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 04:08:52 2023
 On fc72bc6dad69 (available memory: 32554 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: 24
  AVAILABLE: 976
**************************************************************

Jobname: caffeine
Scratch directory: ./scr.caffeine
Random number seed: 493141829

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

********************************************
**** 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


Basis set:       6-31g
Total atoms:     24
Total charge:    0
Total electrons: 102 (51-alpha, 51-beta)
Number electrons modeled by ECPs: 0
Total orbitals:  146
Total AO shells: 90 (62 S-shells; 28 P-shells; 0 D-shells; 0 F-shells; 0 G-shells)
Spin multiplicity: 1
Nuclear repulsion energy (QM atoms): 925.523405089527 a.u.

Setting up the DFT grid...
time to set the grid = 0.01 s
DFT grid points: 23557 (981 points/atom)
Setting up the DFT grid...
time to set the grid = 0.03 s
DFT grid points: 66011 (2750 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     0.4716384335    -676.1227601334   101.9990663703   -71.9023874288    -676.1227601334     0.21  
                >>> SWITCHING TO GRID 0 <<<
   2     0.8634280683      +1.6690789841   101.9957894836   -76.1965396290    -674.4536811493     0.12  
   3     0.3685936636      -4.5826932854   101.9977060897   -75.4055326369    -679.0363744347     0.12  
   4     0.1057126567      -1.0355049702   101.9965914809   -74.2616531772    -680.0718794049     0.12  
   5     0.0970286181      -0.0421830945   101.9967326879   -74.5061250588    -680.1140624994     0.11  
   6     0.0257061672      -0.0277065789   101.9968178510   -74.5165085116    -680.1417690783     0.11  
   7     0.0073637861      -0.0021214362   101.9968013483   -74.5067852577    -680.1438905145     0.11  
                >>> SWITCHING TO GRID 1 <<<
   8     0.0019331491      -0.0014515620   101.9995238722   -74.5041113718    -680.1453420766     0.18  
THRESPDP set to 3.56e-03
   9     0.0007134052      +0.0000035297   101.9995259534   -74.5061680210    -680.1453385469     0.43  
  10     0.0003434343      -0.0000038433   101.9995257597   -74.5064676062    -680.1453423902     0.36  
  11     0.0001392413      -0.0000002350   101.9995258326   -74.5064915898    -680.1453426251     0.41  
  12     0.0000519061      -0.0000001656   101.9995257946   -74.5064351171    -680.1453427908     0.41  
  13     0.0000202055      -0.0000000651   101.9995257982   -74.5064125238    -680.1453428559     0.41  
----------------------------------------------------------------------------------------------------------
FINAL ENERGY: -680.1453428559 a.u.
HOMO-LUMO GAP: 5.075 eV
CENTER OF MASS: {-0.033202, 0.028190, 0.000047} ANGS
DIPOLE MOMENT: {3.676253, -0.301424, 0.000443} (|D| = 3.688589) DEBYE

Running Mulliken population analysis...


Gradient units are Hartree/Bohr
---------------------------------------------------
        dE/dX            dE/dY            dE/dZ
   -0.0027556954    -0.0383229638     0.0000420531
    0.0092623711    -0.0018411177     0.0000132520
    0.0060595033    -0.0181530205     0.0000540354
   -0.0248832858     0.0100861343    -0.0000055429
   -0.0073723976     0.0047539295     0.0000970834
    0.0183934862     0.0195032976    -0.0000102830
    0.0118731902    -0.0065120943     0.0000417644
    0.0230149612     0.0140907940    -0.0000196014
    0.0054623265     0.0383403113    -0.0001376433
   -0.0261084937    -0.0032217398    -0.0000694864
   -0.0197410590    -0.0088425162     0.0000094621
    0.0006240535     0.0095965187    -0.0000083290
   -0.0033976872    -0.0096027254    -0.0000071007
    0.0192649847    -0.0003004125    -0.0000207558
    0.0026288768    -0.0016107423     0.0000050651
   -0.0006730478     0.0023432321    -0.0020739172
   -0.0028407626    -0.0074904487     0.0000077725
   -0.0006749384     0.0023440655     0.0020780610
    0.0015282959     0.0003929277     0.0000018356
   -0.0030804706    -0.0046068943    -0.0035988921
   -0.0030854975    -0.0046109791     0.0036040234
   -0.0067750261     0.0074798652    -0.0000026833
    0.0016434089    -0.0019167997     0.0014402283
    0.0016329015    -0.0018986239    -0.0014404005
---------------------------------------------------
Net gradient: -1.807562e-09 -2.290472e-09  6.477239e-10
Net torque:    6.915357e-06 -7.434240e-06 -2.355916e-03

Writing out molden info
Total processing time: 3.84 sec 

 Job finished: Thu Mar 23 04:08:59 2023

