| Startfile from command line: tc.in


|       ***********************************************************
|       *                 TeraChem v1.9-2026.10.12-dev            *
|       *                   Development Version                   *
|       *           Chemistry at the Speed of Graphics!           *
|       ***********************************************************
|       * This program may only be used in connection with        *
|       * a valid license from PetaChem, LLC. Use of this program *
|       * or results thereof indicates acceptance of all terms    *
|       * and conditions stated in the license and that a valid   *
|       * license agreement between the user and PetaChem, LLC    *
|       * exists. PetaChem, LLC does not warrant the correctness  *
|       * of results or their suitability for any purpose.        *
|       * Please email bugs, suggestions, and comments to         *
|       *                  help@petachem.com                      *
|       *                                                         *
|       ***********************************************************


|       ***********************************************************
|       *  Compiled by root         2026-10-12T21:40:01+00:00     *
|       *  Supported architecture SMs: 86 120                     *
|       *  Build cuda_12.9.r12.9/compiler.35813241_0              *
|       *  Git Version: 175124dcc4ac54a6f38882b0f4668eab6c9d9e8d  *
|       ***********************************************************


| Job started   Mon Oct 19 23:41:24 2026
| On 40f700a9395b (available memory: 2443 MB)

| ######################################### RUNTIME INFO ##########################################
| terachem  tc.in 

|  NVRM version: NVIDIA UNIX Open Kernel Module for x86_64  595.99.02  Release Build  (dvs-builder@U22-I3-AF05-06-2)  Wed Aug 26 05:20:50 UTC 2026
|  GCC version:  gcc version 15.2.0 (Ubuntu 15.2.0-16ubuntu1) 

|  	linux-vdso.so.1 (0x0000768c41ac6000)
|  	libcurl.so.4 => /usr/lib/x86_64-linux-gnu/libcurl.so.4 (0x0000768c41a14000)
|  	libz.so.1 => /usr/lib/x86_64-linux-gnu/libz.so.1 (0x0000768c419f8000)
|  	libimf.so => /opt/terachem/lib/libimf.so (0x0000768c41200000)
|  	libm.so.6 => /usr/lib/x86_64-linux-gnu/libm.so.6 (0x0000768c41911000)
|  	libmpi.so.12 => /opt/terachem/lib/libmpi.so.12 (0x0000768c3f800000)
|  	libdftbplus.so => /opt/terachem/lib/libdftbplus.so (0x0000768c3f4c8000)
|  	libfsockets.so => /opt/terachem/lib/libfsockets.so (0x0000768c41908000)
|  	libxmlf90.so => /opt/terachem/lib/libxmlf90.so (0x0000768c418e1000)
|  	libthcbox.so.1 => /opt/terachem/lib/libthcbox.so.1 (0x0000768c3e21a000)
|  	libthcfitbox.so.1 => /opt/terachem/lib/libthcfitbox.so.1 (0x0000768c41165000)
|  	libOpenMM.so => /opt/terachem/lib/libOpenMM.so (0x0000768c3ddc1000)
|  	libFlexiBLE.so => /opt/terachem/lib/libFlexiBLE.so (0x0000768c418cc000)
|  	libs-dftd3.so.1 => /opt/terachem/lib/libs-dftd3.so.1 (0x0000768c3db0e000)
|  	libgpubox.so.1 => /opt/terachem/lib/libgpubox.so.1 (0x0000768c418c1000)
|  	libcpubox.so.1 => /opt/terachem/lib/libcpubox.so.1 (0x0000768c418bb000)
|  	libtensorbox.so.1 => /opt/terachem/lib/libtensorbox.so.1 (0x0000768c4110c000)
|  	libiobox.so.1 => /opt/terachem/lib/libiobox.so.1 (0x0000768c418b1000)
|  	libintbox.so.1 => /opt/terachem/lib/libintbox.so.1 (0x0000768bd6d9e000)
|  	libatmx2cbox.so.1 => /opt/terachem/lib/libatmx2cbox.so.1 (0x0000768c4104b000)
|  	libperiodicbox.so.1 => /opt/terachem/lib/libperiodicbox.so.1 (0x0000768bbd6c3000)
|  	libsqmbox.so.1 => /opt/terachem/lib/libsqmbox.so.1 (0x0000768bbd31d000)
|  	libgridbox.so.1 => /opt/terachem/lib/libgridbox.so.1 (0x0000768bbb247000)
|  	libdftbox.so.1 => /opt/terachem/lib/libdftbox.so.1 (0x0000768bb1917000)
|  	libcibox.so.1 => /opt/terachem/lib/libcibox.so.1 (0x0000768bb1490000)
|  	libccbox.so.1 => /opt/terachem/lib/libccbox.so.1 (0x0000768bb1016000)
|  	libsimbox.so.1 => /opt/terachem/lib/libsimbox.so.1 (0x0000768bb0fee000)
|  	liboptbox.so.1 => /opt/terachem/lib/liboptbox.so.1 (0x0000768bb0fb9000)
|  	libprotobuf.so.25 => /opt/terachem/lib/libprotobuf.so.25 (0x0000768bb0b50000)
|  	libcommbox.so.1 => /opt/terachem/lib/libcommbox.so.1 (0x0000768bb0af0000)
|  	libssl.so.3 => /usr/lib/x86_64-linux-gnu/libssl.so.3 (0x0000768bb0a4c000)
|  	libcrypto.so.3 => /usr/lib/x86_64-linux-gnu/libcrypto.so.3 (0x0000768bb0608000)
|  	libcuda.so.1 => /usr/lib/x86_64-linux-gnu/libcuda.so.1 (0x0000768baae00000)
|  	libcudart.so.12 => /opt/terachem/lib/libcudart.so.12 (0x0000768baaa00000)
|  	libcublas.so.12 => /opt/terachem/lib/libcublas.so.12 (0x0000768ba4200000)
|  	libcufft.so.11 => /opt/terachem/lib/libcufft.so.11 (0x0000768b92400000)
|  	libcusparse.so.12 => /opt/terachem/lib/libcusparse.so.12 (0x0000768b75200000)
|  	libcusolver.so.11 => /opt/terachem/lib/libcusolver.so.11 (0x0000768b63a00000)
|  	libcublasLt.so.12 => /opt/terachem/lib/libcublasLt.so.12 (0x0000768b31800000)
|  	libnvJitLink.so.12 => /opt/terachem/lib/libnvJitLink.so.12 (0x0000768b2bb79000)
|  	libmkl_intel_ilp64.so.2 => /opt/terachem/lib/libmkl_intel_ilp64.so.2 (0x0000768b2b049000)
|  	libmkl_intel_thread.so.2 => /opt/terachem/lib/libmkl_intel_thread.so.2 (0x0000768b278e7000)
|  	libmkl_core.so.2 => /opt/terachem/lib/libmkl_core.so.2 (0x0000768b23532000)
|  	libiomp5.so => /opt/terachem/lib/libiomp5.so (0x0000768b23000000)
|  	libirng.so => /opt/terachem/lib/libirng.so (0x0000768b22c00000)
|  	libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x0000768b229d4000)
|  	libcilkrts.so.5 => /opt/terachem/lib/libcilkrts.so.5 (0x0000768b22600000)
|  	libgcc_s.so.1 => /usr/lib/x86_64-linux-gnu/libgcc_s.so.1 (0x0000768bb05e8000)
|  	libintlc.so.5 => /opt/terachem/lib/libintlc.so.5 (0x0000768b22200000)
|  	libsvml.so => /opt/terachem/lib/libsvml.so (0x0000768b20200000)
|  	libc.so.6 => /usr/lib/x86_64-linux-gnu/libc.so.6 (0x0000768b1ffd7000)
|  	/lib64/ld-linux-x86-64.so.2 (0x0000768c41ac8000)
|  	libnghttp2.so.14 => /usr/lib/x86_64-linux-gnu/libnghttp2.so.14 (0x0000768bb05be000)
|  	libidn2.so.0 => /usr/lib/x86_64-linux-gnu/libidn2.so.0 (0x0000768baad3b000)
|  	librtmp.so.1 => /usr/lib/x86_64-linux-gnu/librtmp.so.1 (0x0000768baad1c000)
|  	libssh.so.4 => /usr/lib/x86_64-linux-gnu/libssh.so.4 (0x0000768baa992000)
|  	libpsl.so.5 => /usr/lib/x86_64-linux-gnu/libpsl.so.5 (0x0000768c41891000)
|  	libgssapi_krb5.so.2 => /usr/lib/x86_64-linux-gnu/libgssapi_krb5.so.2 (0x0000768baacc8000)
|  	libldap-2.5.so.0 => /usr/lib/x86_64-linux-gnu/libldap-2.5.so.0 (0x0000768baa932000)
|  	liblber-2.5.so.0 => /usr/lib/x86_64-linux-gnu/liblber-2.5.so.0 (0x0000768c4103a000)
|  	libzstd.so.1 => /usr/lib/x86_64-linux-gnu/libzstd.so.1 (0x0000768baa863000)
|  	libbrotlidec.so.1 => /usr/lib/x86_64-linux-gnu/libbrotlidec.so.1 (0x0000768bb05b0000)
|  	librt.so.1 => /usr/lib/x86_64-linux-gnu/librt.so.1 (0x0000768c41035000)
|  	libdl.so.2 => /usr/lib/x86_64-linux-gnu/libdl.so.2 (0x0000768baacc3000)
|  	libifport.so.5 => /opt/terachem/lib/libifport.so.5 (0x0000768b1fc00000)
|  	libifcoremt.so.5 => /opt/terachem/lib/libifcoremt.so.5 (0x0000768ba406a000)
|  	libpthread.so.0 => /usr/lib/x86_64-linux-gnu/libpthread.so.0 (0x0000768baacbe000)
|  	libunistring.so.2 => /usr/lib/x86_64-linux-gnu/libunistring.so.2 (0x0000768b1fa56000)
|  	libgnutls.so.30 => /usr/lib/x86_64-linux-gnu/libgnutls.so.30 (0x0000768b1f86b000)
|  	libhogweed.so.6 => /usr/lib/x86_64-linux-gnu/libhogweed.so.6 (0x0000768b923b8000)
|  	libnettle.so.8 => /usr/lib/x86_64-linux-gnu/libnettle.so.8 (0x0000768b92372000)
|  	libgmp.so.10 => /usr/lib/x86_64-linux-gnu/libgmp.so.10 (0x0000768b7517e000)
|  	libkrb5.so.3 => /usr/lib/x86_64-linux-gnu/libkrb5.so.3 (0x0000768b750b3000)
|  	libk5crypto.so.3 => /usr/lib/x86_64-linux-gnu/libk5crypto.so.3 (0x0000768ba403b000)
|  	libcom_err.so.2 => /usr/lib/x86_64-linux-gnu/libcom_err.so.2 (0x0000768baacb8000)
|  	libkrb5support.so.0 => /usr/lib/x86_64-linux-gnu/libkrb5support.so.0 (0x0000768baa855000)
|  	libsasl2.so.2 => /usr/lib/x86_64-linux-gnu/libsasl2.so.2 (0x0000768b92357000)
|  	libbrotlicommon.so.1 => /usr/lib/x86_64-linux-gnu/libbrotlicommon.so.1 (0x0000768b92334000)
|  	libp11-kit.so.0 => /usr/lib/x86_64-linux-gnu/libp11-kit.so.0 (0x0000768b22899000)
|  	libtasn1.so.6 => /usr/lib/x86_64-linux-gnu/libtasn1.so.6 (0x0000768b9231c000)
|  	libkeyutils.so.1 => /usr/lib/x86_64-linux-gnu/libkeyutils.so.1 (0x0000768ba4034000)
|  	libresolv.so.2 => /usr/lib/x86_64-linux-gnu/libresolv.so.2 (0x0000768b92308000)
|  	libffi.so.8 => /usr/lib/x86_64-linux-gnu/libffi.so.8 (0x0000768b922fb000)
| #################################################################################################

| Checking Amazon Cloud instance ID...   Not found
| Cannot find license.dat file /opt/terachem/license.dat


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

| **************************************************************
|  Greetings, Martinez Group! You have 1000 licenses in total
|  IN USE: 15
|  AVAILABLE: 985
| **************************************************************

-----------------------------------
Processed Input file:
                      run frequencies
              coordinates geometry.xyz
                   charge 0
                 spinmult 1
                   method b3lyp
                    basis 6-31g
                   purify no
-----------------------------------
Jobname: geometry
Scratch data will be generated
Scratch directory: ./scr.geometry
| Random number seed: 1128489341

XYZ coordinates geometry.xyz
Molden File Output: ./scr.geometry/geometry.molden
Using basis set: 6-31g
dmrgstart not found
Spin multiplicity: 1
DIIS will use up to 10 vectors.
Condition number limit for the DIIS overlap matrix is            0
WF convergence threshold: 5.00e-07
Using DIIS algorithm to converge WF
Maximum number of SCF iterations: 100
Incremental fock with rebuild every 8 iterations
Will switch to conventional Fock if diffuse functions are detected
X-matrix tolerance: 1.00e-04
PRECISION: DYNAMIC
TeraChem will select linear algebra engine
Density matrix guess purification turned off
DFT Functional requested: b3lyp
Method: B3LYP 
  Hartree-Fock exact exchange:          0.20 
  Slater exchange functional:           0.80 
  Becke 1988 exchange functional:       0.72 
  Lee-Yang-Parr correlation functional: 0.81 
  VWN(I) correlation functional:        0.19 
Wavefunction: RESTRICTED
DFT grid type: 1
Using dynamic DFT grids.
Initial guess generated by maximum overlap

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

| using 1 out of 1 CUDA devices
|   Device 0: NVIDIA GeForce RTX 3050 Ti Laptop GPU,  3772MB, CC 8.6 -- CPU THREAD 0
| -------------------------------------------------------------------
| CPU Memory Available: 7842.25 MegaWords 
| GPU Memory Available: 215.59 MegaWords 
| Maximum recommended basis set size: 5100 basis functions
|  (limited by GPU memory)
| -------------------------------------------------------------------
| Initialize GPUBox with 128 MW of memory

****** QM coordinates ******
O         0.0119228928         0.0093402642        -0.0064820105  
H         0.2650769982         0.9093318762         0.2741564482  
H         0.6072002351        -0.2640720905        -0.7301744286  

Basis set:       6-31g
Total atoms:     3
Total charge:    0
Total electrons: 10 (5-alpha, 5-beta)
Number electrons modeled by ECPs: 0
Total orbitals:  13
Total AO shells: 9 (7 S-shells; 2 P-shells; 0 D-shells; 0 F-shells; 0 G-shells)
Spin multiplicity: 1
Nuclear repulsion energy (QM atoms): 9.008364581934 a.u.

*********************************************************************
*** Frequency Analysis by Finite Difference of Analytic Gradients ***
*********************************************************************
Search for computed Hessian in ./scr.geometry/Hessian.bin ...  ...Hessian not found. 
Search for restart file in ./scr.geometry/Hessian.restart ...   ...No restart file found. 
Compute Hessian from scratch.
Computing the Hessian via finite differences with a 3 point formula
Using displacements of 0.0050 bohr
Numerical Hessian requires 18 displacements

*** Reference Geometry ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.500923      1.718388      0.518081
 H      1.147442     -0.499024     -1.379830

| Total AOs: 13    Total MOs: 13
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 8801 (2933 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
| Skip purify step
| THRESPDP set to 1.00e+00
|                 >>> SWITCHING TO GRID 1 <<<
|    1     0.7768786788     -75.9505553224     9.9999746420    -7.2429534118     -75.9505553224     0.04  
|                 >>> SWITCHING TO GRID 0 <<<
|    2     0.5196207267      -0.2399704000    10.0000925078    -7.9090236175     -76.1905257224     0.01  
|    3     0.1633836858      -0.1796182036     9.9999826528    -7.4641182104     -76.3701439260     0.01  
|    4     0.0046061906      -0.0160052909    10.0000058924    -7.5539329291     -76.3861492169     0.01  
| THRESPDP set to 2.12e-04
|                 >>> SWITCHING TO GRID 1 <<<
|    5     0.0009671082      +0.0000397713     9.9999781053    -7.5559305381     -76.3861094456     0.02  
|    6     0.0000421540      -0.0000006009     9.9999781048    -7.5564831290     -76.3861100465     0.02  
|    7     0.0000018280      +0.0000000006     9.9999781051    -7.5564572206     -76.3861100459     0.02  
|    8     0.0000001220      -0.0000000012     9.9999781051    -7.5564560239     -76.3861100471     0.02  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861100471 a.u.
| WARNING: Final energy is higher than the lowest energy by    3.917e-05.
HOMO-LUMO GAP: 9.316 eV
CENTER OF MASS: {0.059399, 0.044402, -0.031274} ANGS
DIPOLE MOMENT: {1.779397, 1.314097, -0.929204} (|D| = 2.399276) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0000269148    -0.0000386381     0.0000308343
    0.0000115005     0.0000238154     0.0000044044
    0.0000154143     0.0000148227    -0.0000352387
---------------------------------------------------
Net gradient: -2.958140e-12  2.984252e-12  2.550050e-12
Net torque:    3.333882e-05  2.255209e-05  1.647218e-05

Writing out molden info
Completed initial gradient at reference geometry

Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0000269148    -0.0000386381     0.0000308343
    0.0000115005     0.0000238154     0.0000044044
    0.0000154143     0.0000148227    -0.0000352387
---------------------------------------------------
Net gradient: -2.958140e-12  2.984252e-12  2.550050e-12
Net torque:    3.333882e-05  2.255209e-05  1.647218e-05

Total Dipole Moment: {0.700063, 0.517002, -0.365574} (|D| = 0.943940) a.u.

Maximum gradient component at reference geometry: 3.86e-05
Deal with potential Hessian restart
Will write Hessian.restart file
Positioned restart file at start of displacements

*** Displacement 1 ***
          Molecular Geometry (bohr)
 O      0.027531      0.017651     -0.012249
 H      0.500923      1.718388      0.518081
 H      1.147442     -0.499024     -1.379830

| Total AOs: 13    Total MOs: 13
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 8802 (2934 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
| Skip purify step
| THRESPDP set to 2.12e-04
|                 >>> SWITCHING TO GRID 1 <<<
|    1     0.0021878572     -76.3871745612    10.0008677810    -7.5573742688     -76.3871745612     0.01  
|    2     0.0004759107      +0.0010674352     9.9999774627    -7.5575133298     -76.3861071260     0.02  
|    3     0.0005205959      +0.0000000262     9.9999774647    -7.5569852481     -76.3861070998     0.01  
|    4     0.0000466066      -0.0000001816     9.9999774626    -7.5573387052     -76.3861072813     0.01  
|    5     0.0000027874      -0.0000000033     9.9999774627    -7.5573103170     -76.3861072847     0.01  
|    6     0.0000004739      +0.0000000014     9.9999774627    -7.5573090672     -76.3861072833     0.01  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861072833 a.u.
HOMO-LUMO GAP: 9.325 eV
CENTER OF MASS: {0.061749, 0.044402, -0.031274} ANGS
DIPOLE MOMENT: {1.772876, 1.316282, -0.932312} (|D| = 2.396851) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0011316820     0.0001679287    -0.0009540980
   -0.0002421247    -0.0003937642     0.0000045591
   -0.0008895573     0.0002258355     0.0009495389
---------------------------------------------------
Net gradient: -2.621686e-12  6.839235e-12  7.579851e-12
Net torque:    3.482433e-05  2.257775e-05  1.869003e-05

Total Dipole Moment: {0.697498, 0.517861, -0.366797} (|D| = 0.942986) a.u.


*** Displacement 2 ***
          Molecular Geometry (bohr)
 O      0.017531      0.017651     -0.012249
 H      0.500923      1.718388      0.518081
 H      1.147442     -0.499024     -1.379830

| Total AOs: 13    Total MOs: 13
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 3166 (1055 points/atom)
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 8802 (2934 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
| Skip purify step
| THRESPDP set to 2.12e-04
|                 >>> SWITCHING TO GRID 1 <<<
|    1     0.0043660891     -76.3839550263     9.9981675852    -7.5554584574     -76.3839550263     0.01  
|    2     0.0009450071      -0.0021513648     9.9999787766    -7.5551995079     -76.3861063912     0.01  
|    3     0.0010341434      +0.0000000959     9.9999787726    -7.5562427763     -76.3861062953     0.01  
|    4     0.0000947214      -0.0000007118     9.9999787767    -7.5555402187     -76.3861070071     0.01  
|    5     0.0000057544      -0.0000000052     9.9999787765    -7.5555978815     -76.3861070123     0.01  
|    6     0.0000009585      +0.0000000008     9.9999787766    -7.5556004493     -76.3861070115     0.01  
|    7     0.0000000670      +0.0000000001     9.9999787766    -7.5556008332     -76.3861070114     0.01  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861070114 a.u.
HOMO-LUMO GAP: 9.306 eV
CENTER OF MASS: {0.057049, 0.044402, -0.031274} ANGS
DIPOLE MOMENT: {1.785863, 1.311914, -0.926093} (|D| = 2.401681) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0011871202    -0.0002518619     0.0010015991
    0.0002692993     0.0004434796     0.0000052696
    0.0009178209    -0.0001916176    -0.0010068687
---------------------------------------------------
Net gradient:  2.232647e-13 -3.393540e-13 -8.023847e-12
Net torque:    3.194248e-05  2.274840e-05  1.407072e-05

Total Dipole Moment: {0.702607, 0.516143, -0.364350} (|D| = 0.944887) a.u.


*** Displacement 3 ***
          Molecular Geometry (bohr)
 O      0.022531      0.022651     -0.012249
 H      0.500923      1.718388      0.518081
 H      1.147442     -0.499024     -1.379830

| Total AOs: 13    Total MOs: 13
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 8802 (2934 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
| Skip purify step
| THRESPDP set to 2.12e-04
|                 >>> SWITCHING TO GRID 1 <<<
|    1     0.0038918094     -76.3879627056    10.0015289417    -7.5572008933     -76.3879627056     0.01  
|    2     0.0008291480      +0.0018589072     9.9999776417    -7.5574443867     -76.3861037985     0.01  
|    3     0.0009170484      +0.0000000597     9.9999776490    -7.5565180352     -76.3861037387     0.01  
|    4     0.0000883761      -0.0000005604     9.9999776453    -7.5571443129     -76.3861042991     0.01  
|    5     0.0000050897      -0.0000000084     9.9999776452    -7.5570905836     -76.3861043075     0.01  
|    6     0.0000010480      -0.0000000010     9.9999776452    -7.5570881082     -76.3861043085     0.01  
|    7     0.0000000428      +0.0000000001     9.9999776452    -7.5570876666     -76.3861043085     0.01  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861043085 a.u.
HOMO-LUMO GAP: 9.323 eV
CENTER OF MASS: {0.059399, 0.046752, -0.031274} ANGS
DIPOLE MOMENT: {1.781581, 1.308770, -0.927924} (|D| = 2.397489) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0001890552     0.0023398427     0.0011996753
   -0.0006579907    -0.0019913081    -0.0005282602
    0.0004689355    -0.0003485346    -0.0006714151
---------------------------------------------------
Net gradient: -2.085468e-14  9.477891e-12 -1.073587e-11
Net torque:    3.387039e-05  1.773861e-05  1.571518e-05

Total Dipole Moment: {0.700922, 0.514906, -0.365071} (|D| = 0.943237) a.u.


*** Displacement 4 ***
          Molecular Geometry (bohr)
 O      0.022531      0.012651     -0.012249
 H      0.500923      1.718388      0.518081
 H      1.147442     -0.499024     -1.379830

| Total AOs: 13    Total MOs: 13
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 8802 (2934 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
| Skip purify step
| THRESPDP set to 2.12e-04
|                 >>> SWITCHING TO GRID 1 <<<
|    1     0.0109096304     -76.3845154845     9.9986417176    -7.5557204635     -76.3845154845     0.01  
|    2     0.0007741690      -0.0015874825     9.9999786485    -7.5555294323     -76.3861029670     0.01  
|    3     0.0008253569      -0.0000005221     9.9999786378    -7.5563315572     -76.3861034890     0.02  
|    4     0.0002595605      -0.0000004422     9.9999786422    -7.5556605930     -76.3861039313     0.01  
|    5     0.0000045308      -0.0000000497     9.9999786416    -7.5558238720     -76.3861039810     0.01  
|    6     0.0000008884      -0.0000000022     9.9999786416    -7.5558256748     -76.3861039832     0.01  
|    7     0.0000000310      +0.0000000023     9.9999786416    -7.5558260139     -76.3861039808     0.01  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861039808 a.u.
HOMO-LUMO GAP: 9.309 eV
CENTER OF MASS: {0.059399, 0.042052, -0.031274} ANGS
DIPOLE MOMENT: {1.777215, 1.319386, -0.930483} (|D| = 2.401057) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0002310472    -0.0023814606    -0.0011232059
    0.0006684131     0.0020072580     0.0005232791
   -0.0004373659     0.0003742026     0.0005999268
---------------------------------------------------
Net gradient:  1.903736e-12 -6.367468e-12 -6.178881e-12
Net torque:    3.285299e-05  2.741564e-05  1.727423e-05

Total Dipole Moment: {0.699205, 0.519083, -0.366077} (|D| = 0.944641) a.u.


*** Displacement 5 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.007249
 H      0.500923      1.718388      0.518081
 H      1.147442     -0.499024     -1.379830

| Total AOs: 13    Total MOs: 13
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 8802 (2934 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
| Skip purify step
| THRESPDP set to 2.12e-04
|                 >>> SWITCHING TO GRID 1 <<<
|    1     0.0101088944     -76.3863344336    10.0001681838    -7.5560221907     -76.3863344336     0.01  
|    2     0.0007113289      +0.0002291490     9.9999786402    -7.5560550365     -76.3861052846     0.02  
|    3     0.0001914880      -0.0000005635     9.9999786457    -7.5559335860     -76.3861058480     0.01  
|    4     0.0001094094      -0.0000000468     9.9999786440    -7.5560779464     -76.3861058948     0.01  
|    5     0.0000061172      -0.0000000094     9.9999786443    -7.5560060232     -76.3861059042     0.01  
|    6     0.0000003167      -0.0000000001     9.9999786443    -7.5560099290     -76.3861059043     0.01  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861059043 a.u.
HOMO-LUMO GAP: 9.311 eV
CENTER OF MASS: {0.059399, 0.044402, -0.028924} ANGS
DIPOLE MOMENT: {1.776283, 1.315372, -0.936592} (|D| = 2.400540) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0009962884     0.0011181813     0.0016241694
   -0.0001301996    -0.0007339196    -0.0002981575
    0.0011264880    -0.0003842617    -0.0013260119
---------------------------------------------------
Net gradient: -4.162334e-12  6.170053e-12  1.902510e-13
Net torque:    3.614854e-05  1.968854e-05  2.010151e-05

Total Dipole Moment: {0.698838, 0.517503, -0.368481} (|D| = 0.944438) a.u.


*** Displacement 6 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.017249
 H      0.500923      1.718388      0.518081
 H      1.147442     -0.499024     -1.379830

| Total AOs: 13    Total MOs: 13
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 8803 (2934 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
| Skip purify step
| THRESPDP set to 2.12e-04
|                 >>> SWITCHING TO GRID 1 <<<
|    1     0.0093535337     -76.3872179237    10.0009002266    -7.5569662286     -76.3872179237     0.01  
|    2     0.0006554039      +0.0011124317     9.9999776237    -7.5571183854     -76.3861054920     0.01  
|    3     0.0005929699      -0.0000004241     9.9999776244    -7.5565360506     -76.3861059160     0.01  
|    4     0.0002338903      -0.0000002298     9.9999776219    -7.5570489530     -76.3861061458     0.01  
|    5     0.0000040342      -0.0000000398     9.9999776230    -7.5569023430     -76.3861061856     0.01  
|    6     0.0000005790      +0.0000000013     9.9999776229    -7.5569018910     -76.3861061844     0.01  
|    7     0.0000000325      -0.0000000006     9.9999776229    -7.5569016863     -76.3861061850     0.01  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861061850 a.u.
HOMO-LUMO GAP: 9.321 eV
CENTER OF MASS: {0.059399, 0.044402, -0.033624} ANGS
DIPOLE MOMENT: {1.782503, 1.312815, -0.921783} (|D| = 2.398016) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0009594147    -0.0012047470    -0.0015772429
    0.0001538323     0.0007823494     0.0003105310
   -0.0011132470     0.0004223976     0.0012667119
---------------------------------------------------
Net gradient:  5.995189e-12  1.814438e-12 -1.152707e-12
Net torque:    3.038986e-05  2.574581e-05  1.261470e-05

Total Dipole Moment: {0.701285, 0.516497, -0.362654} (|D| = 0.943445) a.u.


*** Displacement 7 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.505923      1.718388      0.518081
 H      1.147442     -0.499024     -1.379830

| Total AOs: 13    Total MOs: 13
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 8801 (2933 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
| Skip purify step
| THRESPDP set to 2.12e-04
|                 >>> SWITCHING TO GRID 1 <<<
|    1     0.0035327246     -76.3851969335     9.9992435230    -7.5561475662     -76.3851969335     0.01  
|    2     0.0004645109      -0.0009122252     9.9999782433    -7.5559915952     -76.3861091587     0.01  
|    3     0.0005396862      -0.0000000082     9.9999782418    -7.5565310130     -76.3861091668     0.01  
|    4     0.0000669204      -0.0000001936     9.9999782438    -7.5561541221     -76.3861093604     0.01  
|    5     0.0000025107      -0.0000000030     9.9999782435    -7.5561958507     -76.3861093634     0.01  
|    6     0.0000004524      +0.0000000000     9.9999782435    -7.5561971497     -76.3861093633     0.01  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861093633 a.u.
HOMO-LUMO GAP: 9.313 eV
CENTER OF MASS: {0.059547, 0.044402, -0.031274} ANGS
DIPOLE MOMENT: {1.783279, 1.311964, -0.928863} (|D| = 2.400858) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0002844803    -0.0007024085    -0.0001117271
    0.0002617378     0.0005303159     0.0000623185
    0.0000227426     0.0001720927     0.0000494086
---------------------------------------------------
Net gradient:  4.142938e-12  2.927091e-13  4.588191e-12
Net torque:    3.456762e-05  2.200051e-05  1.654260e-05

Total Dipole Moment: {0.701591, 0.516162, -0.365440} (|D| = 0.944563) a.u.


*** Displacement 8 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.495923      1.718388      0.518081
 H      1.147442     -0.499024     -1.379830

| Total AOs: 13    Total MOs: 13
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 8802 (2934 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
| Skip purify step
| THRESPDP set to 2.12e-04
|                 >>> SWITCHING TO GRID 1 <<<
|    1     0.0022792869     -76.3868043784    10.0004954005    -7.5567343422     -76.3868043784     0.01  
|    2     0.0004423784      +0.0006950662     9.9999779826    -7.5569185800     -76.3861093122     0.01  
|    3     0.0005075329      +0.0000000036     9.9999779856    -7.5563967121     -76.3861093085     0.01  
|    4     0.0000577949      -0.0000001733     9.9999779833    -7.5567498424     -76.3861094818     0.01  
|    5     0.0000032631      -0.0000000023     9.9999779833    -7.5567134480     -76.3861094842     0.01  
|    6     0.0000003755      -0.0000000015     9.9999779832    -7.5567126764     -76.3861094857     0.01  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861094857 a.u.
HOMO-LUMO GAP: 9.318 eV
CENTER OF MASS: {0.059251, 0.044402, -0.031274} ANGS
DIPOLE MOMENT: {1.775500, 1.316217, -0.929552} (|D| = 2.397685) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0002268848     0.0006237792     0.0001723550
   -0.0002352568    -0.0004810290    -0.0000527486
    0.0000083720    -0.0001427502    -0.0001196065
---------------------------------------------------
Net gradient:  6.321341e-12 -2.972181e-12 -4.255606e-12
Net torque:    3.196769e-05  2.330426e-05  1.613917e-05

Total Dipole Moment: {0.698530, 0.517836, -0.365711} (|D| = 0.943315) a.u.


*** Displacement 9 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.500923      1.723388      0.518081
 H      1.147442     -0.499024     -1.379830

| Total AOs: 13    Total MOs: 13
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 8801 (2933 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
| Skip purify step
| THRESPDP set to 2.12e-04
|                 >>> SWITCHING TO GRID 1 <<<
|    1     0.0052855414     -76.3847224547     9.9987443697    -7.5554492726     -76.3847224547     0.01  
|    2     0.0004602266      -0.0013819855     9.9999786377    -7.5553856079     -76.3861044402     0.01  
|    3     0.0005160789      -0.0000001391     9.9999786320    -7.5558767654     -76.3861045793     0.01  
|    4     0.0001432022      -0.0000001697     9.9999786348    -7.5554690611     -76.3861047489     0.01  
|    5     0.0000038620      -0.0000000125     9.9999786345    -7.5555597307     -76.3861047615     0.01  
|    6     0.0000008085      -0.0000000015     9.9999786345    -7.5555611843     -76.3861047630     0.01  
|    7     0.0000000242      +0.0000000002     9.9999786345    -7.5555615522     -76.3861047628     0.01  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861047628 a.u.
HOMO-LUMO GAP: 9.304 eV
CENTER OF MASS: {0.059399, 0.044550, -0.031274} ANGS
DIPOLE MOMENT: {1.777610, 1.315112, -0.930124} (|D| = 2.398864) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0004398805    -0.0020222991    -0.0007204686
    0.0005114546     0.0020841405     0.0007171942
   -0.0000715742    -0.0000618414     0.0000032744
---------------------------------------------------
Net gradient: -5.569617e-12 -1.014922e-11 -4.782297e-12
Net torque:    3.179841e-05  2.233977e-05  1.808196e-05

Total Dipole Moment: {0.699360, 0.517401, -0.365936} (|D| = 0.943778) a.u.


*** Displacement 10 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.500923      1.713388      0.518081
 H      1.147442     -0.499024     -1.379830

| Total AOs: 13    Total MOs: 13
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 3164 (1054 points/atom)
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 8801 (2933 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
| Skip purify step
| THRESPDP set to 2.12e-04
|                 >>> SWITCHING TO GRID 1 <<<
|    1     0.0083190500     -76.3881698061    10.0019080861    -7.5575459277     -76.3881698061     0.01  
|    2     0.0006013563      +0.0020654834     9.9999776324    -7.5575090774     -76.3861043227     0.01  
|    3     0.0005216537      -0.0000004191     9.9999776405    -7.5570390736     -76.3861047418     0.01  
|    4     0.0002352929      -0.0000001666     9.9999776375    -7.5575048012     -76.3861049085     0.01  
|    5     0.0000051705      -0.0000000395     9.9999776380    -7.5573561325     -76.3861049479     0.01  
|    6     0.0000009828      -0.0000000013     9.9999776380    -7.5573548020     -76.3861049492     0.01  
|    7     0.0000000319      +0.0000000006     9.9999776380    -7.5573543453     -76.3861049487     0.01  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861049487 a.u.
HOMO-LUMO GAP: 9.328 eV
CENTER OF MASS: {0.059399, 0.044254, -0.031274} ANGS
DIPOLE MOMENT: {1.781187, 1.313065, -0.928281} (|D| = 2.399682) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0003976143     0.0019762636     0.0007958755
   -0.0005001320    -0.0020678030    -0.0007223396
    0.0001025177     0.0000915394    -0.0000735359
---------------------------------------------------
Net gradient:  1.038341e-11  6.511736e-12  1.994548e-12
Net torque:    3.490064e-05  2.284669e-05  1.481433e-05

Total Dipole Moment: {0.700768, 0.516595, -0.365211} (|D| = 0.944100) a.u.


*** Displacement 11 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.500923      1.718388      0.523081
 H      1.147442     -0.499024     -1.379830

| Total AOs: 13    Total MOs: 13
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 8802 (2934 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
| Skip purify step
| THRESPDP set to 2.12e-04
|                 >>> SWITCHING TO GRID 1 <<<
|    1     0.0055007775     -76.3848031054     9.9986919615    -7.5560365050     -76.3848031054     0.01  
|    2     0.0003918060      -0.0013057794     9.9999778375    -7.5561594199     -76.3861088848     0.01  
|    3     0.0001543410      -0.0000002032     9.9999778336    -7.5562690137     -76.3861090880     0.01  
|    4     0.0001169436      -0.0000000180     9.9999778350    -7.5561063331     -76.3861091060     0.01  
|    5     0.0000029009      -0.0000000074     9.9999778347    -7.5561811534     -76.3861091134     0.01  
|    6     0.0000004973      -0.0000000007     9.9999778347    -7.5561804996     -76.3861091141     0.01  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861091141 a.u.
HOMO-LUMO GAP: 9.311 eV
CENTER OF MASS: {0.059399, 0.044402, -0.031126} ANGS
DIPOLE MOMENT: {1.779933, 1.313493, -0.924514} (|D| = 2.397530) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0000271711    -0.0005651174    -0.0002754049
    0.0000693208     0.0007437726     0.0003683509
   -0.0000421497    -0.0001786552    -0.0000929459
---------------------------------------------------
Net gradient: -4.435660e-14  1.642386e-12  4.020898e-12
Net torque:    3.200193e-05  2.309235e-05  1.516953e-05

Total Dipole Moment: {0.700274, 0.516764, -0.363729} (|D| = 0.943254) a.u.


*** Displacement 12 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.500923      1.718388      0.513081
 H      1.147442     -0.499024     -1.379830

| Total AOs: 13    Total MOs: 13
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 8800 (2933 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
| Skip purify step
| THRESPDP set to 2.12e-04
|                 >>> SWITCHING TO GRID 1 <<<
|    1     0.0026517162     -76.3866411197    10.0005971731    -7.5568164642     -76.3866411197     0.01  
|    2     0.0001781597      +0.0005320323     9.9999784003    -7.5566263901     -76.3861090874     0.01  
|    3     0.0002068091      -0.0000000462     9.9999784000    -7.5568619911     -76.3861091336     0.01  
|    4     0.0000723518      -0.0000000279     9.9999784007    -7.5566860932     -76.3861091615     0.01  
|    5     0.0000026657      -0.0000000035     9.9999784003    -7.5567309824     -76.3861091650     0.01  
|    6     0.0000002677      -0.0000000020     9.9999784003    -7.5567292600     -76.3861091670     0.01  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861091670 a.u.
HOMO-LUMO GAP: 9.320 eV
CENTER OF MASS: {0.059399, 0.044402, -0.031422} ANGS
DIPOLE MOMENT: {1.778854, 1.314692, -0.933894} (|D| = 2.401019) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0000265292     0.0004864466     0.0003334600
   -0.0000457736    -0.0006956778    -0.0003559414
    0.0000723029     0.0002092313     0.0000224814
---------------------------------------------------
Net gradient: -3.831273e-12  5.449708e-12 -9.018131e-12
Net torque:    3.462243e-05  2.206367e-05  1.776593e-05

Total Dipole Moment: {0.699850, 0.517236, -0.367419} (|D| = 0.944626) a.u.


*** Displacement 13 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.500923      1.718388      0.518081
 H      1.152442     -0.499024     -1.379830

| Total AOs: 13    Total MOs: 13
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 3166 (1055 points/atom)
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 8802 (2934 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
| Skip purify step
| THRESPDP set to 2.12e-04
|                 >>> SWITCHING TO GRID 1 <<<
|    1     0.0021825281     -76.3851182099     9.9990298108    -7.5557583955     -76.3851182099     0.01  
|    2     0.0002012110      -0.0009894615     9.9999786398    -7.5558118832     -76.3861076714     0.01  
|    3     0.0001907844      -0.0000000349     9.9999786394    -7.5559730578     -76.3861077063     0.01  
|    4     0.0000799151      -0.0000000195     9.9999786404    -7.5558080630     -76.3861077258     0.01  
|    5     0.0000026264      -0.0000000028     9.9999786401    -7.5558590742     -76.3861077286     0.01  
|    6     0.0000003030      -0.0000000008     9.9999786401    -7.5558595403     -76.3861077295     0.01  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861077295 a.u.
HOMO-LUMO GAP: 9.308 eV
CENTER OF MASS: {0.059547, 0.044402, -0.031274} ANGS
DIPOLE MOMENT: {1.781989, 1.314043, -0.926436} (|D| = 2.400099) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0009292390     0.0004123446     0.0011442281
    0.0000187163    -0.0000632257    -0.0000525228
    0.0009105227    -0.0003491188    -0.0010917052
---------------------------------------------------
Net gradient:  3.638250e-12  2.861449e-12 -2.275732e-12
Net torque:    3.081101e-05  2.336913e-05  1.389240e-05

Total Dipole Moment: {0.701083, 0.516980, -0.364485} (|D| = 0.944264) a.u.


*** Displacement 14 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.500923      1.718388      0.518081
 H      1.142442     -0.499024     -1.379830

| Total AOs: 13    Total MOs: 13
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 8801 (2933 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
| Skip purify step
| THRESPDP set to 2.12e-04
|                 >>> SWITCHING TO GRID 1 <<<
|    1     0.0054621649     -76.3875470309    10.0012374330    -7.5571583351     -76.3875470309     0.01  
|    2     0.0005172200      +0.0014395367     9.9999775871    -7.5572598188     -76.3861074942     0.02  
|    3     0.0005875960      -0.0000001426     9.9999775882    -7.5566916953     -76.3861076368     0.01  
|    4     0.0001470263      -0.0000002236     9.9999775859    -7.5571473679     -76.3861078605     0.01  
|    5     0.0000045324      -0.0000000181     9.9999775865    -7.5570541937     -76.3861078785     0.01  
|    6     0.0000007448      -0.0000000013     9.9999775865    -7.5570527977     -76.3861078798     0.01  
|    7     0.0000000389      +0.0000000005     9.9999775865    -7.5570524779     -76.3861078793     0.01  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861078793 a.u.
HOMO-LUMO GAP: 9.323 eV
CENTER OF MASS: {0.059251, 0.044402, -0.031274} ANGS
DIPOLE MOMENT: {1.776783, 1.314157, -0.931967} (|D| = 2.398443) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0008781301    -0.0004941138    -0.0010954690
    0.0000042416     0.0001109833     0.0000617946
   -0.0008823717     0.0003831305     0.0010336743
---------------------------------------------------
Net gradient:  7.050361e-12 -1.044377e-11 -9.090187e-12
Net torque:    3.612747e-05  2.177831e-05  1.905286e-05

Total Dipole Moment: {0.699035, 0.517025, -0.366661} (|D| = 0.943613) a.u.


*** Displacement 15 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.500923      1.718388      0.518081
 H      1.147442     -0.494024     -1.379830

| Total AOs: 13    Total MOs: 13
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 8802 (2934 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
| Skip purify step
| THRESPDP set to 2.12e-04
|                 >>> SWITCHING TO GRID 1 <<<
|    1     0.0014392647     -76.3856268737     9.9996452614    -7.5567115943     -76.3856268737     0.01  
|    2     0.0003651347      -0.0004819078     9.9999781118    -7.5565456767     -76.3861087815     0.01  
|    3     0.0004047535      +0.0000000108     9.9999781102    -7.5569739643     -76.3861087708     0.01  
|    4     0.0000341807      -0.0000001086     9.9999781116    -7.5566985439     -76.3861088793     0.01  
|    5     0.0000021063      -0.0000000018     9.9999781115    -7.5567197839     -76.3861088811     0.01  
|    6     0.0000003433      +0.0000000019     9.9999781115    -7.5567204383     -76.3861088792     0.01  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861088792 a.u.
HOMO-LUMO GAP: 9.321 eV
CENTER OF MASS: {0.059399, 0.044550, -0.031274} ANGS
DIPOLE MOMENT: {1.778999, 1.318380, -0.929558} (|D| = 2.401467) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0001815984    -0.0003981777    -0.0003719183
    0.0001689006    -0.0000531228    -0.0001901239
   -0.0003504990     0.0004513005     0.0005620422
---------------------------------------------------
Net gradient: -2.414526e-12  1.176979e-11  2.478935e-12
Net torque:    3.442887e-05  2.761476e-05  1.566251e-05

Total Dipole Moment: {0.699907, 0.518687, -0.365714} (|D| = 0.944803) a.u.


*** Displacement 16 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.500923      1.718388      0.518081
 H      1.147442     -0.504024     -1.379830

| Total AOs: 13    Total MOs: 13
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 8802 (2934 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
| Skip purify step
| THRESPDP set to 2.12e-04
|                 >>> SWITCHING TO GRID 1 <<<
|    1     0.0025992381     -76.3856205579     9.9993607168    -7.5560917487     -76.3856205579     0.01  
|    2     0.0002448655      -0.0004883723     9.9999781103    -7.5563404970     -76.3861089302     0.01  
|    3     0.0003245992      -0.0000000137     9.9999781130    -7.5559834238     -76.3861089438     0.01  
|    4     0.0000491908      -0.0000000762     9.9999781115    -7.5562178571     -76.3861090201     0.01  
|    5     0.0000019730      -0.0000000018     9.9999781116    -7.5561884073     -76.3861090219     0.01  
|    6     0.0000001717      -0.0000000004     9.9999781116    -7.5561895067     -76.3861090223     0.01  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861090223 a.u.
HOMO-LUMO GAP: 9.311 eV
CENTER OF MASS: {0.059399, 0.044254, -0.031274} ANGS
DIPOLE MOMENT: {1.779787, 1.309811, -0.928842} (|D| = 2.397081) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0002357665     0.0003246342     0.0004346241
   -0.0001459216     0.0001001994     0.0001978325
    0.0003816881    -0.0004248335    -0.0006324565
---------------------------------------------------
Net gradient: -1.711683e-12  2.385376e-12 -4.592515e-13
Net torque:    3.226477e-05  1.744024e-05  1.732584e-05

Total Dipole Moment: {0.700217, 0.515315, -0.365432} (|D| = 0.943077) a.u.


*** Displacement 17 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.500923      1.718388      0.518081
 H      1.147442     -0.499024     -1.374830

| Total AOs: 13    Total MOs: 13
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 3166 (1055 points/atom)
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 8801 (2933 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
| Skip purify step
| THRESPDP set to 2.12e-04
|                 >>> SWITCHING TO GRID 1 <<<
|    1     0.0046582349     -76.3871782461    10.0010655958    -7.5573047183     -76.3871782461     0.01  
|    2     0.0003220126      +0.0010715753     9.9999778942    -7.5571562756     -76.3861066708     0.01  
|    3     0.0000887743      -0.0000001467     9.9999778930    -7.5571620926     -76.3861068175     0.01  
|    4     0.0000280385      -0.0000000080     9.9999778931    -7.5571949186     -76.3861068255     0.01  
|    5     0.0000099759      -0.0000000010     9.9999778932    -7.5571710760     -76.3861068265     0.01  
|    6     0.0000004216      -0.0000000009     9.9999778931    -7.5571772463     -76.3861068274     0.01  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861068274 a.u.
HOMO-LUMO GAP: 9.325 eV
CENTER OF MASS: {0.059399, 0.044402, -0.031126} ANGS
DIPOLE MOMENT: {1.781968, 1.313419, -0.926477} (|D| = 2.399758) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
    0.0009595816    -0.0006784977    -0.0012711854
    0.0000961594     0.0000621767    -0.0000532565
   -0.0010557410     0.0006163210     0.0013244419
---------------------------------------------------
Net gradient: -6.532664e-13  7.543127e-12 -1.398325e-12
Net torque:    3.193216e-05  2.512624e-05  1.403494e-05

Total Dipole Moment: {0.701075, 0.516735, -0.364501} (|D| = 0.944130) a.u.


*** Displacement 18 ***
          Molecular Geometry (bohr)
 O      0.022531      0.017651     -0.012249
 H      0.500923      1.718388      0.518081
 H      1.147442     -0.499024     -1.384830

| Total AOs: 13    Total MOs: 13
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 3165 (1055 points/atom)
Setting up the DFT grid...
| time to set the grid = 0.00 s
DFT grid points: 8802 (2934 points/atom)

                      *** Start SCF Iterations ***

 Iter     DIIS Error       Energy change      Electrons        XC Energy           Energy        Time(s)
----------------------------------------------------------------------------------------------------------
| Skip purify step
| THRESPDP set to 2.12e-04
|                 >>> SWITCHING TO GRID 1 <<<
|    1     0.0066965998     -76.3844503384     9.9984100276    -7.5555728377     -76.3844503384     0.01  
|    2     0.0004909904      -0.0016557529     9.9999783479    -7.5556327115     -76.3861060913     0.01  
|    3     0.0003773516      -0.0000002942     9.9999783481    -7.5559621763     -76.3861063855     0.01  
|    4     0.0001920829      -0.0000000835     9.9999783496    -7.5556137325     -76.3861064691     0.01  
|    5     0.0000044436      -0.0000000238     9.9999783489    -7.5557356328     -76.3861064929     0.01  
|    6     0.0000006810      -0.0000000007     9.9999783489    -7.5557362964     -76.3861064936     0.01  
|    7     0.0000000389      +0.0000000002     9.9999783489    -7.5557366045     -76.3861064934     0.01  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861064934 a.u.
HOMO-LUMO GAP: 9.306 eV
CENTER OF MASS: {0.059399, 0.044402, -0.031422} ANGS
DIPOLE MOMENT: {1.776827, 1.314776, -0.931908} (|D| = 2.398792) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0009968211     0.0005930444     0.0013215666
   -0.0000728396    -0.0000147368     0.0000622657
    0.0010696606    -0.0005783076    -0.0013838323
---------------------------------------------------
Net gradient: -2.189298e-12  1.350410e-11 -2.842715e-12
Net torque:    3.493019e-05  2.007673e-05  1.895271e-05

Total Dipole Moment: {0.699052, 0.517269, -0.366638} (|D| = 0.943750) a.u.


Finished computing Hessian
Hessian has been written to disk

 *** Hessian Matrix (Hartree/Bohr^2) ***
             1          2          3          4          5          6
        ---------  ---------  ---------  ---------  ---------  ---------
   1  2.318802198540519e-01 4.199465367509909e-02 -1.955700106792808e-01 -5.113945738157097e-02 -8.373692623034013e-02 -6.761737081823708e-05
   2  4.199465367509909e-02 4.721303299914301e-01 2.322904728593943e-01 -1.326295815887563e-01 -3.998564428176377e-01 -1.051551654958202e-01
   3  -1.955700106792808e-01 2.322904728593943e-01 3.201412293873081e-01 -2.840570297707570e-02 -1.516306520635393e-01 -6.087767230249568e-02
   4  -5.113945738157097e-02 -1.326295815887563e-01 -2.840570297707570e-02 4.969945881539951e-02 1.011465724892748e-01 1.150807575860906e-02
   5  -8.373692623034013e-02 -3.998564428176377e-01 -1.516306520635393e-01 1.011465724892748e-01 4.151943480940284e-01 1.439492141453600e-01
   6  -6.761737081823708e-05 -1.051551654958202e-01 -6.087767230249568e-02 1.150807575860906e-02 1.439492141453600e-01 7.242922386594529e-02
   7  -1.807373628922229e-01 9.063799071699613e-02 2.239716022888321e-01 1.442259783504753e-03 -1.741504182351379e-02 -1.143850129209929e-02
   8  4.174090086274980e-02 -7.227745187786593e-02 -8.066008362348739e-02 3.148325483752595e-02 -1.533514800533962e-02 -3.879214160135127e-02
   9  1.956405138101888e-01 -1.271442033909505e-01 -2.592737897940548e-01 1.690069954530285e-02 7.686189989363353e-03 -1.154747667021665e-02

             7          8          9
        ---------  ---------  ---------
   1  -1.807373628922229e-01 4.174090086274980e-02 1.956405138101888e-01
   2  9.063799071699613e-02 -7.227745187786593e-02 -1.271442033909505e-01
   3  2.239716022888321e-01 -8.066008362348739e-02 -2.592737897940548e-01
   4  1.442259783504753e-03 3.148325483752595e-02 1.690069954530285e-02
   5  -1.741504182351379e-02 -1.533514800533962e-02 7.686189989363353e-03
   6  -1.143850129209929e-02 -3.879214160135127e-02 -1.154747667021665e-02
   7  1.792894414675806e-01 -7.322182268062405e-02 -2.125390577622900e-01
   8  -7.322182268062405e-02 8.761340817310945e-02 1.194563684906146e-01
   9  -2.125390577622900e-01 1.194563684906146e-01 2.708274258629185e-01


Dipole moment derivatives:

 Atom        dMuX/dX            dMuX/dY         dMuX/dZ (a.u.)
------  -----------------  -----------------  -----------------
    1      -0.5109147518       0.1717414445      -0.2447002125
    2       0.3060582589      -0.1407284189       0.0424475937
    3       0.2048219908      -0.0310170777       0.2022522304

 Atom        dMuY/dX            dMuY/dY         dMuY/dZ (a.u.)
------  -----------------  -----------------  -----------------
    1       0.1718370356      -0.4176800109       0.1006231474
    2      -0.1673615459       0.0805378747      -0.0471937468
    3      -0.0044807216       0.3371340525      -0.0533701600

 Atom        dMuZ/dX            dMuZ/dY         dMuZ/dZ (a.u.)
------  -----------------  -----------------  -----------------
    1      -0.2446796956       0.1006719326      -0.5826424442
    2       0.0271132886      -0.0725111237       0.3690040897
    3       0.2176061164      -0.0281659672       0.2136913440

*** Vibrational Frequency Analysis ***

Vibrational Frequencies Before Projection of Rotation/Translation
  1        111.45548148248214i
  2          0.61823144235393i
  3          0.01383907458032i
  4          0.08727923169452
  5         64.38471105852939
  6         99.57761193946774
  7       1617.99968038051270
  8       3607.65148411696782
  9       3774.19096406880044

Remove Rotational and Translational Modes

Center of Mass at: 0.112247724181 0.083907676374 -0.059099620132

Failed to create inertia tensor file.
Failed to create output file to save moments of inertia!
Translational-Rotational degrees of freedom:   6
Point Group Symmetry:        C2v
Rotational symmetry number:  3
Coordinates of molecule in Eckart frame: 
O       0.0000012854      0.1209713119     -0.0000000000
H       1.4947277247     -0.9599586262      0.0000000000
H      -1.4947481245     -0.9599438741     -0.0000000000
Vibrational Frequencies/Thermochemical Analysis After Removing Rotation and Translation
Temperature (Kelvin):     300.00
Mode      Eigenvalue(AU)      Frequency(cm-1)    Intensity(km/mol)          Vib.Temp(K)              ZPE(AU)       Vib.Energy(AU)             -T*S(AU)
  1         0.3147546924      1617.9916111029        68.1538632357      2327.8425114462         0.0036860562         0.0000031469        -0.0000035523
  2         0.7018114286      3607.6507562012         4.4585768960      5190.4118285331         0.0082188334         0.0000000005        -0.0000000005
  3         0.7342090913      3774.1904384752         8.7460432235      5430.0163787545         0.0085982387         0.0000000002        -0.0000000003


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

Temperature         = 300.00 K
Pressure            = 1.0 atm
Total Mass          = 18.010564714000000919 AMU

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

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

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

Summary of thermal and non-thermal (ZPE) contributions to inner energy, U:
Vibrational zero point energy (ZPE)                     = 0.020503128349364737 AU =    12.85730266 kcal/mol
Thermal vibrational energy (Evib)                       = 0.000003147619834859 AU =     0.00197384 kcal/mol
Thermal rotational energy (Erot) of linear molecule     = 0.000949443153306380 AU =     0.59578470 kcal/mol
Thermal rotational energy (Erot) of non-linear molecule = 0.001424164729959570 AU =     0.89367705 kcal/mol
Thermal translational energy (Etrans)                   = 0.001424164729959570 AU =     0.89367705 kcal/mol


Summary of total thermal and non-thermal corrections for a linear molecule:
Total thermal (Evib+Erot+Etrans) correction             = 0.002376755503100808 AU =     1.49143559 kcal/mol
Total non-thermal (ZPE) correction                      = 0.020503128349364737 AU =    12.85730266 kcal/mol
--------------------------------------------------------------------------------------------
Total correction                                        = 0.022879883852465546 AU =    14.34873826 kcal/mol


Summary of total thermal and non-thermal corrections for a non-linear molecule:
Total thermal (Evib+Erot+Etrans) correction             = 0.002851477079753998 AU =     1.78932794 kcal/mol
Total non-thermal (ZPE) correction                      = 0.020503128349364737 AU =    12.85730266 kcal/mol
--------------------------------------------------------------------------------------------
Total correction                                        = 0.023354605429118734 AU =    14.64663061 kcal/mol


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

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

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

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

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

Electronic entropy (T*Selec)                            = 0.000000000000000000 AU =     0.00000000 kcal/mol
Vibrational entropy (T*Svib)                            = 0.000003550751562948 AU =     0.00222813 kcal/mol
Translational entropy (T*Strans)                        = 0.016549855016025808 AU =    10.38519303 kcal/mol
Rotational entropy (T*Srot)                             = 0.005812376747325983 AU =     3.64732225 kcal/mol
--------------------------------------------------------------------------------------------
Total entropy correction (T*S)                          = 0.022365782514914740 AU =    14.03474342 kcal/mol


List of rotational entropy corrections for symmetry numbers, sn=1 to 20, 24, and 60, is given below:
sn = 1           T*Srot =     3.64732225 kcal/mol          T*S =    14.03474342 kcal/mol
sn = 2           T*Srot =     3.23435577 kcal/mol          T*S =    13.62177693 kcal/mol
sn = 3           T*Srot =     2.99278586 kcal/mol          T*S =    13.38020703 kcal/mol
sn = 4           T*Srot =     2.82138928 kcal/mol          T*S =    13.20881045 kcal/mol
sn = 5           T*Srot =     2.68844377 kcal/mol          T*S =    13.07586493 kcal/mol
sn = 6           T*Srot =     2.57981937 kcal/mol          T*S =    12.96724054 kcal/mol
sn = 7           T*Srot =     2.48797876 kcal/mol          T*S =    12.87539992 kcal/mol
sn = 8           T*Srot =     2.40842280 kcal/mol          T*S =    12.79584396 kcal/mol
sn = 9           T*Srot =     2.33824947 kcal/mol          T*S =    12.72567063 kcal/mol
sn = 10          T*Srot =     2.27547728 kcal/mol          T*S =    12.66289845 kcal/mol
sn = 11          T*Srot =     2.21869294 kcal/mol          T*S =    12.60611410 kcal/mol
sn = 12          T*Srot =     2.16685289 kcal/mol          T*S =    12.55427405 kcal/mol
sn = 13          T*Srot =     2.11916467 kcal/mol          T*S =    12.50658583 kcal/mol
sn = 14          T*Srot =     2.07501227 kcal/mol          T*S =    12.46243344 kcal/mol
sn = 15          T*Srot =     2.03390738 kcal/mol          T*S =    12.42132854 kcal/mol
sn = 16          T*Srot =     1.99545631 kcal/mol          T*S =    12.38287748 kcal/mol
sn = 17          T*Srot =     1.95933709 kcal/mol          T*S =    12.34675825 kcal/mol
sn = 18          T*Srot =     1.92528298 kcal/mol          T*S =    12.31270415 kcal/mol
sn = 19          T*Srot =     1.89307056 kcal/mol          T*S =    12.28049172 kcal/mol
sn = 20          T*Srot =     1.86251080 kcal/mol          T*S =    12.24993196 kcal/mol
sn = 24          T*Srot =     1.75388640 kcal/mol          T*S =    12.14130757 kcal/mol
sn = 60          T*Srot =     1.20797440 kcal/mol          T*S =    11.59539557 kcal/mol


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

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

Total correction (G-Eelec) for a linear molecule        = 0.001449825670814866 AU =     0.90977954 kcal/mol
Total correction (G-Eelec) for a non-linear molecule    = 0.001924547247468052 AU =     1.20767189 kcal/mol


| Total processing time: 2.06 sec 

| Job finished: Mon Oct 19 23:41:29 2026

