Startfile from command line: tc.in


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


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


 Job started   Thu Mar 23 01:50:38 2023
 On 45cb517706d1 (available memory: 34670 MB)

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

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

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

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


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

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

Jobname: water
Scratch directory: ./scr.water
Random number seed: 247654822

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

********************************************
**** SINGLE POINT GRADIENT CALCULATIONS ****
********************************************
SCF:   Initial guess is taken from previous step
Starting TensorBox...
TeraChem will select linear algebra engine
Using cuSolver for matrix diagonalization

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

****** QM coordinates ******
O         0.0119228928         0.0093402642        -0.0064820105  
H         0.2650769983         0.9093318768         0.2741564484  
H         0.6072002355        -0.2640720907        -0.7301744291  

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): 9.008364575823 a.u.

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     0.7768786221     -75.9505552353     9.9999746400    -7.2429534108     -75.9505552353     0.02  
                >>> SWITCHING TO GRID 0 <<<
   2     0.5196206001      -0.2399707077    10.0000926948    -7.9090236174     -76.1905259431     0.01  
   3     0.1633836908      -0.1796179572     9.9999826706    -7.4641181845     -76.3701439003     0.02  
   4     0.0046062334      -0.0160051644    10.0000057498    -7.5539328067     -76.3861490647     0.02  
THRESPDP set to 9.02e-02
                >>> SWITCHING TO GRID 1 <<<
   5     0.0009671481      +0.0000394250     9.9999780526    -7.5559305145     -76.3861096397     0.02  
   6     0.0000422137      -0.0000006739     9.9999780483    -7.5564831713     -76.3861103136     0.02  
   7     0.0000017390      +0.0000004048     9.9999780571    -7.5564572152     -76.3861099088     0.02  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -76.3861099088 a.u.
WARNING: Final energy is higher than the lowest energy by   3.9156e-05.
HOMO-LUMO GAP: 9.316 eV
CENTER OF MASS: {0.059399, 0.044402, -0.031274} ANGS
DIPOLE MOMENT: {1.779399, 1.314100, -0.929203} (|D| = 2.399279) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0000269528    -0.0000388595     0.0000306421
    0.0000115012     0.0000239264     0.0000042012
    0.0000154480     0.0000149307    -0.0000348414
---------------------------------------------------
Net gradient: -3.579281e-09 -2.489212e-09  1.882070e-09
Net torque:    3.287688e-05  2.215678e-05  1.666285e-05

Writing out molden info
Total processing time: 0.16 sec 

 Job finished: Thu Mar 23 01:50:41 2023

