   31         1.000          -0.30776120         1.000          -0.36409962
   32         1.000          -0.18628703         1.000          -0.32489143
   33         0.000           0.03228147         0.000           0.01391650
   34         0.000           0.08803871         0.000           0.05334239
   35         0.000           0.13018500         0.000           0.09194768
   36         0.000           0.13148912         0.000           0.12511748
   37         0.000           0.15250051         0.000           0.12998520
   38         0.000           0.15616417         0.000           0.15389433
   39         0.000           0.17108899         0.000           0.15596508
   40         0.000           0.17479120         0.000           0.17102273
   41         0.000           0.18021384         0.000           0.17293151
   42         0.000           0.18472219         0.000           0.17886510
   43         0.000           0.18512961         0.000           0.18084186
   44         0.000           0.21779194         0.000           0.18476254
   45         0.000           0.22874158         0.000           0.21720211
   46         0.000           0.23422743         0.000           0.22837609
   47         0.000           0.24678820         0.000           0.23097001
   48         0.000           0.30607608         0.000           0.25241229
   49         0.000           0.31459490         0.000           0.31268931
   50         0.000           0.32198029         0.000           0.31698770
   51         0.000           0.35753276         0.000           0.32277242
   52         0.000           0.40767506         0.000           0.36135354
   53         0.000           0.44723781         0.000           0.41155256
   54         0.000           0.45226534         0.000           0.44881661
   55         0.000           0.46180572         0.000           0.45529518
   56         0.000           0.51398003         0.000           0.47100559
   57         0.000           0.52882769         0.000           0.51797466
   58         0.000           0.54138743         0.000           0.52421182
   59         0.000           0.55449997         0.000           0.54259233
   60         0.000           0.60225186         0.000           0.54735493
   61         0.000           0.61930319         0.000           0.60157465
   62         0.000           0.62755584         0.000           0.62249475
   63         0.000           0.63171465         0.000           0.62888716
   64         0.000           0.65036849         0.000           0.63835400
   65         0.000           0.65417101         0.000           0.65294672
   66         0.000           0.66638210         0.000           0.65686074
   67         0.000           0.67094869         0.000           0.66993871
   68         0.000           0.68133921         0.000           0.67325196
   69         0.000           0.68248293         0.000           0.68006813
   70         0.000           0.69355844         0.000           0.68210851
   71         0.000           0.70431521         0.000           0.69918281
   72         0.000           0.72455626         0.000           0.70562430
   73         0.000           0.72649349         0.000           0.72156945
   74         0.000           0.73467091         0.000           0.72432923
   75         0.000           0.73759692         0.000           0.73539927
   76         0.000           0.75193473         0.000           0.73954489
   77         0.000           0.75562222         0.000           0.75286375
   78         0.000           0.78686760         0.000           0.76239767
   79         0.000           0.79649365         0.000           0.78346035
   80         0.000           0.81056816         0.000           0.79552521
   81         0.000           0.83038956         0.000           0.81111912
   82         0.000           0.87222833         0.000           0.83162074
   83         0.000           0.92117073         0.000           0.86944531
   84         0.000           0.92533908         0.000           0.92068061
   85         0.000           0.96222067         0.000           0.92647046
   86         0.000           0.97231769         0.000           0.96057449
   87         0.000           0.99598326         0.000           0.97438059
   88         0.000           1.02940796         0.000           1.00674133
   89         0.000           1.09363649         0.000           1.03546398
   90         0.000           1.11351860         0.000           1.09470814
   91         0.000           1.16561249         0.000           1.12077170
   92         0.000           1.17704022         0.000           1.13484954
   93         0.000           1.18089298         0.000           1.17557714
   94         0.000           1.18462461         0.000           1.18023629
   95         0.000           1.18628944         0.000           1.18491424
   96         0.000           1.25682893         0.000           1.19397213
   97         0.000           1.26272131         0.000           1.26245209
   98         0.000           1.29820989         0.000           1.26629589
   99         0.000           1.33587691         0.000           1.29766697
  100         0.000           1.36351119         0.000           1.33447910
  101         0.000           1.39570226         0.000           1.36653021
  102         0.000           1.42355274         0.000           1.39610344
  103         0.000           1.42611832         0.000           1.42345305
  104         0.000           1.42871967         0.000           1.43412039
  105         0.000           1.47008058         0.000           1.43446987
  106         0.000           1.47459087         0.000           1.47003094
  107         0.000           1.47793632         0.000           1.47448180
  108         0.000           1.49646863         0.000           1.48131830
  109         0.000           1.52648092         0.000           1.49705763
  110         0.000           1.58147304         0.000           1.52693521
  111         0.000           1.61498918         0.000           1.58342030
  112         0.000           1.62678871         0.000           1.62354937
  113         0.000           1.64442883         0.000           1.62661597
  114         0.000           1.64469079         0.000           1.64400552
  115         0.000           1.65289363         0.000           1.64692261
  116         0.000           1.69169859         0.000           1.65403049
  117         0.000           1.71060231         0.000           1.69187564
  118         0.000           1.72053694         0.000           1.70892213
  119         0.000           1.73073557         0.000           1.72085931
  120         0.000           1.73671889         0.000           1.73317256
  121         0.000           1.74820720         0.000           1.73987885
  122         0.000           1.76334080         0.000           1.75502507
  123         0.000           1.76594602         0.000           1.76677122
  124         0.000           1.77927189         0.000           1.76857479
  125         0.000           1.78189003         0.000           1.78172923
  126         0.000           1.78954655         0.000           1.78906107
  127         0.000           1.81503197         0.000           1.79325790
  128         0.000           1.83816672         0.000           1.82045462
  129         0.000           1.92238803         0.000           1.83806146
  130         0.000           1.92703181         0.000           1.92609876
  131         0.000           1.94080316         0.000           1.92892458
  132         0.000           1.97140837         0.000           1.94055719
  133         0.000           1.99337212         0.000           1.97259332
  134         0.000           2.01409278         0.000           1.99406337
  135         0.000           2.01971888         0.000           2.01446206
  136         0.000           2.03463713         0.000           2.02062925
  137         0.000           2.04461981         0.000           2.03432208
  138         0.000           2.04759137         0.000           2.04518844
  139         0.000           2.06393527         0.000           2.04924927
  140         0.000           2.17769106         0.000           2.06660172
  141         0.000           2.19955446         0.000           2.17752823
  142         0.000           2.20051771         0.000           2.18022821
  143         0.000           2.23953307         0.000           2.19753486
  144         0.000           2.24190528         0.000           2.23982142
  145         0.000           2.27695596         0.000           2.24153484
  146         0.000           2.29039187         0.000           2.27866292
  147         0.000           2.31508785         0.000           2.29211554
  148         0.000           2.40419898         0.000           2.31450493
  149         0.000           2.43663239         0.000           2.40366606
  150         0.000           2.45025435         0.000           2.43710492
  151         0.000           2.45250629         0.000           2.44829720
  152         0.000           2.45939577         0.000           2.45263247
  153         0.000           2.46263614         0.000           2.45898658
  154         0.000           2.46770029         0.000           2.46269566
  155         0.000           2.49679169         0.000           2.46660244
  156         0.000           2.50172606         0.000           2.49400998
  157         0.000           2.50780796         0.000           2.50108456
  158         0.000           2.52155179         0.000           2.50728727
  159         0.000           2.54310626         0.000           2.51936400
  160         0.000           2.56018502         0.000           2.54124064
  161         0.000           2.70420897         0.000           2.55873451
  162         0.000           2.76852178         0.000           2.70333260
  163         0.000           2.77360895         0.000           2.74509066
  164         0.000           2.80904833         0.000           2.74957210
  165         0.000           2.84125511         0.000           2.80920478
  166         0.000           3.13481765         0.000           2.84079162
  167         0.000           3.17121440         0.000           3.13623444
  168         0.000           3.25675232         0.000           3.17271320
  169         0.000           3.38359760         0.000           3.23191995
  170         0.000           3.42493713         0.000           3.38258821
  171         0.000           3.52549640         0.000           3.41614921
  172         0.000          -0.04918420         0.000           3.49030832

Write wave function information to "a2.mwfn".

Spin
====
Expected   <S^2>: 0.00000; S = 0.00000
Calculated <S^2>: 1.00919; S = 0.62214

Mulliken Populations
====================
     #  Symbol          Charge            Spin
----------------------------------------------
     1       C     -0.18093994      0.39255645
     2       O     -0.19133345     -0.26549309
     3       C     -0.01572980     -0.08325381
     4       H      0.05299049      0.02634323
     5       H      0.05636934      0.00332836
     6       H      0.07052772     -0.00466784
     7       C     -0.01574071     -0.08327581
     8       H      0.05301372      0.02633787
     9       H      0.07051741     -0.00466505
    10       H      0.05634386      0.00332820
    11       C     -0.03371870      0.00007204
    12       O     -0.21705831     -0.00740303
    13       C     -0.04363913     -0.00283217
    14       H      0.07289484     -0.00013035
    15       H      0.05350095     -0.00009911
    16       H      0.06459655      0.00145120
    17       C     -0.04338558     -0.00284000
    18       H      0.05344476     -0.00009894
    19       H      0.07276695     -0.00012804
    20       H      0.06457901      0.00146992
----------------------------------------------
   Sum              0.00000000     -0.00000000
----------------------------------------------

Electric Multipole Moments
==========================
     #                Total           Electronic              Nuclear Unit
------------------------------------------------------------------------------------
Charge:
     0               0.0000             -64.0000              64.0000 |e|
Dipole moment:
     X              -1.1347              -1.1346              -0.0000 Debye
     Y               0.0026               0.0026              -0.0000 Debye
     Z               0.4073               0.4073              -0.0000 Debye
 Total               1.2056                                           Debye
Quadrupole moment:
    XX             -49.8812            -880.8820             831.0008 Debye*Angstrom
    XY              -0.0031              -0.0031              -0.0000 Debye*Angstrom
    XZ              -8.4647              -8.4647               0.0000 Debye*Angstrom
    YY             -46.2169            -392.7056             346.4887 Debye*Angstrom
    YZ              -0.0033              -0.0033               0.0000 Debye*Angstrom
    ZZ             -54.9399            -301.1877             246.2478 Debye*Angstrom
------------------------------------------------------------------------------------

TSO Transition
==============
Reference wave function read from: a2-AB.mwfn
Reference energy:         -386.12737900 Hartree
Current energy:           -386.01349416 Hartree
E(Current)-E(Ref):           3.09896438 eV
Transition dipole moment (Debye):   0.00015  -0.25206  -0.00021
Oscillator strength:                0.00075
Higher order corrections:
Transition quadrupole moment (Debye*Angstrom):
 Qxx:   0.00116; Qyy:  -0.00177; Qzz:   0.00038
 Qxy:  -1.08872; Qxz:  -0.00075; Qyz:   0.41600
Quadrupole correction to oscillator strength: 9.84298E-09
Transition angular momentum (au):   0.00000   0.00000   0.00000
Magnetic dipole correction to oscillator strength: 0.00000E+00

 ---- Self Consistent Field Energy Done ------------------

E[ABx] =   -386.01349416 Hartree
Wave function saved to "a2-ABx.mwfn".

Calculate exciton: [Ax.B]+[A.Bx].

 ---- Non-Orthogonal State Interaction Begun ----
 ================================================

Read non-orthogonal determinants:
0 a2-Ax.B.mwfn
Spin flipped: a2-Ax.B.mwfn
1 a2-A.Bx.mwfn
Spin flipped: a2-A.Bx.mwfn

NOSI Structure:
 # of electrons:       64
 # of alpha electrons: 32
 # of beta electrons:  32
 Spin alignment:       Unrestricted
 # of basis functions: 172

 # of determinants:            4
 Offdiagonal correlation type: Overlap-weighted
 XC functional:                

Calculating Hamiltonian matrix elements:

Complete normalization of singlet determinants.
Complete normalization of triplet determinants.

Hamiltonian matrix element: 0, 0
 One electron energy:        -1288.87540333 Hartree
 Two electron energy:          519.01743596 Hartree
 Nuclear repulsion energy:     386.05881561 Hartree
 Matrix element:              -383.79915176 Hartree
Hamiltonian matrix element: 1, 0
 One electron energy:           -0.00000011 Hartree
 Two electron energy:            0.00912454 Hartree
 Nuclear repulsion energy:       0.00000003 Hartree
 Matrix element:                 0.00912446 Hartree
Hamiltonian matrix element: 1, 1
 One electron energy:        -1288.87540333 Hartree
 Two electron energy:          519.01743596 Hartree
 Nuclear repulsion energy:     386.05881561 Hartree
 Matrix element:              -383.79915176 Hartree
Hamiltonian matrix element: 2, 0
 One electron energy:           -0.90613140 Hartree
 Two electron energy:            0.36328713 Hartree
 Nuclear repulsion energy:       0.27200175 Hartree
 Matrix element:                -0.27084252 Hartree
Hamiltonian matrix element: 2, 1
 One electron energy:           -0.00000001 Hartree
 Two electron energy:           -0.00007451 Hartree
 Nuclear repulsion energy:       0.00000000 Hartree
 Matrix element:                -0.00007452 Hartree
Hamiltonian matrix element: 2, 2
 One electron energy:        -1288.77048769 Hartree
 Two electron energy:          518.97381405 Hartree
 Nuclear repulsion energy:     386.05881561 Hartree
 Matrix element:              -383.73785803 Hartree
Hamiltonian matrix element: 3, 0
 One electron energy:           -0.00000001 Hartree
 Two electron energy:           -0.00007451 Hartree
 Nuclear repulsion energy:       0.00000000 Hartree
 Matrix element:                -0.00007452 Hartree
Hamiltonian matrix element: 3, 1
 One electron energy:           -0.90613140 Hartree
 Two electron energy:            0.36328713 Hartree
 Nuclear repulsion energy:       0.27200175 Hartree
 Matrix element:                -0.27084252 Hartree
Hamiltonian matrix element: 3, 2
 One electron energy:           -0.00000009 Hartree
 Two electron energy:            0.01012758 Hartree
 Nuclear repulsion energy:       0.00000003 Hartree
 Matrix element:                 0.01012752 Hartree
Hamiltonian matrix element: 3, 3
 One electron energy:        -1288.77048769 Hartree
 Two electron energy:          518.97381405 Hartree
 Nuclear repulsion energy:     386.05881561 Hartree
 Matrix element:              -383.73785803 Hartree

---- NOSI Overlap Matrix ----
=============================
                  0              1              2              3 
   0     1.00000000     0.00000000     0.00070456     0.00000000 
   1     0.00000000     1.00000000     0.00000000     0.00070456 
   2     0.00070456     0.00000000     1.00000000     0.00000000 
   3     0.00000000     0.00070456     0.00000000     1.00000000 

---- NO Hamiltonian Matrix Functional ----
==========================================
                  0              1              2              3 
   0  -386.01250500     0.00912446    -0.27240624    -0.00007452 
   1     0.00912446  -386.01250500    -0.00007452    -0.27240624 
   2    -0.27240624    -0.00007452  -385.96335100     0.01012752 
   3    -0.00007452    -0.27240624     0.01012752  -385.96335100 


---- NOSI Coefficients Matrix (column vectors are eigenvectors) ----
====================================================================
                  0              1              2              3 
   0    -0.70708375     0.70706393     0.00572830     0.00780050 
   1     0.70708375     0.70706393    -0.00572830     0.00780050 
   2    -0.00523012     0.00730233    -0.70708761    -0.70706925 
   3     0.00523012     0.00730233     0.70708761    -0.70706925 


---- Singlet and Triplet Excitation Energies ----
=================================================
Eigenstate 0: -386.02163213 Hartree; Excitation energy: 0.00000000 eV
Eigenstate 1: -386.00338586 Hartree; Excitation energy: 0.49650663 eV
Eigenstate 2: -385.97347538 Hartree; Excitation energy: 1.31041253 eV
Eigenstate 3: -385.95321735 Hartree; Excitation energy: 1.86166182 eV

---- State Weights ----
=======================
                  0              1              2              3 
   0     0.49997004     0.49994304     0.00002996     0.00005696 
   1     0.49997004     0.49994304     0.00002996     0.00005696 
   2     0.00002996     0.00005696     0.49997004     0.49994304 
   3     0.00002996     0.00005696     0.49997004     0.49994304 

---- NOSI Results ----
======================
   State   NOSI Energies  Excited Energy       Osc. Str.        DX        DY        DZ
               (Hartree)            (eV)                    (a.u.)    (a.u.)    (a.u.)
       0   -386.02163213      0.00000000      0.00000000   0.39326  -0.00146  -0.23314
       1   -386.00338586      0.49648108      0.00000000  -0.00000   0.00000  -0.00000
       2   -385.97347538      1.31034511      0.00000035   0.00154   0.00000   0.00445
       3   -385.95321735      1.86156604      0.00000000  -0.00000  -0.00000  -0.00000

---- NOSI State Identification (Coefficients) ----
==================================================
State |0> = -0.707 |a2-Ax.B.mwfn> +0.707 |spin_flip_a2-Ax.B.mwfn> 
State |1> = +0.707 |a2-Ax.B.mwfn> +0.707 |spin_flip_a2-Ax.B.mwfn> 
State |2> = -0.707 |a2-A.Bx.mwfn> +0.707 |spin_flip_a2-A.Bx.mwfn> 
State |3> = -0.707 |a2-A.Bx.mwfn> -0.707 |spin_flip_a2-A.Bx.mwfn> 

---- NOSI State Identification (Weights) ----
=============================================
State |0> = 0.500 |a2-Ax.B.mwfn> 0.500 |spin_flip_a2-Ax.B.mwfn> 
State |1> = 0.500 |a2-Ax.B.mwfn> 0.500 |spin_flip_a2-Ax.B.mwfn> 
State |2> = 0.500 |a2-A.Bx.mwfn> 0.500 |spin_flip_a2-A.Bx.mwfn> 
State |3> = 0.500 |a2-A.Bx.mwfn> 0.500 |spin_flip_a2-A.Bx.mwfn> 

Spectrum data has been exported to "a2-spectrum.txt".

 ---- Non-Orthogonal State Interaction Done -----

E[exciton]: You will have to manually select from "NOSI Results" according to "NOSI State Identification (Coefficients)".

Calculate superexchange effect: [Ax.B]+[A.Bx]+[A+.B-]+[A-.B+].

 ---- Non-Orthogonal State Interaction Begun ----
 ================================================

Read non-orthogonal determinants:
0 a2-Ax.B.mwfn
Spin flipped: a2-Ax.B.mwfn
1 a2-A.Bx.mwfn
Spin flipped: a2-A.Bx.mwfn
2 a2-A+.B-.mwfn
Spin flipped: a2-A+.B-.mwfn
3 a2-A-.B+.mwfn
Spin flipped: a2-A-.B+.mwfn

NOSI Structure:
 # of electrons:       64
 # of alpha electrons: 32
 # of beta electrons:  32
 Spin alignment:       Unrestricted
 # of basis functions: 172

 # of determinants:            8
 Offdiagonal correlation type: Overlap-weighted
 XC functional:                

Calculating Hamiltonian matrix elements:

Complete normalization of singlet determinants.
Complete normalization of triplet determinants.

Hamiltonian matrix element: 0, 0
 One electron energy:        -1288.87540333 Hartree
 Two electron energy:          519.01743596 Hartree
 Nuclear repulsion energy:     386.05881561 Hartree
 Matrix element:              -383.79915176 Hartree
Hamiltonian matrix element: 1, 0
 One electron energy:           -0.00000011 Hartree
 Two electron energy:            0.00912454 Hartree
 Nuclear repulsion energy:       0.00000003 Hartree
 Matrix element:                 0.00912446 Hartree
Hamiltonian matrix element: 1, 1
 One electron energy:        -1288.87540333 Hartree
 Two electron energy:          519.01743596 Hartree
 Nuclear repulsion energy:     386.05881561 Hartree
 Matrix element:              -383.79915176 Hartree
Hamiltonian matrix element: 2, 0
 One electron energy:           -0.90613140 Hartree
 Two electron energy:            0.36328713 Hartree
 Nuclear repulsion energy:       0.27200175 Hartree
 Matrix element:                -0.27084252 Hartree
Hamiltonian matrix element: 2, 1
 One electron energy:           -0.00000001 Hartree
 Two electron energy:           -0.00007451 Hartree
 Nuclear repulsion energy:       0.00000000 Hartree
 Matrix element:                -0.00007452 Hartree
Hamiltonian matrix element: 2, 2
 One electron energy:        -1288.77048769 Hartree
 Two electron energy:          518.97381405 Hartree
 Nuclear repulsion energy:     386.05881561 Hartree
 Matrix element:              -383.73785803 Hartree
Hamiltonian matrix element: 3, 0
 One electron energy:           -0.00000001 Hartree
 Two electron energy:           -0.00007451 Hartree
 Nuclear repulsion energy:       0.00000000 Hartree
 Matrix element:                -0.00007452 Hartree
Hamiltonian matrix element: 3, 1
 One electron energy:           -0.90613140 Hartree
 Two electron energy:            0.36328713 Hartree
 Nuclear repulsion energy:       0.27200175 Hartree
 Matrix element:                -0.27084252 Hartree
Hamiltonian matrix element: 3, 2
 One electron energy:           -0.00000009 Hartree
 Two electron energy:            0.01012758 Hartree
 Nuclear repulsion energy:       0.00000003 Hartree
 Matrix element:                 0.01012752 Hartree
Hamiltonian matrix element: 3, 3
 One electron energy:        -1288.77048769 Hartree
 Two electron energy:          518.97381405 Hartree
 Nuclear repulsion energy:     386.05881561 Hartree
 Matrix element:              -383.73785803 Hartree
Hamiltonian matrix element: 4, 0
 One electron energy:           -0.00000006 Hartree
 Two electron energy:           -0.00030920 Hartree
 Nuclear repulsion energy:       0.00000002 Hartree
 Matrix element:                -0.00030924 Hartree
Hamiltonian matrix element: 4, 1
 One electron energy:          102.36092031 Hartree
 Two electron energy:          -41.15436134 Hartree
 Nuclear repulsion energy:     -30.68362919 Hartree
 Matrix element:                30.52292977 Hartree
Hamiltonian matrix element: 4, 2
 One electron energy:            0.00000016 Hartree
 Two electron energy:           -0.00004464 Hartree
 Nuclear repulsion energy:      -0.00000005 Hartree
 Matrix element:                -0.00004453 Hartree
Hamiltonian matrix element: 4, 3
 One electron energy:           12.03040903 Hartree
 Two electron energy:           -4.83055069 Hartree
 Nuclear repulsion energy:      -3.60970010 Hartree
 Matrix element:                 3.59015824 Hartree
Hamiltonian matrix element: 4, 4
 One electron energy:        -1288.36729914 Hartree
 Two electron energy:          518.67953638 Hartree
 Nuclear repulsion energy:     386.05881561 Hartree
 Matrix element:              -383.62894716 Hartree
Hamiltonian matrix element: 5, 0
 One electron energy:          102.36092031 Hartree
 Two electron energy:          -41.15436134 Hartree
 Nuclear repulsion energy:     -30.68362919 Hartree
 Matrix element:                30.52292977 Hartree
Hamiltonian matrix element: 5, 1
 One electron energy:           -0.00000006 Hartree
 Two electron energy:           -0.00030920 Hartree
 Nuclear repulsion energy:       0.00000002 Hartree
 Matrix element:                -0.00030924 Hartree
Hamiltonian matrix element: 5, 2
 One electron energy:           12.03040903 Hartree
 Two electron energy:           -4.83055069 Hartree
 Nuclear repulsion energy:      -3.60970010 Hartree
 Matrix element:                 3.59015824 Hartree
Hamiltonian matrix element: 5, 3
 One electron energy:            0.00000016 Hartree
 Two electron energy:           -0.00004464 Hartree
 Nuclear repulsion energy:      -0.00000005 Hartree
 Matrix element:                -0.00004453 Hartree
Hamiltonian matrix element: 5, 4
 One electron energy:           -0.00000002 Hartree
 Two electron energy:            0.00003590 Hartree
 Nuclear repulsion energy:       0.00000000 Hartree
 Matrix element:                 0.00003589 Hartree
Hamiltonian matrix element: 5, 5
 One electron energy:        -1288.36729914 Hartree
 Two electron energy:          518.67953638 Hartree
 Nuclear repulsion energy:     386.05881561 Hartree
 Matrix element:              -383.62894716 Hartree
Hamiltonian matrix element: 6, 0
 One electron energy:           15.47881748 Hartree
 Two electron energy:           -6.21563443 Hartree
 Nuclear repulsion energy:      -4.64395441 Hartree
 Matrix element:                 4.61922865 Hartree
Hamiltonian matrix element: 6, 1
 One electron energy:           -0.00000004 Hartree
 Two electron energy:           -0.00007140 Hartree
 Nuclear repulsion energy:       0.00000001 Hartree
 Matrix element:                -0.00007143 Hartree
Hamiltonian matrix element: 6, 2
 One electron energy:          111.33179785 Hartree
 Two electron energy:          -44.76283102 Hartree
 Nuclear repulsion energy:     -33.37428965 Hartree
 Matrix element:                33.19467718 Hartree
Hamiltonian matrix element: 6, 3
 One electron energy:           -0.00000048 Hartree
 Two electron energy:           -0.00050471 Hartree
 Nuclear repulsion energy:       0.00000014 Hartree
 Matrix element:                -0.00050505 Hartree
Hamiltonian matrix element: 6, 4
 One electron energy:           -0.00000029 Hartree
 Two electron energy:            0.00000959 Hartree
 Nuclear repulsion energy:       0.00000009 Hartree
 Matrix element:                 0.00000939 Hartree
Hamiltonian matrix element: 6, 5
 One electron energy:           -1.46766931 Hartree
 Two electron energy:            0.58844770 Hartree
 Nuclear repulsion energy:       0.44065125 Hartree
 Matrix element:                -0.43857036 Hartree
Hamiltonian matrix element: 6, 6
 One electron energy:        -1288.33679075 Hartree
 Two electron energy:          518.62418337 Hartree
 Nuclear repulsion energy:     386.05881561 Hartree
 Matrix element:              -383.65379177 Hartree
Hamiltonian matrix element: 7, 0
 One electron energy:           -0.00000004 Hartree
 Two electron energy:           -0.00007140 Hartree
 Nuclear repulsion energy:       0.00000001 Hartree
 Matrix element:                -0.00007143 Hartree
Hamiltonian matrix element: 7, 1
 One electron energy:           15.47881748 Hartree
 Two electron energy:           -6.21563443 Hartree
 Nuclear repulsion energy:      -4.64395441 Hartree
 Matrix element:                 4.61922865 Hartree
Hamiltonian matrix element: 7, 2
 One electron energy:           -0.00000048 Hartree
 Two electron energy:           -0.00050471 Hartree
 Nuclear repulsion energy:       0.00000014 Hartree
 Matrix element:                -0.00050505 Hartree
Hamiltonian matrix element: 7, 3
 One electron energy:          111.33179785 Hartree
 Two electron energy:          -44.76283102 Hartree
 Nuclear repulsion energy:     -33.37428965 Hartree
 Matrix element:                33.19467718 Hartree
Hamiltonian matrix element: 7, 4
 One electron energy:           -1.46766931 Hartree
 Two electron energy:            0.58844770 Hartree
 Nuclear repulsion energy:       0.44065125 Hartree
 Matrix element:                -0.43857036 Hartree
Hamiltonian matrix element: 7, 5
 One electron energy:           -0.00000029 Hartree
 Two electron energy:            0.00000959 Hartree
 Nuclear repulsion energy:       0.00000009 Hartree
 Matrix element:                 0.00000939 Hartree
Hamiltonian matrix element: 7, 6
 One electron energy:           -0.00000047 Hartree
 Two electron energy:            0.00009848 Hartree
 Nuclear repulsion energy:       0.00000014 Hartree
 Matrix element:                 0.00009815 Hartree
Hamiltonian matrix element: 7, 7
 One electron energy:        -1288.33679075 Hartree
 Two electron energy:          518.62418337 Hartree
 Nuclear repulsion energy:     386.05881561 Hartree
 Matrix element:              -383.65379177 Hartree

---- NOSI Overlap Matrix ----
=============================
                  0              1              2              3              4 
   0     1.00000000     0.00000000     0.00070456     0.00000000     0.00000000 
   1     0.00000000     1.00000000     0.00000000     0.00070456    -0.07947916 
   2     0.00070456     0.00000000     1.00000000     0.00000000    -0.00000000 
   3     0.00000000     0.00070456     0.00000000     1.00000000    -0.00935013 
   4     0.00000000    -0.07947916    -0.00000000    -0.00935013     1.00000000 
   5    -0.07947916     0.00000000    -0.00935013    -0.00000000     0.00000000 
   6    -0.01202914     0.00000000    -0.08644872     0.00000000     0.00000000 
   7     0.00000000    -0.01202914     0.00000000    -0.08644872     0.00114141 

                  5              6              7 
   0    -0.07947916    -0.01202914     0.00000000 
   1     0.00000000     0.00000000    -0.01202914 
   2    -0.00935013    -0.08644872     0.00000000 
   3    -0.00000000     0.00000000    -0.08644872 
   4     0.00000000     0.00000000     0.00114141 
   5     1.00000000     0.00114141     0.00000000 
   6     0.00114141     1.00000000     0.00000000 
   7     0.00000000     0.00000000     1.00000000 

---- NO Hamiltonian Matrix Functional ----
==========================================
                  0              1              2              3              4 
   0  -386.01250500     0.00912446    -0.27240624    -0.00007452    -0.00030924 
   1     0.00912446  -386.01250500    -0.00007452    -0.27240624    30.69894845 
   2    -0.27240624    -0.00007452  -385.96335100     0.01012752    -0.00004453 
   3    -0.00007452    -0.27240624     0.01012752  -385.96335100     3.61092228 
   4    -0.00030924    30.69894845    -0.00004453     3.61092228  -385.84489800 
   5    30.69894845    -0.00030924     3.61092228    -0.00004453     0.00003589 
   6     4.64588523    -0.00007143    33.38677233    -0.00050505     0.00000939 
   7    -0.00007143     4.64588523    -0.00050505    33.38677233    -0.44110121 

                  5              6              7 
   0    30.69894845     4.64588523    -0.00007143 
   1    -0.00030924    -0.00007143     4.64588523 
   2     3.61092228    33.38677233    -0.00050505 
   3    -0.00004453    -0.00050505    33.38677233 
   4     0.00003589     0.00000939    -0.44110121 
   5  -385.84489800    -0.44110121     0.00000939 
   6    -0.44110121  -385.87244000     0.00009815 
   7     0.00000939     0.00009815  -385.87244000 


---- NOSI Coefficients Matrix (column vectors are eigenvectors) ----
====================================================================
                  0              1              2              3              4 
   0    -0.69732752    -0.69506008     0.01867867     0.02356264    -0.01333890 
   1     0.69732752    -0.69506008    -0.01867867     0.02356264     0.01333890 
   2    -0.01127712    -0.01424744    -0.68354911    -0.67413710    -0.18953830 
   3     0.01127712    -0.01424744     0.68354911    -0.67413710     0.18953830 
   4    -0.07206906     0.08326271    -0.00790072     0.00861030    -0.02703574 
   5     0.07206906     0.08326271     0.00790072     0.00861030     0.02703574 
   6     0.01263570     0.01509532     0.13021676     0.16158692    -0.69722668 
   7    -0.01263570     0.01509532    -0.13021676     0.16158692     0.69722668 

                  5              6              7 
   0    -0.01267430    -0.12829195     0.13938063 
   1    -0.01267430     0.12829195     0.13938063 
   2    -0.22006096    -0.02274934     0.02679961 
   3    -0.22006096     0.02274934     0.02679961 
   4     0.03255124     0.70514905     0.70367328 
   5     0.03255124    -0.70514905     0.70367328 
   6    -0.69042046    -0.02442602     0.02862018 
   7    -0.69042046     0.02442602     0.02862018 


---- Singlet and Triplet Excitation Energies ----
=================================================
Eigenstate 0: -386.02358380 Hartree; Excitation energy: 0.00000000 eV
Eigenstate 1: -386.00574867 Hartree; Excitation energy: 0.48531893 eV
Eigenstate 2: -385.97730787 Hartree; Excitation energy: 1.25923296 eV
Eigenstate 3: -385.95818745 Hartree; Excitation energy: 1.77952638 eV
Eigenstate 4: -385.86432757 Hartree; Excitation energy: 4.33358511 eV
Eigenstate 5: -385.86302032 Hartree; Excitation energy: 4.36915718 eV
Eigenstate 6: -385.83882683 Hartree; Excitation energy: 5.02749582 eV
Eigenstate 7: -385.83832257 Hartree; Excitation energy: 5.04121751 eV

---- State Weights ----
=======================
                  0              1              2              3              4 
   0     0.49037149     0.48784137     0.00029891     0.00048208     0.00009650 
   1     0.49037149     0.48784137     0.00029891     0.00048208     0.00009650 
   2     0.00015263     0.00023965     0.47497565     0.46392092     0.02455016 
   3     0.00015263     0.00023965     0.47497565     0.46392092     0.02455016 
   4     0.00919687     0.01154487     0.00010236     0.00011387     0.00078599 
   5     0.00919687     0.01154487     0.00010236     0.00011387     0.00078599 
   6     0.00027901     0.00037411     0.02462308     0.03548313     0.47456735 
   7     0.00027901     0.00037411     0.02462308     0.03548313     0.47456735 

                  5              6              7 
   0     0.00009013     0.00923311     0.01158642 
   1     0.00009013     0.00923311     0.01158642 
   2     0.03536122     0.00032156     0.00047822 
   3     0.03536122     0.00032156     0.00047822 
   4     0.00113370     0.48991478     0.48720756 
   5     0.00113370     0.48991478     0.48720756 
   6     0.46341495     0.00053056     0.00072781 
   7     0.46341495     0.00053056     0.00072781 

---- NOSI Results ----
======================
   State   NOSI Energies  Excited Energy       Osc. Str.        DX        DY        DZ
               (Hartree)            (eV)                    (a.u.)    (a.u.)    (a.u.)
       0   -386.02358380      0.00000000      0.00000000   0.27272  -0.00152  -0.23905
       1   -386.00574867      0.48529396      0.00000000   0.00000  -0.00000   0.00000
       2   -385.97730787      1.25916817      0.00001237   0.02577   0.00001   0.01185
       3   -385.95818745      1.77943483      0.00000000  -0.00000  -0.00000  -0.00000
       4   -385.86432757      4.33336215      0.00207198  -0.19771  -0.00008  -0.00760
       5   -385.86302032      4.36893239      0.00000000   0.00000   0.00000   0.00000
       6   -385.83882683      5.02723716      0.05642531   0.95823   0.00041   0.02725
       7   -385.83832257      5.04095814      0.00000000  -0.00000  -0.00000  -0.00000

---- NOSI State Identification (Coefficients) ----
==================================================
State |0> = -0.697 |a2-Ax.B.mwfn> +0.697 |spin_flip_a2-Ax.B.mwfn> 
State |1> = -0.695 |a2-Ax.B.mwfn> -0.695 |spin_flip_a2-Ax.B.mwfn> +0.083 |a2-A+.B-.mwfn> +0.083 |spin_flip_a2-A+.B-.mwfn> 
State |2> = -0.684 |a2-A.Bx.mwfn> +0.684 |spin_flip_a2-A.Bx.mwfn> +0.130 |a2-A-.B+.mwfn> -0.130 |spin_flip_a2-A-.B+.mwfn> 
State |3> = -0.674 |a2-A.Bx.mwfn> -0.674 |spin_flip_a2-A.Bx.mwfn> +0.162 |a2-A-.B+.mwfn> +0.162 |spin_flip_a2-A-.B+.mwfn> 
State |4> = -0.190 |a2-A.Bx.mwfn> +0.190 |spin_flip_a2-A.Bx.mwfn> -0.697 |a2-A-.B+.mwfn> +0.697 |spin_flip_a2-A-.B+.mwfn> 
State |5> = -0.220 |a2-A.Bx.mwfn> -0.220 |spin_flip_a2-A.Bx.mwfn> -0.690 |a2-A-.B+.mwfn> -0.690 |spin_flip_a2-A-.B+.mwfn> 
State |6> = +0.705 |a2-A+.B-.mwfn> -0.705 |spin_flip_a2-A+.B-.mwfn> 
State |7> = +0.139 |a2-Ax.B.mwfn> +0.139 |spin_flip_a2-Ax.B.mwfn> +0.704 |a2-A+.B-.mwfn> +0.704 |spin_flip_a2-A+.B-.mwfn> 

---- NOSI State Identification (Weights) ----
=============================================
State |0> = 0.490 |a2-Ax.B.mwfn> 0.490 |spin_flip_a2-Ax.B.mwfn> 
State |1> = 0.488 |a2-Ax.B.mwfn> 0.488 |spin_flip_a2-Ax.B.mwfn> 0.012 |a2-A+.B-.mwfn> 0.012 |spin_flip_a2-A+.B-.mwfn> 
State |2> = 0.475 |a2-A.Bx.mwfn> 0.475 |spin_flip_a2-A.Bx.mwfn> 0.025 |a2-A-.B+.mwfn> 0.025 |spin_flip_a2-A-.B+.mwfn> 
State |3> = 0.464 |a2-A.Bx.mwfn> 0.464 |spin_flip_a2-A.Bx.mwfn> 0.035 |a2-A-.B+.mwfn> 0.035 |spin_flip_a2-A-.B+.mwfn> 
State |4> = 0.025 |a2-A.Bx.mwfn> 0.025 |spin_flip_a2-A.Bx.mwfn> 0.475 |a2-A-.B+.mwfn> 0.475 |spin_flip_a2-A-.B+.mwfn> 
State |5> = 0.035 |a2-A.Bx.mwfn> 0.035 |spin_flip_a2-A.Bx.mwfn> 0.463 |a2-A-.B+.mwfn> 0.463 |spin_flip_a2-A-.B+.mwfn> 
State |6> = 0.490 |a2-A+.B-.mwfn> 0.490 |spin_flip_a2-A+.B-.mwfn> 
State |7> = 0.012 |a2-Ax.B.mwfn> 0.012 |spin_flip_a2-Ax.B.mwfn> 0.487 |a2-A+.B-.mwfn> 0.487 |spin_flip_a2-A+.B-.mwfn> 

Spectrum data has been exported to "a2-spectrum.txt".

 ---- Non-Orthogonal State Interaction Done -----

E[SE]: You will have to manually select from "NOSI Results" according to "NOSI State Identification (Coefficients)".

Calculate excited state: [ABx].

 ---- Non-Orthogonal State Interaction Begun ----
 ================================================

Read non-orthogonal determinants:
0 a2-AB.mwfn
1 a2-ABx.mwfn
Spin flipped: a2-ABx.mwfn

NOSI Structure:
 # of electrons:       64
 # of alpha electrons: 32
 # of beta electrons:  32
 Spin alignment:       Unrestricted
 # of basis functions: 172

 # of determinants:            3
 Offdiagonal correlation type: Overlap-weighted
 XC functional:                

Calculating Hamiltonian matrix elements:

Complete normalization of singlet determinants.
Complete normalization of triplet determinants.

Hamiltonian matrix element: 0, 0
 One electron energy:        -1288.93239541 Hartree
 Two electron energy:          518.98598861 Hartree
 Nuclear repulsion energy:     386.05881561 Hartree
 Matrix element:              -383.88759119 Hartree
Hamiltonian matrix element: 1, 0
 One electron energy:           -0.00003643 Hartree
 Two electron energy:            0.00003692 Hartree
 Nuclear repulsion energy:       0.00000000 Hartree
 Matrix element:                 0.00000050 Hartree
Hamiltonian matrix element: 1, 1
 One electron energy:        -1288.81444579 Hartree
 Two electron energy:          518.96948959 Hartree
 Nuclear repulsion energy:     386.05881561 Hartree
 Matrix element:              -383.78614059 Hartree
Hamiltonian matrix element: 2, 0
 One electron energy:            0.04761623 Hartree
 Two electron energy:           -0.01915442 Hartree
 Nuclear repulsion energy:      -0.01427207 Hartree
 Matrix element:                 0.01418974 Hartree
Hamiltonian matrix element: 2, 1
 One electron energy:           -0.00000081 Hartree
 Two electron energy:            0.00861620 Hartree
 Nuclear repulsion energy:       0.00000024 Hartree
 Matrix element:                 0.00861564 Hartree
Hamiltonian matrix element: 2, 2
 One electron energy:        -1288.81444579 Hartree
 Two electron energy:          518.96948959 Hartree
 Nuclear repulsion energy:     386.05881561 Hartree
 Matrix element:              -383.78614059 Hartree

---- NOSI Overlap Matrix ----
=============================
                  0              1              2 
   0     1.00000000     0.00000000    -0.00003697 
   1     0.00000000     1.00000000     0.00000000 
   2    -0.00003697     0.00000000     1.00000000 

---- NO Hamiltonian Matrix Functional ----
==========================================
                  0              1              2 
   0  -386.12737900     0.00000050     0.01427231 
   1     0.00000050  -386.01349400     0.00861564 
   2     0.01427231     0.00861564  -386.01349400 


---- NOSI Coefficients Matrix (column vectors are eigenvectors) ----
====================================================================
                  0              1              2 
   0    -1.00000000    -0.00000741     0.00001578 
   1     0.00000592     0.70710678     0.70710678 
   2    -0.00002057    -0.70710678     0.70710678 


---- Singlet and Triplet Excitation Energies ----
=================================================
Eigenstate 0: -386.12737900 Hartree; Excitation energy: 0.00000000 eV
Eigenstate 1: -386.02210988 Hartree; Excitation energy: 2.86452019 eV
Eigenstate 2: -386.00487812 Hartree; Excitation energy: 3.33342040 eV

---- State Weights ----
=======================
                  0              1              2 
   0     1.00000000    -0.00000000    -0.00000000 
   1     0.00000000     0.50000000     0.50000000 
   2    -0.00000000     0.50000000     0.50000000 

---- NOSI Results ----
======================
   State   NOSI Energies  Excited Energy       Osc. Str.        DX        DY        DZ
               (Hartree)            (eV)                    (a.u.)    (a.u.)    (a.u.)
       0   -386.12737900      0.00000000      0.00000000   0.69404  -0.00130   0.01149
       1   -386.02210988      2.86437281      0.00000000   0.00002  -0.00005   0.00002
       2   -386.00487812      3.33324890      0.00160706  -0.00014   0.19868   0.00014

---- NOSI State Identification (Coefficients) ----
==================================================
State |0> = -1.000 |a2-AB.mwfn> 
State |1> = +0.707 |a2-ABx.mwfn> -0.707 |spin_flip_a2-ABx.mwfn> 
State |2> = +0.707 |a2-ABx.mwfn> +0.707 |spin_flip_a2-ABx.mwfn> 

---- NOSI State Identification (Weights) ----
=============================================
State |0> = 1.000 |a2-AB.mwfn> 
State |1> = 0.500 |a2-ABx.mwfn> 0.500 |spin_flip_a2-ABx.mwfn> 
State |2> = 0.500 |a2-ABx.mwfn> 0.500 |spin_flip_a2-ABx.mwfn> 

Spectrum data has been exported to "a2-spectrum.txt".

 ---- Non-Orthogonal State Interaction Done -----

E[es]: You will have to manually select from "NOSI Results" according to "NOSI State Identification (Coefficients)".

MS-EDA Results
==============
E[A]+E[B] = -386.11739232 Hartree -> 0.00000 eV (As reference)
E[A.B]    = -386.12242778 Hartree -> -0.13702 eV
E[A+.B-]  = -385.84489824 Hartree -> 7.41494 eV
E[A-.B+]  = -385.87243970 Hartree -> 6.66550 eV
E[Ax.B]   = -386.01250458 Hartree -> 2.85414 eV
E[A.Bx]   = -385.96335089 Hartree -> 4.19168 eV
E[AB]     = -386.12737901 Hartree -> -0.27175 eV
E[ABx]    = -386.01349416 Hartree -> 2.82721 eV

      delta E_Lint =          E[A.B]-(E[A]+E[B]) = -0.137 eV
      delta E_exciton =       E[exciton]-E[A.B]  = +3.239 eV
delta delta E_superexchange = E[SE]-E[exciton]   = -0.064 eV
delta delta E_OCD =           E[es]-E[SE]        = +0.024 eV

For E[es], E[SE], and E[exciton], you will have to manually select from "NOSI Results" according to "NOSI State Identification (Coefficients)".


===== (^ _ ^) =====
Normal termination at Tue Jun  9 09:20:27 2026.
Total run time: 718.488 seconds = 0 days 0 hours 11 minutes 58 seconds 487.9 milliseconds.
