diff --git a/Vanilla/3,4-Dihydroxybenzaldehyd/orca.inp b/Vanilla/3,4-Dihydroxybenzaldehyd/orca.inp index eac0123..fda744c 100644 --- a/Vanilla/3,4-Dihydroxybenzaldehyd/orca.inp +++ b/Vanilla/3,4-Dihydroxybenzaldehyd/orca.inp @@ -1,5 +1,5 @@ !PBE D4 DEF2-SVP OPT -%PAL NPROCS 4 END +%PAL NPROCS 10 END * xyzfile 0 1 orca.xyz diff --git a/Vanilla/3,4-Dihydroxybenzaldehyd/orca_nmr.inp b/Vanilla/3,4-Dihydroxybenzaldehyd/orca_nmr.inp index ed329f4..d403bf1 100644 --- a/Vanilla/3,4-Dihydroxybenzaldehyd/orca_nmr.inp +++ b/Vanilla/3,4-Dihydroxybenzaldehyd/orca_nmr.inp @@ -1,5 +1,5 @@ -!TPSS pcSseg-3 autoaux tightscf NMR +!TPSS pcSseg-3 autoaux tightscf NMR -%PAL NPROCS 4 END +%PAL NPROCS 10 END *xyzfile 0 1 orca_opt.xyz diff --git a/Vanilla/3,4-Dihydroxybenzaldehyd/orca_nmr.out b/Vanilla/3,4-Dihydroxybenzaldehyd/orca_nmr.out index 9a7793c..74144bf 100644 --- a/Vanilla/3,4-Dihydroxybenzaldehyd/orca_nmr.out +++ b/Vanilla/3,4-Dihydroxybenzaldehyd/orca_nmr.out @@ -51,9 +51,9 @@ ######################################################### - Program Version 6.1.1 - RELEASE - - (GIT: $487d211c$) - ($2025-11-21 10:33:24 +0100$) + Program Version 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): @@ -165,16 +165,16 @@ interface, adapt or use parts of their codes: LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices - BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED - Core in use : Haswell + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** - * Starting time: Tue Jul 14 14:11:41 2026 - * Host name: kseng-Akoya-P5320-E-MD8875-2431 - * Process ID: 74355 - * Working dir.: /home/kseng/Masterthesis/nmr-project/Vanilla/3,4-Dihydroxybenzaldehyd + * Starting time: Thu Jul 16 11:42:03 2026 + * Host name: algochem-pc1 + * Process ID: 10046 + * Working dir.: /home/kilian/NMRProject/Vanilla/3,4-Dihydroxybenzaldehyd *********************************** @@ -222,9 +222,9 @@ NOTE: Magnetic properties with GIAOs requested for meta-GGA functional INPUT FILE ================================================================================ NAME = orca_nmr.inp -| 1> !TPSS pcSseg-3 autoaux tightscf NMR +| 1> !TPSS pcSseg-3 autoaux tightscf NMR | 2> -| 3> %PAL NPROCS 4 END +| 3> %PAL NPROCS 10 END | 4> | 5> *xyzfile 0 1 orca_opt.xyz | 6> @@ -238,83 +238,83 @@ NAME = orca_nmr.inp --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- - O -2.910521 -0.398302 -0.222661 - C -1.515776 -0.342989 -0.146898 - C -0.739792 -1.466805 0.064326 - C 0.636372 -1.412144 0.139075 - C 1.265810 -0.169243 -0.005078 - C 2.737569 -0.072590 0.069265 - O 3.295908 1.064668 -0.063716 - C 0.521664 0.974759 -0.217344 - C -0.870747 0.877494 -0.286829 - O -1.605308 2.040474 -0.501300 - H -3.497447 0.008311 0.508838 - H -1.245858 -2.434069 0.175530 - H 1.217554 -2.319543 0.306898 - H 3.302301 -0.980895 0.236245 - H 1.035396 1.923210 -0.325342 - H -1.627126 2.707665 0.268992 + O -2.901107 -0.516925 0.014877 + C -1.554445 -0.417131 0.018622 + C -0.746054 -1.561417 0.110896 + C 0.647893 -1.429232 0.112303 + C 1.246837 -0.157587 0.021780 + C 2.715112 -0.011057 0.023231 + O 3.311932 1.053959 -0.050869 + C 0.434785 0.998108 -0.071372 + C -0.948367 0.871045 -0.073112 + O -1.847214 1.902543 -0.158109 + H -3.250413 0.397192 -0.055969 + H -1.236161 -2.543073 0.180493 + H 1.287639 -2.323170 0.184463 + H 3.276076 -0.992237 0.101080 + H 0.933887 1.978757 -0.141086 + H -1.370400 2.750226 -0.217228 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z - 0 O 8.0000 0 15.999 -5.500088 -0.752682 -0.420768 - 1 C 6.0000 0 12.011 -2.864402 -0.648155 -0.277597 - 2 C 6.0000 0 12.011 -1.398004 -2.771860 0.121559 - 3 C 6.0000 0 12.011 1.202569 -2.668565 0.262814 - 4 C 6.0000 0 12.011 2.392034 -0.319823 -0.009596 - 5 C 6.0000 0 12.011 5.173256 -0.137175 0.130892 - 6 O 8.0000 0 15.999 6.228363 2.011931 -0.120406 - 7 C 6.0000 0 12.011 0.985802 1.842028 -0.410721 - 8 C 6.0000 0 12.011 -1.645473 1.658223 -0.542028 - 9 O 8.0000 0 15.999 -3.033592 3.855937 -0.947320 - 10 H 1.0000 0 1.008 -6.609217 0.015706 0.961564 - 11 H 1.0000 0 1.008 -2.354330 -4.599724 0.331704 - 12 H 1.0000 0 1.008 2.300844 -4.383301 0.579953 - 13 H 1.0000 0 1.008 6.240445 -1.853623 0.446438 - 14 H 1.0000 0 1.008 1.956615 3.634340 -0.614807 - 15 H 1.0000 0 1.008 -3.074823 5.116745 0.508321 + 0 O 8.0000 0 15.999 -5.482298 -0.976847 0.028113 + 1 C 6.0000 0 12.011 -2.937475 -0.788263 0.035190 + 2 C 6.0000 0 12.011 -1.409838 -2.950651 0.209563 + 3 C 6.0000 0 12.011 1.224340 -2.700857 0.212222 + 4 C 6.0000 0 12.011 2.356180 -0.297796 0.041158 + 5 C 6.0000 0 12.011 5.130818 -0.020895 0.043900 + 6 O 8.0000 0 15.999 6.258644 1.991694 -0.096128 + 7 C 6.0000 0 12.011 0.821625 1.886151 -0.134874 + 8 C 6.0000 0 12.011 -1.792154 1.646037 -0.138162 + 9 O 8.0000 0 15.999 -3.490729 3.595285 -0.298783 + 10 H 1.0000 0 1.008 -6.142390 0.750584 -0.105766 + 11 H 1.0000 0 1.008 -2.336006 -4.805712 0.341082 + 12 H 1.0000 0 1.008 2.433285 -4.390155 0.348585 + 13 H 1.0000 0 1.008 6.190886 -1.875056 0.191014 + 14 H 1.0000 0 1.008 1.764791 3.739309 -0.266614 + 15 H 1.0000 0 1.008 -2.589681 5.197174 -0.410501 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 1.397895981525 0.00000000 0.00000000 - C 2 1 0 1.381929501924 122.43634027 0.00000000 - C 3 2 1 1.379276111886 122.43282537 180.00037706 - C 4 3 2 1.400633849032 118.55294794 0.00000000 - C 5 4 3 1.476801692218 120.05007434 180.00023801 - O 6 5 4 1.273884666619 119.33879537 179.99885873 - C 5 4 3 1.381141086231 120.57795895 0.00000000 - C 2 1 3 1.387523639039 119.54910475 180.00029236 - O 9 2 1 1.392156655324 120.33519891 0.00000000 - H 1 2 3 1.022206949813 121.22210827 110.98624209 - H 3 2 1 1.097300675142 118.25336093 0.00000000 - H 4 3 2 1.090554914552 120.46993472 179.99980482 - H 6 5 4 1.082507517410 118.21342175 0.00000000 - H 8 5 4 1.084040329152 118.99122508 180.00027963 - H 10 9 2 1.019298592596 116.21098261 110.13256367 + C 1 0 0 1.350359733443 0.00000000 0.00000000 + C 2 1 0 1.404065863752 120.93913508 0.00000000 + C 3 2 1 1.400201090088 119.75596101 179.98543440 + C 4 3 2 1.408548662521 120.56300205 0.00000000 + C 5 4 3 1.475569253517 120.84435464 179.97671553 + O 6 5 4 1.223087896537 124.88700969 180.05156923 + C 5 4 3 1.415534061347 119.82655046 0.00000000 + C 8 5 4 1.388977137563 119.77934136 0.00000000 + O 9 8 5 1.370816743194 125.74606901 180.02255442 + H 1 2 3 0.981144090866 106.64202822 179.97566490 + H 3 2 1 1.099407620582 118.37157374 0.00000000 + H 4 3 2 1.101638397098 120.10516830 179.99957168 + H 6 5 4 1.132896848127 114.00230886 0.03779841 + H 8 5 4 1.102558528787 118.07569073 180.01200320 + H 10 9 8 0.974378322443 109.72593951 359.95037981 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 2.641640568791 0.00000000 0.00000000 - C 2 1 0 2.611468295023 122.43634027 0.00000000 - C 3 2 1 2.606454114523 122.43282537 180.00037706 - C 4 3 2 2.646814388570 118.55294794 0.00000000 - C 5 4 3 2.790750752404 120.05007434 180.00023801 - O 6 5 4 2.407293146111 119.33879537 179.99885873 - C 5 4 3 2.609978405284 120.57795895 0.00000000 - C 2 1 3 2.622039682125 119.54910475 180.00029236 - O 9 2 1 2.630794814078 120.33519891 0.00000000 - H 1 2 3 1.931691187338 121.22210827 110.98624209 - H 3 2 1 2.073597762586 118.25336093 0.00000000 - H 4 3 2 2.060850122506 120.46993472 179.99980482 - H 6 5 4 2.045642745816 118.21342175 0.00000000 - H 8 5 4 2.048539340224 118.99122508 180.00027963 - H 10 9 2 1.926195188699 116.21098261 110.13256367 + C 1 0 0 2.551810078483 0.00000000 0.00000000 + C 2 1 0 2.653299956478 120.93913508 0.00000000 + C 3 2 1 2.645996592684 119.75596101 179.98543440 + C 4 3 2 2.661771218466 120.56300205 0.00000000 + C 5 4 3 2.788421780783 120.84435464 179.97671553 + O 6 5 4 2.311301162169 124.88700969 180.05156923 + C 5 4 3 2.674971709183 119.82655046 0.00000000 + C 8 5 4 2.624786396272 119.77934136 0.00000000 + O 9 8 5 2.590468224431 125.74606901 180.02255442 + H 1 2 3 1.854093629652 106.64202822 179.97566490 + H 3 2 1 2.077579312446 118.37157374 0.00000000 + H 4 3 2 2.081794869127 120.10516830 179.99957168 + H 6 5 4 2.140864780943 114.00230886 0.03779841 + H 8 5 4 2.083533666027 118.07569073 180.01200320 + H 10 9 8 1.841308180246 109.72593951 359.95037981 --------------------- BASIS SET INFORMATION @@ -442,8 +442,2124 @@ Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 -ORCA finished by error termination in Startup -Calling Command: mpirun -np 4 /home/kseng/orca_6_1_1/orca_startup_mpi orca_nmr.int.tmp orca_nmr -[file orca_tools/qcmsg.cpp, line 394]: - .... aborting the run + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 16 +Number of basis functions ... 918 +Number of shells ... 266 +Maximum angular momentum ... 4 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 4109 + # of shells in Aux-J ... 925 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 4109 + # of shells in Aux-JK ... 925 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 4109 + # of shells in Aux-C ... 925 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 266 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 35511 +Shell pairs after pre-screening ... 27963 +Total number of primitive shell pairs ... 89769 +Primitive shell pairs kept ... 51876 + la=0 lb=0: 2384 shell pairs + la=1 lb=0: 6220 shell pairs + la=1 lb=1: 4066 shell pairs + la=2 lb=0: 3176 shell pairs + la=2 lb=1: 4140 shell pairs + la=2 lb=2: 1090 shell pairs + la=3 lb=0: 1552 shell pairs + la=3 lb=1: 1998 shell pairs + la=3 lb=2: 1025 shell pairs + la=3 lb=3: 258 shell pairs + la=4 lb=0: 611 shell pairs + la=4 lb=1: 789 shell pairs + la=4 lb=2: 413 shell pairs + la=4 lb=3: 196 shell pairs + la=4 lb=4: 45 shell pairs + +Checking whether 4 symmetric matrices of dimension 918 fit in memory +:Max Core in MB = 4096.00 + MB in use = 43.62 + MB left = 4052.38 + MB needed = 12.87 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.4 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.4 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.4 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.774780298724 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.010e-06 +Time for diagonalization ... 0.098 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.045 sec +Total time needed ... 0.148 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 83505 +Total number of batches ... 1312 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5219 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 2.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 80.3 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... TPSS + Correlation Functional Correlation .... TPSS + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 5.000000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 4109 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 72 + Basis Dimension Dim .... 918 + Nuclear Repulsion ENuc .... 487.7747802987 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.1 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 71.996361766 + EX = -61.999737409 + EC = -2.413087859 + EX+EC = -64.412825267 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.6 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 1.1 sec +Maximum memory used throughout the entire GUESS-calculation: 75.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -496.0851260618343304 0.00e+00 1.49e-03 4.19e-02 2.66e-01 0.700 2.7 + 2 -496.2039041459415785 -1.19e-01 1.01e-03 2.63e-02 8.08e-02 0.700 2.7 + ***Turning on AO-DIIS*** + 3 -496.2411959756406077 -3.73e-02 6.17e-04 1.34e-02 2.42e-02 0.700 2.5 + 4 -496.2661900777994788 -2.50e-02 1.38e-03 2.80e-02 1.48e-02 0.000 2.4 + 5 -496.3233594803501774 -5.72e-02 2.14e-04 4.59e-03 6.99e-03 0.000 2.5 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -496.3239155192122780 -5.56e-04 1.16e-04 2.63e-03 2.16e-03 2.6 + *** Restarting incremental Fock matrix formation *** + 7 -496.3239613533205556 -4.58e-05 1.01e-04 2.73e-03 5.14e-04 2.5 + 8 -496.3239378186291333 2.35e-05 2.67e-05 5.34e-04 1.38e-03 2.1 + 9 -496.3239705416870038 -3.27e-05 2.33e-05 5.57e-04 1.06e-04 2.1 + 10 -496.3239699002410816 6.41e-07 4.10e-06 1.26e-04 1.82e-04 2.1 + 11 -496.3239710607713278 -1.16e-06 1.04e-05 2.88e-04 8.20e-05 2.0 + 12 -496.3239709764484360 8.43e-08 3.57e-06 8.83e-05 1.34e-04 2.0 + 13 -496.3239711400244687 -1.64e-07 5.15e-06 1.21e-04 2.22e-05 2.0 + 14 -496.3239710909430187 4.91e-08 2.51e-06 5.94e-05 3.46e-05 2.0 + 15 -496.3239712362430964 -1.45e-07 1.57e-06 2.95e-05 6.69e-06 1.9 + 16 -496.3239712735449984 -3.73e-08 1.10e-06 2.75e-05 1.09e-05 1.9 + 17 -496.3239712000394093 7.35e-08 1.94e-06 5.18e-05 2.95e-06 1.8 + 18 -496.3239712012430118 -1.20e-09 1.16e-06 3.04e-05 4.25e-06 1.8 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 18 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -496.32397126325191 Eh -13505.66187 eV + +Components: +Nuclear Repulsion : 487.77478029872395 Eh 13273.02656 eV +Electronic Energy : -984.09875156197586 Eh -26778.68843 eV +One Electron Energy: -1642.38105617363931 Eh -44691.46061 eV +Two Electron Energy: 658.28230461166345 Eh 17912.77218 eV + +Virial components: +Potential Energy : -990.49519257298084 Eh -26952.74444 eV +Kinetic Energy : 494.17122130972894 Eh 13447.08257 eV +Virial Ratio : 2.00435628353229 + +DFT components: +N(Alpha) : 36.000048535494 electrons +N(Beta) : 36.000048535494 electrons +N(Total) : 72.000097070987 electrons +E(X) : -63.636633911356 Eh +E(C) : -2.428009849348 Eh +E(XC) : -66.064643760704 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.2036e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.0428e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1581e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.1570e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.2461e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.0121e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.948978 -515.6279 + 1 2.0000 -18.937735 -515.3220 + 2 2.0000 -18.872889 -513.5574 + 3 2.0000 -10.075079 -274.1568 + 4 2.0000 -10.073259 -274.1073 + 5 2.0000 -10.069550 -274.0064 + 6 2.0000 -10.015700 -272.5411 + 7 2.0000 -10.015224 -272.5281 + 8 2.0000 -10.011645 -272.4307 + 9 2.0000 -10.009404 -272.3697 + 10 2.0000 -1.036049 -28.1923 + 11 2.0000 -1.008306 -27.4374 + 12 2.0000 -0.965251 -26.2658 + 13 2.0000 -0.807344 -21.9689 + 14 2.0000 -0.713421 -19.4132 + 15 2.0000 -0.707156 -19.2427 + 16 2.0000 -0.615140 -16.7388 + 17 2.0000 -0.603195 -16.4138 + 18 2.0000 -0.534442 -14.5429 + 19 2.0000 -0.520708 -14.1692 + 20 2.0000 -0.515230 -14.0201 + 21 2.0000 -0.456989 -12.4353 + 22 2.0000 -0.426000 -11.5920 + 23 2.0000 -0.412691 -11.2299 + 24 2.0000 -0.410812 -11.1788 + 25 2.0000 -0.404058 -10.9950 + 26 2.0000 -0.383539 -10.4366 + 27 2.0000 -0.364610 -9.9216 + 28 2.0000 -0.360669 -9.8143 + 29 2.0000 -0.353116 -9.6088 + 30 2.0000 -0.350198 -9.5294 + 31 2.0000 -0.325242 -8.8503 + 32 2.0000 -0.305316 -8.3081 + 33 2.0000 -0.236685 -6.4405 + 34 2.0000 -0.216722 -5.8973 + 35 2.0000 -0.211949 -5.7674 + 36 0.0000 -0.091956 -2.5023 + 37 0.0000 -0.047538 -1.2936 + 38 0.0000 -0.033297 -0.9061 + 39 0.0000 0.000752 0.0205 + 40 0.0000 0.003651 0.0994 + 41 0.0000 0.004609 0.1254 + 42 0.0000 0.026057 0.7091 + 43 0.0000 0.035685 0.9710 + 44 0.0000 0.049387 1.3439 + 45 0.0000 0.051940 1.4134 + 46 0.0000 0.059960 1.6316 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.328959 + 1 C : 0.228396 + 2 C : -0.248601 + 3 C : -0.112346 + 4 C : -0.034402 + 5 C : 0.236823 + 6 O : -0.402593 + 7 C : -0.102555 + 8 C : 0.161720 + 9 O : -0.359930 + 10 H : 0.291784 + 11 H : 0.128826 + 12 H : 0.107519 + 13 H : 0.046772 + 14 H : 0.118695 + 15 H : 0.268851 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.720521 s : 3.720521 + pz : 1.756203 p : 4.569162 + px : 1.309933 + py : 1.503026 + dz2 : 0.004403 d : 0.035847 + dxz : 0.009714 + dyz : 0.001917 + dx2y2 : 0.011390 + dxy : 0.008423 + f0 : 0.000433 f : 0.003144 + f+1 : 0.000626 + f-1 : 0.000312 + f+2 : 0.000370 + f-2 : 0.000033 + f+3 : 0.000832 + f-3 : 0.000539 + g0 : 0.000021 g : 0.000285 + g+1 : 0.000031 + g-1 : 0.000005 + g+2 : 0.000045 + g-2 : 0.000010 + g+3 : 0.000026 + g-3 : 0.000001 + g+4 : 0.000068 + g-4 : 0.000077 + + 1 C s : 3.153138 s : 3.153138 + pz : 0.938270 p : 2.456812 + px : 0.672885 + py : 0.845658 + dz2 : 0.007524 d : 0.146529 + dxz : 0.048809 + dyz : 0.024086 + dx2y2 : 0.034284 + dxy : 0.031826 + f0 : 0.002240 f : 0.014114 + f+1 : 0.000912 + f-1 : 0.001021 + f+2 : 0.002432 + f-2 : 0.001013 + f+3 : 0.001682 + f-3 : 0.004815 + g0 : 0.000032 g : 0.001011 + g+1 : 0.000152 + g-1 : 0.000044 + g+2 : 0.000057 + g-2 : 0.000065 + g+3 : 0.000147 + g-3 : 0.000010 + g+4 : 0.000241 + g-4 : 0.000263 + + 2 C s : 3.219030 s : 3.219030 + pz : 0.997024 p : 2.941362 + px : 0.946810 + py : 0.997528 + dz2 : 0.005127 d : 0.078832 + dxz : 0.021909 + dyz : 0.009653 + dx2y2 : 0.010000 + dxy : 0.032143 + f0 : 0.001302 f : 0.008781 + f+1 : 0.000979 + f-1 : 0.001088 + f+2 : 0.000840 + f-2 : 0.000704 + f+3 : 0.001586 + f-3 : 0.002283 + g0 : 0.000022 g : 0.000596 + g+1 : 0.000044 + g-1 : 0.000030 + g+2 : 0.000037 + g-2 : 0.000043 + g+3 : 0.000093 + g-3 : 0.000009 + g+4 : 0.000150 + g-4 : 0.000168 + + 3 C s : 3.214347 s : 3.214347 + pz : 0.934533 p : 2.806492 + px : 0.924094 + py : 0.947866 + dz2 : 0.005595 d : 0.081958 + dxz : 0.022031 + dyz : 0.013305 + dx2y2 : 0.011369 + dxy : 0.029658 + f0 : 0.001201 f : 0.008965 + f+1 : 0.000824 + f-1 : 0.000978 + f+2 : 0.001129 + f-2 : 0.000505 + f+3 : 0.001693 + f-3 : 0.002635 + g0 : 0.000022 g : 0.000584 + g+1 : 0.000048 + g-1 : 0.000033 + g+2 : 0.000042 + g-2 : 0.000034 + g+3 : 0.000089 + g-3 : 0.000007 + g+4 : 0.000157 + g-4 : 0.000153 + + 4 C s : 3.293344 s : 3.293344 + pz : 0.989718 p : 2.648893 + px : 0.822252 + py : 0.836923 + dz2 : 0.004572 d : 0.080537 + dxz : 0.016808 + dyz : 0.029748 + dx2y2 : 0.025177 + dxy : 0.004232 + f0 : 0.001732 f : 0.010941 + f+1 : 0.000885 + f-1 : 0.000872 + f+2 : 0.000474 + f-2 : 0.001211 + f+3 : 0.002261 + f-3 : 0.003506 + g0 : 0.000025 g : 0.000687 + g+1 : 0.000034 + g-1 : 0.000051 + g+2 : 0.000037 + g-2 : 0.000045 + g+3 : 0.000120 + g-3 : 0.000012 + g+4 : 0.000185 + g-4 : 0.000178 + + 5 C s : 3.158663 s : 3.158663 + pz : 0.738661 p : 2.438979 + px : 0.875039 + py : 0.825279 + dz2 : 0.009828 d : 0.154447 + dxz : 0.025737 + dyz : 0.021451 + dx2y2 : 0.049529 + dxy : 0.047902 + f0 : 0.001016 f : 0.009978 + f+1 : 0.000532 + f-1 : 0.000596 + f+2 : 0.001149 + f-2 : 0.001375 + f+3 : 0.001370 + f-3 : 0.003941 + g0 : 0.000027 g : 0.001110 + g+1 : 0.000052 + g-1 : 0.000101 + g+2 : 0.000072 + g-2 : 0.000072 + g+3 : 0.000164 + g-3 : 0.000007 + g+4 : 0.000330 + g-4 : 0.000284 + + 6 O s : 3.774835 s : 3.774835 + pz : 1.338473 p : 4.579098 + px : 1.735139 + py : 1.505486 + dz2 : 0.005021 d : 0.044030 + dxz : 0.004236 + dyz : 0.011161 + dx2y2 : 0.010265 + dxy : 0.013347 + f0 : 0.000334 f : 0.004248 + f+1 : 0.000211 + f-1 : 0.000529 + f+2 : 0.000219 + f-2 : 0.000608 + f+3 : 0.001393 + f-3 : 0.000954 + g0 : 0.000026 g : 0.000382 + g+1 : 0.000016 + g-1 : 0.000048 + g+2 : 0.000020 + g-2 : 0.000044 + g+3 : 0.000053 + g-3 : 0.000001 + g+4 : 0.000079 + g-4 : 0.000095 + + 7 C s : 3.243435 s : 3.243435 + pz : 0.964820 p : 2.775826 + px : 0.841570 + py : 0.969437 + dz2 : 0.006273 d : 0.073647 + dxz : 0.021533 + dyz : 0.010035 + dx2y2 : 0.016625 + dxy : 0.019181 + f0 : 0.001286 f : 0.009056 + f+1 : 0.000924 + f-1 : 0.001021 + f+2 : 0.000919 + f-2 : 0.000788 + f+3 : 0.001761 + f-3 : 0.002357 + g0 : 0.000023 g : 0.000591 + g+1 : 0.000053 + g-1 : 0.000029 + g+2 : 0.000042 + g-2 : 0.000034 + g+3 : 0.000090 + g-3 : 0.000010 + g+4 : 0.000145 + g-4 : 0.000166 + + 8 C s : 3.209734 s : 3.209734 + pz : 0.990605 p : 2.475462 + px : 0.742113 + py : 0.742743 + dz2 : 0.008003 d : 0.137703 + dxz : 0.031687 + dyz : 0.029439 + dx2y2 : 0.003865 + dxy : 0.064709 + f0 : 0.002266 f : 0.014391 + f+1 : 0.001132 + f-1 : 0.001019 + f+2 : 0.000963 + f-2 : 0.002322 + f+3 : 0.002118 + f-3 : 0.004570 + g0 : 0.000037 g : 0.000990 + g+1 : 0.000096 + g-1 : 0.000095 + g+2 : 0.000058 + g-2 : 0.000064 + g+3 : 0.000128 + g-3 : 0.000027 + g+4 : 0.000252 + g-4 : 0.000232 + + 9 O s : 3.712502 s : 3.712502 + pz : 1.799758 p : 4.607590 + px : 1.579218 + py : 1.228614 + dz2 : 0.003807 d : 0.036485 + dxz : 0.005805 + dyz : 0.005729 + dx2y2 : 0.008197 + dxy : 0.012947 + f0 : 0.000430 f : 0.003085 + f+1 : 0.000351 + f-1 : 0.000595 + f+2 : 0.000044 + f-2 : 0.000375 + f+3 : 0.000803 + f-3 : 0.000487 + g0 : 0.000019 g : 0.000268 + g+1 : 0.000017 + g-1 : 0.000014 + g+2 : 0.000006 + g-2 : 0.000045 + g+3 : 0.000020 + g-3 : 0.000007 + g+4 : 0.000067 + g-4 : 0.000073 + + 10 H s : 0.607223 s : 0.607223 + pz : 0.035941 p : 0.090463 + px : 0.019043 + py : 0.035479 + dz2 : 0.000616 d : 0.010204 + dxz : 0.000943 + dyz : 0.003539 + dx2y2 : 0.003159 + dxy : 0.001947 + f0 : 0.000032 f : 0.000326 + f+1 : 0.000016 + f-1 : 0.000066 + f+2 : 0.000021 + f-2 : 0.000026 + f+3 : 0.000103 + f-3 : 0.000061 + + 11 H s : 0.820631 s : 0.820631 + pz : 0.016449 p : 0.045418 + px : 0.010759 + py : 0.018210 + dz2 : 0.000673 d : 0.005042 + dxz : 0.000309 + dyz : 0.001000 + dx2y2 : 0.001590 + dxy : 0.001469 + f0 : 0.000001 f : 0.000083 + f+1 : 0.000006 + f-1 : 0.000027 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000053 + f-3 : -0.000005 + + 12 H s : 0.839284 s : 0.839284 + pz : 0.017204 p : 0.047981 + px : 0.015465 + py : 0.015312 + dz2 : 0.000660 d : 0.005134 + dxz : 0.000433 + dyz : 0.000862 + dx2y2 : 0.001606 + dxy : 0.001573 + f0 : 0.000001 f : 0.000083 + f+1 : 0.000011 + f-1 : 0.000022 + f+2 : 0.000000 + f-2 : -0.000000 + f+3 : 0.000050 + f-3 : -0.000002 + + 13 H s : 0.914686 s : 0.914686 + pz : 0.009379 p : 0.034563 + px : 0.011604 + py : 0.013579 + dz2 : 0.000414 d : 0.003917 + dxz : 0.000344 + dyz : 0.000871 + dx2y2 : 0.000912 + dxy : 0.001377 + f0 : 0.000001 f : 0.000061 + f+1 : 0.000006 + f-1 : 0.000016 + f+2 : 0.000001 + f-2 : 0.000001 + f+3 : 0.000044 + f-3 : -0.000007 + + 14 H s : 0.824493 s : 0.824493 + pz : 0.015510 p : 0.051358 + px : 0.018077 + py : 0.017770 + dz2 : 0.000691 d : 0.005369 + dxz : 0.000375 + dyz : 0.000959 + dx2y2 : 0.001718 + dxy : 0.001624 + f0 : 0.000001 f : 0.000085 + f+1 : 0.000008 + f-1 : 0.000026 + f+2 : 0.000001 + f-2 : 0.000000 + f+3 : 0.000054 + f-3 : -0.000005 + + 15 H s : 0.633612 s : 0.633612 + pz : 0.038787 p : 0.086614 + px : 0.027664 + py : 0.020164 + dz2 : 0.000598 d : 0.010580 + dxz : 0.001165 + dyz : 0.003863 + dx2y2 : 0.002266 + dxy : 0.002687 + f0 : 0.000034 f : 0.000343 + f+1 : 0.000019 + f-1 : 0.000066 + f+2 : 0.000017 + f-2 : 0.000035 + f+3 : 0.000118 + f-3 : 0.000054 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : 0.606247 + 1 C : -0.233882 + 2 C : 0.103638 + 3 C : 0.092503 + 4 C : -0.121377 + 5 C : -0.241347 + 6 O : 0.248454 + 7 C : 0.112129 + 8 C : -0.228863 + 9 O : 0.590619 + 10 H : -0.339443 + 11 H : -0.067024 + 12 H : -0.067498 + 13 H : -0.072740 + 14 H : -0.066056 + 15 H : -0.315361 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.009351 s : 3.009351 + pz : 1.484323 p : 4.170274 + px : 1.281253 + py : 1.404698 + dz2 : 0.020221 d : 0.191594 + dxz : 0.043882 + dyz : 0.001588 + dx2y2 : 0.058854 + dxy : 0.067049 + f0 : 0.002070 f : 0.021108 + f+1 : 0.001715 + f-1 : 0.001274 + f+2 : 0.003009 + f-2 : 0.000358 + f+3 : 0.005228 + f-3 : 0.007455 + g0 : 0.000075 g : 0.001424 + g+1 : 0.000217 + g-1 : 0.000068 + g+2 : 0.000196 + g-2 : 0.000145 + g+3 : 0.000223 + g-3 : 0.000027 + g+4 : 0.000074 + g-4 : 0.000399 + + 1 C s : 2.542411 s : 2.542411 + pz : 0.786762 p : 2.655940 + px : 0.853392 + py : 1.015786 + dz2 : 0.077113 d : 0.900511 + dxz : 0.181190 + dyz : 0.098118 + dx2y2 : 0.268494 + dxy : 0.275597 + f0 : 0.007930 f : 0.126850 + f+1 : 0.011720 + f-1 : 0.005641 + f+2 : 0.023256 + f-2 : 0.009652 + f+3 : 0.022978 + f-3 : 0.045671 + g0 : 0.000357 g : 0.008171 + g+1 : 0.001648 + g-1 : 0.000402 + g+2 : 0.001078 + g-2 : 0.000694 + g+3 : 0.000653 + g-3 : 0.000075 + g+4 : 0.001548 + g-4 : 0.001715 + + 2 C s : 2.550133 s : 2.550133 + pz : 0.804462 p : 2.770710 + px : 0.995933 + py : 0.970315 + dz2 : 0.045283 d : 0.516970 + dxz : 0.084506 + dyz : 0.037530 + dx2y2 : 0.156306 + dxy : 0.193345 + f0 : 0.002946 f : 0.055579 + f+1 : 0.004767 + f-1 : 0.004558 + f+2 : 0.006657 + f-2 : 0.005851 + f+3 : 0.012574 + f-3 : 0.018226 + g0 : 0.000137 g : 0.002969 + g+1 : 0.000401 + g-1 : 0.000244 + g+2 : 0.000366 + g-2 : 0.000465 + g+3 : 0.000149 + g-3 : 0.000048 + g+4 : 0.000412 + g-4 : 0.000747 + + 3 C s : 2.548489 s : 2.548489 + pz : 0.765622 p : 2.747009 + px : 0.997147 + py : 0.984239 + dz2 : 0.045031 d : 0.551775 + dxz : 0.088617 + dyz : 0.051569 + dx2y2 : 0.155400 + dxy : 0.211158 + f0 : 0.002753 f : 0.057286 + f+1 : 0.004567 + f-1 : 0.004495 + f+2 : 0.009511 + f-2 : 0.003753 + f+3 : 0.012469 + f-3 : 0.019739 + g0 : 0.000130 g : 0.002939 + g+1 : 0.000413 + g-1 : 0.000274 + g+2 : 0.000389 + g-2 : 0.000442 + g+3 : 0.000142 + g-3 : 0.000021 + g+4 : 0.000621 + g-4 : 0.000507 + + 4 C s : 2.554571 s : 2.554571 + pz : 0.817501 p : 2.807546 + px : 0.987688 + py : 1.002357 + dz2 : 0.061595 d : 0.685279 + dxz : 0.067662 + dyz : 0.111953 + dx2y2 : 0.238363 + dxy : 0.205707 + f0 : 0.004590 f : 0.070596 + f+1 : 0.005109 + f-1 : 0.004893 + f+2 : 0.004722 + f-2 : 0.010340 + f+3 : 0.013667 + f-3 : 0.027275 + g0 : 0.000139 g : 0.003386 + g+1 : 0.000259 + g-1 : 0.000451 + g+2 : 0.000396 + g-2 : 0.000413 + g+3 : 0.000249 + g-3 : 0.000056 + g+4 : 0.000746 + g-4 : 0.000678 + + 5 C s : 2.590010 s : 2.590010 + pz : 0.657052 p : 2.630625 + px : 0.978005 + py : 0.995567 + dz2 : 0.069224 d : 0.885682 + dxz : 0.101382 + dyz : 0.081393 + dx2y2 : 0.327011 + dxy : 0.306672 + f0 : 0.006445 f : 0.124053 + f+1 : 0.006460 + f-1 : 0.011205 + f+2 : 0.011364 + f-2 : 0.012572 + f+3 : 0.025701 + f-3 : 0.050306 + g0 : 0.000469 g : 0.010978 + g+1 : 0.000700 + g-1 : 0.001388 + g+2 : 0.001157 + g-2 : 0.001295 + g+3 : 0.000856 + g-3 : 0.000079 + g+4 : 0.002799 + g-4 : 0.002235 + + 6 O s : 3.254689 s : 3.254689 + pz : 1.229547 p : 4.321924 + px : 1.571953 + py : 1.520424 + dz2 : 0.015618 d : 0.154585 + dxz : 0.007670 + dyz : 0.020062 + dx2y2 : 0.058739 + dxy : 0.052497 + f0 : 0.001214 f : 0.018538 + f+1 : 0.001015 + f-1 : 0.001993 + f+2 : 0.000583 + f-2 : 0.001742 + f+3 : 0.004582 + f-3 : 0.007409 + g0 : 0.000091 g : 0.001810 + g+1 : 0.000053 + g-1 : 0.000146 + g+2 : 0.000114 + g-2 : 0.000177 + g+3 : 0.000160 + g-3 : 0.000014 + g+4 : 0.000613 + g-4 : 0.000442 + + 7 C s : 2.544087 s : 2.544087 + pz : 0.786673 p : 2.756692 + px : 0.989738 + py : 0.980280 + dz2 : 0.047359 d : 0.526497 + dxz : 0.095508 + dyz : 0.037698 + dx2y2 : 0.174649 + dxy : 0.171282 + f0 : 0.002986 f : 0.057559 + f+1 : 0.005148 + f-1 : 0.004416 + f+2 : 0.007616 + f-2 : 0.006100 + f+3 : 0.012598 + f-3 : 0.018695 + g0 : 0.000138 g : 0.003037 + g+1 : 0.000477 + g-1 : 0.000229 + g+2 : 0.000424 + g-2 : 0.000400 + g+3 : 0.000162 + g-3 : 0.000036 + g+4 : 0.000446 + g-4 : 0.000726 + + 8 C s : 2.540554 s : 2.540554 + pz : 0.822668 p : 2.676128 + px : 0.976178 + py : 0.877283 + dz2 : 0.075163 d : 0.879959 + dxz : 0.142634 + dyz : 0.128058 + dx2y2 : 0.246311 + dxy : 0.287792 + f0 : 0.007923 f : 0.124476 + f+1 : 0.008854 + f-1 : 0.008575 + f+2 : 0.009018 + f-2 : 0.022767 + f+3 : 0.023222 + f-3 : 0.044116 + g0 : 0.000366 g : 0.007746 + g+1 : 0.000978 + g-1 : 0.000947 + g+2 : 0.000583 + g-2 : 0.001131 + g+3 : 0.000488 + g-3 : 0.000235 + g+4 : 0.001616 + g-4 : 0.001403 + + 9 O s : 3.000693 s : 3.000693 + pz : 1.520644 p : 4.186691 + px : 1.433706 + py : 1.232341 + dz2 : 0.021886 d : 0.200713 + dxz : 0.022611 + dyz : 0.026612 + dx2y2 : 0.062006 + dxy : 0.067598 + f0 : 0.002165 f : 0.019893 + f+1 : 0.000928 + f-1 : 0.002077 + f+2 : 0.000267 + f-2 : 0.002962 + f+3 : 0.005952 + f-3 : 0.005540 + g0 : 0.000081 g : 0.001391 + g+1 : 0.000123 + g-1 : 0.000156 + g+2 : 0.000120 + g-2 : 0.000221 + g+3 : 0.000205 + g-3 : 0.000057 + g+4 : 0.000060 + g-4 : 0.000367 + + 10 H s : 0.633254 s : 0.633254 + pz : 0.131911 p : 0.505969 + px : 0.109452 + py : 0.264607 + dz2 : 0.017470 d : 0.189773 + dxz : 0.009008 + dyz : 0.054618 + dx2y2 : 0.060537 + dxy : 0.048141 + f0 : 0.001405 f : 0.010446 + f+1 : 0.000335 + f-1 : 0.001226 + f+2 : 0.001304 + f-2 : 0.001126 + f+3 : 0.002063 + f-3 : 0.002986 + + 11 H s : 0.771142 s : 0.771142 + pz : 0.065416 p : 0.230320 + px : 0.061864 + py : 0.103039 + dz2 : 0.005656 d : 0.063845 + dxz : 0.004202 + dyz : 0.015782 + dx2y2 : 0.019904 + dxy : 0.018300 + f0 : 0.000203 f : 0.001717 + f+1 : 0.000068 + f-1 : 0.000174 + f+2 : 0.000137 + f-2 : 0.000231 + f+3 : 0.000364 + f-3 : 0.000540 + + 12 H s : 0.770105 s : 0.770105 + pz : 0.064197 p : 0.232927 + px : 0.074423 + py : 0.094308 + dz2 : 0.005663 d : 0.062778 + dxz : 0.006411 + dyz : 0.012313 + dx2y2 : 0.021262 + dxy : 0.017130 + f0 : 0.000189 f : 0.001689 + f+1 : 0.000093 + f-1 : 0.000149 + f+2 : 0.000047 + f-2 : 0.000297 + f+3 : 0.000374 + f-3 : 0.000541 + + 13 H s : 0.804495 s : 0.804495 + pz : 0.039513 p : 0.211875 + px : 0.063312 + py : 0.109050 + dz2 : 0.005734 d : 0.054951 + dxz : 0.003183 + dyz : 0.010674 + dx2y2 : 0.017544 + dxy : 0.017816 + f0 : 0.000124 f : 0.001418 + f+1 : 0.000069 + f-1 : 0.000157 + f+2 : 0.000093 + f-2 : 0.000151 + f+3 : 0.000373 + f-3 : 0.000451 + + 14 H s : 0.761190 s : 0.761190 + pz : 0.062710 p : 0.239191 + px : 0.073066 + py : 0.103415 + dz2 : 0.005716 d : 0.063974 + dxz : 0.004504 + dyz : 0.015211 + dx2y2 : 0.020594 + dxy : 0.017949 + f0 : 0.000197 f : 0.001702 + f+1 : 0.000071 + f-1 : 0.000172 + f+2 : 0.000125 + f-2 : 0.000235 + f+3 : 0.000355 + f-3 : 0.000546 + + 15 H s : 0.643387 s : 0.643387 + pz : 0.133062 p : 0.472833 + px : 0.158499 + py : 0.181272 + dz2 : 0.016612 d : 0.188360 + dxz : 0.016086 + dyz : 0.050022 + dx2y2 : 0.047964 + dxy : 0.057675 + f0 : 0.001495 f : 0.010781 + f+1 : 0.000477 + f-1 : 0.001061 + f+2 : 0.000737 + f-2 : 0.001841 + f+3 : 0.002190 + f-3 : 0.002980 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.3290 8.0000 -0.3290 2.1615 2.1615 -0.0000 + 1 C 5.7716 6.0000 0.2284 3.8873 3.8873 0.0000 + 2 C 6.2486 6.0000 -0.2486 3.9400 3.9400 -0.0000 + 3 C 6.1123 6.0000 -0.1123 3.9197 3.9197 -0.0000 + 4 C 6.0344 6.0000 -0.0344 3.6580 3.6580 0.0000 + 5 C 5.7632 6.0000 0.2368 3.9973 3.9973 -0.0000 + 6 O 8.4026 8.0000 -0.4026 2.1036 2.1036 -0.0000 + 7 C 6.1026 6.0000 -0.1026 3.7924 3.7924 -0.0000 + 8 C 5.8383 6.0000 0.1617 3.7941 3.7941 -0.0000 + 9 O 8.3599 8.0000 -0.3599 2.1439 2.1439 0.0000 + 10 H 0.7082 1.0000 0.2918 0.9986 0.9986 -0.0000 + 11 H 0.8712 1.0000 0.1288 1.0290 1.0290 -0.0000 + 12 H 0.8925 1.0000 0.1075 1.0349 1.0349 -0.0000 + 13 H 0.9532 1.0000 0.0468 1.0015 1.0015 0.0000 + 14 H 0.8813 1.0000 0.1187 1.0219 1.0219 -0.0000 + 15 H 0.7311 1.0000 0.2689 1.0029 1.0029 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 1.1258 B( 0-O , 10-H ) : 0.9252 B( 1-C , 2-C ) : 1.3279 +B( 1-C , 8-C ) : 1.3072 B( 2-C , 3-C ) : 1.4242 B( 2-C , 11-H ) : 1.0213 +B( 3-C , 4-C ) : 1.3012 B( 3-C , 12-H ) : 1.0187 B( 4-C , 5-C ) : 1.0045 +B( 4-C , 7-C ) : 1.2703 B( 5-C , 6-O ) : 1.9505 B( 5-C , 13-H ) : 0.9832 +B( 7-C , 8-C ) : 1.4045 B( 7-C , 14-H ) : 1.0188 B( 8-C , 9-O ) : 1.0513 +B( 9-O , 15-H ) : 0.9549 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 42 sec + +Total time .... 42.089 sec +Sum of individual times .... 40.522 sec ( 96.3%) + +SCF preparation .... 0.501 sec ( 1.2%) +Fock matrix formation .... 35.323 sec ( 83.9%) + Startup .... 0.094 sec ( 0.3% of F) + Split-RI-J .... 23.144 sec ( 65.5% of F) + XC integration .... 13.180 sec ( 37.3% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 1.136 sec ( 8.6% of XC) + Density eval. .... 4.779 sec ( 36.3% of XC) + XC-Functional eval. .... 0.104 sec ( 0.8% of XC) + XC-Potential eval. .... 6.651 sec ( 50.5% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.388 sec ( 0.9%) +Total Energy calculation .... 0.155 sec ( 0.4%) +Population analysis .... 0.147 sec ( 0.3%) +Orbital Transformation .... 0.429 sec ( 1.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 1.711 sec ( 4.1%) +SOSCF solution .... 1.868 sec ( 4.4%) +Finished LeanSCF after 42.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 94.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 16 +Number of basis functions ... 918 +Max core memory ... 4096 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... NO +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... YES +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 16 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.0243, 0.2433, -0.0184) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) + +Calculating integrals ... GIAO Right Hand Sides + -> RI used in SCF. Same chosen for GIAO calculation. + One-electron GIAO integrals (SHARK) ... done ( 0.2 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 9.9 sec) + DFT XC-terms ... done ( 16.0 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 36 NV= 882 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.1 sec) + Recalculating density on grid ... done ( 0.4 sec) + Calculating the xc-kernel ... done ( 0.0 sec) + Building VXC[dS/dB_ij] ... done ( 3.0 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 30.1 sec) + + +Property integrals calculated in 30.1 sec + +Maximum memory used throughout the entire PROPINT-calculation: 201.4 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -496.323971263252 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 16 +Number of basis functions ... 918 +Max core memory ... 4096 MB + +Electric field perturbation ... NO +Quadrupolar field perturbation ... NO +Magnetic field perturbation (no GIAO) ... NO +Magnetic field perturbation (with GIAO) ... YES +Linear momentum (velocity) perturbation ... NO +Spin-orbit coupling perturbation ... NO +Choice of electric origin ... Center of mass +Position of electric origin ... -0.024273 0.243349 -0.018381 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 48 perturbations) +Nucleus-orbit perturbations ... NO ( 0 perturbations) +Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 3 +Total number of triplet perturbations ... 0 +Total number of SOC perturbations ... 0 + +Using XC Grid ... (orca_nmr.grid_cpscf.tmp) +Recalculating density on grid ... (orca_nmr.grho_cpscf0.tmp) done +Calculating the xc-kernel ... (orca_nmr.fxc_cpscf0.tmp) done + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 918 +Dimension of the CPSCF-problem ... 31752 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 3 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 1.2416e-01 ( 0.9 sec 0/ 3 done) + ITERATION 1: ||err||_max = 1.7848e-03 ( 0.8 sec 0/ 3 done) + ITERATION 2: ||err||_max = 2.9889e-05 ( 0.9 sec 3/ 3 done) + +CP-SCF equations solved in 2.6 sec +Response densities calculated in 0.1 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 117.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 16 +Number of basis functions ... 918 +Max core memory ... 4096 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO +Static hyperpolarizability ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... -0.024273 0.243349 -0.018381 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... YES ( 16 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + +SCF SOC stabilization energy ... NO +Diagonal Born-Oppenheimer correction ... NO + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 1 +Irrep : 0 +Energy : -496.3239712632519058 Eh +Basis : AO + X Y Z +Electronic contribution: -0.768864353 1.471838753 -0.116293643 +Nuclear contribution : -0.285523503 -1.381544523 0.100868260 + ----------------------------------------- +Total Dipole Moment : -1.054387856 0.090294230 -0.015425384 + ----------------------------------------- +Magnitude (a.u.) : 1.058359457 +Magnitude (Debye) : 2.690135952 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.093913 0.030409 0.022971 +Rotational constants in MHz : 2815.437331 911.646520 688.657362 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -1.047877 0.148592 0.000101 +x,y,z [Debye]: -2.663490 0.377691 0.000256 + + + +Dipole moment calculation done in 0.0 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 1.0 sec) +------------------- +CHEMICAL SHIELDINGS (ppm) +------------------- + +Method : SCF +Type of density : Electron Density +Type of derivative : Magnetic Field (with GIAOs) (Direction=X) +Multiplicity : 1 +Irrep : 0 +Basis : AO + -------------- + Nucleus 0O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 408.008 -2.591 0.450 + -13.238 392.549 -1.271 + 1.259 -1.149 377.091 + +Paramagnetic contribution to the shielding tensor (ppm): + -234.568 29.706 -3.432 + 23.285 -261.488 13.296 + -3.056 13.338 -87.454 + +Total shielding tensor (ppm): + 173.440 27.115 -2.983 + 10.047 131.061 12.025 + -1.797 12.189 289.637 + + + Diagonalized sT*s matrix: + + sDSO 400.338 400.315 376.995 iso= 392.549 + sPSO -277.115 -219.963 -86.431 iso= -194.503 + --------------- --------------- --------------- + Total 123.223 180.351 290.564 iso= 198.046 + + Orientation: + X -0.3751070 0.9269417 -0.0085950 + Y 0.9241425 0.3746672 0.0747335 + Z -0.0724938 -0.0200900 0.9971665 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 262.238 -0.666 0.255 + -1.992 258.049 -1.551 + 0.310 -1.609 237.783 + +Paramagnetic contribution to the shielding tensor (ppm): + -302.950 -11.763 -0.558 + -2.222 -260.931 9.923 + -1.217 9.917 -129.232 + +Total shielding tensor (ppm): + -40.713 -12.429 -0.302 + -4.214 -2.882 8.372 + -0.907 8.308 108.551 + + + Diagonalized sT*s matrix: + + sDSO 259.290 261.120 237.660 iso= 252.690 + sPSO -261.390 -303.246 -128.478 iso= -231.038 + --------------- --------------- --------------- + Total -2.099 -42.126 109.182 iso= 21.652 + + Orientation: + X -0.2962640 0.9550719 -0.0080856 + Y 0.9522447 0.2960206 0.0748454 + Z -0.0738762 -0.0144745 0.9971624 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 270.368 -4.705 0.591 + -4.772 262.736 -1.668 + 0.630 -1.678 241.136 + +Paramagnetic contribution to the shielding tensor (ppm): + -237.497 -22.454 0.446 + -19.813 -266.348 13.548 + 0.198 13.520 -84.568 + +Total shielding tensor (ppm): + 32.871 -27.159 1.037 + -24.585 -3.612 11.880 + 0.828 11.842 156.568 + + + Diagonalized sT*s matrix: + + sDSO 260.600 272.635 241.005 iso= 258.080 + sPSO -278.187 -226.671 -83.556 iso= -196.138 + --------------- --------------- --------------- + Total -17.586 45.964 157.450 iso= 61.942 + + Orientation: + X 0.4952710 0.8687007 -0.0081045 + Y 0.8666042 -0.4933791 0.0746606 + Z -0.0608592 0.0440006 0.9971761 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.286 4.848 -0.155 + 4.205 261.057 -1.445 + -0.085 -1.448 241.461 + +Paramagnetic contribution to the shielding tensor (ppm): + -269.600 39.598 -4.526 + 20.854 -282.833 15.599 + -3.155 15.767 -78.391 + +Total shielding tensor (ppm): + -2.314 44.446 -4.681 + 25.060 -21.776 14.154 + -3.240 14.319 163.070 + + + Diagonalized sT*s matrix: + + sDSO 269.360 259.091 241.353 iso= 256.601 + sPSO -253.115 -300.526 -77.183 iso= -210.275 + --------------- --------------- --------------- + Total 16.245 -41.436 164.170 iso= 46.327 + + Orientation: + X 0.9511128 -0.3087361 -0.0081481 + Y 0.3084600 0.9482861 0.0748723 + Z -0.0153890 -0.0737253 0.9971598 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 264.377 0.255 0.166 + 1.828 262.231 -1.502 + -0.024 -1.502 242.157 + +Paramagnetic contribution to the shielding tensor (ppm): + -290.262 -8.033 -1.066 + -3.818 -253.933 12.375 + -1.259 12.382 -89.363 + +Total shielding tensor (ppm): + -25.886 -7.777 -0.901 + -1.990 8.298 10.874 + -1.283 10.880 152.794 + + + Diagonalized sT*s matrix: + + sDSO 261.941 264.779 242.044 iso= 256.255 + sPSO -254.586 -290.548 -88.424 iso= -211.186 + --------------- --------------- --------------- + Total 7.355 -25.768 153.620 iso= 45.069 + + Orientation: + X -0.2880964 0.9575689 -0.0078925 + Y 0.9547248 0.2878596 0.0750833 + Z -0.0741693 -0.0140961 0.9971460 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 259.614 10.088 -0.347 + 7.578 256.094 -3.259 + -0.140 -3.292 211.643 + +Paramagnetic contribution to the shielding tensor (ppm): + -321.818 27.877 -3.647 + 36.482 -300.919 12.382 + -4.334 12.311 -139.642 + +Total shielding tensor (ppm): + -62.204 37.965 -3.994 + 44.061 -44.826 9.123 + -4.473 9.019 72.002 + + + Diagonalized sT*s matrix: + + sDSO 266.097 211.400 249.854 iso= 242.451 + sPSO -277.983 -138.689 -345.708 iso= -254.127 + --------------- --------------- --------------- + Total -11.886 72.711 -95.853 iso= -11.676 + + Orientation: + X -0.6108437 -0.0092831 0.7916967 + Y -0.7899985 0.0736421 -0.6086700 + Z 0.0526519 0.9972415 0.0523174 + + -------------- + Nucleus 6O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 407.717 8.644 -0.444 + 13.466 414.811 -2.169 + -0.872 -2.214 384.361 + +Paramagnetic contribution to the shielding tensor (ppm): + -911.279 -252.265 11.152 + -188.827 -1084.479 77.423 + 6.279 76.537 -27.576 + +Total shielding tensor (ppm): + -503.562 -243.621 10.708 + -175.361 -669.669 75.253 + 5.407 74.323 356.786 + + + Diagonalized sT*s matrix: + + sDSO 384.203 399.789 422.896 iso= 402.296 + sPSO -21.938 -763.144 -1238.253 iso= -674.445 + --------------- --------------- --------------- + Total 362.266 -363.355 -815.356 iso= -272.148 + + Orientation: + X -0.0072468 0.8460674 -0.5330267 + Y 0.0736899 -0.5311395 -0.8440738 + Z 0.9972549 0.0453955 0.0584975 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 270.357 -5.290 0.602 + -1.699 256.408 -0.932 + 0.348 -0.906 244.307 + +Paramagnetic contribution to the shielding tensor (ppm): + -222.729 -10.628 -0.324 + -9.716 -264.596 13.583 + -0.406 13.529 -83.867 + +Total shielding tensor (ppm): + 47.628 -15.918 0.278 + -11.416 -8.188 12.651 + -0.058 12.622 160.441 + + + Diagonalized sT*s matrix: + + sDSO 255.671 271.165 244.236 iso= 257.024 + sPSO -267.693 -220.652 -82.847 iso= -190.397 + --------------- --------------- --------------- + Total -12.022 50.513 161.390 iso= 66.627 + + Orientation: + X 0.2786473 0.9603599 -0.0080357 + Y 0.9578552 -0.2772932 0.0749796 + Z -0.0697791 0.0285899 0.9971527 + + -------------- + Nucleus 8C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 264.560 -3.085 0.423 + -4.872 260.691 -1.542 + 0.556 -1.519 240.969 + +Paramagnetic contribution to the shielding tensor (ppm): + -254.651 28.790 -3.171 + 13.863 -286.848 11.715 + -2.115 11.869 -133.476 + +Total shielding tensor (ppm): + 9.908 25.704 -2.748 + 8.991 -26.157 10.173 + -1.559 10.351 107.492 + + + Diagonalized sT*s matrix: + + sDSO 264.634 260.735 240.849 iso= 255.406 + sPSO -255.057 -287.352 -132.566 iso= -224.992 + --------------- --------------- --------------- + Total 9.577 -26.617 108.283 iso= 30.414 + + Orientation: + X 0.9999182 0.0091842 -0.0089041 + Y -0.0084880 0.9971243 0.0753062 + Z 0.0095701 -0.0752244 0.9971207 + + -------------- + Nucleus 9O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 388.074 2.668 -0.172 + -7.591 412.566 -2.077 + 0.659 -1.974 385.845 + +Paramagnetic contribution to the shielding tensor (ppm): + -195.077 -30.475 1.814 + -21.607 -188.948 3.467 + 1.162 3.445 -140.459 + +Total shielding tensor (ppm): + 192.998 -27.808 1.642 + -29.198 223.619 1.391 + 1.822 1.471 245.386 + + + Diagonalized sT*s matrix: + + sDSO 392.439 408.355 385.692 iso= 395.495 + sPSO -216.556 -167.716 -140.211 iso= -174.828 + --------------- --------------- --------------- + Total 175.883 240.639 245.481 iso= 220.667 + + Orientation: + X -0.8568682 0.5154642 0.0085690 + Y -0.5145309 -0.8540433 -0.0766022 + Z 0.0321673 0.0700470 -0.9970249 + + -------------- + Nucleus 10H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.509 -6.437 0.600 + -5.964 38.831 -1.724 + 0.583 -1.723 16.503 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.357 4.254 -0.340 + 4.725 -6.673 0.431 + -0.403 0.425 -1.402 + +Total shielding tensor (ppm): + 27.152 -2.183 0.260 + -1.239 32.158 -1.293 + 0.180 -1.298 15.101 + + + Diagonalized sT*s matrix: + + sDSO 16.369 28.713 41.760 iso= 28.947 + sPSO -1.367 -2.087 -8.977 iso= -4.144 + --------------- --------------- --------------- + Total 15.002 26.626 32.782 iso= 24.804 + + Orientation: + X -0.0076767 -0.9585075 0.2849638 + Y 0.0745606 -0.2847276 -0.9557044 + Z 0.9971869 0.0139104 0.0736526 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.731 5.301 -0.317 + 6.084 40.045 -1.381 + -0.370 -1.397 21.095 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.206 -7.024 0.491 + -7.240 -14.936 1.061 + 0.502 1.074 -0.074 + +Total shielding tensor (ppm): + 26.524 -1.724 0.174 + -1.156 25.109 -0.319 + 0.133 -0.323 21.021 + + + Diagonalized sT*s matrix: + + sDSO 20.993 42.597 28.280 iso= 30.623 + sPSO 0.003 -18.373 -0.845 iso= -6.405 + --------------- --------------- --------------- + Total 20.996 24.224 27.435 iso= 24.218 + + Orientation: + X -0.0080991 0.5370535 -0.8435093 + Y 0.0750194 0.8414861 0.5350451 + Z 0.9971492 -0.0589462 -0.0471047 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.372 -6.066 0.524 + -7.399 37.495 -1.019 + 0.628 -1.008 24.783 + +Paramagnetic contribution to the shielding tensor (ppm): + -7.540 7.698 -0.610 + 8.132 -13.007 0.802 + -0.648 0.799 -3.251 + +Total shielding tensor (ppm): + 25.832 1.633 -0.087 + 0.732 24.488 -0.217 + -0.021 -0.208 21.532 + + + Diagonalized sT*s matrix: + + sDSO 24.702 42.419 28.528 iso= 31.883 + sPSO -3.185 -18.609 -2.004 iso= -7.933 + --------------- --------------- --------------- + Total 21.517 23.811 26.524 iso= 23.950 + + Orientation: + X -0.0080584 -0.5127723 -0.8584868 + Y 0.0745697 0.8558161 -0.5118771 + Z 0.9971832 -0.0681420 0.0313408 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.208 -5.498 0.572 + -6.044 35.124 -1.814 + 0.623 -1.821 11.542 + +Paramagnetic contribution to the shielding tensor (ppm): + -7.748 7.195 -0.659 + 4.522 -13.517 1.580 + -0.475 1.611 7.133 + +Total shielding tensor (ppm): + 23.460 1.696 -0.086 + -1.522 21.606 -0.234 + 0.148 -0.210 18.676 + + + Diagonalized sT*s matrix: + + sDSO 11.402 36.179 30.293 iso= 25.958 + sPSO 7.257 -14.558 -6.831 iso= -4.711 + --------------- --------------- --------------- + Total 18.659 21.622 23.462 iso= 21.247 + + Orientation: + X -0.0078250 -0.0816143 -0.9966333 + Y 0.0753590 0.9937814 -0.0819724 + Z 0.9971258 -0.0757467 -0.0016260 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.523 3.715 -0.306 + 3.909 37.170 -0.121 + -0.308 -0.122 35.267 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.929 -3.949 0.385 + -5.000 -13.732 -0.136 + 0.451 -0.126 -15.105 + +Total shielding tensor (ppm): + 27.594 -0.235 0.079 + -1.092 23.439 -0.256 + 0.143 -0.248 20.161 + + + Diagonalized sT*s matrix: + + sDSO 35.260 38.193 31.507 iso= 34.987 + sPSO -15.118 -14.840 -3.808 iso= -11.255 + --------------- --------------- --------------- + Total 20.142 23.353 27.700 iso= 23.731 + + Orientation: + X -0.0082391 0.1475699 -0.9890173 + Y 0.0746356 0.9863829 0.1465550 + Z 0.9971768 -0.0726084 -0.0191408 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 27.571 5.353 -0.362 + 5.112 43.413 -1.432 + -0.345 -1.424 23.720 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.300 -3.030 0.253 + -0.377 -8.544 0.273 + 0.052 0.251 -4.828 + +Total shielding tensor (ppm): + 26.271 2.322 -0.109 + 4.735 34.868 -1.159 + -0.292 -1.172 18.892 + + + Diagonalized sT*s matrix: + + sDSO 23.617 26.096 44.991 iso= 31.568 + sPSO -4.810 -1.076 -8.786 iso= -4.891 + --------------- --------------- --------------- + Total 18.807 25.020 36.205 iso= 26.677 + + Orientation: + X -0.0082725 -0.9353678 -0.3535798 + Y 0.0742607 0.3520408 -0.9330341 + Z 0.9972045 -0.0339756 0.0665488 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 O 198.046 138.777 + 1 C 21.652 131.295 + 2 C 61.942 143.261 + 3 C 46.327 176.765 + 4 C 45.069 162.826 + 5 C -11.676 -126.266 + 6 O -272.148 -814.812 + 7 C 66.627 142.144 + 8 C 30.414 116.803 + 9 O 220.667 37.220 + 10 H 24.804 11.968 + 11 H 24.218 4.825 + 12 H 23.950 3.861 + 13 H 21.247 3.322 + 14 H 23.731 5.953 + 15 H 26.677 14.292 + + +NMR shielding tensor and spin rotation calculation done in 1.0 sec + +Maximum memory used throughout the entire PROP-calculation: 88.8 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.7019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. Stoychev, G.L.; Auer, A.A.; Neese, F. + Automatic Generation of Auxiliary Basis Sets + J. Theo. Comp. Chem. 2017 13 , 554-562 + doi.org/10.1021/acs.jctc.6b01041 + 3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. + Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals + J. Chem. Theory Comput. 2018 14(2), 619-637 + doi.org/10.1021/acs.jctc.7b01006 + 4. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 83.096 sec (= 1.385 min) +Startup calculation ... 2.903 sec (= 0.048 min) 3.5 % +SCF iterations ... 43.817 sec (= 0.730 min) 52.7 % +Property integrals ... 30.940 sec (= 0.516 min) 37.2 % +SCF Response ... 3.609 sec (= 0.060 min) 4.3 % +Property calculations ... 1.828 sec (= 0.030 min) 2.2 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 23 seconds 821 msec diff --git a/Vanilla/3,4-Dihydroxybenzaldehyd/orca_sscc.inp b/Vanilla/3,4-Dihydroxybenzaldehyd/orca_sscc.inp index f6b206e..332ff55 100644 --- a/Vanilla/3,4-Dihydroxybenzaldehyd/orca_sscc.inp +++ b/Vanilla/3,4-Dihydroxybenzaldehyd/orca_sscc.inp @@ -1,9 +1,9 @@ -!PBE pcJ-3 autoaux tightscf - -%PAL NPROCS 4 END +! PBE pcJ-3 autoaux tightscf *xyzfile 0 1 orca_opt.xyz +%PAL NPROCS 10 END + %eprnmr Nuclei = all H {ssall} end diff --git a/Vanilla/3,4-Dihydroxybenzaldehyd/output b/Vanilla/3,4-Dihydroxybenzaldehyd/output new file mode 100644 index 0000000..2bfaa84 --- /dev/null +++ b/Vanilla/3,4-Dihydroxybenzaldehyd/output @@ -0,0 +1,73 @@ +Reading the GBW file orca_nmr.gbw ... ... done. +Reading the input file orca.nmrspec ... ... done. +--------------------------------------------------------------------------- +NMR Spectrum simulated based on computed shieldings and coupling constants +--------------------------------------------------------------------------- + + NMR Shielding File: orca_nmr.property.txt + NMR Couplings File: orca_sscc.property.txt + Simulated spectrometer frequency : 80.00 MHz + Corresponding spectrometer fieldstrength : 1.88 Tesla + User-defined shielding reference value for nuclei of type 1 : 31.110000 ppm + User-defined shielding reference value for nuclei of type 6 : 179.730000 ppm + Lines coalesce below 1.0000 Hz difference + Printlevel : 0 NAtoms 16 + +Atom 0, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 2, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 6, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 8, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 9, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 4 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 4 ... ... done. +Atom 15, diagonalizing spin Hamiltonian of size 2 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.1100 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 10 6.31 1.00 + 11 6.94 1.00 + 11 6.84 1.00 + 12 7.23 1.00 + 12 7.12 1.00 + 12 7.20 1.00 + 12 7.10 1.00 + 13 9.86 1.00 + 14 7.39 1.00 + 14 7.37 1.00 + 15 4.43 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7300 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 1 158.08 1.00 + 2 117.79 1.00 + 3 133.40 1.00 + 4 134.66 1.00 + 5 191.41 1.00 + 7 113.10 1.00 + 8 149.32 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 8, ref value 220.6675 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 22.62 5.00 + 6 492.82 5.00 + 9 0.00 5.00 + +----------------------------------------------------- +Total time ... 0.014 sec (= 0.000 min) +Time in spin Hamiltonian diagonalization ... 0.002 sec (= 0.000 min) +------------------------------------------------------------------------------ +