******************************************************************************* * * * -------------------------------- * * Amsterdam Modeling Suite (AMS) 2019.305 * * -------------------------------- * * r87280 2020-08-28 * * * * * * ===================== * * | | * * | D I R A C | * * | | * * ===================== * * * * * * Online information and documentation: https://www.scm.com/support/ * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using AMS results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of AMS, https://www.scm.com/license-terms/ * * * ********************** x86_64_linux_intel / intelmpi ************************ Licensed to: Prof. Mike Bauer / Sharcnet / London / CANADA 2022-11-29 19:00:49 SCM User ID: u8844 DIRAC 2019.305 RunTime: Nov02-2023 09:18:06 Nodes: 1 Procs: 1 Temporary files are created in /scratch/bryce/kid_0.1291496181 (0xBD00BD0) 1 HYDROGEN ATOM RELATIVISTIC, Point Nuc, A and c from libtc N J RN H ZN XION ANUC CLIGHT 5000 1100.00000000197.36710137 1.00000000 0.00000000 1.007825 0.1370360E+03 PH PHI EPS DEL DELRVR 0.30 0.30 2500.00 0.00001000 0.00001000 IDIRC NC1 NDEBU NPRIN IPUN IRCOR IWCOR 1 300 0 0 0 0 0 XALPHA XLATTER RNUC 0.70000000 0.00000000 0.00000000 Point Charge XN XL XJ XE XZ XDELL 1.0 0.0 0.5 -1.000 1.000 0.00000 ICORP= 0 NPCL= 0 DEMP=0.00 PEPS=0.000000 R(1)= 0.1000000E-08 D= 0.1005080E+01 RNUC= 0.0000000E+00 converged at cycle 32 DENSITY AVERAGING 0.2400 MAXIMUM ERROR IN R.V(R) IS 0.79874357E-05 Q,EY,EV,EZ,ESUM,ETOT,RHO 0.100000E+01 -0.266614E+00 -0.619969E+00 -0.910779E+00 -0.203940E+00 -0.415998E+00 0.337036E-17 DIRAC CALCULATION 1 HYDROGEN ATOM RELATIVISTIC, Point Nuc, A and c from libtc EXCHANGE COEFFICIENT= 0.7000000 TAIL CORRECTION= 0. NUCLEAR RADIUS= 0.000E+00 0 ORBITAL N L J ELECTRONS EIGENVALUE DELTA OF EIGENV. 1S1/2 1.0 0.0 0.5 1.000 -0.2039397E+00 0.2720093E-06 NUCLEAR CHARGE= 1.000000 INTEGRAL OF CHARGE DENSITY= 1.000000 SUM OF THE ORBITAL ENERGIES= -0.2039 TOTAL ENERGY= -0.4160 KINETIC ENERGY= 0.4160 NUCLEAR ATTRACTION ENERGY= -0.9108 ELECTRON REPULSION ENERGY= 0.2787 EXCHANGE ENERGY= -0.2000 ******************************************************************************* D I R A C E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.10 System= 0.02 Elapsed= 0.33 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 2 >< ................ 0.00 0.00 0.00 0.04 0.00 0.00 1 EXIT PROCEDURE ......... 0.10 100.00 0.02 99.96 0.33 100.00 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Create H file=TZ2P-H XC hybrid PBE0 End relativistic ZORA Corepotentials t12.rel End ******************************************************************************* * * * -------------------------------- * * Amsterdam Modeling Suite (AMS) 2019.305 * * -------------------------------- * * r87280 2020-08-28 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: https://www.scm.com/support/ * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using AMS results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of AMS, https://www.scm.com/license-terms/ * * * ********************** x86_64_linux_intel / intelmpi ************************ Licensed to: Prof. Mike Bauer / Sharcnet / London / CANADA 2022-11-29 19:00:49 SCM User ID: u8844 ADF 2019.305 RunTime: Nov02-2023 09:18:07 Nodes: 1 Procs: 1 Temporary files are created in /scratch/bryce/kid_0.856025706 (0xBD00BD0) Hydrogen (TZ2P) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: TZ2P-H Hydrogen (TZ2P) Core Potentials: file : t12.rel =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) Hybrid: PBE0 == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: scalar (ZORA,MAPA) == Not Default == Nuclear Charge Density Model: Point Charge Nuclei Core Treatment: Frozen Orbital(s) Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 1 P 0 D 0 F 0 ------------------------------------------------- Total: 1 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (H) ============== Valence Basis Sets: 5 ----------------------- 1 S 0.690000 1 S 0.920000 1 S 1.580000 2 P 1.250000 3 D 2.500000 Charge Fitting Sets (for the computation of the Coulomb Potential): 11 ----------------------------------------------------------------------- 1 S 3.160000 1 S 2.090000 1 S 1.380000 2 S 1.500000 2 P 4.000000 2 P 2.650000 2 P 1.750000 3 D 4.000000 3 D 2.500000 4 F 3.000000 5 G 4.000000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== H 1 --------------------------------------------------------------------------- 0 0 0 0 0.690 1 0 0 0 0 0.920 2 0 0 0 0 1.580 3 1 0 0 0 1.250 4 0 1 0 0 1.250 5 0 0 1 0 1.250 6 2 0 0 0 2.500 7 1 1 0 0 2.500 8 1 0 1 0 2.500 9 0 2 0 0 2.500 10 0 1 1 0 2.500 11 0 0 2 0 2.500 12 Total number of charge fitting functions (nprimf) 50 Total number of Cartesian basis functions (naos) 12 Total number of Cartesian core functions (ncos) 0 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== H 1 --------------------------------------------------------------------------- 0 0 0 0 0.690 1 0 0 0 0 0.920 2 0 0 0 0 1.580 3 1 0 0 0 1.250 4 0 1 0 0 1.250 5 0 0 1 0 1.250 6 2 0 0 0 2.500 7 1 1 0 0 2.500 8 1 0 1 0 2.500 9 0 2 0 0 2.500 10 0 1 1 0 2.500 11 0 0 2 0 2.500 12 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Maximum vector length in NumInt loops: 128 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 300 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 Mixed ADIIS+SDIIS will be used Max number of expansion vectors: 10 Pure ADIIS when Max([F,P]) is above 0.1000000000 Pure SDIIS when Max([F,P]) is below 0.0010000000 Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 12.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-13 ------------------ Fit functions: 0.1000000000E-13 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-97 Overlap cut-off criterion AO matrix elements: 0.1000000000E-97 Cut-offs for Coulomb potential and fitted density:0.1000000000E-97 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-97 Progressive Convergence parameter: 0.000000000 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 78 78 =========================================== Numerical Integration : Fuzzy Cells (Becke) =========================================== Becke grid quality: VERYGOOD Lebedev angular grid order: min: 13 max: 41 Nr. of radial points: min: 64 max: 64 Total nr. of points: 64 Nr. of blocks: 1 Block length: 64 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ======================== Density Fitting (zlmFit) ======================== ZlmFit Fit Quality: VERYGOOD Max L-expansion: min: 0 max: 0 Nr. of radial interpolation points: min: 130 max: 130 ====================== RI Hartree-Fock Scheme ====================== Fit Set Quality : NORMAL Integration Quality : NORMAL Threshold Quality : NORMAL Response Quality : DEFAULT Is Range Separated : F RIHartreeFock Dependency: number of modified vectors: 0 ===== S C F *** ScaSCF *** ===== CYCLE 1 SCF Error: norm([F,P])= 0.000000000000, max([F,P])= 0.000000000000 orbitals (Q,E): --------------- S :1...3 ( 1.00 -0.5000) ( 0.00 -0.0900) ( 0.00 1.2936) P :1...1 ( 0.00 0.1562) D :1...1 ( 0.00 2.2914) CYCLE 2 SCF Error: norm([F,P])= 0.045611983430, max([F,P])= 0.045493536703 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.2213) ( 0.00 0.1243) P :1...1 ( 0.00 0.4634) D :1...1 ( 0.00 2.6518) CYCLE 3 SDIIS (wt 0.000): 0.1139 0.8861 A-DIIS (wt 1.000): 0.0000 1.0000 DIIS coefficients: 0.0000 1.0000 SCF Error: norm([F,P])= 0.006230892933, max([F,P])= 0.005756814386 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.2439) ( 0.00 0.1120) P :1...1 ( 0.00 0.4429) D :1...1 ( 0.00 2.6253) CYCLE 4 SDIIS (wt 1.000): 0.0762 0.9238 DIIS coefficients: 0.0762 0.9238 SCF Error: norm([F,P])= 0.000536876151, max([F,P])= 0.000535289447 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.2418) ( 0.00 0.1130) P :1...1 ( 0.00 0.4448) D :1...1 ( 0.00 2.6278) CYCLE 5 SDIIS (wt 1.000): 0.0401 0.9599 DIIS coefficients: 0.0401 0.9599 SCF Error: norm([F,P])= 0.000026745097, max([F,P])= 0.000020806152 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.2419) ( 0.00 0.1129) P :1...1 ( 0.00 0.4448) D :1...1 ( 0.00 2.6278) CYCLE 6 SDIIS (wt 1.000): -0.0846 1.0846 DIIS coefficients: -0.0846 1.0846 SCF Error: norm([F,P])= 0.000002096021, max([F,P])= 0.000001508369 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.2419) ( 0.00 0.1129) P :1...1 ( 0.00 0.4448) D :1...1 ( 0.00 2.6278) CYCLE 7 SDIIS (wt 1.000): -0.0176 1.0176 DIIS coefficients: -0.0176 1.0176 SCF Error: norm([F,P])= 0.000000036894, max([F,P])= 0.000000030511 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.2419) ( 0.00 0.1129) P :1...1 ( 0.00 0.4448) D :1...1 ( 0.00 2.6278) CYCLE 8 SDIIS (wt 1.000): 0.0311 0.9689 DIIS coefficients: 0.0311 0.9689 SCF Error: norm([F,P])= 0.000000001186, max([F,P])= 0.000000000996 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.2419) ( 0.00 0.1129) P :1...1 ( 0.00 0.4448) D :1...1 ( 0.00 2.6278) SCF CONVERGED CYCLE 9 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* Hartree-Fock exchange energy: -0.141186745393849 *** Using FIT density in Focky SDIIS (wt 1.000): 0.0042 0.9958 DIIS coefficients: 0.0042 0.9958 SCF Error: norm([F,P])= 0.000000000005, max([F,P])= 0.000000000004 Scaled ZORA Orbital Energies, per Irrep and Spin: ================================================= Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 1.000 -0.24187591421208E+00 -6.582 -3.38E-10 2 0.000 0.11291429129415E+00 3.073 3 0.000 0.15985795438954E+01 43.500 P 1 0.000 0.44477424406479E+00 12.103 D 1 0.000 0.26277648020682E+01 71.505 Partially Occupied: 1 S -0.24187591421208E+00 LUMO : 2 S 0.11291429129415E+00 Orbital Energies, all Irreps ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- S 1 1.00 -0.24187591421208E+00 -6.5818 S 2 0.00 0.11291429129415E+00 3.0726 P 1 0.00 0.44477424406479E+00 12.1029 S 3 0.00 0.15985795438954E+01 43.4996 D 1 0.00 0.26277648020682E+01 71.5051 All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 H 0.0000 1.0000 0.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 H 0.2720 0.6323 0.0956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 ======================================================================= Electrostatic potential at the Nuclei due to electrons and other nuclei ======================================================================= Atom Potential ---- --------- 1) H 0.92053706 ======================== No memory problems found ======================== Maximum number of active allocate calls: 385 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.96 System= 0.14 Elapsed= 2.40 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.62 0.00 2.22 0.00 0.52 1 INIT ................ 0.17 17.33 0.02 11.51 1.00 41.54 1 GEOMET ................ 0.04 4.29 0.03 18.50 0.14 5.67 1 INPUTA ................ 0.01 0.80 0.00 1.23 0.01 0.48 1 MAINSY ................ 0.02 2.21 0.01 10.59 0.26 10.82 1 SYMFIT ................ 0.00 0.33 0.00 1.88 0.01 0.34 1 CORORT ................ 0.00 0.33 0.00 0.33 0.00 0.21 1 SYMORB ................ 0.00 0.31 0.00 0.22 0.00 0.19 1 FITINT ................ 0.02 2.08 0.01 6.10 0.11 4.59 1 CLSMAT ................ 0.00 0.46 0.00 0.64 0.01 0.30 1 ORTHON ................ 0.02 1.78 0.00 0.65 0.02 0.94 1 GENPT ................ 0.03 2.78 0.01 3.75 0.04 1.59 1 PTBAS ................ 0.01 1.53 0.00 1.55 0.02 0.93 9 FOCKY ................ 0.06 53.21 0.00 23.57 0.07 24.83 9 FOCKTR ................ 0.00 1.14 0.00 0.59 0.00 0.51 9 SDIIS ................ 0.00 3.96 0.00 5.83 0.01 2.68 1 COREPS ................ 0.03 3.36 0.00 3.19 0.04 1.65 1 POPAN ................ 0.01 1.12 0.00 3.37 0.02 0.72 1 DEBYE ................ 0.00 0.38 0.00 0.61 0.01 0.25 1 EXIT PROCEDURE ......... 0.02 1.97 0.01 3.66 0.03 1.26 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) *************************************************************************************************** (LOGFILE) <09:18:06> DIRAC 2019.305 RunTime: Nov02-2023 09:18:06 Nodes: 1 Procs: 1 <09:18:06> NORMAL TERMINATION <09:18:06> END <09:18:07> ADF 2019.305 RunTime: Nov02-2023 09:18:07 Nodes: 1 Procs: 1 <09:18:07> Hydrogen (TZ2P) <09:18:07> RunType : CREATE <09:18:08> Net Charge: 0 (Nuclei minus Electrons) <09:18:08> Symmetry : ATOM Coordinates Atom X Y Z (Angstrom) 1.H 0.000000 0.000000 0.000000 <09:18:08> >>>> CORORT <09:18:08> >>>> FITINT <09:18:08> >>>> CLSMAT <09:18:08> >>>> ORTHON <09:18:08> >>>> GENPT <09:18:08> Block Length= 64 <09:18:08> >>>> PTBAS <09:18:08> >>>> CYCLE <09:18:08> CalcFitR12Fit <09:18:08> CalcFitCoeff <09:18:08> |Error| MaxErr Wt(A-DIIS) <09:18:08> 1 0.00000000 0.00000000 <09:18:08> 2 0.04561198 0.04549354 <09:18:08> 3 0.00623089 0.00575681 100.0 <09:18:09> 4 0.00053688 0.00053529 0.0 <09:18:09> 5 0.00002675 0.00002081 0.0 <09:18:09> 6 0.00000210 0.00000151 0.0 <09:18:09> 7 0.00000004 0.00000003 0.0 <09:18:09> 8 0.00000000 0.00000000 0.0 <09:18:09> SCF converged <09:18:09> 9 0.00000000 0.00000000 0.0 <09:18:09> >>>> POPAN <09:18:09> >>>> DEBYE <09:18:09> NORMAL TERMINATION <09:18:09> END ******************************************************************************* * * * -------------------------------- * * Amsterdam Modeling Suite (AMS) 2019.305 * * -------------------------------- * * r87280 2020-08-28 * * * * * * ===================== * * | | * * | D I R A C | * * | | * * ===================== * * * * * * Online information and documentation: https://www.scm.com/support/ * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using AMS results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of AMS, https://www.scm.com/license-terms/ * * * ********************** x86_64_linux_intel / intelmpi ************************ Licensed to: Prof. Mike Bauer / Sharcnet / London / CANADA 2022-11-29 19:00:49 SCM User ID: u8844 DIRAC 2019.305 RunTime: Nov02-2023 09:18:09 Nodes: 1 Procs: 1 Temporary files are created in /scratch/bryce/kid_0.1225572692 (0xBD00BD0) 1 NITROGEN ATOM all electron RELATIVISTIC, Point Nuc, A and c N J RN H ZN XION ANUC CLIGHT 5000 4100.00000000197.36710137 7.00000000 0.00000000 14.003074 0.1370360E+03 PH PHI EPS DEL DELRVR 0.30 0.30 2500.00 0.00001000 0.00001000 IDIRC NC1 NDEBU NPRIN IPUN IRCOR IWCOR 1 300 0 0 0 0 0 XALPHA XLATTER RNUC 0.70000000 0.00000000 0.00000000 Point Charge XN XL XJ XE XZ XDELL 1.0 0.0 0.5 -5.000 2.000 0.00000 2.0 0.0 0.5 -1.000 2.000 0.00000 2.0 1.0 0.5 -1.000 2.000 0.00000 2.0 1.0 1.5 -1.000 1.000 0.00000 ICORP= 0 NPCL= 0 DEMP=0.00 PEPS=0.000000 R(1)= 0.1000000E-08 D= 0.1005080E+01 RNUC= 0.0000000E+00 converged at cycle 25 DENSITY AVERAGING 0.3000 MAXIMUM ERROR IN R.V(R) IS 0.97905511E-05 Q,EY,EV,EZ,ESUM,ETOT,RHO 0.700000E+01 -0.796419E+01 -0.840156E+02 -0.127663E+03 -0.300692E+02 -0.538837E+02 0.270066E-14 DIRAC CALCULATION 1 NITROGEN ATOM all electron RELATIVISTIC, Point Nuc, A and c from libtc EXCHANGE COEFFICIENT= 0.7000000 TAIL CORRECTION= 0. NUCLEAR RADIUS= 0.000E+00 0 ORBITAL N L J ELECTRONS EIGENVALUE DELTA OF EIGENV. 1S1/2 1.0 0.0 0.5 2.000 -0.1403720E+02 0.4993583E-04 2S1/2 2.0 0.0 0.5 2.000 -0.6456810E+00 0.6544571E-05 2P1/2 2.0 1.0 0.5 2.000 -0.2347008E+00 0.5687228E-05 2P3/2 2.0 1.0 1.5 1.000 -0.2339893E+00 0.5679256E-05 NUCLEAR CHARGE= 7.000000 INTEGRAL OF CHARGE DENSITY= 7.000000 SUM OF THE ORBITAL ENERGIES= -30.0692 TOTAL ENERGY= -53.8837 KINETIC ENERGY= 53.9465 NUCLEAR ATTRACTION ENERGY= -127.6627 ELECTRON REPULSION ENERGY= 25.8056 EXCHANGE ENERGY= -5.9731 ******************************************************************************* D I R A C E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.12 System= 0.01 Elapsed= 0.25 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 2 >< ................ 0.00 0.01 0.00 0.11 0.00 0.01 1 EXIT PROCEDURE ......... 0.12 99.99 0.01 99.89 0.25 99.99 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Create N file=TZ2P-N XC hybrid PBE0 End relativistic ZORA Corepotentials t12.rel End ******************************************************************************* * * * -------------------------------- * * Amsterdam Modeling Suite (AMS) 2019.305 * * -------------------------------- * * r87280 2020-08-28 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: https://www.scm.com/support/ * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using AMS results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of AMS, https://www.scm.com/license-terms/ * * * ********************** x86_64_linux_intel / intelmpi ************************ Licensed to: Prof. Mike Bauer / Sharcnet / London / CANADA 2022-11-29 19:00:49 SCM User ID: u8844 ADF 2019.305 RunTime: Nov02-2023 09:18:10 Nodes: 1 Procs: 1 Temporary files are created in /scratch/bryce/kid_0.1917000724 (0xBD00BD0) Nitrogen (TZ2P) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: TZ2P-N Nitrogen (TZ2P) Core Potentials: file : t12.rel =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) Hybrid: PBE0 == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: scalar (ZORA,MAPA) == Not Default == Nuclear Charge Density Model: Point Charge Nuclei Core Treatment: Frozen Orbital(s) Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 2*2 P 3 D 0 F 0 ------------------------------------------------- Total: 7 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (N) ============== Valence Basis Sets: 10 ----------------------- 1 S 8.740000 1 S 5.900000 2 S 5.150000 2 S 2.500000 2 S 1.500000 2 P 3.680000 2 P 1.880000 2 P 1.000000 3 D 2.200000 4 F 3.300000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 17.480000 2 S 20.150000 2 S 13.990000 2 S 9.710000 2 S 6.740000 3 S 6.860000 3 S 5.040000 3 S 3.700000 3 S 2.720000 3 S 2.000000 2 P 11.320000 2 P 6.730000 3 P 5.920000 3 P 3.820000 3 P 2.460000 3 D 8.100000 3 D 5.080000 3 D 3.190000 3 D 2.000000 4 F 5.800000 4 F 3.600000 5 G 4.500000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== N 1 --------------------------------------------------------------------------- 0 0 0 0 8.740 1 0 0 0 0 5.900 2 0 0 0 1 5.150 3 0 0 0 1 2.500 4 0 0 0 1 1.500 5 1 0 0 0 3.680 6 0 1 0 0 3.680 7 0 0 1 0 3.680 8 1 0 0 0 1.880 9 0 1 0 0 1.880 10 0 0 1 0 1.880 11 1 0 0 0 1.000 12 0 1 0 0 1.000 13 0 0 1 0 1.000 14 2 0 0 0 2.200 15 1 1 0 0 2.200 16 1 0 1 0 2.200 17 0 2 0 0 2.200 18 0 1 1 0 2.200 19 0 0 2 0 2.200 20 3 0 0 0 3.300 21 2 1 0 0 3.300 22 2 0 1 0 3.300 23 1 2 0 0 3.300 24 1 1 1 0 3.300 25 1 0 2 0 3.300 26 0 3 0 0 3.300 27 0 2 1 0 3.300 28 0 1 2 0 3.300 29 0 0 3 0 3.300 30 Total number of charge fitting functions (nprimf) 84 Total number of Cartesian basis functions (naos) 30 Total number of Cartesian core functions (ncos) 0 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== N 1 --------------------------------------------------------------------------- 0 0 0 0 8.740 1 0 0 0 0 5.900 2 0 0 0 1 5.150 3 0 0 0 1 2.500 4 0 0 0 1 1.500 5 1 0 0 0 3.680 6 0 1 0 0 3.680 7 0 0 1 0 3.680 8 1 0 0 0 1.880 9 0 1 0 0 1.880 10 0 0 1 0 1.880 11 1 0 0 0 1.000 12 0 1 0 0 1.000 13 0 0 1 0 1.000 14 2 0 0 0 2.200 15 1 1 0 0 2.200 16 1 0 1 0 2.200 17 0 2 0 0 2.200 18 0 1 1 0 2.200 19 0 0 2 0 2.200 20 3 0 0 0 3.300 21 2 1 0 0 3.300 22 2 0 1 0 3.300 23 1 2 0 0 3.300 24 1 1 1 0 3.300 25 1 0 2 0 3.300 26 0 3 0 0 3.300 27 0 2 1 0 3.300 28 0 1 2 0 3.300 29 0 0 3 0 3.300 30 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Maximum vector length in NumInt loops: 128 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 300 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 Mixed ADIIS+SDIIS will be used Max number of expansion vectors: 10 Pure ADIIS when Max([F,P]) is above 0.1000000000 Pure SDIIS when Max([F,P]) is below 0.0010000000 Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 12.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-13 ------------------ Fit functions: 0.1000000000E-13 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-97 Overlap cut-off criterion AO matrix elements: 0.1000000000E-97 Cut-offs for Coulomb potential and fitted density:0.1000000000E-97 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-97 Progressive Convergence parameter: 0.000000000 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 465 465 =========================================== Numerical Integration : Fuzzy Cells (Becke) =========================================== Becke grid quality: VERYGOOD Lebedev angular grid order: min: 13 max: 41 Nr. of radial points: min: 72 max: 72 Total nr. of points: 72 Nr. of blocks: 1 Block length: 72 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ======================== Density Fitting (zlmFit) ======================== ZlmFit Fit Quality: VERYGOOD Max L-expansion: min: 0 max: 0 Nr. of radial interpolation points: min: 160 max: 160 ====================== RI Hartree-Fock Scheme ====================== Fit Set Quality : NORMAL Integration Quality : NORMAL Threshold Quality : NORMAL Response Quality : DEFAULT Is Range Separated : F RIHartreeFock Dependency: number of modified vectors: 0 ===== S C F *** ScaSCF *** ===== CYCLE 1 SCF Error: norm([F,P])= 0.000000000000, max([F,P])= 0.000000000000 orbitals (Q,E): --------------- S :1...5 ( 2.00 -24.5085) ( 2.00 -6.1038) ( 0.00 -2.6609) ( 0.00 0.7130) ( 0.00 53.9524) P :1...3 ( 3.00 -6.1221) ( 0.00 -2.6449) ( 0.00 -1.4094) D :1...1 ( 0.00 -2.7133) F :1...1 ( 0.00 -0.3303) CYCLE 2 SDIIS (wt 0.000): 1.0000 0.0000 A-DIIS (wt 1.000): 0.0000 1.0000 DIIS coefficients: 0.0000 1.0000 SCF Error: norm([F,P])= 6.499094898456, max([F,P])= 4.221582790242 orbitals (Q,E): --------------- S :1...3 ( 2.00 -11.2519) ( 2.00 -0.0346) ( 0.00 1.1653) P :1...2 ( 3.00 0.2152) ( 0.00 0.9734) D :1...1 ( 0.00 1.9040) F :1...1 ( 0.00 4.8205) CYCLE 3 SDIIS (wt 0.000): 0.2014 0.7986 A-DIIS (wt 1.000): 0.1446 0.8554 DIIS coefficients: 0.1446 0.8554 SCF Error: norm([F,P])= 2.282321028786, max([F,P])= 1.813607224311 orbitals (Q,E): --------------- S :1...3 ( 2.00 -15.8222) ( 2.00 -1.3860) ( 0.00 0.1912) P :1...2 ( 3.00 -0.8861) ( 0.00 0.0728) D :1...1 ( 0.00 0.8071) F :1...1 ( 0.00 3.5111) CYCLE 4 SDIIS (wt 0.000): -0.0731 0.2222 0.8509 A-DIIS (wt 1.000): 0.0000 0.0556 0.9444 DIIS coefficients: 0.0000 0.0556 0.9444 SCF Error: norm([F,P])= 1.098862224830, max([F,P])= 0.708941605190 orbitals (Q,E): --------------- S :1...3 ( 2.00 -13.8729) ( 2.00 -0.5477) ( 0.00 0.7123) P :1...2 ( 3.00 -0.0662) ( 0.00 0.4535) D :1...1 ( 0.00 1.4875) F :1...1 ( 0.00 4.3154) CYCLE 5 SDIIS (wt 0.000): -0.0224 -0.0886 0.3911 0.7199 A-DIIS (wt 1.000): 0.0000 0.0000 0.2990 0.7010 DIIS coefficients: 0.0000 0.0000 0.2990 0.7010 SCF Error: norm([F,P])= 0.680533714181, max([F,P])= 0.471977168826 orbitals (Q,E): --------------- S :1...3 ( 2.00 -14.7382) ( 2.00 -0.8648) ( 0.00 0.5121) P :1...2 ( 3.00 -0.3480) ( 0.00 0.2865) D :1...1 ( 0.00 1.2382) F :1...1 ( 0.00 4.0178) CYCLE 6 SDIIS (wt 0.000): 0.0023 -0.0078 -0.0719 0.1624 0.9150 A-DIIS (wt 1.000): 0.0000 0.0000 0.0000 0.0000 1.0000 DIIS coefficients: 0.0000 0.0000 0.0000 0.0000 1.0000 SCF Error: norm([F,P])= 0.175258240399, max([F,P])= 0.112719290642 orbitals (Q,E): --------------- S :1...3 ( 2.00 -14.4107) ( 2.00 -0.7217) ( 0.00 0.6040) P :1...2 ( 3.00 -0.2153) ( 0.00 0.3551) D :1...1 ( 0.00 1.3548) F :1...1 ( 0.00 4.1556) CYCLE 7 SDIIS (wt 0.000): -0.0006 0.0043 0.0385 -0.1930 0.0481 1.1027 A-DIIS (wt 1.000): 0.0000 0.0000 0.0000 0.0000 0.4157 0.5843 DIIS coefficients: 0.0000 0.0000 0.0000 0.0000 0.4157 0.5843 SCF Error: norm([F,P])= 0.152567548706, max([F,P])= 0.102511156791 orbitals (Q,E): --------------- S :1...3 ( 2.00 -14.5779) ( 2.00 -0.7871) ( 0.00 0.5632) P :1...2 ( 3.00 -0.2755) ( 0.00 0.3234) D :1...1 ( 0.00 1.3031) F :1...1 ( 0.00 4.0942) CYCLE 8 SDIIS (wt 0.916): -0.0001 0.0006 0.0039 -0.0189 -0.0270 0.1494 0.8921 A-DIIS (wt 0.084): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 DIIS coefficients: -0.0001 0.0006 0.0036 -0.0174 -0.0247 0.1368 0.9012 SCF Error: norm([F,P])= 0.013875684867, max([F,P])= 0.009325469509 orbitals (Q,E): --------------- S :1...3 ( 2.00 -14.5629) ( 2.00 -0.7809) ( 0.00 0.5671) P :1...2 ( 3.00 -0.2699) ( 0.00 0.3264) D :1...1 ( 0.00 1.3081) F :1...1 ( 0.00 4.1000) CYCLE 9 SDIIS (wt 1.000): 0.0000 -0.0000 -0.0001 0.0011 -0.0005 -0.0111 0.0039 1.0068 DIIS coefficients: 0.0000 -0.0000 -0.0001 0.0011 -0.0005 -0.0111 0.0039 1.0068 SCF Error: norm([F,P])= 0.000900478665, max([F,P])= 0.000606545863 orbitals (Q,E): --------------- S :1...3 ( 2.00 -14.5638) ( 2.00 -0.7813) ( 0.00 0.5669) P :1...2 ( 3.00 -0.2702) ( 0.00 0.3262) D :1...1 ( 0.00 1.3078) F :1...1 ( 0.00 4.0997) CYCLE 10 SDIIS (wt 1.000): -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0009 0.0313 0.9698 DIIS coefficients: -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0009 0.0313 0.9698 SCF Error: norm([F,P])= 0.000003393169, max([F,P])= 0.000001992177 orbitals (Q,E): --------------- S :1...3 ( 2.00 -14.5638) ( 2.00 -0.7813) ( 0.00 0.5669) P :1...2 ( 3.00 -0.2702) ( 0.00 0.3262) D :1...1 ( 0.00 1.3078) F :1...1 ( 0.00 4.0997) CYCLE 11 SDIIS (wt 1.000): -0.0000 0.0000 0.0000 -0.0000 -0.0017 -0.0350 1.0367 DIIS coefficients: -0.0000 0.0000 0.0000 -0.0000 -0.0017 -0.0350 1.0367 SCF Error: norm([F,P])= 0.000000259289, max([F,P])= 0.000000176161 orbitals (Q,E): --------------- S :1...3 ( 2.00 -14.5638) ( 2.00 -0.7813) ( 0.00 0.5669) P :1...2 ( 3.00 -0.2702) ( 0.00 0.3262) D :1...1 ( 0.00 1.3078) F :1...1 ( 0.00 4.0997) CYCLE 12 SDIIS (wt 1.000): 0.0000 0.0000 0.0002 -0.0387 1.0385 DIIS coefficients: 0.0000 0.0000 0.0002 -0.0387 1.0385 SCF Error: norm([F,P])= 0.000000015339, max([F,P])= 0.000000010439 orbitals (Q,E): --------------- S :1...3 ( 2.00 -14.5638) ( 2.00 -0.7813) ( 0.00 0.5669) P :1...2 ( 3.00 -0.2702) ( 0.00 0.3262) D :1...1 ( 0.00 1.3078) F :1...1 ( 0.00 4.0997) CYCLE 13 SDIIS (wt 1.000): -0.0000 0.0000 -0.0002 0.0205 0.9796 DIIS coefficients: -0.0000 0.0000 -0.0002 0.0205 0.9796 SCF Error: norm([F,P])= 0.000000000139, max([F,P])= 0.000000000081 orbitals (Q,E): --------------- S :1...3 ( 2.00 -14.5638) ( 2.00 -0.7813) ( 0.00 0.5669) P :1...2 ( 3.00 -0.2702) ( 0.00 0.3262) D :1...1 ( 0.00 1.3078) F :1...1 ( 0.00 4.0997) SCF CONVERGED CYCLE 14 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* Hartree-Fock exchange energy: -5.97290027100802 *** Using FIT density in Focky SDIIS (wt 1.000): -0.0000 -0.0000 0.0001 -0.0011 1.0010 DIIS coefficients: -0.0000 -0.0000 0.0001 -0.0011 1.0010 SCF Error: norm([F,P])= 0.000000000006, max([F,P])= 0.000000000004 Scaled ZORA Orbital Energies, per Irrep and Spin: ================================================= Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 2.000 -0.14563806211040E+02 -396.301 -1.40E-10 2 2.000 -0.78125892918665E+00 -21.259 -7.05E-11 3 0.000 0.56692309284148E+00 15.427 4 0.000 0.70361751490310E+01 191.464 5 0.000 0.64012782955545E+02 1741.876 P 1 3.000 -0.27020933715877E+00 -7.353 -6.16E-11 2 0.000 0.32624231098840E+00 8.878 3 0.000 0.34160064914713E+01 92.954 D 1 0.000 0.13077731226007E+01 35.586 F 1 0.000 0.40997018417736E+01 111.559 Partially Occupied: 1 P -0.27020933715877E+00 HOMO : 2 S -0.78125892918665E+00 LUMO : 2 P 0.32624231098840E+00 Orbital Energies, all Irreps ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- S 1 2.00 -0.14563806211040E+02 -396.3013 S 2 2.00 -0.78125892918665E+00 -21.2591 P 1 3.00 -0.27020933715877E+00 -7.3528 P 2 0.00 0.32624231098840E+00 8.8775 S 3 0.00 0.56692309284148E+00 15.4268 D 1 0.00 0.13077731226007E+01 35.5863 P 3 0.00 0.34160064914713E+01 92.9543 F 1 0.00 0.40997018417736E+01 111.5586 S 4 0.00 0.70361751490310E+01 191.4641 S 5 0.00 0.64012782955545E+02 1741.8765 All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 N 0.0000 4.0000 3.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 N 0.5234 1.4749 -0.0635 1.1957 0.8695 0.1329 0.1329 0.1329 0.5561 0.5561 0.5561 0.3110 0.3110 0.3110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 ======================================================================= Electrostatic potential at the Nuclei due to electrons and other nuclei ======================================================================= Atom Potential ---- --------- 1) N 18.27490406 ======================== No memory problems found ======================== Maximum number of active allocate calls: 483 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 1.18 System= 0.13 Elapsed= 1.64 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.53 0.00 1.50 0.00 0.60 1 INIT ................ 0.14 11.74 0.01 10.21 0.16 9.85 1 GEOMET ................ 0.04 3.39 0.02 14.97 0.17 10.65 1 INPUTA ................ 0.01 0.55 0.00 1.61 0.01 0.54 1 MAINSY ................ 0.02 1.69 0.01 5.56 0.05 3.20 1 SYMFIT ................ 0.00 0.24 0.00 0.00 0.00 0.21 1 CORORT ................ 0.00 0.13 0.00 0.10 0.00 0.16 1 SYMORB ................ 0.00 0.07 0.00 0.75 0.00 0.14 1 FITINT ................ 0.02 1.51 0.01 5.66 0.11 6.55 1 CLSMAT ................ 0.00 0.37 0.00 0.09 0.01 0.32 1 ORTHON ................ 0.02 1.28 0.00 1.41 0.02 1.08 1 GENPT ................ 0.03 2.52 0.00 2.98 0.04 2.17 1 PTBAS ................ 0.01 0.89 0.00 0.36 0.01 0.79 14 FOCKY ................ 0.05 63.64 0.00 43.67 0.06 52.85 14 FOCKTR ................ 0.00 1.56 0.00 1.04 0.00 1.22 14 SDIIS ................ 0.00 5.03 0.00 4.62 0.01 4.93 1 COREPS ................ 0.03 2.30 0.00 1.43 0.03 1.84 1 POPAN ................ 0.01 0.71 0.00 2.45 0.01 0.79 1 DEBYE ................ 0.00 0.21 0.00 0.05 0.00 0.25 1 EXIT PROCEDURE ......... 0.02 1.65 0.00 1.53 0.03 1.84 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) *************************************************************************************************** (LOGFILE) <09:18:06> DIRAC 2019.305 RunTime: Nov02-2023 09:18:06 Nodes: 1 Procs: 1 <09:18:06> NORMAL TERMINATION <09:18:06> END <09:18:07> ADF 2019.305 RunTime: Nov02-2023 09:18:07 Nodes: 1 Procs: 1 <09:18:07> Hydrogen (TZ2P) <09:18:07> RunType : CREATE <09:18:08> Net Charge: 0 (Nuclei minus Electrons) <09:18:08> Symmetry : ATOM Coordinates Atom X Y Z (Angstrom) 1.H 0.000000 0.000000 0.000000 <09:18:08> >>>> CORORT <09:18:08> >>>> FITINT <09:18:08> >>>> CLSMAT <09:18:08> >>>> ORTHON <09:18:08> >>>> GENPT <09:18:08> Block Length= 64 <09:18:08> >>>> PTBAS <09:18:08> >>>> CYCLE <09:18:08> CalcFitR12Fit <09:18:08> CalcFitCoeff <09:18:08> |Error| MaxErr Wt(A-DIIS) <09:18:08> 1 0.00000000 0.00000000 <09:18:08> 2 0.04561198 0.04549354 <09:18:08> 3 0.00623089 0.00575681 100.0 <09:18:09> 4 0.00053688 0.00053529 0.0 <09:18:09> 5 0.00002675 0.00002081 0.0 <09:18:09> 6 0.00000210 0.00000151 0.0 <09:18:09> 7 0.00000004 0.00000003 0.0 <09:18:09> 8 0.00000000 0.00000000 0.0 <09:18:09> SCF converged <09:18:09> 9 0.00000000 0.00000000 0.0 <09:18:09> >>>> POPAN <09:18:09> >>>> DEBYE <09:18:09> NORMAL TERMINATION <09:18:09> END <09:18:09> DIRAC 2019.305 RunTime: Nov02-2023 09:18:09 Nodes: 1 Procs: 1 <09:18:09> NORMAL TERMINATION <09:18:09> END <09:18:10> ADF 2019.305 RunTime: Nov02-2023 09:18:10 Nodes: 1 Procs: 1 <09:18:10> Nitrogen (TZ2P) <09:18:10> RunType : CREATE <09:18:10> Net Charge: 0 (Nuclei minus Electrons) <09:18:10> Symmetry : ATOM Coordinates Atom X Y Z (Angstrom) 1.N 0.000000 0.000000 0.000000 <09:18:10> >>>> CORORT <09:18:10> >>>> FITINT <09:18:11> >>>> CLSMAT <09:18:11> >>>> ORTHON <09:18:11> >>>> GENPT <09:18:11> Block Length= 72 <09:18:11> >>>> PTBAS <09:18:11> >>>> CYCLE <09:18:11> CalcFitR12Fit <09:18:11> CalcFitCoeff <09:18:11> |Error| MaxErr Wt(A-DIIS) <09:18:11> 1 0.00000000 0.00000000 <09:18:11> 2 6.49909490 4.22158279 100.0 <09:18:11> 3 2.28232103 1.81360722 100.0 <09:18:11> 4 1.09886222 0.70894161 100.0 <09:18:11> 5 0.68053371 0.47197717 100.0 <09:18:11> 6 0.17525824 0.11271929 100.0 <09:18:11> 7 0.15256755 0.10251116 100.0 <09:18:11> 8 0.01387568 0.00932547 8.4 <09:18:11> 9 0.00090048 0.00060655 0.0 <09:18:11> 10 0.00000339 0.00000199 0.0 <09:18:11> 11 0.00000026 0.00000018 0.0 <09:18:11> 12 0.00000002 0.00000001 0.0 <09:18:12> 13 0.00000000 0.00000000 0.0 <09:18:12> SCF converged <09:18:12> 14 0.00000000 0.00000000 0.0 <09:18:12> >>>> POPAN <09:18:12> >>>> DEBYE <09:18:12> NORMAL TERMINATION <09:18:12> END ******************************************************************************* * * * -------------------------------- * * Amsterdam Modeling Suite (AMS) 2019.305 * * -------------------------------- * * r87280 2020-08-28 * * * * * * ===================== * * | | * * | D I R A C | * * | | * * ===================== * * * * * * Online information and documentation: https://www.scm.com/support/ * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using AMS results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of AMS, https://www.scm.com/license-terms/ * * * ********************** x86_64_linux_intel / intelmpi ************************ Licensed to: Prof. Mike Bauer / Sharcnet / London / CANADA 2022-11-29 19:00:49 SCM User ID: u8844 DIRAC 2019.305 RunTime: Nov02-2023 09:18:12 Nodes: 1 Procs: 1 Temporary files are created in /scratch/bryce/kid_0.596942383 (0xBD00BD0) 1 CARBON ATOM all electron RELATIVISTIC, Point Nuc, A and c fr N J RN H ZN XION ANUC CLIGHT 5000 4100.00000000197.36710137 6.00000000 0.00000000 12.000000 0.1370360E+03 PH PHI EPS DEL DELRVR 0.30 0.30 2500.00 0.00001000 0.00001000 IDIRC NC1 NDEBU NPRIN IPUN IRCOR IWCOR 1 300 0 0 0 0 0 XALPHA XLATTER RNUC 0.70000000 0.00000000 0.00000000 Point Charge XN XL XJ XE XZ XDELL 1.0 0.0 0.5 -5.000 2.000 0.00000 2.0 0.0 0.5 -1.000 2.000 0.00000 2.0 1.0 0.5 -1.000 2.000 0.00000 2.0 1.0 1.5 -1.000 0.000 0.00000 ICORP= 0 NPCL= 0 DEMP=0.00 PEPS=0.000000 R(1)= 0.1000000E-08 D= 0.1005080E+01 RNUC= 0.0000000E+00 converged at cycle 26 DENSITY AVERAGING 0.3000 MAXIMUM ERROR IN R.V(R) IS 0.55010513E-05 Q,EY,EV,EZ,ESUM,ETOT,RHO 0.600000E+01 -0.610129E+01 -0.585189E+02 -0.876464E+02 -0.211985E+02 -0.372876E+02 0.164808E-14 DIRAC CALCULATION 1 CARBON ATOM all electron RELATIVISTIC, Point Nuc, A and c from libtc EXCHANGE COEFFICIENT= 0.7000000 TAIL CORRECTION= 0. NUCLEAR RADIUS= 0.000E+00 0 ORBITAL N L J ELECTRONS EIGENVALUE DELTA OF EIGENV. 1S1/2 1.0 0.0 0.5 2.000 -0.9959611E+01 0.1355092E-04 2S1/2 2.0 0.0 0.5 2.000 -0.4708542E+00 0.1106918E-05 2P1/2 2.0 1.0 0.5 2.000 -0.1687896E+00 0.8770186E-06 2P3/2 2.0 1.0 1.5 0.000 -0.1684646E+00 0.8770830E-06 NUCLEAR CHARGE= 6.000000 INTEGRAL OF CHARGE DENSITY= 6.000000 SUM OF THE ORBITAL ENERGIES= -21.1985 TOTAL ENERGY= -37.2876 KINETIC ENERGY= 37.3204 NUCLEAR ATTRACTION ENERGY= -87.6464 ELECTRON REPULSION ENERGY= 17.6144 EXCHANGE ENERGY= -4.5760 ******************************************************************************* D I R A C E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.14 System= 0.01 Elapsed= 0.45 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 2 >< ................ 0.00 0.01 0.00 0.08 0.00 0.00 1 EXIT PROCEDURE ......... 0.14 99.99 0.01 99.92 0.45 100.00 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Create C file=TZ2P-C XC hybrid PBE0 End relativistic ZORA Corepotentials t12.rel End ******************************************************************************* * * * -------------------------------- * * Amsterdam Modeling Suite (AMS) 2019.305 * * -------------------------------- * * r87280 2020-08-28 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: https://www.scm.com/support/ * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using AMS results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of AMS, https://www.scm.com/license-terms/ * * * ********************** x86_64_linux_intel / intelmpi ************************ Licensed to: Prof. Mike Bauer / Sharcnet / London / CANADA 2022-11-29 19:00:49 SCM User ID: u8844 ADF 2019.305 RunTime: Nov02-2023 09:18:13 Nodes: 1 Procs: 1 Temporary files are created in /scratch/bryce/kid_0.2119537223 (0xBD00BD0) Carbon (TZ2P) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: TZ2P-C Carbon (TZ2P) Core Potentials: file : t12.rel =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) Hybrid: PBE0 == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: scalar (ZORA,MAPA) == Not Default == Nuclear Charge Density Model: Point Charge Nuclei Core Treatment: Frozen Orbital(s) Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 2*2 P 2 D 0 F 0 ------------------------------------------------- Total: 6 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (C) ============== Valence Basis Sets: 10 ----------------------- 1 S 7.680000 1 S 5.000000 2 S 1.280000 2 S 2.100000 2 S 4.600000 2 P 0.820000 2 P 1.480000 2 P 2.940000 3 D 2.200000 4 F 3.300000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 15.360000 2 S 17.530000 2 S 12.070000 2 S 8.310000 2 S 5.730000 3 S 5.780000 3 S 4.220000 3 S 3.080000 3 S 2.250000 3 S 1.640000 2 P 9.880000 2 P 5.800000 3 P 5.050000 3 P 3.230000 3 P 2.060000 3 D 7.200000 3 D 4.400000 3 D 2.690000 3 D 1.640000 4 F 5.400000 4 F 3.550000 5 G 4.500000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 --------------------------------------------------------------------------- 0 0 0 0 7.680 1 0 0 0 0 5.000 2 0 0 0 1 1.280 3 0 0 0 1 2.100 4 0 0 0 1 4.600 5 1 0 0 0 0.820 6 0 1 0 0 0.820 7 0 0 1 0 0.820 8 1 0 0 0 1.480 9 0 1 0 0 1.480 10 0 0 1 0 1.480 11 1 0 0 0 2.940 12 0 1 0 0 2.940 13 0 0 1 0 2.940 14 2 0 0 0 2.200 15 1 1 0 0 2.200 16 1 0 1 0 2.200 17 0 2 0 0 2.200 18 0 1 1 0 2.200 19 0 0 2 0 2.200 20 3 0 0 0 3.300 21 2 1 0 0 3.300 22 2 0 1 0 3.300 23 1 2 0 0 3.300 24 1 1 1 0 3.300 25 1 0 2 0 3.300 26 0 3 0 0 3.300 27 0 2 1 0 3.300 28 0 1 2 0 3.300 29 0 0 3 0 3.300 30 Total number of charge fitting functions (nprimf) 84 Total number of Cartesian basis functions (naos) 30 Total number of Cartesian core functions (ncos) 0 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 --------------------------------------------------------------------------- 0 0 0 0 7.680 1 0 0 0 0 5.000 2 0 0 0 1 1.280 3 0 0 0 1 2.100 4 0 0 0 1 4.600 5 1 0 0 0 0.820 6 0 1 0 0 0.820 7 0 0 1 0 0.820 8 1 0 0 0 1.480 9 0 1 0 0 1.480 10 0 0 1 0 1.480 11 1 0 0 0 2.940 12 0 1 0 0 2.940 13 0 0 1 0 2.940 14 2 0 0 0 2.200 15 1 1 0 0 2.200 16 1 0 1 0 2.200 17 0 2 0 0 2.200 18 0 1 1 0 2.200 19 0 0 2 0 2.200 20 3 0 0 0 3.300 21 2 1 0 0 3.300 22 2 0 1 0 3.300 23 1 2 0 0 3.300 24 1 1 1 0 3.300 25 1 0 2 0 3.300 26 0 3 0 0 3.300 27 0 2 1 0 3.300 28 0 1 2 0 3.300 29 0 0 3 0 3.300 30 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Maximum vector length in NumInt loops: 128 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 300 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 Mixed ADIIS+SDIIS will be used Max number of expansion vectors: 10 Pure ADIIS when Max([F,P]) is above 0.1000000000 Pure SDIIS when Max([F,P]) is below 0.0010000000 Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 12.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-13 ------------------ Fit functions: 0.1000000000E-13 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-97 Overlap cut-off criterion AO matrix elements: 0.1000000000E-97 Cut-offs for Coulomb potential and fitted density:0.1000000000E-97 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-97 Progressive Convergence parameter: 0.000000000 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 465 465 =========================================== Numerical Integration : Fuzzy Cells (Becke) =========================================== Becke grid quality: VERYGOOD Lebedev angular grid order: min: 13 max: 41 Nr. of radial points: min: 72 max: 72 Total nr. of points: 72 Nr. of blocks: 1 Block length: 72 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ======================== Density Fitting (zlmFit) ======================== ZlmFit Fit Quality: VERYGOOD Max L-expansion: min: 0 max: 0 Nr. of radial interpolation points: min: 160 max: 160 ====================== RI Hartree-Fock Scheme ====================== Fit Set Quality : NORMAL Integration Quality : NORMAL Threshold Quality : NORMAL Response Quality : DEFAULT Is Range Separated : F RIHartreeFock Dependency: number of modified vectors: 0 ===== S C F *** ScaSCF *** ===== CYCLE 1 SCF Error: norm([F,P])= 0.000000000000, max([F,P])= 0.000000000000 orbitals (Q,E): --------------- S :1...5 ( 2.00 -18.0043) ( 2.00 -4.4778) ( 0.00 -1.9487) ( 0.00 0.6764) ( 0.00 42.5219) P :1...3 ( 2.00 -4.5000) ( 0.00 -1.9811) ( 0.00 -1.0851) D :1...1 ( 0.00 -1.9800) F :1...1 ( 0.00 0.4946) CYCLE 2 SDIIS (wt 0.000): 1.0000 0.0000 A-DIIS (wt 1.000): 0.0000 1.0000 DIIS coefficients: 0.0000 1.0000 SCF Error: norm([F,P])= 4.513923065520, max([F,P])= 3.324308960328 orbitals (Q,E): --------------- S :1...3 ( 2.00 -8.1314) ( 2.00 -0.0550) ( 0.00 0.8219) P :1...2 ( 2.00 0.1386) ( 0.00 0.6105) D :1...1 ( 0.00 1.8370) F :1...1 ( 0.00 4.7374) CYCLE 3 SDIIS (wt 0.000): 0.1875 0.8125 A-DIIS (wt 1.000): 0.0000 1.0000 DIIS coefficients: 0.0000 1.0000 SCF Error: norm([F,P])= 1.409625473182, max([F,P])= 1.159586118675 orbitals (Q,E): --------------- S :1...3 ( 2.00 -11.6326) ( 2.00 -1.0906) ( 0.00 0.0926) P :1...2 ( 2.00 -0.7052) ( 0.00 0.0060) D :1...1 ( 0.00 0.8085) F :1...1 ( 0.00 3.5297) CYCLE 4 SDIIS (wt 0.000): -0.0695 0.2610 0.8085 A-DIIS (wt 1.000): 0.0000 0.1280 0.8720 DIIS coefficients: 0.0000 0.1280 0.8720 SCF Error: norm([F,P])= 0.797137859335, max([F,P])= 0.628605495087 orbitals (Q,E): --------------- S :1...3 ( 2.00 -10.0042) ( 2.00 -0.4572) ( 0.00 0.4913) P :1...2 ( 2.00 -0.0774) ( 0.00 0.2650) D :1...1 ( 0.00 1.4201) F :1...1 ( 0.00 4.2397) CYCLE 5 SDIIS (wt 0.000): -0.0147 -0.0704 0.2604 0.8246 A-DIIS (wt 1.000): 0.0000 0.0000 0.0000 1.0000 DIIS coefficients: 0.0000 0.0000 0.0000 1.0000 SCF Error: norm([F,P])= 0.294787268461, max([F,P])= 0.238475455676 orbitals (Q,E): --------------- S :1...3 ( 2.00 -10.6925) ( 2.00 -0.6958) ( 0.00 0.3412) P :1...2 ( 2.00 -0.2913) ( 0.00 0.1548) D :1...1 ( 0.00 1.1898) F :1...1 ( 0.00 3.9687) CYCLE 6 SDIIS (wt 0.000): 0.0027 -0.0131 -0.0984 0.3460 0.7628 A-DIIS (wt 1.000): 0.0000 0.0000 0.0000 0.2560 0.7440 DIIS coefficients: 0.0000 0.0000 0.0000 0.2560 0.7440 SCF Error: norm([F,P])= 0.199803925824, max([F,P])= 0.157395724238 orbitals (Q,E): --------------- S :1...3 ( 2.00 -10.3452) ( 2.00 -0.5605) ( 0.00 0.4282) P :1...2 ( 2.00 -0.1648) ( 0.00 0.2130) D :1...1 ( 0.00 1.3216) F :1...1 ( 0.00 4.1224) CYCLE 7 SDIIS (wt 0.634): -0.0002 0.0023 0.0036 -0.1124 0.0785 1.0281 A-DIIS (wt 0.366): 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 DIIS coefficients: -0.0001 0.0014 0.0023 -0.0713 0.0498 1.0178 SCF Error: norm([F,P])= 0.046827858280, max([F,P])= 0.037256179210 orbitals (Q,E): --------------- S :1...3 ( 2.00 -10.4264) ( 2.00 -0.5896) ( 0.00 0.4098) P :1...2 ( 2.00 -0.1913) ( 0.00 0.2000) D :1...1 ( 0.00 1.2934) F :1...1 ( 0.00 4.0892) CYCLE 8 SDIIS (wt 0.915): -0.0001 0.0007 0.0057 -0.0345 -0.0348 0.3230 0.7400 A-DIIS (wt 0.085): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 DIIS coefficients: -0.0001 0.0007 0.0052 -0.0316 -0.0319 0.2956 0.7621 SCF Error: norm([F,P])= 0.011993306348, max([F,P])= 0.009416911037 orbitals (Q,E): --------------- S :1...3 ( 2.00 -10.4090) ( 2.00 -0.5829) ( 0.00 0.4143) P :1...2 ( 2.00 -0.1852) ( 0.00 0.2030) D :1...1 ( 0.00 1.3000) F :1...1 ( 0.00 4.0969) CYCLE 9 SDIIS (wt 1.000): 0.0000 -0.0000 -0.0003 -0.0003 0.0046 0.0028 0.0051 0.9881 DIIS coefficients: 0.0000 -0.0000 -0.0003 -0.0003 0.0046 0.0028 0.0051 0.9881 SCF Error: norm([F,P])= 0.000700421586, max([F,P])= 0.000549378535 orbitals (Q,E): --------------- S :1...3 ( 2.00 -10.4100) ( 2.00 -0.5832) ( 0.00 0.4140) P :1...2 ( 2.00 -0.1855) ( 0.00 0.2028) D :1...1 ( 0.00 1.2996) F :1...1 ( 0.00 4.0965) CYCLE 10 SDIIS (wt 1.000): -0.0000 -0.0000 0.0000 0.0001 -0.0001 -0.0006 0.0008 0.0028 0.9970 DIIS coefficients: -0.0000 -0.0000 0.0000 0.0001 -0.0001 -0.0006 0.0008 0.0028 0.9970 SCF Error: norm([F,P])= 0.000003201102, max([F,P])= 0.000002602964 orbitals (Q,E): --------------- S :1...3 ( 2.00 -10.4100) ( 2.00 -0.5832) ( 0.00 0.4140) P :1...2 ( 2.00 -0.1855) ( 0.00 0.2028) D :1...1 ( 0.00 1.2996) F :1...1 ( 0.00 4.0965) CYCLE 11 SDIIS (wt 1.000): -0.0000 0.0000 0.0000 0.0000 0.0003 -0.0369 1.0366 DIIS coefficients: -0.0000 0.0000 0.0000 0.0000 0.0003 -0.0369 1.0366 SCF Error: norm([F,P])= 0.000000025574, max([F,P])= 0.000000017148 orbitals (Q,E): --------------- S :1...3 ( 2.00 -10.4100) ( 2.00 -0.5832) ( 0.00 0.4140) P :1...2 ( 2.00 -0.1855) ( 0.00 0.2028) D :1...1 ( 0.00 1.2996) F :1...1 ( 0.00 4.0965) CYCLE 12 SDIIS (wt 1.000): -0.0000 -0.0000 0.0003 -0.0117 1.0114 DIIS coefficients: -0.0000 -0.0000 0.0003 -0.0117 1.0114 SCF Error: norm([F,P])= 0.000000000965, max([F,P])= 0.000000000771 orbitals (Q,E): --------------- S :1...3 ( 2.00 -10.4100) ( 2.00 -0.5832) ( 0.00 0.4140) P :1...2 ( 2.00 -0.1855) ( 0.00 0.2028) D :1...1 ( 0.00 1.2996) F :1...1 ( 0.00 4.0965) SCF CONVERGED CYCLE 13 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* Hartree-Fock exchange energy: -4.64677566006245 *** Using FIT density in Focky SDIIS (wt 1.000): -0.0000 0.0003 -0.0094 1.0091 DIIS coefficients: -0.0000 0.0003 -0.0094 1.0091 SCF Error: norm([F,P])= 0.000000000008, max([F,P])= 0.000000000005 Scaled ZORA Orbital Energies, per Irrep and Spin: ================================================= Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 2.000 -0.10409960327679E+02 -283.269 -1.25E-10 2 2.000 -0.58323110888970E+00 -15.871 -1.18E-10 3 0.000 0.41400302226510E+00 11.266 4 0.000 0.55481319637572E+01 150.972 5 0.000 0.50361042324668E+02 1370.394 P 1 2.000 -0.18549335704732E+00 -5.048 -6.95E-11 2 0.000 0.20282281647635E+00 5.519 3 0.000 0.21242795458960E+01 57.805 D 1 0.000 0.12995964580643E+01 35.364 F 1 0.000 0.40964924227816E+01 111.471 Partially Occupied: 1 P -0.18549335704732E+00 HOMO : 2 S -0.58323110888970E+00 LUMO : 2 P 0.20282281647635E+00 Orbital Energies, all Irreps ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- S 1 2.00 -0.10409960327679E+02 -283.2694 S 2 2.00 -0.58323110888970E+00 -15.8705 P 1 2.00 -0.18549335704732E+00 -5.0475 P 2 0.00 0.20282281647635E+00 5.5191 S 3 0.00 0.41400302226510E+00 11.2656 D 1 0.00 0.12995964580643E+01 35.3638 P 3 0.00 0.21242795458960E+01 57.8046 F 1 0.00 0.40964924227816E+01 111.4712 S 4 0.00 0.55481319637572E+01 150.9724 S 5 0.00 0.50361042324668E+02 1370.3937 All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 C -0.0000 4.0000 2.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 C 0.4759 1.5373 0.9030 1.1601 -0.0763 0.1969 0.1969 0.1969 0.3742 0.3742 0.3742 0.0955 0.0955 0.0955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross Charges per Atom (Z minus electrons) ========================================== -0.0000 Net Total: -0.00000000 ======================================================================= Electrostatic potential at the Nuclei due to electrons and other nuclei ======================================================================= Atom Potential ---- --------- 1) C 14.64868509 ======================== No memory problems found ======================== Maximum number of active allocate calls: 483 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 1.04 System= 0.10 Elapsed= 1.44 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.59 0.00 1.82 0.00 0.69 1 INIT ................ 0.13 12.33 0.01 6.26 0.16 11.38 1 GEOMET ................ 0.04 4.13 0.01 10.29 0.14 9.85 1 INPUTA ................ 0.01 0.51 0.00 2.92 0.01 0.62 1 MAINSY ................ 0.03 3.25 0.01 8.80 0.08 5.31 1 SYMFIT ................ 0.00 0.28 0.00 0.96 0.00 0.32 1 CORORT ................ 0.00 0.20 0.00 0.38 0.00 0.23 1 SYMORB ................ 0.00 0.17 0.00 0.85 0.00 0.23 1 FITINT ................ 0.02 1.83 0.01 4.99 0.11 7.38 1 CLSMAT ................ 0.00 0.21 0.00 0.40 0.00 0.24 1 ORTHON ................ 0.01 0.92 0.00 0.30 0.01 0.75 1 GENPT ................ 0.02 1.87 0.00 2.43 0.02 1.66 1 PTBAS ................ 0.01 0.49 0.00 2.71 0.01 0.66 13 FOCKY ................ 0.05 62.56 0.00 34.75 0.06 49.80 13 FOCKTR ................ 0.00 1.32 0.00 2.14 0.00 1.12 13 SDIIS ................ 0.00 4.21 0.00 8.79 0.01 4.61 1 COREPS ................ 0.03 2.48 0.00 3.36 0.03 2.11 1 POPAN ................ 0.01 0.86 0.00 2.52 0.01 0.87 1 DEBYE ................ 0.00 0.10 0.00 1.43 0.00 0.24 1 EXIT PROCEDURE ......... 0.02 1.71 0.00 3.92 0.03 1.94 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) *************************************************************************************************** (LOGFILE) <09:18:06> DIRAC 2019.305 RunTime: Nov02-2023 09:18:06 Nodes: 1 Procs: 1 <09:18:06> NORMAL TERMINATION <09:18:06> END <09:18:07> ADF 2019.305 RunTime: Nov02-2023 09:18:07 Nodes: 1 Procs: 1 <09:18:07> Hydrogen (TZ2P) <09:18:07> RunType : CREATE <09:18:08> Net Charge: 0 (Nuclei minus Electrons) <09:18:08> Symmetry : ATOM Coordinates Atom X Y Z (Angstrom) 1.H 0.000000 0.000000 0.000000 <09:18:08> >>>> CORORT <09:18:08> >>>> FITINT <09:18:08> >>>> CLSMAT <09:18:08> >>>> ORTHON <09:18:08> >>>> GENPT <09:18:08> Block Length= 64 <09:18:08> >>>> PTBAS <09:18:08> >>>> CYCLE <09:18:08> CalcFitR12Fit <09:18:08> CalcFitCoeff <09:18:08> |Error| MaxErr Wt(A-DIIS) <09:18:08> 1 0.00000000 0.00000000 <09:18:08> 2 0.04561198 0.04549354 <09:18:08> 3 0.00623089 0.00575681 100.0 <09:18:09> 4 0.00053688 0.00053529 0.0 <09:18:09> 5 0.00002675 0.00002081 0.0 <09:18:09> 6 0.00000210 0.00000151 0.0 <09:18:09> 7 0.00000004 0.00000003 0.0 <09:18:09> 8 0.00000000 0.00000000 0.0 <09:18:09> SCF converged <09:18:09> 9 0.00000000 0.00000000 0.0 <09:18:09> >>>> POPAN <09:18:09> >>>> DEBYE <09:18:09> NORMAL TERMINATION <09:18:09> END <09:18:09> DIRAC 2019.305 RunTime: Nov02-2023 09:18:09 Nodes: 1 Procs: 1 <09:18:09> NORMAL TERMINATION <09:18:09> END <09:18:10> ADF 2019.305 RunTime: Nov02-2023 09:18:10 Nodes: 1 Procs: 1 <09:18:10> Nitrogen (TZ2P) <09:18:10> RunType : CREATE <09:18:10> Net Charge: 0 (Nuclei minus Electrons) <09:18:10> Symmetry : ATOM Coordinates Atom X Y Z (Angstrom) 1.N 0.000000 0.000000 0.000000 <09:18:10> >>>> CORORT <09:18:10> >>>> FITINT <09:18:11> >>>> CLSMAT <09:18:11> >>>> ORTHON <09:18:11> >>>> GENPT <09:18:11> Block Length= 72 <09:18:11> >>>> PTBAS <09:18:11> >>>> CYCLE <09:18:11> CalcFitR12Fit <09:18:11> CalcFitCoeff <09:18:11> |Error| MaxErr Wt(A-DIIS) <09:18:11> 1 0.00000000 0.00000000 <09:18:11> 2 6.49909490 4.22158279 100.0 <09:18:11> 3 2.28232103 1.81360722 100.0 <09:18:11> 4 1.09886222 0.70894161 100.0 <09:18:11> 5 0.68053371 0.47197717 100.0 <09:18:11> 6 0.17525824 0.11271929 100.0 <09:18:11> 7 0.15256755 0.10251116 100.0 <09:18:11> 8 0.01387568 0.00932547 8.4 <09:18:11> 9 0.00090048 0.00060655 0.0 <09:18:11> 10 0.00000339 0.00000199 0.0 <09:18:11> 11 0.00000026 0.00000018 0.0 <09:18:11> 12 0.00000002 0.00000001 0.0 <09:18:12> 13 0.00000000 0.00000000 0.0 <09:18:12> SCF converged <09:18:12> 14 0.00000000 0.00000000 0.0 <09:18:12> >>>> POPAN <09:18:12> >>>> DEBYE <09:18:12> NORMAL TERMINATION <09:18:12> END <09:18:12> DIRAC 2019.305 RunTime: Nov02-2023 09:18:12 Nodes: 1 Procs: 1 <09:18:12> NORMAL TERMINATION <09:18:12> END <09:18:13> ADF 2019.305 RunTime: Nov02-2023 09:18:13 Nodes: 1 Procs: 1 <09:18:13> Carbon (TZ2P) <09:18:13> RunType : CREATE <09:18:13> Net Charge: 0 (Nuclei minus Electrons) <09:18:13> Symmetry : ATOM Coordinates Atom X Y Z (Angstrom) 1.C 0.000000 0.000000 0.000000 <09:18:13> >>>> CORORT <09:18:13> >>>> FITINT <09:18:13> >>>> CLSMAT <09:18:13> >>>> ORTHON <09:18:13> >>>> GENPT <09:18:13> Block Length= 72 <09:18:13> >>>> PTBAS <09:18:13> >>>> CYCLE <09:18:13> CalcFitR12Fit <09:18:13> CalcFitCoeff <09:18:13> |Error| MaxErr Wt(A-DIIS) <09:18:13> 1 0.00000000 0.00000000 <09:18:13> 2 4.51392307 3.32430896 100.0 <09:18:13> 3 1.40962547 1.15958612 100.0 <09:18:13> 4 0.79713786 0.62860550 100.0 <09:18:13> 5 0.29478727 0.23847546 100.0 <09:18:14> 6 0.19980393 0.15739572 100.0 <09:18:14> 7 0.04682786 0.03725618 36.6 <09:18:14> 8 0.01199331 0.00941691 8.5 <09:18:14> 9 0.00070042 0.00054938 0.0 <09:18:14> 10 0.00000320 0.00000260 0.0 <09:18:14> 11 0.00000003 0.00000002 0.0 <09:18:14> 12 0.00000000 0.00000000 0.0 <09:18:14> SCF converged <09:18:14> 13 0.00000000 0.00000000 0.0 <09:18:14> >>>> POPAN <09:18:14> >>>> DEBYE <09:18:14> NORMAL TERMINATION <09:18:14> END ******************************************************************************* * * * -------------------------------- * * Amsterdam Modeling Suite (AMS) 2019.305 * * -------------------------------- * * r87280 2020-08-28 * * * * * * ===================== * * | | * * | D I R A C | * * | | * * ===================== * * * * * * Online information and documentation: https://www.scm.com/support/ * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using AMS results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of AMS, https://www.scm.com/license-terms/ * * * ********************** x86_64_linux_intel / intelmpi ************************ Licensed to: Prof. Mike Bauer / Sharcnet / London / CANADA 2022-11-29 19:00:49 SCM User ID: u8844 DIRAC 2019.305 RunTime: Nov02-2023 09:18:14 Nodes: 1 Procs: 1 Temporary files are created in /scratch/bryce/kid_0.1749598149 (0xBD00BD0) 1 OXYGEN ATOM all electron RELATIVISTIC, Point Nuc, A and c fr N J RN H ZN XION ANUC CLIGHT 5000 4100.00000000197.36710137 8.00000000 0.00000000 15.994914 0.1370360E+03 PH PHI EPS DEL DELRVR 0.30 0.30 2500.00 0.00001000 0.00001000 IDIRC NC1 NDEBU NPRIN IPUN IRCOR IWCOR 1 300 0 0 0 0 0 XALPHA XLATTER RNUC 0.70000000 0.00000000 0.00000000 Point Charge XN XL XJ XE XZ XDELL 1.0 0.0 0.5 -5.000 2.000 0.00000 2.0 0.0 0.5 -1.000 2.000 0.00000 2.0 1.0 0.5 -1.000 2.000 0.00000 2.0 1.0 1.5 -1.000 2.000 0.00000 ICORP= 0 NPCL= 0 DEMP=0.00 PEPS=0.000000 R(1)= 0.1000000E-08 D= 0.1005080E+01 RNUC= 0.0000000E+00 converged at cycle 28 DENSITY AVERAGING 0.2400 MAXIMUM ERROR IN R.V(R) IS 0.81125670E-05 Q,EY,EV,EZ,ESUM,ETOT,RHO 0.800000E+01 -0.101247E+02 -0.114961E+03 -0.177573E+03 -0.405053E+02 -0.743427E+02 0.414766E-14 DIRAC CALCULATION 1 OXYGEN ATOM all electron RELATIVISTIC, Point Nuc, A and c from libtc EXCHANGE COEFFICIENT= 0.7000000 TAIL CORRECTION= 0. NUCLEAR RADIUS= 0.000E+00 0 ORBITAL N L J ELECTRONS EIGENVALUE DELTA OF EIGENV. 1S1/2 1.0 0.0 0.5 2.000 -0.1880014E+02 0.7264358E-06 2S1/2 2.0 0.0 0.5 2.000 -0.8412236E+00 0.5932752E-05 2P1/2 2.0 1.0 0.5 2.000 -0.3063203E+00 0.5998471E-05 2P3/2 2.0 1.0 1.5 2.000 -0.3049609E+00 0.5986971E-05 NUCLEAR CHARGE= 8.000000 INTEGRAL OF CHARGE DENSITY= 8.000000 SUM OF THE ORBITAL ENERGIES= -40.5053 TOTAL ENERGY= -74.3427 KINETIC ENERGY= 74.4552 NUCLEAR ATTRACTION ENERGY= -177.5730 ELECTRON REPULSION ENERGY= 36.3686 EXCHANGE ENERGY= -7.5935 ******************************************************************************* D I R A C E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.14 System= 0.01 Elapsed= 0.22 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 2 >< ................ 0.00 0.00 0.00 0.10 0.00 0.01 1 EXIT PROCEDURE ......... 0.14 100.00 0.01 99.90 0.22 99.99 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Create O file=TZ2P-O XC hybrid PBE0 End relativistic ZORA Corepotentials t12.rel End ******************************************************************************* * * * -------------------------------- * * Amsterdam Modeling Suite (AMS) 2019.305 * * -------------------------------- * * r87280 2020-08-28 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: https://www.scm.com/support/ * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using AMS results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of AMS, https://www.scm.com/license-terms/ * * * ********************** x86_64_linux_intel / intelmpi ************************ Licensed to: Prof. Mike Bauer / Sharcnet / London / CANADA 2022-11-29 19:00:49 SCM User ID: u8844 ADF 2019.305 RunTime: Nov02-2023 09:18:15 Nodes: 1 Procs: 1 Temporary files are created in /scratch/bryce/kid_0.229109500 (0xBD00BD0) Oxygen (TZ2P) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: TZ2P-O Oxygen (TZ2P) Core Potentials: file : t12.rel =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) Hybrid: PBE0 == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: scalar (ZORA,MAPA) == Not Default == Nuclear Charge Density Model: Point Charge Nuclei Core Treatment: Frozen Orbital(s) Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 2*2 P 4 D 0 F 0 ------------------------------------------------- Total: 8 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (O) ============== Valence Basis Sets: 10 ----------------------- 1 S 9.800000 1 S 6.800000 2 S 7.580000 2 S 2.880000 2 S 1.720000 2 P 4.080000 2 P 2.080000 2 P 1.120000 3 D 2.000000 4 F 3.000000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 19.600000 2 S 22.600000 2 S 15.680000 2 S 10.890000 2 S 7.560000 3 S 7.690000 3 S 5.650000 3 S 4.150000 3 S 3.050000 3 S 2.240000 2 P 12.860000 2 P 7.680000 3 P 6.780000 3 P 4.390000 3 P 2.840000 3 D 8.800000 3 D 5.580000 3 D 3.530000 3 D 2.240000 4 F 6.200000 4 F 3.700000 5 G 4.500000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== O 1 --------------------------------------------------------------------------- 0 0 0 0 9.800 1 0 0 0 0 6.800 2 0 0 0 1 7.580 3 0 0 0 1 2.880 4 0 0 0 1 1.720 5 1 0 0 0 4.080 6 0 1 0 0 4.080 7 0 0 1 0 4.080 8 1 0 0 0 2.080 9 0 1 0 0 2.080 10 0 0 1 0 2.080 11 1 0 0 0 1.120 12 0 1 0 0 1.120 13 0 0 1 0 1.120 14 2 0 0 0 2.000 15 1 1 0 0 2.000 16 1 0 1 0 2.000 17 0 2 0 0 2.000 18 0 1 1 0 2.000 19 0 0 2 0 2.000 20 3 0 0 0 3.000 21 2 1 0 0 3.000 22 2 0 1 0 3.000 23 1 2 0 0 3.000 24 1 1 1 0 3.000 25 1 0 2 0 3.000 26 0 3 0 0 3.000 27 0 2 1 0 3.000 28 0 1 2 0 3.000 29 0 0 3 0 3.000 30 Total number of charge fitting functions (nprimf) 84 Total number of Cartesian basis functions (naos) 30 Total number of Cartesian core functions (ncos) 0 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== O 1 --------------------------------------------------------------------------- 0 0 0 0 9.800 1 0 0 0 0 6.800 2 0 0 0 1 7.580 3 0 0 0 1 2.880 4 0 0 0 1 1.720 5 1 0 0 0 4.080 6 0 1 0 0 4.080 7 0 0 1 0 4.080 8 1 0 0 0 2.080 9 0 1 0 0 2.080 10 0 0 1 0 2.080 11 1 0 0 0 1.120 12 0 1 0 0 1.120 13 0 0 1 0 1.120 14 2 0 0 0 2.000 15 1 1 0 0 2.000 16 1 0 1 0 2.000 17 0 2 0 0 2.000 18 0 1 1 0 2.000 19 0 0 2 0 2.000 20 3 0 0 0 3.000 21 2 1 0 0 3.000 22 2 0 1 0 3.000 23 1 2 0 0 3.000 24 1 1 1 0 3.000 25 1 0 2 0 3.000 26 0 3 0 0 3.000 27 0 2 1 0 3.000 28 0 1 2 0 3.000 29 0 0 3 0 3.000 30 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Maximum vector length in NumInt loops: 128 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 300 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 Mixed ADIIS+SDIIS will be used Max number of expansion vectors: 10 Pure ADIIS when Max([F,P]) is above 0.1000000000 Pure SDIIS when Max([F,P]) is below 0.0010000000 Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 12.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-13 ------------------ Fit functions: 0.1000000000E-13 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-97 Overlap cut-off criterion AO matrix elements: 0.1000000000E-97 Cut-offs for Coulomb potential and fitted density:0.1000000000E-97 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-97 Progressive Convergence parameter: 0.000000000 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 465 465 =========================================== Numerical Integration : Fuzzy Cells (Becke) =========================================== Becke grid quality: VERYGOOD Lebedev angular grid order: min: 13 max: 41 Nr. of radial points: min: 68 max: 68 Total nr. of points: 68 Nr. of blocks: 1 Block length: 68 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ======================== Density Fitting (zlmFit) ======================== ZlmFit Fit Quality: VERYGOOD Max L-expansion: min: 0 max: 0 Nr. of radial interpolation points: min: 180 max: 180 ====================== RI Hartree-Fock Scheme ====================== Fit Set Quality : NORMAL Integration Quality : NORMAL Threshold Quality : NORMAL Response Quality : DEFAULT Is Range Separated : F RIHartreeFock Dependency: number of modified vectors: 0 ===== S C F *** ScaSCF *** ===== CYCLE 1 SCF Error: norm([F,P])= 0.000000000000, max([F,P])= 0.000000000000 orbitals (Q,E): --------------- S :1...5 ( 2.00 -32.0157) ( 2.00 -7.9419) ( 0.00 -3.4652) ( 0.00 4.2896) ( 0.00 109.0744) P :1...3 ( 4.00 -8.0011) ( 0.00 -3.4871) ( 0.00 -1.8916) D :1...1 ( 0.00 -3.3333) F :1...1 ( 0.00 -1.5001) CYCLE 2 SDIIS (wt 0.000): 1.0000 -0.0000 A-DIIS (wt 1.000): 0.0000 1.0000 DIIS coefficients: 0.0000 1.0000 SCF Error: norm([F,P])= 8.812841661471, max([F,P])= 5.520616105623 orbitals (Q,E): --------------- S :1...3 ( 2.00 -15.0445) ( 2.00 -0.0219) ( 0.00 1.7584) P :1...2 ( 4.00 0.2504) ( 0.00 1.2126) D :1...1 ( 0.00 1.6316) F :1...1 ( 0.00 4.0626) CYCLE 3 SDIIS (wt 0.000): 0.2124 0.7876 A-DIIS (wt 1.000): 0.2709 0.7291 DIIS coefficients: 0.2709 0.7291 SCF Error: norm([F,P])= 3.380651953696, max([F,P])= 2.385325758361 orbitals (Q,E): --------------- S :1...3 ( 2.00 -20.5002) ( 2.00 -1.6784) ( 0.00 0.3864) P :1...2 ( 4.00 -1.0391) ( 0.00 0.1158) D :1...1 ( 0.00 0.6785) F :1...1 ( 0.00 2.9054) CYCLE 4 SDIIS (wt 0.000): -0.0598 0.1874 0.8724 A-DIIS (wt 1.000): 0.0000 0.0000 1.0000 DIIS coefficients: 0.0000 0.0000 1.0000 SCF Error: norm([F,P])= 1.299264467288, max([F,P])= 0.657006287592 orbitals (Q,E): --------------- S :1...3 ( 2.00 -18.4470) ( 2.00 -0.6561) ( 0.00 1.0992) P :1...2 ( 4.00 -0.0618) ( 0.00 0.5706) D :1...1 ( 0.00 1.3143) F :1...1 ( 0.00 3.6713) CYCLE 5 SDIIS (wt 0.000): -0.0189 -0.0927 0.4938 0.6178 A-DIIS (wt 1.000): 0.0000 0.0000 0.5221 0.4779 DIIS coefficients: 0.0000 0.0000 0.5221 0.4779 SCF Error: norm([F,P])= 1.253748921301, max([F,P])= 0.708846705907 orbitals (Q,E): --------------- S :1...3 ( 2.00 -19.3911) ( 2.00 -1.0184) ( 0.00 0.8386) P :1...2 ( 4.00 -0.3808) ( 0.00 0.3868) D :1...1 ( 0.00 1.1099) F :1...1 ( 0.00 3.4243) CYCLE 6 SDIIS (wt 0.873): 0.0029 -0.0017 -0.0111 0.0135 0.9965 A-DIIS (wt 0.127): 0.0000 0.0000 0.0000 0.0000 1.0000 DIIS coefficients: 0.0025 -0.0015 -0.0097 0.0118 0.9969 SCF Error: norm([F,P])= 0.026167985452, max([F,P])= 0.013587833667 orbitals (Q,E): --------------- S :1...3 ( 2.00 -19.3876) ( 2.00 -0.9953) ( 0.00 0.8585) P :1...2 ( 4.00 -0.3619) ( 0.00 0.3991) D :1...1 ( 0.00 1.1308) F :1...1 ( 0.00 3.4490) CYCLE 7 SDIIS (wt 0.946): -0.0001 0.0003 0.0043 -0.0066 -0.0282 1.0303 A-DIIS (wt 0.054): 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 DIIS coefficients: -0.0001 0.0003 0.0041 -0.0063 -0.0267 1.0287 SCF Error: norm([F,P])= 0.011821079951, max([F,P])= 0.006316154696 orbitals (Q,E): --------------- S :1...3 ( 2.00 -19.3969) ( 2.00 -0.9997) ( 0.00 0.8556) P :1...2 ( 4.00 -0.3661) ( 0.00 0.3972) D :1...1 ( 0.00 1.1283) F :1...1 ( 0.00 3.4459) CYCLE 8 SDIIS (wt 1.000): -0.0000 -0.0000 -0.0002 0.0003 0.0015 0.0113 0.9870 DIIS coefficients: -0.0000 -0.0000 -0.0002 0.0003 0.0015 0.0113 0.9870 SCF Error: norm([F,P])= 0.000741349360, max([F,P])= 0.000416145950 orbitals (Q,E): --------------- S :1...3 ( 2.00 -19.3964) ( 2.00 -0.9995) ( 0.00 0.8557) P :1...2 ( 4.00 -0.3659) ( 0.00 0.3973) D :1...1 ( 0.00 1.1284) F :1...1 ( 0.00 3.4461) CYCLE 9 SDIIS (wt 1.000): -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0001 -0.0256 1.0257 DIIS coefficients: -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0001 -0.0256 1.0257 SCF Error: norm([F,P])= 0.000013022424, max([F,P])= 0.000007801710 orbitals (Q,E): --------------- S :1...3 ( 2.00 -19.3964) ( 2.00 -0.9995) ( 0.00 0.8557) P :1...2 ( 4.00 -0.3658) ( 0.00 0.3973) D :1...1 ( 0.00 1.1284) F :1...1 ( 0.00 3.4461) CYCLE 10 SDIIS (wt 1.000): -0.0000 0.0000 -0.0003 -0.0132 1.0135 DIIS coefficients: -0.0000 0.0000 -0.0003 -0.0132 1.0135 SCF Error: norm([F,P])= 0.000000556019, max([F,P])= 0.000000305291 orbitals (Q,E): --------------- S :1...3 ( 2.00 -19.3964) ( 2.00 -0.9995) ( 0.00 0.8557) P :1...2 ( 4.00 -0.3658) ( 0.00 0.3973) D :1...1 ( 0.00 1.1284) F :1...1 ( 0.00 3.4461) CYCLE 11 SDIIS (wt 1.000): -0.0000 -0.0000 -0.0002 0.0097 0.9905 DIIS coefficients: -0.0000 -0.0000 -0.0002 0.0097 0.9905 SCF Error: norm([F,P])= 0.000000002131, max([F,P])= 0.000000000978 orbitals (Q,E): --------------- S :1...3 ( 2.00 -19.3964) ( 2.00 -0.9995) ( 0.00 0.8557) P :1...2 ( 4.00 -0.3658) ( 0.00 0.3973) D :1...1 ( 0.00 1.1284) F :1...1 ( 0.00 3.4461) SCF CONVERGED CYCLE 12 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* Hartree-Fock exchange energy: -7.60894488201017 *** Using FIT density in Focky SDIIS (wt 1.000): 0.0000 0.0000 -0.0259 1.0259 DIIS coefficients: 0.0000 0.0000 -0.0259 1.0259 SCF Error: norm([F,P])= 0.000000000067, max([F,P])= 0.000000000035 Scaled ZORA Orbital Energies, per Irrep and Spin: ================================================= Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 2.000 -0.19396365857616E+02 -527.802 -1.11E-09 2 2.000 -0.99949748123817E+00 -27.198 -8.76E-10 3 0.000 0.85574144122145E+00 23.286 4 0.000 0.13668870738380E+02 371.949 5 0.000 0.12236864582378E+03 3329.820 P 1 4.000 -0.36584692754327E+00 -9.955 -7.67E-10 2 0.000 0.39729211036294E+00 10.811 3 0.000 0.39791022148330E+01 108.277 D 1 0.000 0.11284075616638E+01 30.706 F 1 0.000 0.34460713721191E+01 93.772 Partially Occupied: 1 P -0.36584692754327E+00 HOMO : 2 S -0.99949748123817E+00 LUMO : 2 P 0.39729211036294E+00 Orbital Energies, all Irreps ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- S 1 2.00 -0.19396365857616E+02 -527.8020 S 2 2.00 -0.99949748123817E+00 -27.1977 P 1 4.00 -0.36584692754327E+00 -9.9552 P 2 0.00 0.39729211036294E+00 10.8109 S 3 0.00 0.85574144122145E+00 23.2859 D 1 0.00 0.11284075616638E+01 30.7055 F 1 0.00 0.34460713721191E+01 93.7724 P 3 0.00 0.39791022148330E+01 108.2769 S 4 0.00 0.13668870738380E+02 371.9489 S 5 0.00 0.12236864582378E+03 3329.8203 All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 O -0.0000 4.0000 4.0000 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 O 0.6249 1.3783 -0.0401 1.1676 0.8693 0.2376 0.2376 0.2376 0.7551 0.7551 0.7551 0.3407 0.3407 0.3407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross Charges per Atom (Z minus electrons) ========================================== -0.0000 Net Total: -0.00000000 ======================================================================= Electrostatic potential at the Nuclei due to electrons and other nuclei ======================================================================= Atom Potential ---- --------- 1) O 22.23674910 ======================== No memory problems found ======================== Maximum number of active allocate calls: 483 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 1.11 System= 0.13 Elapsed= 1.85 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.37 0.00 3.69 0.00 0.60 1 INIT ................ 0.16 14.57 0.01 7.16 0.18 9.65 1 GEOMET ................ 0.04 3.93 0.02 15.69 0.47 25.44 1 INPUTA ................ 0.01 0.71 0.00 0.85 0.01 0.51 1 MAINSY ................ 0.02 2.20 0.01 8.31 0.10 5.45 1 SYMFIT ................ 0.00 0.33 0.00 0.96 0.01 0.32 1 CORORT ................ 0.00 0.25 0.00 0.25 0.00 0.21 1 SYMORB ................ 0.00 0.23 0.00 0.63 0.00 0.22 1 FITINT ................ 0.03 2.27 0.01 6.99 0.11 5.71 1 CLSMAT ................ 0.00 0.38 0.00 0.05 0.01 0.28 1 ORTHON ................ 0.02 1.47 0.00 0.00 0.02 0.93 1 GENPT ................ 0.03 2.65 0.00 2.78 0.04 1.91 1 PTBAS ................ 0.01 0.85 0.00 0.98 0.01 0.68 12 FOCKY ................ 0.06 60.23 0.00 36.87 0.06 40.10 12 FOCKTR ................ 0.00 1.18 0.00 1.25 0.00 0.81 12 SDIIS ................ 0.00 3.91 0.00 3.17 0.01 3.29 1 COREPS ................ 0.03 2.36 0.00 2.45 0.03 1.62 1 POPAN ................ 0.01 0.65 0.00 2.72 0.01 0.64 1 DEBYE ................ 0.00 0.15 0.00 0.51 0.00 0.18 1 EXIT PROCEDURE ......... 0.01 1.30 0.01 4.69 0.03 1.46 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) *************************************************************************************************** (LOGFILE) <09:18:06> DIRAC 2019.305 RunTime: Nov02-2023 09:18:06 Nodes: 1 Procs: 1 <09:18:06> NORMAL TERMINATION <09:18:06> END <09:18:07> ADF 2019.305 RunTime: Nov02-2023 09:18:07 Nodes: 1 Procs: 1 <09:18:07> Hydrogen (TZ2P) <09:18:07> RunType : CREATE <09:18:08> Net Charge: 0 (Nuclei minus Electrons) <09:18:08> Symmetry : ATOM Coordinates Atom X Y Z (Angstrom) 1.H 0.000000 0.000000 0.000000 <09:18:08> >>>> CORORT <09:18:08> >>>> FITINT <09:18:08> >>>> CLSMAT <09:18:08> >>>> ORTHON <09:18:08> >>>> GENPT <09:18:08> Block Length= 64 <09:18:08> >>>> PTBAS <09:18:08> >>>> CYCLE <09:18:08> CalcFitR12Fit <09:18:08> CalcFitCoeff <09:18:08> |Error| MaxErr Wt(A-DIIS) <09:18:08> 1 0.00000000 0.00000000 <09:18:08> 2 0.04561198 0.04549354 <09:18:08> 3 0.00623089 0.00575681 100.0 <09:18:09> 4 0.00053688 0.00053529 0.0 <09:18:09> 5 0.00002675 0.00002081 0.0 <09:18:09> 6 0.00000210 0.00000151 0.0 <09:18:09> 7 0.00000004 0.00000003 0.0 <09:18:09> 8 0.00000000 0.00000000 0.0 <09:18:09> SCF converged <09:18:09> 9 0.00000000 0.00000000 0.0 <09:18:09> >>>> POPAN <09:18:09> >>>> DEBYE <09:18:09> NORMAL TERMINATION <09:18:09> END <09:18:09> DIRAC 2019.305 RunTime: Nov02-2023 09:18:09 Nodes: 1 Procs: 1 <09:18:09> NORMAL TERMINATION <09:18:09> END <09:18:10> ADF 2019.305 RunTime: Nov02-2023 09:18:10 Nodes: 1 Procs: 1 <09:18:10> Nitrogen (TZ2P) <09:18:10> RunType : CREATE <09:18:10> Net Charge: 0 (Nuclei minus Electrons) <09:18:10> Symmetry : ATOM Coordinates Atom X Y Z (Angstrom) 1.N 0.000000 0.000000 0.000000 <09:18:10> >>>> CORORT <09:18:10> >>>> FITINT <09:18:11> >>>> CLSMAT <09:18:11> >>>> ORTHON <09:18:11> >>>> GENPT <09:18:11> Block Length= 72 <09:18:11> >>>> PTBAS <09:18:11> >>>> CYCLE <09:18:11> CalcFitR12Fit <09:18:11> CalcFitCoeff <09:18:11> |Error| MaxErr Wt(A-DIIS) <09:18:11> 1 0.00000000 0.00000000 <09:18:11> 2 6.49909490 4.22158279 100.0 <09:18:11> 3 2.28232103 1.81360722 100.0 <09:18:11> 4 1.09886222 0.70894161 100.0 <09:18:11> 5 0.68053371 0.47197717 100.0 <09:18:11> 6 0.17525824 0.11271929 100.0 <09:18:11> 7 0.15256755 0.10251116 100.0 <09:18:11> 8 0.01387568 0.00932547 8.4 <09:18:11> 9 0.00090048 0.00060655 0.0 <09:18:11> 10 0.00000339 0.00000199 0.0 <09:18:11> 11 0.00000026 0.00000018 0.0 <09:18:11> 12 0.00000002 0.00000001 0.0 <09:18:12> 13 0.00000000 0.00000000 0.0 <09:18:12> SCF converged <09:18:12> 14 0.00000000 0.00000000 0.0 <09:18:12> >>>> POPAN <09:18:12> >>>> DEBYE <09:18:12> NORMAL TERMINATION <09:18:12> END <09:18:12> DIRAC 2019.305 RunTime: Nov02-2023 09:18:12 Nodes: 1 Procs: 1 <09:18:12> NORMAL TERMINATION <09:18:12> END <09:18:13> ADF 2019.305 RunTime: Nov02-2023 09:18:13 Nodes: 1 Procs: 1 <09:18:13> Carbon (TZ2P) <09:18:13> RunType : CREATE <09:18:13> Net Charge: 0 (Nuclei minus Electrons) <09:18:13> Symmetry : ATOM Coordinates Atom X Y Z (Angstrom) 1.C 0.000000 0.000000 0.000000 <09:18:13> >>>> CORORT <09:18:13> >>>> FITINT <09:18:13> >>>> CLSMAT <09:18:13> >>>> ORTHON <09:18:13> >>>> GENPT <09:18:13> Block Length= 72 <09:18:13> >>>> PTBAS <09:18:13> >>>> CYCLE <09:18:13> CalcFitR12Fit <09:18:13> CalcFitCoeff <09:18:13> |Error| MaxErr Wt(A-DIIS) <09:18:13> 1 0.00000000 0.00000000 <09:18:13> 2 4.51392307 3.32430896 100.0 <09:18:13> 3 1.40962547 1.15958612 100.0 <09:18:13> 4 0.79713786 0.62860550 100.0 <09:18:13> 5 0.29478727 0.23847546 100.0 <09:18:14> 6 0.19980393 0.15739572 100.0 <09:18:14> 7 0.04682786 0.03725618 36.6 <09:18:14> 8 0.01199331 0.00941691 8.5 <09:18:14> 9 0.00070042 0.00054938 0.0 <09:18:14> 10 0.00000320 0.00000260 0.0 <09:18:14> 11 0.00000003 0.00000002 0.0 <09:18:14> 12 0.00000000 0.00000000 0.0 <09:18:14> SCF converged <09:18:14> 13 0.00000000 0.00000000 0.0 <09:18:14> >>>> POPAN <09:18:14> >>>> DEBYE <09:18:14> NORMAL TERMINATION <09:18:14> END <09:18:14> DIRAC 2019.305 RunTime: Nov02-2023 09:18:14 Nodes: 1 Procs: 1 <09:18:14> NORMAL TERMINATION <09:18:14> END <09:18:15> ADF 2019.305 RunTime: Nov02-2023 09:18:15 Nodes: 1 Procs: 1 <09:18:15> Oxygen (TZ2P) <09:18:15> RunType : CREATE <09:18:15> Net Charge: 0 (Nuclei minus Electrons) <09:18:15> Symmetry : ATOM Coordinates Atom X Y Z (Angstrom) 1.O 0.000000 0.000000 0.000000 <09:18:15> >>>> CORORT <09:18:15> >>>> FITINT <09:18:16> >>>> CLSMAT <09:18:16> >>>> ORTHON <09:18:16> >>>> GENPT <09:18:16> Block Length= 68 <09:18:16> >>>> PTBAS <09:18:16> >>>> CYCLE <09:18:16> CalcFitR12Fit <09:18:16> CalcFitCoeff <09:18:16> |Error| MaxErr Wt(A-DIIS) <09:18:16> 1 0.00000000 0.00000000 <09:18:16> 2 8.81284166 5.52061611 100.0 <09:18:16> 3 3.38065195 2.38532576 100.0 <09:18:16> 4 1.29926447 0.65700629 100.0 <09:18:16> 5 1.25374892 0.70884671 100.0 <09:18:16> 6 0.02616799 0.01358783 12.7 <09:18:16> 7 0.01182108 0.00631615 5.4 <09:18:16> 8 0.00074135 0.00041615 0.0 <09:18:16> 9 0.00001302 0.00000780 0.0 <09:18:16> 10 0.00000056 0.00000031 0.0 <09:18:16> 11 0.00000000 0.00000000 0.0 <09:18:16> SCF converged <09:18:16> 12 0.00000000 0.00000000 0.0 <09:18:16> >>>> POPAN <09:18:16> >>>> DEBYE <09:18:16> NORMAL TERMINATION <09:18:17> END ******************************************************************************* * * * -------------------------------- * * Amsterdam Modeling Suite (AMS) 2019.305 * * -------------------------------- * * r87280 2020-08-28 * * * * * * ===================== * * | | * * | D I R A C | * * | | * * ===================== * * * * * * Online information and documentation: https://www.scm.com/support/ * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using AMS results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of AMS, https://www.scm.com/license-terms/ * * * ********************** x86_64_linux_intel / intelmpi ************************ Licensed to: Prof. Mike Bauer / Sharcnet / London / CANADA 2022-11-29 19:00:49 SCM User ID: u8844 DIRAC 2019.305 RunTime: Nov02-2023 09:18:17 Nodes: 1 Procs: 1 Temporary files are created in /scratch/bryce/kid_0.1685709310 (0xBD00BD0) 1 MERCURY ATOM all electron RELATIVISTIC, Point Nuc, A and c f N J RN H ZN XION ANUC CLIGHT 5000 22100.00000000197.36710137 80.00000000 0.00000000 201.970625 0.1370360E+03 PH PHI EPS DEL DELRVR 0.30 0.30 2500.00 0.00001000 0.00001000 IDIRC NC1 NDEBU NPRIN IPUN IRCOR IWCOR 1 300 0 0 0 0 0 XALPHA XLATTER RNUC 0.70000000 0.00000000 0.00000000 Point Charge XN XL XJ XE XZ XDELL 1.0 0.0 0.5 -2600.000 2.000 0.00000 2.0 0.0 0.5 -425.000 2.000 0.00000 2.0 1.0 0.5 -425.000 2.000 0.00000 2.0 1.0 1.5 -425.000 4.000 0.00000 3.0 0.0 0.5 -100.000 2.000 0.00000 3.0 1.0 0.5 -100.000 2.000 0.00000 3.0 1.0 1.5 -100.000 4.000 0.00000 3.0 2.0 1.5 -80.000 4.000 0.00000 3.0 2.0 2.5 -80.000 6.000 0.00000 4.0 0.0 0.5 -22.000 2.000 0.00000 4.0 1.0 0.5 -20.000 2.000 0.00000 4.0 1.0 1.5 -20.000 4.000 0.00000 4.0 2.0 1.5 -11.000 4.000 0.00000 4.0 2.0 2.5 -11.000 6.000 0.00000 5.0 0.0 0.5 -3.000 2.000 0.00000 5.0 1.0 0.5 -2.200 2.000 0.00000 5.0 1.0 1.5 -2.200 4.000 0.00000 4.0 3.0 2.5 -1.000 6.000 0.00000 4.0 3.0 3.5 -1.000 8.000 0.00000 5.0 2.0 1.5 -0.500 4.000 0.00000 5.0 2.0 2.5 -0.500 6.000 0.00000 6.0 0.0 0.5 -0.200 2.000 0.00000 ICORP= 0 NPCL= 0 DEMP=0.00 PEPS=0.000000 R(1)= 0.1000000E-08 D= 0.1005080E+01 RNUC= 0.0000000E+00 converged at cycle 71 DENSITY AVERAGING 0.0786 MAXIMUM ERROR IN R.V(R) IS 0.62886371E-05 Q,EY,EV,EZ,ESUM,ETOT,RHO 0.800000E+02 -0.496572E+03 -0.348382E+05 -0.496228E+05 -0.121443E+05 -0.196607E+05 0.241251E-08 DIRAC CALCULATION 1 MERCURY ATOM all electron RELATIVISTIC, Point Nuc, A and c from libtc EXCHANGE COEFFICIENT= 0.7000000 TAIL CORRECTION= 0. NUCLEAR RADIUS= 0.000E+00 0 ORBITAL N L J ELECTRONS EIGENVALUE DELTA OF EIGENV. 1S1/2 1.0 0.0 0.5 2.000 -0.3050991E+04 0.4924758E-04 2S1/2 2.0 0.0 0.5 2.000 -0.5405089E+03 0.4254074E-04 2P1/2 2.0 1.0 0.5 2.000 -0.5187363E+03 0.4411547E-04 2P3/2 2.0 1.0 1.5 4.000 -0.4471398E+03 0.4301761E-04 3S1/2 3.0 0.0 0.5 2.000 -0.1282616E+03 0.3041592E-04 3P1/2 3.0 1.0 0.5 2.000 -0.1184367E+03 0.3137988E-04 3P3/2 3.0 1.0 1.5 4.000 -0.1025748E+03 0.2995242E-04 3D3/2 3.0 2.0 1.5 4.000 -0.8626975E+02 0.3222471E-04 3D5/2 3.0 2.0 2.5 6.000 -0.8286728E+02 0.3175282E-04 4S1/2 4.0 0.0 0.5 2.000 -0.2816781E+02 0.1668734E-04 4P1/2 4.0 1.0 0.5 2.000 -0.2395484E+02 0.1669816E-04 4P3/2 4.0 1.0 1.5 4.000 -0.2011425E+02 0.1516031E-04 4D3/2 4.0 2.0 1.5 4.000 -0.1321824E+02 0.1506585E-04 4D5/2 4.0 2.0 2.5 6.000 -0.1250170E+02 0.1460097E-04 5S1/2 5.0 0.0 0.5 2.000 -0.4322160E+01 0.4190346E-05 5P1/2 5.0 1.0 0.5 2.000 -0.2925196E+01 0.3615406E-05 5P3/2 5.0 1.0 1.5 4.000 -0.2244086E+01 0.2893506E-05 4F5/2 4.0 3.0 2.5 6.000 -0.3611586E+01 0.1388062E-04 4F7/2 4.0 3.0 3.5 8.000 -0.3456598E+01 0.1362400E-04 5D3/2 5.0 2.0 1.5 4.000 -0.3813662E+00 0.1502810E-05 5D5/2 5.0 2.0 2.5 6.000 -0.3130964E+00 0.1345942E-05 6S1/2 6.0 0.0 0.5 2.000 -0.2314499E+00 0.2838077E-06 NUCLEAR CHARGE= 80.000000 INTEGRAL OF CHARGE DENSITY= 80.000000 SUM OF THE ORBITAL ENERGIES= -12144.2566 TOTAL ENERGY= -19660.7046 KINETIC ENERGY= 22693.9156 NUCLEAR ATTRACTION ENERGY= -49622.7822 ELECTRON REPULSION ENERGY= 7640.5911 EXCHANGE ENERGY= -372.4292 ******************************************************************************* D I R A C E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.77 System= 0.02 Elapsed= 0.88 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 2 >< ................ 0.00 0.00 0.00 0.05 0.00 0.00 1 EXIT PROCEDURE ......... 0.77 100.00 0.02 99.95 0.88 100.00 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) Create Hg file=TZ2P-Hg XC hybrid PBE0 End relativistic ZORA Corepotentials t12.rel End ******************************************************************************* * * * -------------------------------- * * Amsterdam Modeling Suite (AMS) 2019.305 * * -------------------------------- * * r87280 2020-08-28 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: https://www.scm.com/support/ * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using AMS results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of AMS, https://www.scm.com/license-terms/ * * * ********************** x86_64_linux_intel / intelmpi ************************ Licensed to: Prof. Mike Bauer / Sharcnet / London / CANADA 2022-11-29 19:00:49 SCM User ID: u8844 ADF 2019.305 RunTime: Nov02-2023 09:18:18 Nodes: 1 Procs: 1 Temporary files are created in /scratch/bryce/kid_0.1964353886 (0xBD00BD0) Mercury (TZ2P, all electron) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: TZ2P-Hg Mercury (TZ2P, all electron) Core Potentials: file : t12.rel =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) Hybrid: PBE0 == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: scalar (ZORA,MAPA) == Not Default == Nuclear Charge Density Model: Point Charge Nuclei Core Treatment: Frozen Orbital(s) Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 6*2 P 4*6 D 3*10 F 14 ------------------------------------------------- Total: 80 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (Hg) ============== Valence Basis Sets: 35 ----------------------- 1 S 781.000000 1 S 188.400000 1 S 89.200000 2 S 101.600000 2 S 38.900000 3 S 49.500000 3 S 21.100000 4 S 12.950000 4 S 9.200000 5 S 7.200000 5 S 4.800000 6 S 3.300000 6 S 2.050000 6 S 1.280000 2 P 188.400000 2 P 67.300000 2 P 37.150000 3 P 21.100000 3 P 15.450000 4 P 13.850000 4 P 9.450000 5 P 6.150000 5 P 3.850000 3 D 28.450000 3 D 18.200000 4 D 12.450000 4 D 8.050000 5 D 5.300000 5 D 3.050000 5 D 1.710000 4 F 16.600000 4 F 9.250000 4 F 5.200000 6 P 2.050000 5 F 2.500000 Charge Fitting Sets (for the computation of the Coulomb Potential): 74 ----------------------------------------------------------------------- 1 S 1562.000000 1 S 1145.694000 1 S 840.343000 1 S 616.374000 1 S 452.097000 1 S 331.604000 1 S 243.224000 1 S 178.400000 1 S 106.780000 2 S 118.330000 2 S 79.580000 3 S 78.560000 3 S 56.200000 4 S 53.150000 4 S 39.560000 5 S 36.680000 5 S 28.080000 6 S 25.760000 6 S 20.150000 7 S 18.390000 7 S 14.630000 8 S 13.300000 8 S 10.730000 9 S 9.750000 9 S 7.960000 10 S 7.220000 10 S 5.950000 10 S 4.910000 11 S 4.450000 11 S 3.700000 11 S 3.080000 11 S 2.560000 2 P 126.350000 3 P 105.550000 4 P 86.550000 5 P 70.670000 5 P 47.960000 6 P 39.200000 6 P 27.450000 7 P 22.500000 7 P 16.150000 8 P 13.290000 8 P 9.740000 9 P 8.050000 9 P 5.990000 10 P 4.980000 10 P 3.760000 3 D 107.400000 4 D 77.960000 5 D 57.090000 6 D 42.260000 7 D 31.610000 7 D 20.760000 8 D 15.680000 8 D 10.570000 9 D 8.060000 9 D 5.550000 10 D 4.260000 10 D 2.990000 4 F 98.450000 5 F 61.390000 6 F 39.250000 7 F 25.630000 8 F 17.060000 8 F 10.160000 9 F 6.870000 9 F 4.210000 5 G 46.400000 6 G 30.070000 7 G 19.890000 8 G 13.400000 8 G 8.070000 9 G 5.520000 9 G 3.420000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== Hg 1 --------------------------------------------------------------------------- 0 0 0 0 781.000 1 0 0 0 0 188.400 2 0 0 0 0 89.200 3 0 0 0 1 101.600 4 0 0 0 1 38.900 5 0 0 0 2 49.500 6 0 0 0 2 21.100 7 0 0 0 3 12.950 8 0 0 0 3 9.200 9 0 0 0 4 7.200 10 0 0 0 4 4.800 11 0 0 0 5 3.300 12 0 0 0 5 2.050 13 0 0 0 5 1.280 14 1 0 0 0 188.400 15 0 1 0 0 188.400 16 0 0 1 0 188.400 17 1 0 0 0 67.300 18 0 1 0 0 67.300 19 0 0 1 0 67.300 20 1 0 0 0 37.150 21 0 1 0 0 37.150 22 0 0 1 0 37.150 23 1 0 0 1 21.100 24 0 1 0 1 21.100 25 0 0 1 1 21.100 26 1 0 0 1 15.450 27 0 1 0 1 15.450 28 0 0 1 1 15.450 29 1 0 0 2 13.850 30 0 1 0 2 13.850 31 0 0 1 2 13.850 32 1 0 0 2 9.450 33 0 1 0 2 9.450 34 0 0 1 2 9.450 35 1 0 0 3 6.150 36 0 1 0 3 6.150 37 0 0 1 3 6.150 38 1 0 0 3 3.850 39 0 1 0 3 3.850 40 0 0 1 3 3.850 41 2 0 0 0 28.450 42 1 1 0 0 28.450 43 1 0 1 0 28.450 44 0 2 0 0 28.450 45 0 1 1 0 28.450 46 0 0 2 0 28.450 47 2 0 0 0 18.200 48 1 1 0 0 18.200 49 1 0 1 0 18.200 50 0 2 0 0 18.200 51 0 1 1 0 18.200 52 0 0 2 0 18.200 53 2 0 0 1 12.450 54 1 1 0 1 12.450 55 1 0 1 1 12.450 56 0 2 0 1 12.450 57 0 1 1 1 12.450 58 0 0 2 1 12.450 59 2 0 0 1 8.050 60 1 1 0 1 8.050 61 1 0 1 1 8.050 62 0 2 0 1 8.050 63 0 1 1 1 8.050 64 0 0 2 1 8.050 65 2 0 0 2 5.300 66 1 1 0 2 5.300 67 1 0 1 2 5.300 68 0 2 0 2 5.300 69 0 1 1 2 5.300 70 0 0 2 2 5.300 71 2 0 0 2 3.050 72 1 1 0 2 3.050 73 1 0 1 2 3.050 74 0 2 0 2 3.050 75 0 1 1 2 3.050 76 0 0 2 2 3.050 77 2 0 0 2 1.710 78 1 1 0 2 1.710 79 1 0 1 2 1.710 80 0 2 0 2 1.710 81 0 1 1 2 1.710 82 0 0 2 2 1.710 83 3 0 0 0 16.600 84 2 1 0 0 16.600 85 2 0 1 0 16.600 86 1 2 0 0 16.600 87 1 1 1 0 16.600 88 1 0 2 0 16.600 89 0 3 0 0 16.600 90 0 2 1 0 16.600 91 0 1 2 0 16.600 92 0 0 3 0 16.600 93 3 0 0 0 9.250 94 2 1 0 0 9.250 95 2 0 1 0 9.250 96 1 2 0 0 9.250 97 1 1 1 0 9.250 98 1 0 2 0 9.250 99 0 3 0 0 9.250 100 0 2 1 0 9.250 101 0 1 2 0 9.250 102 0 0 3 0 9.250 103 3 0 0 0 5.200 104 2 1 0 0 5.200 105 2 0 1 0 5.200 106 1 2 0 0 5.200 107 1 1 1 0 5.200 108 1 0 2 0 5.200 109 0 3 0 0 5.200 110 0 2 1 0 5.200 111 0 1 2 0 5.200 112 0 0 3 0 5.200 113 1 0 0 4 2.050 114 0 1 0 4 2.050 115 0 0 1 4 2.050 116 3 0 0 1 2.500 117 2 1 0 1 2.500 118 2 0 1 1 2.500 119 1 2 0 1 2.500 120 1 1 1 1 2.500 121 1 0 2 1 2.500 122 0 3 0 1 2.500 123 0 2 1 1 2.500 124 0 1 2 1 2.500 125 0 0 3 1 2.500 126 Total number of charge fitting functions (nprimf) 334 Total number of Cartesian basis functions (naos) 126 Total number of Cartesian core functions (ncos) 0 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== Hg 1 --------------------------------------------------------------------------- 0 0 0 0 781.000 1 0 0 0 0 188.400 2 0 0 0 0 89.200 3 0 0 0 1 101.600 4 0 0 0 1 38.900 5 0 0 0 2 49.500 6 0 0 0 2 21.100 7 0 0 0 3 12.950 8 0 0 0 3 9.200 9 0 0 0 4 7.200 10 0 0 0 4 4.800 11 0 0 0 5 3.300 12 0 0 0 5 2.050 13 0 0 0 5 1.280 14 1 0 0 0 188.400 15 0 1 0 0 188.400 16 0 0 1 0 188.400 17 1 0 0 0 67.300 18 0 1 0 0 67.300 19 0 0 1 0 67.300 20 1 0 0 0 37.150 21 0 1 0 0 37.150 22 0 0 1 0 37.150 23 1 0 0 1 21.100 24 0 1 0 1 21.100 25 0 0 1 1 21.100 26 1 0 0 1 15.450 27 0 1 0 1 15.450 28 0 0 1 1 15.450 29 1 0 0 2 13.850 30 0 1 0 2 13.850 31 0 0 1 2 13.850 32 1 0 0 2 9.450 33 0 1 0 2 9.450 34 0 0 1 2 9.450 35 1 0 0 3 6.150 36 0 1 0 3 6.150 37 0 0 1 3 6.150 38 1 0 0 3 3.850 39 0 1 0 3 3.850 40 0 0 1 3 3.850 41 2 0 0 0 28.450 42 1 1 0 0 28.450 43 1 0 1 0 28.450 44 0 2 0 0 28.450 45 0 1 1 0 28.450 46 0 0 2 0 28.450 47 2 0 0 0 18.200 48 1 1 0 0 18.200 49 1 0 1 0 18.200 50 0 2 0 0 18.200 51 0 1 1 0 18.200 52 0 0 2 0 18.200 53 2 0 0 1 12.450 54 1 1 0 1 12.450 55 1 0 1 1 12.450 56 0 2 0 1 12.450 57 0 1 1 1 12.450 58 0 0 2 1 12.450 59 2 0 0 1 8.050 60 1 1 0 1 8.050 61 1 0 1 1 8.050 62 0 2 0 1 8.050 63 0 1 1 1 8.050 64 0 0 2 1 8.050 65 2 0 0 2 5.300 66 1 1 0 2 5.300 67 1 0 1 2 5.300 68 0 2 0 2 5.300 69 0 1 1 2 5.300 70 0 0 2 2 5.300 71 2 0 0 2 3.050 72 1 1 0 2 3.050 73 1 0 1 2 3.050 74 0 2 0 2 3.050 75 0 1 1 2 3.050 76 0 0 2 2 3.050 77 2 0 0 2 1.710 78 1 1 0 2 1.710 79 1 0 1 2 1.710 80 0 2 0 2 1.710 81 0 1 1 2 1.710 82 0 0 2 2 1.710 83 3 0 0 0 16.600 84 2 1 0 0 16.600 85 2 0 1 0 16.600 86 1 2 0 0 16.600 87 1 1 1 0 16.600 88 1 0 2 0 16.600 89 0 3 0 0 16.600 90 0 2 1 0 16.600 91 0 1 2 0 16.600 92 0 0 3 0 16.600 93 3 0 0 0 9.250 94 2 1 0 0 9.250 95 2 0 1 0 9.250 96 1 2 0 0 9.250 97 1 1 1 0 9.250 98 1 0 2 0 9.250 99 0 3 0 0 9.250 100 0 2 1 0 9.250 101 0 1 2 0 9.250 102 0 0 3 0 9.250 103 3 0 0 0 5.200 104 2 1 0 0 5.200 105 2 0 1 0 5.200 106 1 2 0 0 5.200 107 1 1 1 0 5.200 108 1 0 2 0 5.200 109 0 3 0 0 5.200 110 0 2 1 0 5.200 111 0 1 2 0 5.200 112 0 0 3 0 5.200 113 1 0 0 4 2.050 114 0 1 0 4 2.050 115 0 0 1 4 2.050 116 3 0 0 1 2.500 117 2 1 0 1 2.500 118 2 0 1 1 2.500 119 1 2 0 1 2.500 120 1 1 1 1 2.500 121 1 0 2 1 2.500 122 0 3 0 1 2.500 123 0 2 1 1 2.500 124 0 1 2 1 2.500 125 0 0 3 1 2.500 126 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Maximum vector length in NumInt loops: 128 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 300 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 Mixed ADIIS+SDIIS will be used Max number of expansion vectors: 10 Pure ADIIS when Max([F,P]) is above 0.1000000000 Pure SDIIS when Max([F,P]) is below 0.0010000000 Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 12.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-13 ------------------ Fit functions: 0.1000000000E-13 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-97 Overlap cut-off criterion AO matrix elements: 0.1000000000E-97 Cut-offs for Coulomb potential and fitted density:0.1000000000E-97 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-97 Progressive Convergence parameter: 0.000000000 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 8001 8001 =========================================== Numerical Integration : Fuzzy Cells (Becke) =========================================== Becke grid quality: VERYGOOD Lebedev angular grid order: min: 13 max: 41 Nr. of radial points: min: 230 max: 230 Total nr. of points: 230 Nr. of blocks: 2 Block length: 115 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ======================== Density Fitting (zlmFit) ======================== ZlmFit Fit Quality: VERYGOOD Max L-expansion: min: 0 max: 0 Nr. of radial interpolation points: min: 540 max: 540 ====================== RI Hartree-Fock Scheme ====================== Fit Set Quality : NORMAL Integration Quality : NORMAL Threshold Quality : NORMAL Response Quality : DEFAULT Is Range Separated : F RIHartreeFock Dependency: number of modified vectors: 0 ===== S C F *** ScaSCF *** ===== CYCLE 1 SCF Error: norm([F,P])= 0.000000000000, max([F,P])= 0.000000000000 orbitals (Q,E): --------------- S :1...14 ( 2.00 -3483.0183) ( 2.00 -893.2914) ( 2.00 -385.4986) ( 2.00 -208.1904) ( 2.00 -126.9672) ( 2.00 -82.5913) ( 0.00 -54.8121) ( 0.00 -35.6896) ( 0.00 -22.5244) ( 0.00 -13.5666) ( 0.00 429.3740) ( 0.00 3685.6629) ( 0.00 12781.7616) ( 0.00 39073.6849) P :1...10 ( 6.00 -831.6085) ( 6.00 -369.1673) ( 6.00 -206.6113) ( 6.00 -131.4039) ( 0.00 -90.2208) ( 0.00 -64.8304) ( 0.00 -43.6280) ( 0.00 -24.0040) ( 0.00 637.4919) ( 0.00 7735.5959) D :1...7 (10.00 -358.6571) (10.00 -200.6062) (10.00 -125.5145) ( 0.00 -85.3663) ( 0.00 -60.2014) ( 0.00 -38.1519) ( 0.00 -21.7201) F :1...4 (14.00 -196.6234) ( 0.00 -119.6582) ( 0.00 -71.4870) ( 0.00 -34.8259) CYCLE 2 SDIIS (wt 0.000): 1.0000 -0.0000 A-DIIS (wt 1.000): 0.0000 1.0000 DIIS coefficients: 0.0000 1.0000 SCF Error: norm([F,P])= 578.010834139174, max([F,P])= 107.771963564692 orbitals (Q,E): --------------- S :1...7 ( 2.00 -2918.5688) ( 2.00 -422.6331) ( 2.00 -50.8104) ( 2.00 -0.3961) ( 2.00 0.0795) ( 2.00 0.5576) ( 0.00 1.6107) P :1...5 ( 6.00 -345.0313) ( 6.00 -30.5595) ( 6.00 0.3705) ( 6.00 1.2299) ( 0.00 4.1879) D :1...4 (10.00 -4.8987) (10.00 0.6115) (10.00 1.8133) ( 0.00 5.7985) F :1...2 (14.00 1.8661) ( 0.00 9.8988) CYCLE 3 SDIIS (wt 0.000): 0.1799 0.8201 A-DIIS (wt 1.000): 0.3930 0.6070 DIIS coefficients: 0.3930 0.6070 SCF Error: norm([F,P])= 258.296757567133, max([F,P])= 57.258358310573 orbitals (Q,E): --------------- S :1...7 ( 2.00 -3064.0722) ( 2.00 -558.5056) ( 2.00 -149.2755) ( 2.00 -49.5382) ( 2.00 -19.2951) ( 2.00 -7.1193) ( 0.00 -1.8857) P :1...5 ( 6.00 -483.5772) ( 6.00 -127.6780) ( 6.00 -42.1844) ( 6.00 -16.1716) ( 0.00 -5.4685) D :1...4 (10.00 -104.5455) (10.00 -33.5020) (10.00 -12.3988) ( 0.00 -3.6501) F :1...2 (14.00 -24.1347) ( 0.00 -8.7691) CYCLE 4 SDIIS (wt 0.000): -0.0003 0.0329 0.9674 A-DIIS (wt 1.000): 0.0000 0.0000 1.0000 DIIS coefficients: 0.0000 0.0000 1.0000 SCF Error: norm([F,P])= 50.920951486508, max([F,P])= 7.804579901213 orbitals (Q,E): --------------- S :1...7 ( 2.00 -3035.6539) ( 2.00 -524.7004) ( 2.00 -113.2844) ( 2.00 -17.3208) ( 2.00 -0.3849) ( 2.00 0.0849) ( 0.00 0.7429) P :1...5 ( 6.00 -450.0920) ( 6.00 -91.7079) ( 6.00 -10.7600) ( 6.00 0.3345) ( 0.00 1.0644) D :1...4 (10.00 -68.5218) (10.00 -2.8820) (10.00 0.6732) ( 0.00 1.6780) F :1...2 (14.00 1.7814) ( 0.00 5.3020) CYCLE 5 SDIIS (wt 0.000): -0.0001 0.0075 0.6689 0.3236 A-DIIS (wt 1.000): 0.0000 0.0000 0.7918 0.2082 DIIS coefficients: 0.0000 0.0000 0.7918 0.2082 SCF Error: norm([F,P])= 72.965772437690, max([F,P])= 14.924225058238 orbitals (Q,E): --------------- S :1...7 ( 2.00 -3048.3310) ( 2.00 -537.9903) ( 2.00 -125.5923) ( 2.00 -26.5578) ( 2.00 -4.1252) ( 2.00 -0.2447) ( 0.00 0.0604) P :1...5 ( 6.00 -463.4556) ( 6.00 -103.9900) ( 6.00 -19.5918) ( 6.00 -2.3575) ( 0.00 0.1474) D :1...4 (10.00 -81.0027) (10.00 -11.2014) (10.00 -0.4255) ( 0.00 0.5023) F :1...2 (14.00 -1.8683) ( 0.00 0.8690) CYCLE 6 SDIIS (wt 0.000): 0.0010 0.0005 0.2236 -0.0828 0.8577 A-DIIS (wt 1.000): 0.0000 0.0000 0.0000 0.0000 1.0000 DIIS coefficients: 0.0000 0.0000 0.0000 0.0000 1.0000 SCF Error: norm([F,P])= 19.017279773212, max([F,P])= 3.476226316019 orbitals (Q,E): --------------- S :1...7 ( 2.00 -3058.4652) ( 2.00 -548.4360) ( 2.00 -134.5069) ( 2.00 -31.9505) ( 2.00 -5.4986) ( 2.00 -0.3350) ( 0.00 0.0749) P :1...5 ( 6.00 -473.9901) ( 6.00 -112.8766) ( 6.00 -24.6688) ( 6.00 -3.3520) ( 0.00 0.0290) D :1...4 (10.00 -90.1818) (10.00 -16.0508) (10.00 -0.8517) ( 0.00 0.3451) F :1...2 (14.00 -6.5498) ( 0.00 0.9206) CYCLE 7 SDIIS (wt 0.000): -0.0011 0.0006 -0.0237 -0.0137 0.5424 0.4955 A-DIIS (wt 1.000): 0.0000 0.0000 0.0000 0.0000 0.5540 0.4460 DIIS coefficients: 0.0000 0.0000 0.0000 0.0000 0.5540 0.4460 SCF Error: norm([F,P])= 21.553485302920, max([F,P])= 4.034854687218 orbitals (Q,E): --------------- S :1...7 ( 2.00 -3052.6997) ( 2.00 -542.5726) ( 2.00 -129.4818) ( 2.00 -28.7632) ( 2.00 -4.3152) ( 2.00 -0.1954) ( 0.00 0.1091) P :1...5 ( 6.00 -468.0713) ( 6.00 -107.8668) ( 6.00 -21.6407) ( 6.00 -2.3844) ( 0.00 0.1028) D :1...4 (10.00 -85.0226) (10.00 -13.1288) (10.00 -0.2531) ( 0.00 0.4234) F :1...2 (14.00 -3.6733) ( 0.00 1.0904) CYCLE 8 SDIIS (wt 0.000): -0.0001 -0.0005 -0.0024 -0.0015 0.0797 0.0245 0.9004 A-DIIS (wt 1.000): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 DIIS coefficients: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 SCF Error: norm([F,P])= 1.373015656543, max([F,P])= 0.274977143505 orbitals (Q,E): --------------- S :1...7 ( 2.00 -3052.6281) ( 2.00 -542.4910) ( 2.00 -129.4212) ( 2.00 -28.9251) ( 2.00 -4.7222) ( 2.00 -0.3387) ( 0.00 0.0677) P :1...5 ( 6.00 -467.9903) ( 6.00 -107.8092) ( 6.00 -21.8306) ( 6.00 -2.7808) ( 0.00 -0.0075) D :1...4 (10.00 -84.9581) (10.00 -13.3401) (10.00 -0.5754) ( 0.00 0.3247) F :1...2 (14.00 -3.8993) ( 0.00 0.8882) CYCLE 9 SDIIS (wt 0.000): -0.0000 -0.0001 -0.0027 -0.0002 0.0184 0.0122 0.4507 0.5216 A-DIIS (wt 1.000): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3387 0.6613 DIIS coefficients: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3387 0.6613 SCF Error: norm([F,P])= 0.955680347295, max([F,P])= 0.164815535725 orbitals (Q,E): --------------- S :1...7 ( 2.00 -3052.6316) ( 2.00 -542.4818) ( 2.00 -129.3676) ( 2.00 -28.7452) ( 2.00 -4.4843) ( 2.00 -0.2687) ( 0.00 0.0880) P :1...5 ( 6.00 -467.9827) ( 6.00 -107.7540) ( 6.00 -21.6402) ( 6.00 -2.5592) ( 0.00 0.0436) D :1...4 (10.00 -84.9113) (10.00 -13.1430) (10.00 -0.4057) ( 0.00 0.3710) F :1...2 (14.00 -3.7000) ( 0.00 0.9848) CYCLE 10 SDIIS (wt 0.624): -0.0000 0.0000 -0.0002 -0.0001 -0.0045 0.0051 0.0634 0.2307 0.7055 A-DIIS (wt 0.376): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 DIIS coefficients: -0.0000 0.0000 -0.0001 -0.0000 -0.0028 0.0032 0.0396 0.1440 0.8162 SCF Error: norm([F,P])= 0.224125882913, max([F,P])= 0.038207878004 orbitals (Q,E): --------------- S :1...7 ( 2.00 -3052.7164) ( 2.00 -542.5749) ( 2.00 -129.4645) ( 2.00 -28.8411) ( 2.00 -4.5519) ( 2.00 -0.2823) ( 0.00 0.0843) P :1...5 ( 6.00 -468.0758) ( 6.00 -107.8510) ( 6.00 -21.7352) ( 6.00 -2.6187) ( 0.00 0.0344) D :1...4 (10.00 -85.0080) (10.00 -13.2371) (10.00 -0.4462) ( 0.00 0.3617) F :1...2 (14.00 -3.7925) ( 0.00 0.9658) CYCLE 11 SDIIS (wt 0.783): 0.0000 0.0000 0.0001 0.0000 0.0006 -0.0015 0.0162 0.0265 0.3097 0.6483 A-DIIS (wt 0.217): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2325 0.7675 DIIS coefficients: 0.0000 0.0000 0.0001 0.0000 0.0004 -0.0012 0.0127 0.0208 0.2930 0.6742 SCF Error: norm([F,P])= 0.148904980074, max([F,P])= 0.022470226995 orbitals (Q,E): --------------- S :1...7 ( 2.00 -3052.6692) ( 2.00 -542.5254) ( 2.00 -129.4181) ( 2.00 -28.8021) ( 2.00 -4.5264) ( 2.00 -0.2764) ( 0.00 0.0860) P :1...5 ( 6.00 -468.0260) ( 6.00 -107.8046) ( 6.00 -21.6970) ( 6.00 -2.5960) ( 0.00 0.0385) D :1...4 (10.00 -84.9610) (10.00 -13.1995) (10.00 -0.4304) ( 0.00 0.3658) F :1...2 (14.00 -3.7557) ( 0.00 0.9739) CYCLE 12 SDIIS (wt 0.976): -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0011 -0.0027 0.0175 0.1230 0.8632 A-DIIS (wt 0.024): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 DIIS coefficients: -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0010 -0.0026 0.0171 0.1200 0.8665 SCF Error: norm([F,P])= 0.019845188623, max([F,P])= 0.003406210120 orbitals (Q,E): --------------- S :1...7 ( 2.00 -3052.6754) ( 2.00 -542.5316) ( 2.00 -129.4235) ( 2.00 -28.8060) ( 2.00 -4.5286) ( 2.00 -0.2769) ( 0.00 0.0858) P :1...5 ( 6.00 -468.0323) ( 6.00 -107.8100) ( 6.00 -21.7008) ( 6.00 -2.5980) ( 0.00 0.0381) D :1...4 (10.00 -84.9666) (10.00 -13.2032) (10.00 -0.4318) ( 0.00 0.3654) F :1...2 (14.00 -3.7593) ( 0.00 0.9731) CYCLE 13 SDIIS (wt 1.000): 0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0003 -0.0005 0.0027 0.0397 0.9585 DIIS coefficients: 0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0003 -0.0005 0.0027 0.0397 0.9585 SCF Error: norm([F,P])= 0.000541668239, max([F,P])= 0.000097391565 orbitals (Q,E): --------------- S :1...7 ( 2.00 -3052.6752) ( 2.00 -542.5315) ( 2.00 -129.4234) ( 2.00 -28.8060) ( 2.00 -4.5286) ( 2.00 -0.2770) ( 0.00 0.0858) P :1...5 ( 6.00 -468.0321) ( 6.00 -107.8099) ( 6.00 -21.7008) ( 6.00 -2.5980) ( 0.00 0.0381) D :1...4 (10.00 -84.9665) (10.00 -13.2032) (10.00 -0.4318) ( 0.00 0.3654) F :1...2 (14.00 -3.7593) ( 0.00 0.9731) CYCLE 14 SDIIS (wt 1.000): 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0005 -0.0041 -0.0635 1.0681 DIIS coefficients: 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0005 -0.0041 -0.0635 1.0681 SCF Error: norm([F,P])= 0.000012889555, max([F,P])= 0.000001941925 orbitals (Q,E): --------------- S :1...7 ( 2.00 -3052.6752) ( 2.00 -542.5315) ( 2.00 -129.4234) ( 2.00 -28.8060) ( 2.00 -4.5286) ( 2.00 -0.2770) ( 0.00 0.0858) P :1...5 ( 6.00 -468.0321) ( 6.00 -107.8099) ( 6.00 -21.7008) ( 6.00 -2.5980) ( 0.00 0.0381) D :1...4 (10.00 -84.9665) (10.00 -13.2032) (10.00 -0.4318) ( 0.00 0.3654) F :1...2 (14.00 -3.7593) ( 0.00 0.9731) CYCLE 15 SDIIS (wt 1.000): -0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0051 -0.0322 1.0270 DIIS coefficients: -0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0051 -0.0322 1.0270 SCF Error: norm([F,P])= 0.000001158467, max([F,P])= 0.000000183918 orbitals (Q,E): --------------- S :1...7 ( 2.00 -3052.6752) ( 2.00 -542.5315) ( 2.00 -129.4234) ( 2.00 -28.8060) ( 2.00 -4.5286) ( 2.00 -0.2770) ( 0.00 0.0858) P :1...5 ( 6.00 -468.0321) ( 6.00 -107.8099) ( 6.00 -21.7008) ( 6.00 -2.5980) ( 0.00 0.0381) D :1...4 (10.00 -84.9665) (10.00 -13.2032) (10.00 -0.4318) ( 0.00 0.3654) F :1...2 (14.00 -3.7593) ( 0.00 0.9731) CYCLE 16 SDIIS (wt 1.000): 0.0000 0.0000 0.0000 -0.0001 -0.0033 -0.0090 1.0124 DIIS coefficients: 0.0000 0.0000 0.0000 -0.0001 -0.0033 -0.0090 1.0124 SCF Error: norm([F,P])= 0.000000013968, max([F,P])= 0.000000003928 orbitals (Q,E): --------------- S :1...7 ( 2.00 -3052.6752) ( 2.00 -542.5315) ( 2.00 -129.4234) ( 2.00 -28.8060) ( 2.00 -4.5286) ( 2.00 -0.2770) ( 0.00 0.0858) P :1...5 ( 6.00 -468.0321) ( 6.00 -107.8099) ( 6.00 -21.7008) ( 6.00 -2.5980) ( 0.00 0.0381) D :1...4 (10.00 -84.9665) (10.00 -13.2032) (10.00 -0.4318) ( 0.00 0.3654) F :1...2 (14.00 -3.7593) ( 0.00 0.9731) SCF CONVERGED CYCLE 17 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* Hartree-Fock exchange energy: -371.204173733223 *** Using FIT density in Focky SDIIS (wt 1.000): 0.0000 0.0001 -0.0010 -0.0512 1.0521 DIIS coefficients: 0.0000 0.0001 -0.0010 -0.0512 1.0521 SCF Error: norm([F,P])= 0.000000000928, max([F,P])= 0.000000000193 Scaled ZORA Orbital Energies, per Irrep and Spin: ================================================= Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 2.000 -0.30526752266888E+04 -83067.519 -1.77E-08 2 2.000 -0.54253149769013E+03 -14763.033 -1.79E-08 3 2.000 -0.12942340996879E+03 -3521.790 -1.67E-08 4 2.000 -0.28805970350374E+02 -783.850 -1.67E-08 5 2.000 -0.45286122928408E+01 -123.230 -1.53E-08 6 2.000 -0.27695434958247E+00 -7.536 -9.17E-09 7 0.000 0.85824401607780E-01 2.335 8 0.000 0.76657896104763E+00 20.860 9 0.000 0.41504054040776E+01 112.938 10 0.000 0.23913952822620E+02 650.732 11 0.000 0.76762852220876E+03 20888.235 12 0.000 0.40361851354650E+04 109830.186 13 0.000 0.13057709045410E+05 355318.342 14 0.000 0.39217576167734E+05 1067164.545 P 1 6.000 -0.46803213710595E+03 -12735.802 -1.80E-08 2 6.000 -0.10780991525482E+03 -2933.657 -1.67E-08 3 6.000 -0.21700750571849E+02 -590.507 -1.64E-08 4 6.000 -0.25980081223899E+01 -70.695 -1.51E-08 5 0.000 0.38107996489731E-01 1.037 6 0.000 0.18139156496263E+01 49.359 7 0.000 0.16173754245052E+02 440.110 8 0.000 0.99156385452710E+02 2698.183 9 0.000 0.98286284736639E+03 26745.059 10 0.000 0.80810052768712E+04 219895.342 D 1 10.000 -0.84966454690527E+02 -2312.055 -1.67E-08 2 10.000 -0.13203156279550E+02 -359.276 -1.63E-08 3 10.000 -0.43180149882981E+00 -11.750 -1.44E-08 4 0.000 0.36536912304656E+00 9.942 5 0.000 0.23048113685902E+01 62.717 6 0.000 0.15169614409211E+02 412.786 7 0.000 0.13269725759486E+03 3610.876 F 1 14.000 -0.37592582369030E+01 -102.295 -1.62E-08 2 0.000 0.97311575521698E+00 26.480 3 0.000 0.49483540828299E+01 134.652 4 0.000 0.33118122481790E+02 901.190 HOMO : 6 S -0.27695434958247E+00 LUMO : 5 P 0.38107996489731E-01 Orbital Energies, all Irreps ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- S 1 2.00 -0.30526752266888E+04 -83067.5194 S 2 2.00 -0.54253149769013E+03 -14763.0332 P 1 6.00 -0.46803213710595E+03 -12735.8025 S 3 2.00 -0.12942340996879E+03 -3521.7902 P 2 6.00 -0.10780991525482E+03 -2933.6571 D 1 10.00 -0.84966454690527E+02 -2312.0549 S 4 2.00 -0.28805970350374E+02 -783.8503 P 3 6.00 -0.21700750571849E+02 -590.5075 D 2 10.00 -0.13203156279550E+02 -359.2762 S 5 2.00 -0.45286122928408E+01 -123.2298 F 1 14.00 -0.37592582369030E+01 -102.2946 P 4 6.00 -0.25980081223899E+01 -70.6954 D 3 10.00 -0.43180149882981E+00 -11.7499 S 6 2.00 -0.27695434958247E+00 -7.5363 P 5 0.00 0.38107996489731E-01 1.0370 S 7 0.00 0.85824401607780E-01 2.3354 D 4 0.00 0.36536912304656E+00 9.9422 S 8 0.00 0.76657896104763E+00 20.8597 F 2 0.00 0.97311575521698E+00 26.4798 P 6 0.00 0.18139156496263E+01 49.3592 D 5 0.00 0.23048113685902E+01 62.7171 S 9 0.00 0.41504054040776E+01 112.9383 F 3 0.00 0.49483540828299E+01 134.6516 D 6 0.00 0.15169614409211E+02 412.7862 P 7 0.00 0.16173754245052E+02 440.1102 S 10 0.00 0.23913952822620E+02 650.7318 F 4 0.00 0.33118122481790E+02 901.1900 P 8 0.00 0.99156385452710E+02 2698.1825 D 7 0.00 0.13269725759486E+03 3610.8761 S 11 0.00 0.76762852220876E+03 20888.2349 P 9 0.00 0.98286284736639E+03 26745.0589 S 12 0.00 0.40361851354650E+04 109830.1857 P 10 0.00 0.80810052768712E+04 219895.3419 S 13 0.00 0.13057709045410E+05 355318.3418 S 14 0.00 0.39217576167734E+05 1067164.5452 All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 Hg -0.0000 12.0000 24.0000 30.0000 14.0000 Populations of individual BAS functions ---------------------------------------- 1 Hg 0.0149 0.2762 1.7052 -0.0244 1.8558 0.1705 2.0092 1.6788 0.3588 1.3845 0.6328 0.7872 0.9854 0.1653 0.0069 0.0069 0.0069 0.2367 0.2367 0.2367 1.7505 1.7505 1.7505 1.8205 1.8205 1.8205 -0.0644 -0.0644 -0.0644 1.3767 1.3767 1.3767 0.9271 0.9271 0.9271 1.3914 1.3914 1.3914 0.5537 0.5537 0.5537 0.5256 0.7883 0.7883 0.5256 0.7883 0.5256 0.8103 1.2155 1.2155 0.8103 1.2155 0.8103 0.8090 1.2136 1.2136 0.8090 1.2136 0.8090 0.5445 0.8168 0.8168 0.5445 0.8168 0.5445 0.5936 0.8904 0.8904 0.5936 0.8904 0.5936 0.6228 0.9341 0.9341 0.6228 0.9341 0.6228 0.0942 0.1412 0.1412 0.0942 0.1412 0.0942 0.1707 0.3414 0.3414 0.3414 0.4267 0.3414 0.1707 0.3414 0.3414 0.1707 0.4937 0.9874 0.9874 0.9874 1.2343 0.9874 0.4937 0.9874 0.9874 0.4937 0.1356 0.2712 0.2712 0.2712 0.3390 0.2712 0.1356 0.2712 0.2712 0.1356 0.0009 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross Charges per Atom (Z minus electrons) ========================================== -0.0000 Net Total: -0.00000000 ======================================================================= Electrostatic potential at the Nuclei due to electrons and other nuclei ======================================================================= Atom Potential ---- --------- 1) Hg 629.97998496 ======================== No memory problems found ======================== Maximum number of active allocate calls: 483 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 8.89 System= 0.61 Elapsed= 10.27 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.04 0.00 0.15 0.00 0.06 1 INIT ................ 0.16 1.83 0.01 1.60 0.24 2.29 1 GEOMET ................ 0.02 0.27 0.01 1.29 0.06 0.54 1 INPUTA ................ 0.00 0.04 0.00 0.67 0.01 0.08 1 MAINSY ................ 0.02 0.18 0.01 1.48 0.08 0.77 1 SYMFIT ................ 0.00 0.04 0.00 0.01 0.00 0.05 1 CORORT ................ 0.00 0.02 0.00 0.17 0.00 0.03 1 SYMORB ................ 0.00 0.01 0.00 0.28 0.00 0.03 1 FITINT ................ 0.14 1.55 0.03 4.57 0.41 3.98 1 CLSMAT ................ 0.00 0.03 0.00 0.08 0.00 0.04 1 ORTHON ................ 0.02 0.21 0.00 0.14 0.03 0.27 1 GENPT ................ 0.07 0.82 0.00 0.18 0.08 0.75 1 PTBAS ................ 0.02 0.23 0.00 0.68 0.03 0.28 17 FOCKY ................ 0.47 90.82 0.03 81.40 0.52 86.60 17 FOCKTR ................ 0.00 0.27 0.00 0.34 0.00 0.25 17 SDIIS ................ 0.00 0.74 0.00 1.88 0.01 1.03 1 COREPS ................ 0.12 1.33 0.00 0.49 0.12 1.20 1 POPAN ................ 0.11 1.27 0.00 0.81 0.12 1.17 1 DEBYE ................ 0.00 0.04 0.00 0.01 0.00 0.05 1 EXIT PROCEDURE ......... 0.02 0.26 0.02 3.76 0.05 0.52 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) *************************************************************************************************** (LOGFILE) <09:18:06> DIRAC 2019.305 RunTime: Nov02-2023 09:18:06 Nodes: 1 Procs: 1 <09:18:06> NORMAL TERMINATION <09:18:06> END <09:18:07> ADF 2019.305 RunTime: Nov02-2023 09:18:07 Nodes: 1 Procs: 1 <09:18:07> Hydrogen (TZ2P) <09:18:07> RunType : CREATE <09:18:08> Net Charge: 0 (Nuclei minus Electrons) <09:18:08> Symmetry : ATOM Coordinates Atom X Y Z (Angstrom) 1.H 0.000000 0.000000 0.000000 <09:18:08> >>>> CORORT <09:18:08> >>>> FITINT <09:18:08> >>>> CLSMAT <09:18:08> >>>> ORTHON <09:18:08> >>>> GENPT <09:18:08> Block Length= 64 <09:18:08> >>>> PTBAS <09:18:08> >>>> CYCLE <09:18:08> CalcFitR12Fit <09:18:08> CalcFitCoeff <09:18:08> |Error| MaxErr Wt(A-DIIS) <09:18:08> 1 0.00000000 0.00000000 <09:18:08> 2 0.04561198 0.04549354 <09:18:08> 3 0.00623089 0.00575681 100.0 <09:18:09> 4 0.00053688 0.00053529 0.0 <09:18:09> 5 0.00002675 0.00002081 0.0 <09:18:09> 6 0.00000210 0.00000151 0.0 <09:18:09> 7 0.00000004 0.00000003 0.0 <09:18:09> 8 0.00000000 0.00000000 0.0 <09:18:09> SCF converged <09:18:09> 9 0.00000000 0.00000000 0.0 <09:18:09> >>>> POPAN <09:18:09> >>>> DEBYE <09:18:09> NORMAL TERMINATION <09:18:09> END <09:18:09> DIRAC 2019.305 RunTime: Nov02-2023 09:18:09 Nodes: 1 Procs: 1 <09:18:09> NORMAL TERMINATION <09:18:09> END <09:18:10> ADF 2019.305 RunTime: Nov02-2023 09:18:10 Nodes: 1 Procs: 1 <09:18:10> Nitrogen (TZ2P) <09:18:10> RunType : CREATE <09:18:10> Net Charge: 0 (Nuclei minus Electrons) <09:18:10> Symmetry : ATOM Coordinates Atom X Y Z (Angstrom) 1.N 0.000000 0.000000 0.000000 <09:18:10> >>>> CORORT <09:18:10> >>>> FITINT <09:18:11> >>>> CLSMAT <09:18:11> >>>> ORTHON <09:18:11> >>>> GENPT <09:18:11> Block Length= 72 <09:18:11> >>>> PTBAS <09:18:11> >>>> CYCLE <09:18:11> CalcFitR12Fit <09:18:11> CalcFitCoeff <09:18:11> |Error| MaxErr Wt(A-DIIS) <09:18:11> 1 0.00000000 0.00000000 <09:18:11> 2 6.49909490 4.22158279 100.0 <09:18:11> 3 2.28232103 1.81360722 100.0 <09:18:11> 4 1.09886222 0.70894161 100.0 <09:18:11> 5 0.68053371 0.47197717 100.0 <09:18:11> 6 0.17525824 0.11271929 100.0 <09:18:11> 7 0.15256755 0.10251116 100.0 <09:18:11> 8 0.01387568 0.00932547 8.4 <09:18:11> 9 0.00090048 0.00060655 0.0 <09:18:11> 10 0.00000339 0.00000199 0.0 <09:18:11> 11 0.00000026 0.00000018 0.0 <09:18:11> 12 0.00000002 0.00000001 0.0 <09:18:12> 13 0.00000000 0.00000000 0.0 <09:18:12> SCF converged <09:18:12> 14 0.00000000 0.00000000 0.0 <09:18:12> >>>> POPAN <09:18:12> >>>> DEBYE <09:18:12> NORMAL TERMINATION <09:18:12> END <09:18:12> DIRAC 2019.305 RunTime: Nov02-2023 09:18:12 Nodes: 1 Procs: 1 <09:18:12> NORMAL TERMINATION <09:18:12> END <09:18:13> ADF 2019.305 RunTime: Nov02-2023 09:18:13 Nodes: 1 Procs: 1 <09:18:13> Carbon (TZ2P) <09:18:13> RunType : CREATE <09:18:13> Net Charge: 0 (Nuclei minus Electrons) <09:18:13> Symmetry : ATOM Coordinates Atom X Y Z (Angstrom) 1.C 0.000000 0.000000 0.000000 <09:18:13> >>>> CORORT <09:18:13> >>>> FITINT <09:18:13> >>>> CLSMAT <09:18:13> >>>> ORTHON <09:18:13> >>>> GENPT <09:18:13> Block Length= 72 <09:18:13> >>>> PTBAS <09:18:13> >>>> CYCLE <09:18:13> CalcFitR12Fit <09:18:13> CalcFitCoeff <09:18:13> |Error| MaxErr Wt(A-DIIS) <09:18:13> 1 0.00000000 0.00000000 <09:18:13> 2 4.51392307 3.32430896 100.0 <09:18:13> 3 1.40962547 1.15958612 100.0 <09:18:13> 4 0.79713786 0.62860550 100.0 <09:18:13> 5 0.29478727 0.23847546 100.0 <09:18:14> 6 0.19980393 0.15739572 100.0 <09:18:14> 7 0.04682786 0.03725618 36.6 <09:18:14> 8 0.01199331 0.00941691 8.5 <09:18:14> 9 0.00070042 0.00054938 0.0 <09:18:14> 10 0.00000320 0.00000260 0.0 <09:18:14> 11 0.00000003 0.00000002 0.0 <09:18:14> 12 0.00000000 0.00000000 0.0 <09:18:14> SCF converged <09:18:14> 13 0.00000000 0.00000000 0.0 <09:18:14> >>>> POPAN <09:18:14> >>>> DEBYE <09:18:14> NORMAL TERMINATION <09:18:14> END <09:18:14> DIRAC 2019.305 RunTime: Nov02-2023 09:18:14 Nodes: 1 Procs: 1 <09:18:14> NORMAL TERMINATION <09:18:14> END <09:18:15> ADF 2019.305 RunTime: Nov02-2023 09:18:15 Nodes: 1 Procs: 1 <09:18:15> Oxygen (TZ2P) <09:18:15> RunType : CREATE <09:18:15> Net Charge: 0 (Nuclei minus Electrons) <09:18:15> Symmetry : ATOM Coordinates Atom X Y Z (Angstrom) 1.O 0.000000 0.000000 0.000000 <09:18:15> >>>> CORORT <09:18:15> >>>> FITINT <09:18:16> >>>> CLSMAT <09:18:16> >>>> ORTHON <09:18:16> >>>> GENPT <09:18:16> Block Length= 68 <09:18:16> >>>> PTBAS <09:18:16> >>>> CYCLE <09:18:16> CalcFitR12Fit <09:18:16> CalcFitCoeff <09:18:16> |Error| MaxErr Wt(A-DIIS) <09:18:16> 1 0.00000000 0.00000000 <09:18:16> 2 8.81284166 5.52061611 100.0 <09:18:16> 3 3.38065195 2.38532576 100.0 <09:18:16> 4 1.29926447 0.65700629 100.0 <09:18:16> 5 1.25374892 0.70884671 100.0 <09:18:16> 6 0.02616799 0.01358783 12.7 <09:18:16> 7 0.01182108 0.00631615 5.4 <09:18:16> 8 0.00074135 0.00041615 0.0 <09:18:16> 9 0.00001302 0.00000780 0.0 <09:18:16> 10 0.00000056 0.00000031 0.0 <09:18:16> 11 0.00000000 0.00000000 0.0 <09:18:16> SCF converged <09:18:16> 12 0.00000000 0.00000000 0.0 <09:18:16> >>>> POPAN <09:18:16> >>>> DEBYE <09:18:16> NORMAL TERMINATION <09:18:17> END <09:18:17> DIRAC 2019.305 RunTime: Nov02-2023 09:18:17 Nodes: 1 Procs: 1 <09:18:18> NORMAL TERMINATION <09:18:18> END <09:18:18> ADF 2019.305 RunTime: Nov02-2023 09:18:18 Nodes: 1 Procs: 1 <09:18:18> Mercury (TZ2P, all electron) <09:18:18> RunType : CREATE <09:18:18> Net Charge: 0 (Nuclei minus Electrons) <09:18:18> Symmetry : ATOM Coordinates Atom X Y Z (Angstrom) 1.Hg 0.000000 0.000000 0.000000 <09:18:18> >>>> CORORT <09:18:18> >>>> FITINT <09:18:19> >>>> CLSMAT <09:18:19> >>>> ORTHON <09:18:19> >>>> GENPT <09:18:19> Block Length= 115 <09:18:19> >>>> PTBAS <09:18:19> >>>> CYCLE <09:18:20> CalcFitR12Fit <09:18:20> CalcFitCoeff <09:18:24> |Error| MaxErr Wt(A-DIIS) <09:18:24> 1 0.00000000 0.00000000 <09:18:24> 2 578.01083414 107.77196356 100.0 <09:18:24> 3 258.29675757 57.25835831 100.0 <09:18:25> 4 50.92095149 7.80457990 100.0 <09:18:25> 5 72.96577244 14.92422506 100.0 <09:18:25> 6 19.01727977 3.47622632 100.0 <09:18:25> 7 21.55348530 4.03485469 100.0 <09:18:26> 8 1.37301566 0.27497714 100.0 <09:18:26> 9 0.95568035 0.16481554 100.0 <09:18:26> 10 0.22412588 0.03820788 37.6 <09:18:26> 11 0.14890498 0.02247023 21.7 <09:18:27> 12 0.01984519 0.00340621 2.4 <09:18:27> 13 0.00054167 0.00009739 0.0 <09:18:27> 14 0.00001289 0.00000194 0.0 <09:18:27> 15 0.00000116 0.00000018 0.0 <09:18:28> 16 0.00000001 0.00000000 0.0 <09:18:28> SCF converged <09:18:28> 17 0.00000000 0.00000000 0.0 <09:18:28> >>>> POPAN <09:18:28> >>>> DEBYE <09:18:28> NORMAL TERMINATION <09:18:28> END Parallel Execution: Process Information ============================================================================== Rank Node Name NodeID MyNodeRank NodeMaster 0 gra1198 0 0 0 ============================================================================== ATOMS 1.Hg 7.845339 9.620418 12.801490 2.O 7.489357 12.166511 13.376573 3.O 6.136972 7.818149 13.787580 4.O 5.624371 10.326512 12.046448 5.O 7.921046 9.837217 15.219065 6.N 9.609287 8.221004 13.784305 7.N 7.951683 10.357455 10.524411 8.N 4.764467 6.150431 13.119816 9.N 8.152840 8.650011 17.108717 10.N 4.684333 11.976263 10.828982 11.N 8.383365 13.697082 14.768595 12.N 9.893862 11.027616 12.740248 13.N 7.720373 7.528085 11.552093 14.H 4.278997 6.151293 14.002903 15.H 4.461038 5.510634 12.406964 16.H 7.604186 9.321924 17.621827 17.H 8.509276 7.847319 17.597983 18.H 3.823918 11.924402 11.350732 19.H 4.753837 12.649892 10.086668 20.H 7.484056 14.118352 14.934994 21.H 9.188645 14.087632 15.225377 22.H 10.896148 12.023995 11.142737 23.H 9.286814 12.607956 11.524222 24.H 8.878511 5.736883 11.522818 25.H 8.009690 6.059603 13.009955 26.H 11.958385 10.636379 13.108232 27.H 11.179309 9.597520 11.935522 28.H 9.388039 11.420427 9.360354 29.H 9.967331 9.967761 10.145034 30.H 10.442695 6.317288 13.274771 31.H 10.493066 7.537630 12.020141 32.H 7.959313 7.076258 9.475981 33.H 9.291301 7.932876 10.228043 34.H 11.708914 8.439335 14.066738 35.H 10.698913 9.562757 14.953677 36.H 10.604517 12.797958 13.684877 37.H 10.067368 11.518130 14.772432 38.H 9.894895 7.318046 15.695500 39.H 8.371711 6.929344 14.885140 40.H 6.270418 6.052389 11.055073 41.H 5.726140 7.730184 10.924390 42.H 6.719517 11.572561 9.293369 43.H 7.382527 12.361076 10.726978 44.H 7.966398 9.345629 8.648106 45.H 6.529713 9.116748 9.629076 46.C 9.885446 11.704166 11.422896 47.C 8.594145 6.532326 12.221658 48.C 11.027128 10.098135 12.892698 49.C 9.332394 10.842359 10.289923 50.C 9.866351 7.127026 12.812297 51.C 8.203642 7.869853 10.191511 52.C 5.694587 11.177739 11.156642 53.C 8.462721 12.636443 13.963282 54.C 10.809450 9.061451 13.992429 55.C 5.739191 7.036394 12.913985 56.C 9.850323 12.012596 13.825570 57.C 9.094609 7.725720 15.065797 58.C 8.338564 8.827483 15.811342 59.C 6.335398 7.045976 11.516396 60.C 6.967370 11.425681 10.351493 61.C 7.615983 9.186619 9.674231 END charge 2 relativistic spinorbit zora SAVE TAPE10 usespcode XC hybrid PBE0 END SYMMETRY nosym BeckeGrid Quality good End scf converge 1e-6 End Fragments H t21.H N t21.N C t21.C O t21.O Hg t21.Hg End ******************************************************************************* * * * -------------------------------- * * Amsterdam Modeling Suite (AMS) 2019.305 * * -------------------------------- * * r87280 2020-08-28 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: https://www.scm.com/support/ * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using AMS results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of AMS, https://www.scm.com/license-terms/ * * * ********************** x86_64_linux_intel / intelmpi ************************ Licensed to: Prof. Mike Bauer / Sharcnet / London / CANADA 2022-11-29 19:00:49 SCM User ID: u8844 ADF 2019.305 RunTime: Nov02-2023 09:18:31 Nodes: 1 Procs: 1 Temporary files are created in /scratch/bryce/kid_0.1956155256 (0xBD00BD0) *** (NO TITLE) *** =========================== A T T A C H E D F I L E S =========================== =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) Hybrid: PBE0 == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted Fragments: Restricted OTHER ASPECTS Relativistic Corrections: Spin-Orbit (ZORA,MAPA) == Not Default == Nuclear Charge Density Model: Point Charge Nuclei Core Treatment: Frozen Orbital(s) Hyperfine or Zeeman Interaction: --- Fragment File(s) ---------------- Hg: file : t21.Hg jobid: ADF 2019.305 RunTime: Nov02-2023 09:18:18 Nodes: 1 Procs: 1 title: Mercury (TZ2P, all electron) O: file : t21.O jobid: ADF 2019.305 RunTime: Nov02-2023 09:18:15 Nodes: 1 Procs: 1 title: Oxygen (TZ2P) N: file : t21.N jobid: ADF 2019.305 RunTime: Nov02-2023 09:18:10 Nodes: 1 Procs: 1 title: Nitrogen (TZ2P) H: file : t21.H jobid: ADF 2019.305 RunTime: Nov02-2023 09:18:07 Nodes: 1 Procs: 1 title: Hydrogen (TZ2P) C: file : t21.C jobid: ADF 2019.305 RunTime: Nov02-2023 09:18:13 Nodes: 1 Procs: 1 title: Carbon (TZ2P) ************************************ * R U N T Y P E : SINGLE POINT * ************************************ =============== G E O M E T R Y *** 3D Molecule *** =============== ATOMS ===== X Y Z CHARGE (Angstrom) Nucl +Core At.Mass -------------------------- ---------------- ------- 1 Hg 7.8453 9.6204 12.8015 80.00 80.00 201.9706 2 O 7.4894 12.1665 13.3766 8.00 8.00 15.9949 3 O 6.1370 7.8181 13.7876 8.00 8.00 15.9949 4 O 5.6244 10.3265 12.0464 8.00 8.00 15.9949 5 O 7.9210 9.8372 15.2191 8.00 8.00 15.9949 6 N 9.6093 8.2210 13.7843 7.00 7.00 14.0031 7 N 7.9517 10.3575 10.5244 7.00 7.00 14.0031 8 N 4.7645 6.1504 13.1198 7.00 7.00 14.0031 9 N 8.1528 8.6500 17.1087 7.00 7.00 14.0031 10 N 4.6843 11.9763 10.8290 7.00 7.00 14.0031 11 N 8.3834 13.6971 14.7686 7.00 7.00 14.0031 12 N 9.8939 11.0276 12.7402 7.00 7.00 14.0031 13 N 7.7204 7.5281 11.5521 7.00 7.00 14.0031 14 H 4.2790 6.1513 14.0029 1.00 1.00 1.0078 15 H 4.4610 5.5106 12.4070 1.00 1.00 1.0078 16 H 7.6042 9.3219 17.6218 1.00 1.00 1.0078 17 H 8.5093 7.8473 17.5980 1.00 1.00 1.0078 18 H 3.8239 11.9244 11.3507 1.00 1.00 1.0078 19 H 4.7538 12.6499 10.0867 1.00 1.00 1.0078 20 H 7.4841 14.1184 14.9350 1.00 1.00 1.0078 21 H 9.1886 14.0876 15.2254 1.00 1.00 1.0078 22 H 10.8961 12.0240 11.1427 1.00 1.00 1.0078 23 H 9.2868 12.6080 11.5242 1.00 1.00 1.0078 24 H 8.8785 5.7369 11.5228 1.00 1.00 1.0078 25 H 8.0097 6.0596 13.0100 1.00 1.00 1.0078 26 H 11.9584 10.6364 13.1082 1.00 1.00 1.0078 27 H 11.1793 9.5975 11.9355 1.00 1.00 1.0078 28 H 9.3880 11.4204 9.3604 1.00 1.00 1.0078 29 H 9.9673 9.9678 10.1450 1.00 1.00 1.0078 30 H 10.4427 6.3173 13.2748 1.00 1.00 1.0078 31 H 10.4931 7.5376 12.0201 1.00 1.00 1.0078 32 H 7.9593 7.0763 9.4760 1.00 1.00 1.0078 33 H 9.2913 7.9329 10.2280 1.00 1.00 1.0078 34 H 11.7089 8.4393 14.0667 1.00 1.00 1.0078 35 H 10.6989 9.5628 14.9537 1.00 1.00 1.0078 36 H 10.6045 12.7980 13.6849 1.00 1.00 1.0078 37 H 10.0674 11.5181 14.7724 1.00 1.00 1.0078 38 H 9.8949 7.3180 15.6955 1.00 1.00 1.0078 39 H 8.3717 6.9293 14.8851 1.00 1.00 1.0078 40 H 6.2704 6.0524 11.0551 1.00 1.00 1.0078 41 H 5.7261 7.7302 10.9244 1.00 1.00 1.0078 42 H 6.7195 11.5726 9.2934 1.00 1.00 1.0078 43 H 7.3825 12.3611 10.7270 1.00 1.00 1.0078 44 H 7.9664 9.3456 8.6481 1.00 1.00 1.0078 45 H 6.5297 9.1167 9.6291 1.00 1.00 1.0078 46 C 9.8854 11.7042 11.4229 6.00 6.00 12.0000 47 C 8.5941 6.5323 12.2217 6.00 6.00 12.0000 48 C 11.0271 10.0981 12.8927 6.00 6.00 12.0000 49 C 9.3324 10.8424 10.2899 6.00 6.00 12.0000 50 C 9.8664 7.1270 12.8123 6.00 6.00 12.0000 51 C 8.2036 7.8699 10.1915 6.00 6.00 12.0000 52 C 5.6946 11.1777 11.1566 6.00 6.00 12.0000 53 C 8.4627 12.6364 13.9633 6.00 6.00 12.0000 54 C 10.8094 9.0615 13.9924 6.00 6.00 12.0000 55 C 5.7392 7.0364 12.9140 6.00 6.00 12.0000 56 C 9.8503 12.0126 13.8256 6.00 6.00 12.0000 57 C 9.0946 7.7257 15.0658 6.00 6.00 12.0000 58 C 8.3386 8.8275 15.8113 6.00 6.00 12.0000 59 C 6.3354 7.0460 11.5164 6.00 6.00 12.0000 60 C 6.9674 11.4257 10.3515 6.00 6.00 12.0000 61 C 7.6160 9.1866 9.6742 6.00 6.00 12.0000 FRAGMENTS ========= Atoms in this Fragment Cart. coord.s (Angstrom) ------------------------------------------------------- 1 Hg 1 Hg 7.8453 9.6204 12.8015 2 O 2 O 7.4894 12.1665 13.3766 3 O 3 O 6.1370 7.8181 13.7876 4 O 4 O 5.6244 10.3265 12.0464 5 O 5 O 7.9210 9.8372 15.2191 6 N 6 N 9.6093 8.2210 13.7843 7 N 7 N 7.9517 10.3575 10.5244 8 N 8 N 4.7645 6.1504 13.1198 9 N 9 N 8.1528 8.6500 17.1087 10 N 10 N 4.6843 11.9763 10.8290 11 N 11 N 8.3834 13.6971 14.7686 12 N 12 N 9.8939 11.0276 12.7402 13 N 13 N 7.7204 7.5281 11.5521 14 H 14 H 4.2790 6.1513 14.0029 15 H 15 H 4.4610 5.5106 12.4070 16 H 16 H 7.6042 9.3219 17.6218 17 H 17 H 8.5093 7.8473 17.5980 18 H 18 H 3.8239 11.9244 11.3507 19 H 19 H 4.7538 12.6499 10.0867 20 H 20 H 7.4841 14.1184 14.9350 21 H 21 H 9.1886 14.0876 15.2254 22 H 22 H 10.8961 12.0240 11.1427 23 H 23 H 9.2868 12.6080 11.5242 24 H 24 H 8.8785 5.7369 11.5228 25 H 25 H 8.0097 6.0596 13.0100 26 H 26 H 11.9584 10.6364 13.1082 27 H 27 H 11.1793 9.5975 11.9355 28 H 28 H 9.3880 11.4204 9.3604 29 H 29 H 9.9673 9.9678 10.1450 30 H 30 H 10.4427 6.3173 13.2748 31 H 31 H 10.4931 7.5376 12.0201 32 H 32 H 7.9593 7.0763 9.4760 33 H 33 H 9.2913 7.9329 10.2280 34 H 34 H 11.7089 8.4393 14.0667 35 H 35 H 10.6989 9.5628 14.9537 36 H 36 H 10.6045 12.7980 13.6849 37 H 37 H 10.0674 11.5181 14.7724 38 H 38 H 9.8949 7.3180 15.6955 39 H 39 H 8.3717 6.9293 14.8851 40 H 40 H 6.2704 6.0524 11.0551 41 H 41 H 5.7261 7.7302 10.9244 42 H 42 H 6.7195 11.5726 9.2934 43 H 43 H 7.3825 12.3611 10.7270 44 H 44 H 7.9664 9.3456 8.6481 45 H 45 H 6.5297 9.1167 9.6291 46 C 46 C 9.8854 11.7042 11.4229 47 C 47 C 8.5941 6.5323 12.2217 48 C 48 C 11.0271 10.0981 12.8927 49 C 49 C 9.3324 10.8424 10.2899 50 C 50 C 9.8664 7.1270 12.8123 51 C 51 C 8.2036 7.8699 10.1915 52 C 52 C 5.6946 11.1777 11.1566 53 C 53 C 8.4627 12.6364 13.9633 54 C 54 C 10.8094 9.0615 13.9924 55 C 55 C 5.7392 7.0364 12.9140 56 C 56 C 9.8503 12.0126 13.8256 57 C 57 C 9.0946 7.7257 15.0658 58 C 58 C 8.3386 8.8275 15.8113 59 C 59 C 6.3354 7.0460 11.5164 60 C 60 C 6.9674 11.4257 10.3515 61 C 61 C 7.6160 9.1866 9.6742 ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: NOSYM Double Group Irreducible Representations (spinor symmetry) ----------------------------------------------------------- A1/2 Configuration of Valence Electrons ================================== ( determined in the SCF procedure ) Total: 294 Net Charge: 2 (Nuclei minus Electrons) Aufbau principle for MO occupations will be applied through SCF cycle no. 150 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. 1 *************************************************************************************************** **************************************** * B U I L D : (Fragments, Functions) * **************************************** Total nr. of (C)SFOs (summation over all irreps) : 1187 Specify PRINT SFO in the input file to get a full list Nr. of SFOs for ir.rep. A : 1187 ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (Hg) ============== Valence Basis Sets: 35 ----------------------- 1 S 781.000000 1 S 188.400000 1 S 89.200000 2 S 101.600000 2 S 38.900000 3 S 49.500000 3 S 21.100000 4 S 12.950000 4 S 9.200000 5 S 7.200000 5 S 4.800000 6 S 3.300000 6 S 2.050000 6 S 1.280000 2 P 188.400000 2 P 67.300000 2 P 37.150000 3 P 21.100000 3 P 15.450000 4 P 13.850000 4 P 9.450000 5 P 6.150000 5 P 3.850000 3 D 28.450000 3 D 18.200000 4 D 12.450000 4 D 8.050000 5 D 5.300000 5 D 3.050000 5 D 1.710000 4 F 16.600000 4 F 9.250000 4 F 5.200000 6 P 2.050000 5 F 2.500000 Charge Fitting Sets (for the computation of the Coulomb Potential): 74 ----------------------------------------------------------------------- 1 S 1562.000000 1 S 1145.694000 1 S 840.343000 1 S 616.374000 1 S 452.097000 1 S 331.604000 1 S 243.224000 1 S 178.400000 1 S 106.780000 2 S 118.330000 2 S 79.580000 3 S 78.560000 3 S 56.200000 4 S 53.150000 4 S 39.560000 5 S 36.680000 5 S 28.080000 6 S 25.760000 6 S 20.150000 7 S 18.390000 7 S 14.630000 8 S 13.300000 8 S 10.730000 9 S 9.750000 9 S 7.960000 10 S 7.220000 10 S 5.950000 10 S 4.910000 11 S 4.450000 11 S 3.700000 11 S 3.080000 11 S 2.560000 2 P 126.350000 3 P 105.550000 4 P 86.550000 5 P 70.670000 5 P 47.960000 6 P 39.200000 6 P 27.450000 7 P 22.500000 7 P 16.150000 8 P 13.290000 8 P 9.740000 9 P 8.050000 9 P 5.990000 10 P 4.980000 10 P 3.760000 3 D 107.400000 4 D 77.960000 5 D 57.090000 6 D 42.260000 7 D 31.610000 7 D 20.760000 8 D 15.680000 8 D 10.570000 9 D 8.060000 9 D 5.550000 10 D 4.260000 10 D 2.990000 4 F 98.450000 5 F 61.390000 6 F 39.250000 7 F 25.630000 8 F 17.060000 8 F 10.160000 9 F 6.870000 9 F 4.210000 5 G 46.400000 6 G 30.070000 7 G 19.890000 8 G 13.400000 8 G 8.070000 9 G 5.520000 9 G 3.420000 Atom Type 2 (O) ============== Valence Basis Sets: 10 ----------------------- 1 S 9.800000 1 S 6.800000 2 S 7.580000 2 S 2.880000 2 S 1.720000 2 P 4.080000 2 P 2.080000 2 P 1.120000 3 D 2.000000 4 F 3.000000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 19.600000 2 S 22.600000 2 S 15.680000 2 S 10.890000 2 S 7.560000 3 S 7.690000 3 S 5.650000 3 S 4.150000 3 S 3.050000 3 S 2.240000 2 P 12.860000 2 P 7.680000 3 P 6.780000 3 P 4.390000 3 P 2.840000 3 D 8.800000 3 D 5.580000 3 D 3.530000 3 D 2.240000 4 F 6.200000 4 F 3.700000 5 G 4.500000 Atom Type 3 (N) ============== Valence Basis Sets: 10 ----------------------- 1 S 8.740000 1 S 5.900000 2 S 5.150000 2 S 2.500000 2 S 1.500000 2 P 3.680000 2 P 1.880000 2 P 1.000000 3 D 2.200000 4 F 3.300000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 17.480000 2 S 20.150000 2 S 13.990000 2 S 9.710000 2 S 6.740000 3 S 6.860000 3 S 5.040000 3 S 3.700000 3 S 2.720000 3 S 2.000000 2 P 11.320000 2 P 6.730000 3 P 5.920000 3 P 3.820000 3 P 2.460000 3 D 8.100000 3 D 5.080000 3 D 3.190000 3 D 2.000000 4 F 5.800000 4 F 3.600000 5 G 4.500000 Atom Type 4 (H) ============== Valence Basis Sets: 5 ----------------------- 1 S 0.690000 1 S 0.920000 1 S 1.580000 2 P 1.250000 3 D 2.500000 Charge Fitting Sets (for the computation of the Coulomb Potential): 11 ----------------------------------------------------------------------- 1 S 3.160000 1 S 2.090000 1 S 1.380000 2 S 1.500000 2 P 4.000000 2 P 2.650000 2 P 1.750000 3 D 4.000000 3 D 2.500000 4 F 3.000000 5 G 4.000000 Atom Type 5 (C) ============== Valence Basis Sets: 10 ----------------------- 1 S 7.680000 1 S 5.000000 2 S 1.280000 2 S 2.100000 2 S 4.600000 2 P 0.820000 2 P 1.480000 2 P 2.940000 3 D 2.200000 4 F 3.300000 Charge Fitting Sets (for the computation of the Coulomb Potential): 22 ----------------------------------------------------------------------- 1 S 15.360000 2 S 17.530000 2 S 12.070000 2 S 8.310000 2 S 5.730000 3 S 5.780000 3 S 4.220000 3 S 3.080000 3 S 2.250000 3 S 1.640000 2 P 9.880000 2 P 5.800000 3 P 5.050000 3 P 3.230000 3 P 2.060000 3 D 7.200000 3 D 4.400000 3 D 2.690000 3 D 1.640000 4 F 5.400000 4 F 3.550000 5 G 4.500000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== Hg 1 --------------------------------------------------------------------------- 0 0 0 0 781.000 1 0 0 0 0 188.400 2 0 0 0 0 89.200 3 0 0 0 1 101.600 4 0 0 0 1 38.900 5 0 0 0 2 49.500 6 0 0 0 2 21.100 7 0 0 0 3 12.950 8 0 0 0 3 9.200 9 0 0 0 4 7.200 10 0 0 0 4 4.800 11 0 0 0 5 3.300 12 0 0 0 5 2.050 13 0 0 0 5 1.280 14 1 0 0 0 188.400 15 0 1 0 0 188.400 16 0 0 1 0 188.400 17 1 0 0 0 67.300 18 0 1 0 0 67.300 19 0 0 1 0 67.300 20 1 0 0 0 37.150 21 0 1 0 0 37.150 22 0 0 1 0 37.150 23 1 0 0 1 21.100 24 0 1 0 1 21.100 25 0 0 1 1 21.100 26 1 0 0 1 15.450 27 0 1 0 1 15.450 28 0 0 1 1 15.450 29 1 0 0 2 13.850 30 0 1 0 2 13.850 31 0 0 1 2 13.850 32 1 0 0 2 9.450 33 0 1 0 2 9.450 34 0 0 1 2 9.450 35 1 0 0 3 6.150 36 0 1 0 3 6.150 37 0 0 1 3 6.150 38 1 0 0 3 3.850 39 0 1 0 3 3.850 40 0 0 1 3 3.850 41 2 0 0 0 28.450 42 1 1 0 0 28.450 43 1 0 1 0 28.450 44 0 2 0 0 28.450 45 0 1 1 0 28.450 46 0 0 2 0 28.450 47 2 0 0 0 18.200 48 1 1 0 0 18.200 49 1 0 1 0 18.200 50 0 2 0 0 18.200 51 0 1 1 0 18.200 52 0 0 2 0 18.200 53 2 0 0 1 12.450 54 1 1 0 1 12.450 55 1 0 1 1 12.450 56 0 2 0 1 12.450 57 0 1 1 1 12.450 58 0 0 2 1 12.450 59 2 0 0 1 8.050 60 1 1 0 1 8.050 61 1 0 1 1 8.050 62 0 2 0 1 8.050 63 0 1 1 1 8.050 64 0 0 2 1 8.050 65 2 0 0 2 5.300 66 1 1 0 2 5.300 67 1 0 1 2 5.300 68 0 2 0 2 5.300 69 0 1 1 2 5.300 70 0 0 2 2 5.300 71 2 0 0 2 3.050 72 1 1 0 2 3.050 73 1 0 1 2 3.050 74 0 2 0 2 3.050 75 0 1 1 2 3.050 76 0 0 2 2 3.050 77 2 0 0 2 1.710 78 1 1 0 2 1.710 79 1 0 1 2 1.710 80 0 2 0 2 1.710 81 0 1 1 2 1.710 82 0 0 2 2 1.710 83 3 0 0 0 16.600 84 2 1 0 0 16.600 85 2 0 1 0 16.600 86 1 2 0 0 16.600 87 1 1 1 0 16.600 88 1 0 2 0 16.600 89 0 3 0 0 16.600 90 0 2 1 0 16.600 91 0 1 2 0 16.600 92 0 0 3 0 16.600 93 3 0 0 0 9.250 94 2 1 0 0 9.250 95 2 0 1 0 9.250 96 1 2 0 0 9.250 97 1 1 1 0 9.250 98 1 0 2 0 9.250 99 0 3 0 0 9.250 100 0 2 1 0 9.250 101 0 1 2 0 9.250 102 0 0 3 0 9.250 103 3 0 0 0 5.200 104 2 1 0 0 5.200 105 2 0 1 0 5.200 106 1 2 0 0 5.200 107 1 1 1 0 5.200 108 1 0 2 0 5.200 109 0 3 0 0 5.200 110 0 2 1 0 5.200 111 0 1 2 0 5.200 112 0 0 3 0 5.200 113 1 0 0 4 2.050 114 0 1 0 4 2.050 115 0 0 1 4 2.050 116 3 0 0 1 2.500 117 2 1 0 1 2.500 118 2 0 1 1 2.500 119 1 2 0 1 2.500 120 1 1 1 1 2.500 121 1 0 2 1 2.500 122 0 3 0 1 2.500 123 0 2 1 1 2.500 124 0 1 2 1 2.500 125 0 0 3 1 2.500 126 O 2 3 4 5 --------------------------------------------------------------------------- 0 0 0 0 9.800 127 157 187 217 0 0 0 0 6.800 128 158 188 218 0 0 0 1 7.580 129 159 189 219 0 0 0 1 2.880 130 160 190 220 0 0 0 1 1.720 131 161 191 221 1 0 0 0 4.080 132 162 192 222 0 1 0 0 4.080 133 163 193 223 0 0 1 0 4.080 134 164 194 224 1 0 0 0 2.080 135 165 195 225 0 1 0 0 2.080 136 166 196 226 0 0 1 0 2.080 137 167 197 227 1 0 0 0 1.120 138 168 198 228 0 1 0 0 1.120 139 169 199 229 0 0 1 0 1.120 140 170 200 230 2 0 0 0 2.000 141 171 201 231 1 1 0 0 2.000 142 172 202 232 1 0 1 0 2.000 143 173 203 233 0 2 0 0 2.000 144 174 204 234 0 1 1 0 2.000 145 175 205 235 0 0 2 0 2.000 146 176 206 236 3 0 0 0 3.000 147 177 207 237 2 1 0 0 3.000 148 178 208 238 2 0 1 0 3.000 149 179 209 239 1 2 0 0 3.000 150 180 210 240 1 1 1 0 3.000 151 181 211 241 1 0 2 0 3.000 152 182 212 242 0 3 0 0 3.000 153 183 213 243 0 2 1 0 3.000 154 184 214 244 0 1 2 0 3.000 155 185 215 245 0 0 3 0 3.000 156 186 216 246 N 6 7 8 9 10 11 12 13 --------------------------------------------------------------------------- 0 0 0 0 8.740 247 277 307 337 367 397 427 457 0 0 0 0 5.900 248 278 308 338 368 398 428 458 0 0 0 1 5.150 249 279 309 339 369 399 429 459 0 0 0 1 2.500 250 280 310 340 370 400 430 460 0 0 0 1 1.500 251 281 311 341 371 401 431 461 1 0 0 0 3.680 252 282 312 342 372 402 432 462 0 1 0 0 3.680 253 283 313 343 373 403 433 463 0 0 1 0 3.680 254 284 314 344 374 404 434 464 1 0 0 0 1.880 255 285 315 345 375 405 435 465 0 1 0 0 1.880 256 286 316 346 376 406 436 466 0 0 1 0 1.880 257 287 317 347 377 407 437 467 1 0 0 0 1.000 258 288 318 348 378 408 438 468 0 1 0 0 1.000 259 289 319 349 379 409 439 469 0 0 1 0 1.000 260 290 320 350 380 410 440 470 2 0 0 0 2.200 261 291 321 351 381 411 441 471 1 1 0 0 2.200 262 292 322 352 382 412 442 472 1 0 1 0 2.200 263 293 323 353 383 413 443 473 0 2 0 0 2.200 264 294 324 354 384 414 444 474 0 1 1 0 2.200 265 295 325 355 385 415 445 475 0 0 2 0 2.200 266 296 326 356 386 416 446 476 3 0 0 0 3.300 267 297 327 357 387 417 447 477 2 1 0 0 3.300 268 298 328 358 388 418 448 478 2 0 1 0 3.300 269 299 329 359 389 419 449 479 1 2 0 0 3.300 270 300 330 360 390 420 450 480 1 1 1 0 3.300 271 301 331 361 391 421 451 481 1 0 2 0 3.300 272 302 332 362 392 422 452 482 0 3 0 0 3.300 273 303 333 363 393 423 453 483 0 2 1 0 3.300 274 304 334 364 394 424 454 484 0 1 2 0 3.300 275 305 335 365 395 425 455 485 0 0 3 0 3.300 276 306 336 366 396 426 456 486 H 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 --------------------------------------------------------------------------- 0 0 0 0 0.690 487 499 511 523 535 547 559 571 583 595 607 619 631 643 655 667 679 691 703 715 727 739 751 763 775 787 799 811 823 835 847 859 0 0 0 0 0.920 488 500 512 524 536 548 560 572 584 596 608 620 632 644 656 668 680 692 704 716 728 740 752 764 776 788 800 812 824 836 848 860 0 0 0 0 1.580 489 501 513 525 537 549 561 573 585 597 609 621 633 645 657 669 681 693 705 717 729 741 753 765 777 789 801 813 825 837 849 861 1 0 0 0 1.250 490 502 514 526 538 550 562 574 586 598 610 622 634 646 658 670 682 694 706 718 730 742 754 766 778 790 802 814 826 838 850 862 0 1 0 0 1.250 491 503 515 527 539 551 563 575 587 599 611 623 635 647 659 671 683 695 707 719 731 743 755 767 779 791 803 815 827 839 851 863 0 0 1 0 1.250 492 504 516 528 540 552 564 576 588 600 612 624 636 648 660 672 684 696 708 720 732 744 756 768 780 792 804 816 828 840 852 864 2 0 0 0 2.500 493 505 517 529 541 553 565 577 589 601 613 625 637 649 661 673 685 697 709 721 733 745 757 769 781 793 805 817 829 841 853 865 1 1 0 0 2.500 494 506 518 530 542 554 566 578 590 602 614 626 638 650 662 674 686 698 710 722 734 746 758 770 782 794 806 818 830 842 854 866 1 0 1 0 2.500 495 507 519 531 543 555 567 579 591 603 615 627 639 651 663 675 687 699 711 723 735 747 759 771 783 795 807 819 831 843 855 867 0 2 0 0 2.500 496 508 520 532 544 556 568 580 592 604 616 628 640 652 664 676 688 700 712 724 736 748 760 772 784 796 808 820 832 844 856 868 0 1 1 0 2.500 497 509 521 533 545 557 569 581 593 605 617 629 641 653 665 677 689 701 713 725 737 749 761 773 785 797 809 821 833 845 857 869 0 0 2 0 2.500 498 510 522 534 546 558 570 582 594 606 618 630 642 654 666 678 690 702 714 726 738 750 762 774 786 798 810 822 834 846 858 870 C 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 --------------------------------------------------------------------------- 0 0 0 0 7.680 871 901 931 961 991 1021 1051 1081 1111 1141 1171 1201 1231 1261 1291 1321 0 0 0 0 5.000 872 902 932 962 992 1022 1052 1082 1112 1142 1172 1202 1232 1262 1292 1322 0 0 0 1 1.280 873 903 933 963 993 1023 1053 1083 1113 1143 1173 1203 1233 1263 1293 1323 0 0 0 1 2.100 874 904 934 964 994 1024 1054 1084 1114 1144 1174 1204 1234 1264 1294 1324 0 0 0 1 4.600 875 905 935 965 995 1025 1055 1085 1115 1145 1175 1205 1235 1265 1295 1325 1 0 0 0 0.820 876 906 936 966 996 1026 1056 1086 1116 1146 1176 1206 1236 1266 1296 1326 0 1 0 0 0.820 877 907 937 967 997 1027 1057 1087 1117 1147 1177 1207 1237 1267 1297 1327 0 0 1 0 0.820 878 908 938 968 998 1028 1058 1088 1118 1148 1178 1208 1238 1268 1298 1328 1 0 0 0 1.480 879 909 939 969 999 1029 1059 1089 1119 1149 1179 1209 1239 1269 1299 1329 0 1 0 0 1.480 880 910 940 970 1000 1030 1060 1090 1120 1150 1180 1210 1240 1270 1300 1330 0 0 1 0 1.480 881 911 941 971 1001 1031 1061 1091 1121 1151 1181 1211 1241 1271 1301 1331 1 0 0 0 2.940 882 912 942 972 1002 1032 1062 1092 1122 1152 1182 1212 1242 1272 1302 1332 0 1 0 0 2.940 883 913 943 973 1003 1033 1063 1093 1123 1153 1183 1213 1243 1273 1303 1333 0 0 1 0 2.940 884 914 944 974 1004 1034 1064 1094 1124 1154 1184 1214 1244 1274 1304 1334 2 0 0 0 2.200 885 915 945 975 1005 1035 1065 1095 1125 1155 1185 1215 1245 1275 1305 1335 1 1 0 0 2.200 886 916 946 976 1006 1036 1066 1096 1126 1156 1186 1216 1246 1276 1306 1336 1 0 1 0 2.200 887 917 947 977 1007 1037 1067 1097 1127 1157 1187 1217 1247 1277 1307 1337 0 2 0 0 2.200 888 918 948 978 1008 1038 1068 1098 1128 1158 1188 1218 1248 1278 1308 1338 0 1 1 0 2.200 889 919 949 979 1009 1039 1069 1099 1129 1159 1189 1219 1249 1279 1309 1339 0 0 2 0 2.200 890 920 950 980 1010 1040 1070 1100 1130 1160 1190 1220 1250 1280 1310 1340 3 0 0 0 3.300 891 921 951 981 1011 1041 1071 1101 1131 1161 1191 1221 1251 1281 1311 1341 2 1 0 0 3.300 892 922 952 982 1012 1042 1072 1102 1132 1162 1192 1222 1252 1282 1312 1342 2 0 1 0 3.300 893 923 953 983 1013 1043 1073 1103 1133 1163 1193 1223 1253 1283 1313 1343 1 2 0 0 3.300 894 924 954 984 1014 1044 1074 1104 1134 1164 1194 1224 1254 1284 1314 1344 1 1 1 0 3.300 895 925 955 985 1015 1045 1075 1105 1135 1165 1195 1225 1255 1285 1315 1345 1 0 2 0 3.300 896 926 956 986 1016 1046 1076 1106 1136 1166 1196 1226 1256 1286 1316 1346 0 3 0 0 3.300 897 927 957 987 1017 1047 1077 1107 1137 1167 1197 1227 1257 1287 1317 1347 0 2 1 0 3.300 898 928 958 988 1018 1048 1078 1108 1138 1168 1198 1228 1258 1288 1318 1348 0 1 2 0 3.300 899 929 959 989 1019 1049 1079 1109 1139 1169 1199 1229 1259 1289 1319 1349 0 0 3 0 3.300 900 930 960 990 1020 1050 1080 1110 1140 1170 1200 1230 1260 1290 1320 1350 Total number of charge fitting functions (nprimf) 4286 Total number of Cartesian basis functions (naos) 1350 Total number of Cartesian core functions (ncos) 0 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 1 Maximum vector length in NumInt loops: 128 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 300 Convergence criterion: 0.0000010000 secondary criterion: 0.0010000000 Mix parameter (when DIIS does not apply): 0.2000000000 Mixed ADIIS+SDIIS will be used Max number of expansion vectors: 10 Pure ADIIS when Max([F,P]) is above 0.1000000000 Pure SDIIS when Max([F,P]) is below 0.0010000000 Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 6.0000000000 ------- Initial precision: 6.0000000000 Min. precision (optimization): 6.0000000000 Neglect Functions: Basis functions: 0.1000000000E-07 ------------------ Fit functions: 0.1000000000E-07 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-09 Overlap cut-off criterion AO matrix elements: 0.1000000000E-07 Cut-offs for Coulomb potential and fitted density:0.1000000000E-09 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-09 Progressive Convergence parameter: 0.000000000 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** ============================== Double group spinor symmetries *** (Spin-Orbit) *** ============================== The double group Lowdins are spinors adapted to the irreducible representations of the double group. These double group Lowdins are linear combinations of products of the single group Lowdins and the spinfunctions. The single group Lowdins are orthonormalized symmetrized fragment orbitals (SFOs). The complex coefficients that are used in the linear combinations are also known as Clebsch-Gordan coefficients. The spin functions (alpha,beta) span irrep e1/2 A * e 1/2 : A1/2 A1/2:1 = A.alpha A1/2:1 = A.beta The table summarizes which one-electron orbital irreps (single group) couple with spin to which spinor irreps (double group). The Clebsch-Gordan series for each direct product: orbital irrep times e1/2. A ------- A1/2 X dimension (equal to the max. nr. of electrons per spinor) of the double group irreps ------------------------------------------------------------------------------------ A1/2 1 Number of elements of the density matrix on this node (used, total): 911925 911925 =========================================== Numerical Integration : Fuzzy Cells (Becke) =========================================== Becke grid quality: GOOD Lebedev angular grid order: min: 11 max: 31 Nr. of radial points: min: 54 max: 196 Total nr. of points: 773209 Nr. of blocks: 6041 Block length: 128 Nr. of dummy points: 39 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 0.00000000000000 ======================== Density Fitting (zlmFit) ======================== ZlmFit Fit Quality: NORMAL Max L-expansion: min: 6 max: 7 Nr. of radial interpolation points: min: 39 max: 162 ====================== RI Hartree-Fock Scheme ====================== Fit Set Quality : NORMAL Integration Quality : NORMAL Threshold Quality : NORMAL Response Quality : DEFAULT Is Range Separated : F RIHartreeFock Dependency: number of modified vectors: 62 ===== S C F *** ScaSCF *** ===== Initial density matrix is calculated as sum of fragments CYCLE 1 SCF Error: norm([F,P])= 769.494549301813, max([F,P])= 179.617877555204 orbitals (Q,E): --------------- A1/2 :285...304 ( 1.00 -0.4317) ( 1.00 -0.4317) ( 1.00 -0.4193) ( 1.00 -0.4193) ( 1.00 -0.3730) ( 1.00 -0.3730) ( 1.00 -0.3617) ( 1.00 -0.3617) ( 1.00 -0.3467) ( 1.00 -0.3467) ( 0.00 -0.1670) ( 0.00 -0.1670) ( 0.00 -0.1578) ( 0.00 -0.1578) ( 0.00 -0.1550) ( 0.00 -0.1550) ( 0.00 -0.1525) ( 0.00 -0.1525) ( 0.00 -0.1504) ( 0.00 -0.1504) CYCLE 2 MIX coefficients: 0.8000 0.2000 SCF Error: norm([F,P])= 1.790895714635, max([F,P])= 0.225847110811 orbitals (Q,E): --------------- A1/2 :285...304 ( 1.00 -0.4216) ( 1.00 -0.4216) ( 1.00 -0.4107) ( 1.00 -0.4107) ( 1.00 -0.3799) ( 1.00 -0.3799) ( 1.00 -0.3707) ( 1.00 -0.3707) ( 1.00 -0.3565) ( 1.00 -0.3565) ( 0.00 -0.1636) ( 0.00 -0.1636) ( 0.00 -0.1491) ( 0.00 -0.1491) ( 0.00 -0.1478) ( 0.00 -0.1478) ( 0.00 -0.1449) ( 0.00 -0.1449) ( 0.00 -0.1411) ( 0.00 -0.1411) CYCLE 3 SDIIS (wt 0.000): -1.4376 2.4376 A-DIIS (wt 1.000): 0.0000 1.0000 DIIS coefficients: 0.0000 1.0000 SCF Error: norm([F,P])= 1.198749197770, max([F,P])= 0.179543623057 orbitals (Q,E): --------------- A1/2 :285...304 ( 1.00 -0.4218) ( 1.00 -0.4218) ( 1.00 -0.4191) ( 1.00 -0.4191) ( 1.00 -0.4129) ( 1.00 -0.4129) ( 1.00 -0.4062) ( 1.00 -0.4062) ( 1.00 -0.4005) ( 1.00 -0.4005) ( 0.00 -0.2019) ( 0.00 -0.2019) ( 0.00 -0.1727) ( 0.00 -0.1727) ( 0.00 -0.1686) ( 0.00 -0.1686) ( 0.00 -0.1673) ( 0.00 -0.1673) ( 0.00 -0.1657) ( 0.00 -0.1657) CYCLE 4 SDIIS (wt 0.428): 1.7880 -2.0000 1.2120 A-DIIS (wt 0.572): -0.0000 0.5638 0.4362 DIIS coefficients: 0.7656 -0.5339 0.7684 SCF Error: norm([F,P])= 0.893491330871, max([F,P])= 0.057610204511 orbitals (Q,E): --------------- A1/2 :285...304 ( 1.00 -0.5153) ( 1.00 -0.5153) ( 1.00 -0.5095) ( 1.00 -0.5095) ( 1.00 -0.4880) ( 1.00 -0.4880) ( 1.00 -0.4820) ( 1.00 -0.4820) ( 1.00 -0.4676) ( 1.00 -0.4676) ( 0.00 -0.2437) ( 0.00 -0.2437) ( 0.00 -0.2162) ( 0.00 -0.2162) ( 0.00 -0.2112) ( 0.00 -0.2112) ( 0.00 -0.2104) ( 0.00 -0.2104) ( 0.00 -0.2038) ( 0.00 -0.2038) CYCLE 5 SDIIS (wt 0.903): -0.2059 0.2934 0.0236 0.8888 A-DIIS (wt 0.097): 0.0000 0.0000 0.0000 1.0000 DIIS coefficients: -0.1858 0.2649 0.0213 0.8996 SCF Error: norm([F,P])= 0.131013557428, max([F,P])= 0.010622472984 orbitals (Q,E): --------------- A1/2 :285...304 ( 1.00 -0.4941) ( 1.00 -0.4941) ( 1.00 -0.4847) ( 1.00 -0.4847) ( 1.00 -0.4730) ( 1.00 -0.4730) ( 1.00 -0.4685) ( 1.00 -0.4685) ( 1.00 -0.4559) ( 1.00 -0.4559) ( 0.00 -0.2278) ( 0.00 -0.2278) ( 0.00 -0.2011) ( 0.00 -0.2011) ( 0.00 -0.1964) ( 0.00 -0.1964) ( 0.00 -0.1957) ( 0.00 -0.1957) ( 0.00 -0.1901) ( 0.00 -0.1901) CYCLE 6 SDIIS (wt 0.933): -0.0402 0.0592 0.0285 0.5317 0.4208 A-DIIS (wt 0.067): 0.0000 0.0000 0.0000 0.4279 0.5721 DIIS coefficients: -0.0375 0.0552 0.0266 0.5247 0.4309 SCF Error: norm([F,P])= 0.106851680455, max([F,P])= 0.007650245663 orbitals (Q,E): --------------- A1/2 :285...304 ( 1.00 -0.5020) ( 1.00 -0.5020) ( 1.00 -0.4958) ( 1.00 -0.4958) ( 1.00 -0.4800) ( 1.00 -0.4800) ( 1.00 -0.4746) ( 1.00 -0.4746) ( 1.00 -0.4612) ( 1.00 -0.4612) ( 0.00 -0.2350) ( 0.00 -0.2350) ( 0.00 -0.2071) ( 0.00 -0.2071) ( 0.00 -0.2021) ( 0.00 -0.2021) ( 0.00 -0.2015) ( 0.00 -0.2015) ( 0.00 -0.1948) ( 0.00 -0.1948) CYCLE 7 SDIIS (wt 0.991): -0.0076 0.0117 0.0140 0.2436 0.2493 0.4890 A-DIIS (wt 0.009): 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 DIIS coefficients: -0.0075 0.0116 0.0139 0.2415 0.2471 0.4934 SCF Error: norm([F,P])= 0.022870572547, max([F,P])= 0.001867629190 orbitals (Q,E): --------------- A1/2 :285...304 ( 1.00 -0.5019) ( 1.00 -0.5019) ( 1.00 -0.4947) ( 1.00 -0.4947) ( 1.00 -0.4794) ( 1.00 -0.4794) ( 1.00 -0.4740) ( 1.00 -0.4740) ( 1.00 -0.4607) ( 1.00 -0.4607) ( 0.00 -0.2342) ( 0.00 -0.2342) ( 0.00 -0.2067) ( 0.00 -0.2067) ( 0.00 -0.2018) ( 0.00 -0.2018) ( 0.00 -0.2012) ( 0.00 -0.2012) ( 0.00 -0.1945) ( 0.00 -0.1945) CYCLE 8 SDIIS (wt 1.000): 0.0027 -0.0034 0.0032 0.0502 0.0695 0.2444 0.6333 DIIS coefficients: 0.0027 -0.0034 0.0032 0.0502 0.0695 0.2444 0.6333 SCF Error: norm([F,P])= 0.005589500533, max([F,P])= 0.000526050401 orbitals (Q,E): --------------- A1/2 :285...304 ( 1.00 -0.5019) ( 1.00 -0.5019) ( 1.00 -0.4949) ( 1.00 -0.4949) ( 1.00 -0.4794) ( 1.00 -0.4794) ( 1.00 -0.4740) ( 1.00 -0.4740) ( 1.00 -0.4607) ( 1.00 -0.4607) ( 0.00 -0.2342) ( 0.00 -0.2342) ( 0.00 -0.2066) ( 0.00 -0.2066) ( 0.00 -0.2017) ( 0.00 -0.2017) ( 0.00 -0.2011) ( 0.00 -0.2011) ( 0.00 -0.1944) ( 0.00 -0.1944) CYCLE 9 SDIIS (wt 1.000): -0.0005 0.0005 -0.0002 0.0083 0.0157 0.0770 0.2670 0.6322 DIIS coefficients: -0.0005 0.0005 -0.0002 0.0083 0.0157 0.0770 0.2670 0.6322 SCF Error: norm([F,P])= 0.001230813323, max([F,P])= 0.000127066860 orbitals (Q,E): --------------- A1/2 :285...304 ( 1.00 -0.5019) ( 1.00 -0.5019) ( 1.00 -0.4949) ( 1.00 -0.4949) ( 1.00 -0.4794) ( 1.00 -0.4794) ( 1.00 -0.4741) ( 1.00 -0.4741) ( 1.00 -0.4607) ( 1.00 -0.4607) ( 0.00 -0.2342) ( 0.00 -0.2342) ( 0.00 -0.2066) ( 0.00 -0.2066) ( 0.00 -0.2017) ( 0.00 -0.2017) ( 0.00 -0.2012) ( 0.00 -0.2012) ( 0.00 -0.1944) ( 0.00 -0.1944) CYCLE 10 SDIIS (wt 1.000): -0.0004 0.0004 -0.0004 -0.0003 0.0023 0.0213 0.0843 0.3702 0.5226 DIIS coefficients: -0.0004 0.0004 -0.0004 -0.0003 0.0023 0.0213 0.0843 0.3702 0.5226 SCF Error: norm([F,P])= 0.000578262378, max([F,P])= 0.000055217755 orbitals (Q,E): --------------- A1/2 :285...304 ( 1.00 -0.5019) ( 1.00 -0.5019) ( 1.00 -0.4949) ( 1.00 -0.4949) ( 1.00 -0.4794) ( 1.00 -0.4794) ( 1.00 -0.4741) ( 1.00 -0.4741) ( 1.00 -0.4607) ( 1.00 -0.4607) ( 0.00 -0.2342) ( 0.00 -0.2342) ( 0.00 -0.2066) ( 0.00 -0.2066) ( 0.00 -0.2017) ( 0.00 -0.2017) ( 0.00 -0.2012) ( 0.00 -0.2012) ( 0.00 -0.1944) ( 0.00 -0.1944) CYCLE 11 SDIIS (wt 1.000): 0.0001 -0.0001 -0.0001 -0.0013 -0.0008 0.0028 0.0140 0.1296 0.2755 0.5803 DIIS coefficients: 0.0001 -0.0001 -0.0001 -0.0013 -0.0008 0.0028 0.0140 0.1296 0.2755 0.5803 SCF Error: norm([F,P])= 0.000171784003, max([F,P])= 0.000018445238 orbitals (Q,E): --------------- A1/2 :285...304 ( 1.00 -0.5019) ( 1.00 -0.5019) ( 1.00 -0.4949) ( 1.00 -0.4949) ( 1.00 -0.4794) ( 1.00 -0.4794) ( 1.00 -0.4741) ( 1.00 -0.4741) ( 1.00 -0.4607) ( 1.00 -0.4607) ( 0.00 -0.2342) ( 0.00 -0.2342) ( 0.00 -0.2066) ( 0.00 -0.2066) ( 0.00 -0.2017) ( 0.00 -0.2017) ( 0.00 -0.2012) ( 0.00 -0.2012) ( 0.00 -0.1944) ( 0.00 -0.1944) CYCLE 12 SDIIS (wt 1.000): -0.0000 -0.0000 -0.0007 -0.0009 -0.0012 -0.0013 0.0362 0.1032 0.3385 0.5264 DIIS coefficients: -0.0000 -0.0000 -0.0007 -0.0009 -0.0012 -0.0013 0.0362 0.1032 0.3385 0.5264 SCF Error: norm([F,P])= 0.000074043742, max([F,P])= 0.000007581927 orbitals (Q,E): --------------- A1/2 :285...304 ( 1.00 -0.5019) ( 1.00 -0.5019) ( 1.00 -0.4949) ( 1.00 -0.4949) ( 1.00 -0.4794) ( 1.00 -0.4794) ( 1.00 -0.4741) ( 1.00 -0.4741) ( 1.00 -0.4607) ( 1.00 -0.4607) ( 0.00 -0.2342) ( 0.00 -0.2342) ( 0.00 -0.2066) ( 0.00 -0.2066) ( 0.00 -0.2017) ( 0.00 -0.2017) ( 0.00 -0.2012) ( 0.00 -0.2012) ( 0.00 -0.1944) ( 0.00 -0.1944) CYCLE 13 SDIIS (wt 1.000): -0.0000 -0.0002 -0.0005 -0.0012 -0.0030 -0.0008 0.0166 0.1028 0.2899 0.5964 DIIS coefficients: -0.0000 -0.0002 -0.0005 -0.0012 -0.0030 -0.0008 0.0166 0.1028 0.2899 0.5964 SCF Error: norm([F,P])= 0.000025007040, max([F,P])= 0.000002193686 orbitals (Q,E): --------------- A1/2 :285...304 ( 1.00 -0.5019) ( 1.00 -0.5019) ( 1.00 -0.4949) ( 1.00 -0.4949) ( 1.00 -0.4794) ( 1.00 -0.4794) ( 1.00 -0.4741) ( 1.00 -0.4741) ( 1.00 -0.4607) ( 1.00 -0.4607) ( 0.00 -0.2342) ( 0.00 -0.2342) ( 0.00 -0.2066) ( 0.00 -0.2066) ( 0.00 -0.2017) ( 0.00 -0.2017) ( 0.00 -0.2012) ( 0.00 -0.2012) ( 0.00 -0.1944) ( 0.00 -0.1944) CYCLE 14 SDIIS (wt 1.000): -0.0000 -0.0001 -0.0004 -0.0014 -0.0030 0.0010 0.0284 0.1159 0.3106 0.5492 DIIS coefficients: -0.0000 -0.0001 -0.0004 -0.0014 -0.0030 0.0010 0.0284 0.1159 0.3106 0.5492 SCF Error: norm([F,P])= 0.000008035893, max([F,P])= 0.000000660570 orbitals (Q,E): --------------- A1/2 :285...304 ( 1.00 -0.5019) ( 1.00 -0.5019) ( 1.00 -0.4949) ( 1.00 -0.4949) ( 1.00 -0.4794) ( 1.00 -0.4794) ( 1.00 -0.4741) ( 1.00 -0.4741) ( 1.00 -0.4607) ( 1.00 -0.4607) ( 0.00 -0.2342) ( 0.00 -0.2342) ( 0.00 -0.2066) ( 0.00 -0.2066) ( 0.00 -0.2017) ( 0.00 -0.2017) ( 0.00 -0.2012) ( 0.00 -0.2012) ( 0.00 -0.1944) ( 0.00 -0.1944) SCF CONVERGED CYCLE 15 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* Hartree-Fock exchange energy: -551.276834764470 *** Using FIT density in Focky SDIIS (wt 1.000): -0.0000 -0.0000 -0.0003 -0.0010 -0.0021 -0.0042 0.0111 0.0564 0.2864 0.6536 DIIS coefficients: -0.0000 -0.0000 -0.0003 -0.0010 -0.0021 -0.0042 0.0111 0.0564 0.2864 0.6536 SCF Error: norm([F,P])= 0.000003057993, max([F,P])= 0.000000239210 Scaled ZORA Orbital Energies, per Irrep and Spin: ================================================= Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- A1/2 285 1.000 -0.50192242569444E+00 -13.658 2.88E-06 286 1.000 -0.50192242569420E+00 -13.658 2.88E-06 287 1.000 -0.49487554208157E+00 -13.466 2.73E-06 288 1.000 -0.49487554207853E+00 -13.466 2.73E-06 289 1.000 -0.47942532669922E+00 -13.046 4.22E-06 290 1.000 -0.47942532669766E+00 -13.046 4.22E-06 291 1.000 -0.47406968540872E+00 -12.900 4.36E-06 292 1.000 -0.47406968540810E+00 -12.900 4.36E-06 293 1.000 -0.46069859953732E+00 -12.536 4.69E-06 294 1.000 -0.46069859953675E+00 -12.536 4.69E-06 295 0.000 -0.23421562883220E+00 -6.373 296 0.000 -0.23421562883145E+00 -6.373 297 0.000 -0.20663423623794E+00 -5.623 298 0.000 -0.20663423623679E+00 -5.623 299 0.000 -0.20168503924896E+00 -5.488 300 0.000 -0.20168503924852E+00 -5.488 301 0.000 -0.20116110912365E+00 -5.474 302 0.000 -0.20116110912340E+00 -5.474 303 0.000 -0.19443047849104E+00 -5.291 304 0.000 -0.19443047849067E+00 -5.291 HOMO : 294 A1/2 -0.46069859953675E+00 LUMO : 295 A1/2 -0.23421562883220E+00 All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00002004530659 Orthogonalized Fragments: 0.00091035518553 SCF: 0.00137089131397 ========================== Electron Density at Nuclei ========================== The electron density is calculated at points on a small sphere around the center of a nucleus. The printed electron density is the average electron density on these points. The radius of the sphere is the printed approximate finite nuclear radius. Note: ZORA-4 density is used, which includes small component density Atom Nuclear Radius (Angstrom) Electron Density (a.u.) ---- ------------------------- ----------------------- 1) Hg 0.0000706845 1581879.24255 2) O 0.0000345546 312.87473 3) O 0.0000345546 312.89192 4) O 0.0000345546 312.88804 5) O 0.0000345546 312.87982 6) N 0.0000333706 205.15539 7) N 0.0000333706 205.14885 8) N 0.0000333706 205.01889 9) N 0.0000333706 205.01402 10) N 0.0000333706 205.00927 11) N 0.0000333706 205.00672 12) N 0.0000333706 205.14742 13) N 0.0000333706 205.17059 14) H 0.0000181514 0.47198 15) H 0.0000181514 0.47510 16) H 0.0000181514 0.47089 17) H 0.0000181514 0.47415 18) H 0.0000181514 0.47140 19) H 0.0000181514 0.47504 20) H 0.0000181514 0.47231 21) H 0.0000181514 0.47532 22) H 0.0000181514 0.49039 23) H 0.0000181514 0.49578 24) H 0.0000181514 0.49031 25) H 0.0000181514 0.49598 26) H 0.0000181514 0.49051 27) H 0.0000181514 0.49622 28) H 0.0000181514 0.49074 29) H 0.0000181514 0.49645 30) H 0.0000181514 0.49052 31) H 0.0000181514 0.49633 32) H 0.0000181514 0.49029 33) H 0.0000181514 0.49609 34) H 0.0000181514 0.49054 35) H 0.0000181514 0.49616 36) H 0.0000181514 0.48724 37) H 0.0000181514 0.48948 38) H 0.0000181514 0.48785 39) H 0.0000181514 0.48724 40) H 0.0000181514 0.48872 41) H 0.0000181514 0.48836 42) H 0.0000181514 0.48771 43) H 0.0000181514 0.48808 44) H 0.0000181514 0.49039 45) H 0.0000181514 0.49567 46) C 0.0000320678 126.41612 47) C 0.0000320678 126.41750 48) C 0.0000320678 126.41368 49) C 0.0000320678 126.41851 50) C 0.0000320678 126.41702 51) C 0.0000320678 126.41660 52) C 0.0000320678 126.58343 53) C 0.0000320678 126.58100 54) C 0.0000320678 126.42028 55) C 0.0000320678 126.57885 56) C 0.0000320678 126.42002 57) C 0.0000320678 126.41958 58) C 0.0000320678 126.58458 59) C 0.0000320678 126.42658 60) C 0.0000320678 126.42258 61) C 0.0000320678 126.42087 ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 Hg 0.9715 10.4164 24.5178 30.0495 14.0448 2 O -0.6364 3.8277 4.7475 0.0552 0.0060 3 O -0.6296 3.8330 4.7365 0.0542 0.0059 4 O -0.6206 3.8325 4.7257 0.0564 0.0060 5 O -0.6324 3.8321 4.7389 0.0555 0.0059 6 N -0.5376 3.5636 3.8837 0.0848 0.0055 7 N -0.5457 3.5634 3.8907 0.0860 0.0056 8 N 0.0856 3.3256 3.5453 0.0392 0.0042 9 N 0.0964 3.3249 3.5347 0.0397 0.0043 10 N 0.0888 3.3223 3.5453 0.0394 0.0042 11 N 0.0797 3.3242 3.5530 0.0389 0.0042 12 N -0.5291 3.5614 3.8771 0.0851 0.0056 13 N -0.5412 3.5672 3.8831 0.0854 0.0055 14 H -0.0073 0.8865 0.1104 0.0103 0.0000 15 H -0.0562 0.9245 0.1210 0.0106 0.0000 16 H -0.0092 0.8878 0.1110 0.0104 0.0000 17 H -0.0559 0.9248 0.1204 0.0107 0.0000 18 H -0.0123 0.8904 0.1116 0.0104 0.0000 19 H -0.0560 0.9242 0.1211 0.0107 0.0000 20 H -0.0119 0.8899 0.1116 0.0104 0.0000 21 H -0.0580 0.9262 0.1211 0.0107 0.0000 22 H -0.1521 1.0752 0.0716 0.0052 0.0000 23 H -0.1610 1.0731 0.0822 0.0058 0.0000 24 H -0.1498 1.0728 0.0718 0.0052 0.0000 25 H -0.1611 1.0724 0.0829 0.0058 0.0000 26 H -0.1492 1.0726 0.0714 0.0052 0.0000 27 H -0.1693 1.0835 0.0801 0.0056 0.0000 28 H -0.1462 1.0693 0.0716 0.0052 0.0000 29 H -0.1673 1.0813 0.0804 0.0056 0.0000 30 H -0.1472 1.0705 0.0714 0.0052 0.0000 31 H -0.1667 1.0810 0.0801 0.0056 0.0000 32 H -0.1448 1.0681 0.0715 0.0052 0.0000 33 H -0.1648 1.0788 0.0803 0.0056 0.0000 34 H -0.1490 1.0720 0.0718 0.0052 0.0000 35 H -0.1682 1.0808 0.0816 0.0057 0.0000 36 H -0.1289 1.0521 0.0714 0.0053 0.0000 37 H -0.0943 1.0066 0.0819 0.0057 0.0000 38 H -0.1334 1.0569 0.0712 0.0053 0.0000 39 H -0.0833 0.9958 0.0818 0.0057 0.0000 40 H -0.1383 1.0627 0.0703 0.0053 0.0000 41 H -0.0961 1.0093 0.0812 0.0056 0.0000 42 H -0.1288 1.0511 0.0723 0.0054 0.0000 43 H -0.0805 0.9925 0.0822 0.0058 0.0000 44 H -0.1472 1.0703 0.0717 0.0052 0.0000 45 H -0.1637 1.0774 0.0806 0.0057 0.0000 46 C 0.5515 2.9817 2.3876 0.0750 0.0042 47 C 0.5574 2.9809 2.3829 0.0747 0.0042 48 C 0.5512 2.9853 2.3831 0.0762 0.0042 49 C 0.5514 2.9877 2.3816 0.0751 0.0042 50 C 0.5508 2.9896 2.3804 0.0751 0.0041 51 C 0.5451 2.9890 2.3871 0.0746 0.0041 52 C 0.7084 2.9533 2.1587 0.1686 0.0109 53 C 0.6961 2.9576 2.1667 0.1688 0.0109 54 C 0.5519 2.9808 2.3880 0.0751 0.0042 55 C 0.6694 2.9657 2.1859 0.1682 0.0107 56 C 0.4512 2.9913 2.4812 0.0722 0.0042 57 C 0.4481 2.9897 2.4861 0.0720 0.0041 58 C 0.7049 2.9615 2.1561 0.1667 0.0109 59 C 0.4658 2.9823 2.4751 0.0727 0.0042 60 C 0.4545 2.9877 2.4814 0.0723 0.0042 61 C 0.5506 2.9843 2.3868 0.0742 0.0041 Populations of individual BAS functions ---------------------------------------- 1 Hg 0.0149 0.2762 1.7049 -0.0239 1.8506 0.1754 2.0087 1.6707 0.3697 1.3395 0.6257 0.2649 0.2533 -0.1142 0.0115 0.0115 0.0115 0.2534 0.2534 0.2534 1.7276 1.7276 1.7276 1.8570 1.8565 1.8564 -0.0746 -0.0738 -0.0737 1.3541 1.3538 1.3539 0.9331 0.9331 0.9330 1.3936 1.3948 1.3955 0.5553 0.5553 0.5555 0.5256 0.7885 0.7883 0.5256 0.7884 0.5257 0.8104 1.2156 1.2157 0.8104 1.2156 0.8103 0.8080 1.2121 1.2107 0.8078 1.2117 0.8086 0.5463 0.8190 0.8196 0.5461 0.8191 0.5455 0.6109 0.9140 0.8949 0.6063 0.9083 0.6134 0.6320 0.9334 0.9318 0.6235 0.9318 0.6105 0.0871 0.1306 0.1396 0.0914 0.1322 0.0830 0.1702 0.3404 0.3404 0.3404 0.4255 0.3404 0.1702 0.3404 0.3404 0.1702 0.4933 0.9865 0.9865 0.9866 1.2331 0.9865 0.4933 0.9865 0.9865 0.4932 0.1366 0.2732 0.2732 0.2730 0.3414 0.2731 0.1365 0.2731 0.2732 0.1366 0.1469 0.1670 0.1677 0.0027 0.0088 0.0007 0.0047 0.0044 0.0004 0.0016 0.0045 0.0051 0.0115 2 O 0.6394 1.3375 -0.0053 1.0086 0.8476 0.2740 0.2765 0.2620 0.8825 0.8783 0.8384 0.3974 0.4819 0.4565 0.0140 0.0138 0.0150 0.0027 0.0052 0.0044 0.0064 0.0058 0.0058 -0.0028 0.0009 -0.0011 -0.0042 -0.0016 -0.0003 -0.0029 3 O 0.6379 1.3398 -0.0063 1.0104 0.8512 0.2773 0.2559 0.2762 0.8701 0.8407 0.8884 0.5014 0.4042 0.4223 -0.0000 0.0076 0.0109 0.0108 0.0149 0.0100 -0.0058 -0.0035 -0.0032 0.0029 0.0011 0.0039 0.0019 0.0024 0.0033 0.0030 4 O 0.6385 1.3387 -0.0057 1.0091 0.8519 0.2991 0.2556 0.2537 0.9355 0.8397 0.8425 0.5324 0.3953 0.3719 -0.0026 0.0077 0.0079 0.0131 0.0150 0.0153 -0.0070 -0.0053 -0.0061 0.0037 0.0011 0.0041 0.0037 0.0030 0.0035 0.0053 5 O 0.6393 1.3372 -0.0049 1.0078 0.8526 0.2644 0.2584 0.2863 0.8541 0.8515 0.9012 0.4606 0.3709 0.4914 -0.0014 0.0121 0.0064 0.0175 0.0132 0.0077 -0.0062 -0.0050 -0.0031 0.0064 0.0010 0.0008 0.0087 0.0057 -0.0013 -0.0011 6 N 0.5270 1.4684 -0.0404 0.8950 0.7136 0.1866 0.1760 0.1631 0.7794 0.7688 0.7465 0.4269 0.3533 0.2831 0.0063 0.0162 0.0153 0.0089 0.0201 0.0180 -0.0012 -0.0003 -0.0023 0.0007 0.0011 0.0020 -0.0010 0.0008 0.0027 0.0029 7 N 0.5271 1.4683 -0.0403 0.8941 0.7142 0.1558 0.1603 0.2099 0.7383 0.7458 0.8104 0.2302 0.2603 0.5797 0.0222 0.0231 0.0138 0.0176 0.0162 -0.0069 0.0043 0.0028 0.0039 0.0020 0.0009 -0.0047 0.0020 0.0043 -0.0030 -0.0069 8 N 0.5282 1.4686 -0.0532 0.9508 0.4313 0.1779 0.1782 0.1720 0.9310 0.9344 0.9092 0.1106 0.1179 0.0141 0.0041 0.0074 0.0092 0.0024 0.0080 0.0081 0.0010 0.0005 0.0000 -0.0001 0.0008 0.0007 -0.0002 -0.0003 0.0009 0.0009 9 N 0.5283 1.4684 -0.0533 0.9511 0.4304 0.1891 0.1758 0.1635 0.9432 0.9222 0.9200 0.2769 0.0679 -0.1239 -0.0137 0.0046 0.0095 0.0023 0.0130 0.0240 -0.0067 -0.0029 -0.0047 0.0012 0.0006 0.0069 -0.0017 -0.0018 0.0055 0.0078 10 N 0.5283 1.4685 -0.0534 0.9510 0.4279 0.1687 0.1793 0.1807 0.9137 0.9348 0.9319 -0.0328 0.1302 0.1388 0.0173 0.0074 0.0091 0.0009 0.0078 -0.0031 0.0047 0.0031 0.0044 -0.0017 0.0007 -0.0019 -0.0013 0.0004 -0.0006 -0.0036 11 N 0.5283 1.4685 -0.0532 0.9498 0.4308 0.1692 0.1752 0.1844 0.9047 0.9311 0.9399 -0.0307 0.0719 0.2074 0.0122 0.0098 0.0063 0.0076 0.0073 -0.0043 0.0022 0.0008 0.0017 0.0005 0.0009 -0.0022 0.0025 0.0019 -0.0017 -0.0024 12 N 0.5271 1.4683 -0.0404 0.8949 0.7116 0.1992 0.1727 0.1541 0.8062 0.7603 0.7377 0.4861 0.3377 0.2230 -0.0002 0.0151 0.0134 0.0115 0.0233 0.0219 -0.0036 -0.0020 -0.0042 0.0021 0.0010 0.0029 -0.0003 0.0018 0.0039 0.0042 13 N 0.5270 1.4684 -0.0404 0.8962 0.7159 0.1542 0.1977 0.1730 0.7352 0.7920 0.7657 0.2314 0.5014 0.3326 0.0220 0.0188 0.0177 -0.0002 0.0136 0.0135 0.0040 0.0047 0.0024 -0.0016 0.0007 -0.0010 -0.0041 -0.0026 0.0011 0.0019 14 H -0.0177 0.6063 0.2980 0.0338 0.0328 0.0439 -0.0007 0.0009 0.0024 -0.0056 0.0031 0.0103 15 H -0.0282 0.6730 0.2797 0.0365 0.0412 0.0433 -0.0035 0.0015 0.0021 0.0031 0.0017 0.0056 16 H -0.0161 0.6075 0.2963 0.0407 0.0410 0.0294 0.0009 0.0018 0.0015 0.0044 0.0020 -0.0001 17 H -0.0238 0.6688 0.2797 0.0437 0.0457 0.0310 -0.0031 0.0023 0.0016 0.0078 0.0022 -0.0000 18 H -0.0163 0.6103 0.2963 0.0391 0.0329 0.0395 0.0090 0.0028 0.0023 -0.0055 0.0012 0.0006 19 H -0.0260 0.6699 0.2802 0.0333 0.0423 0.0455 -0.0048 0.0018 0.0022 0.0040 0.0017 0.0059 20 H -0.0149 0.6071 0.2977 0.0449 0.0327 0.0340 0.0110 0.0027 0.0031 -0.0019 0.0007 -0.0051 21 H -0.0265 0.6724 0.2802 0.0432 0.0364 0.0416 0.0082 0.0024 0.0022 -0.0020 0.0011 -0.0011 22 H 0.0579 0.7412 0.2761 0.0325 0.0198 0.0193 0.0093 0.0017 0.0014 -0.0038 0.0004 -0.0037 23 H -0.0227 0.8337 0.2621 0.0327 0.0284 0.0211 -0.0001 0.0013 0.0007 0.0067 0.0013 -0.0041 24 H 0.0546 0.7419 0.2763 0.0213 0.0249 0.0255 -0.0038 0.0011 0.0009 0.0040 0.0012 0.0019 25 H -0.0289 0.8400 0.2613 0.0271 0.0224 0.0333 0.0006 0.0010 0.0011 -0.0027 0.0012 0.0045 26 H 0.0524 0.7436 0.2766 0.0281 0.0217 0.0216 0.0073 0.0013 0.0012 -0.0007 0.0007 -0.0046 27 H -0.0463 0.8738 0.2560 0.0205 0.0270 0.0327 -0.0055 0.0006 0.0014 -0.0009 0.0015 0.0085 28 H 0.0485 0.7438 0.2771 0.0171 0.0260 0.0285 -0.0050 0.0006 0.0011 -0.0004 0.0013 0.0076 29 H -0.0468 0.8715 0.2566 0.0235 0.0327 0.0241 0.0013 0.0013 0.0007 0.0061 0.0015 -0.0053 30 H 0.0511 0.7424 0.2770 0.0222 0.0280 0.0212 -0.0000 0.0011 0.0007 0.0043 0.0011 -0.0020 31 H -0.0441 0.8680 0.2571 0.0258 0.0245 0.0298 0.0006 0.0008 0.0012 -0.0029 0.0012 0.0047 32 H 0.0431 0.7484 0.2766 0.0211 0.0260 0.0243 -0.0045 0.0009 0.0008 0.0044 0.0012 0.0024 33 H -0.0513 0.8730 0.2572 0.0350 0.0254 0.0199 0.0121 0.0019 0.0017 -0.0050 0.0002 -0.0053 34 H 0.0513 0.7445 0.2762 0.0285 0.0232 0.0201 0.0065 0.0013 0.0012 0.0007 0.0008 -0.0052 35 H -0.0193 0.8393 0.2608 0.0216 0.0288 0.0313 -0.0055 0.0007 0.0013 -0.0006 0.0015 0.0085 36 H 0.0101 0.7687 0.2733 0.0254 0.0276 0.0184 0.0037 0.0012 0.0007 0.0035 0.0010 -0.0048 37 H -0.1388 0.8826 0.2628 0.0249 0.0269 0.0300 -0.0049 0.0008 0.0014 -0.0012 0.0014 0.0083 38 H 0.0129 0.7710 0.2729 0.0263 0.0209 0.0240 0.0043 0.0013 0.0011 -0.0030 0.0008 0.0009 39 H -0.1393 0.8693 0.2658 0.0319 0.0284 0.0215 0.0022 0.0012 0.0009 0.0044 0.0010 -0.0040 40 H 0.0086 0.7837 0.2704 0.0168 0.0321 0.0214 -0.0047 0.0013 0.0004 0.0086 0.0014 -0.0018 41 H -0.1224 0.8670 0.2647 0.0226 0.0308 0.0278 0.0010 0.0011 0.0009 0.0011 0.0010 0.0006 42 H 0.0021 0.7768 0.2722 0.0215 0.0187 0.0321 -0.0040 0.0002 0.0017 -0.0050 0.0017 0.0108 43 H -0.1462 0.8734 0.2653 0.0253 0.0292 0.0278 -0.0012 0.0014 0.0006 0.0079 0.0014 -0.0042 44 H 0.0487 0.7450 0.2766 0.0225 0.0182 0.0309 -0.0035 0.0002 0.0015 -0.0043 0.0015 0.0099 45 H -0.0182 0.8331 0.2625 0.0360 0.0220 0.0226 0.0119 0.0017 0.0019 -0.0040 0.0002 -0.0061 46 C 0.4805 1.5293 0.1705 0.8648 -0.0635 -0.1058 -0.1908 -0.2091 0.8330 0.8162 0.7368 0.1872 0.1713 0.1487 0.0046 0.0123 0.0147 0.0062 0.0193 0.0178 -0.0013 -0.0006 -0.0021 0.0008 0.0007 0.0015 -0.0015 0.0006 0.0033 0.0030 47 C 0.4805 1.5293 0.1695 0.8652 -0.0636 -0.1887 -0.2101 -0.1123 0.7963 0.7930 0.7975 0.1656 0.1625 0.1792 0.0118 0.0187 0.0177 0.0069 0.0159 0.0037 0.0005 0.0023 0.0020 0.0007 0.0009 -0.0002 -0.0018 0.0012 0.0008 -0.0023 48 C 0.4804 1.5294 0.1760 0.8628 -0.0634 -0.1947 -0.1598 -0.1594 0.7795 0.7755 0.8346 0.1623 0.1658 0.1792 0.0133 0.0188 0.0076 0.0096 0.0167 0.0102 0.0001 0.0014 -0.0008 0.0023 0.0007 -0.0011 -0.0010 0.0016 0.0010 0.0001 49 C 0.4805 1.5293 0.1777 0.8635 -0.0633 -0.1930 -0.1319 -0.1881 0.7218 0.8226 0.8438 0.1490 0.1809 0.1765 0.0132 0.0184 0.0144 0.0056 0.0150 0.0084 0.0025 0.0016 0.0007 0.0000 0.0005 -0.0013 -0.0016 0.0007 0.0013 -0.0002 50 C 0.4804 1.5294 0.1797 0.8633 -0.0633 -0.2164 -0.1624 -0.1369 0.8456 0.7770 0.7676 0.1730 0.1648 0.1683 0.0078 0.0181 0.0151 0.0088 0.0187 0.0065 0.0001 0.0004 0.0008 0.0004 0.0009 0.0005 -0.0008 0.0019 0.0015 -0.0015 51 C 0.4804 1.5294 0.1801 0.8623 -0.0632 -0.1316 -0.1755 -0.1954 0.8156 0.8273 0.7406 0.1810 0.1734 0.1517 0.0100 0.0082 0.0096 0.0099 0.0227 0.0142 -0.0001 -0.0008 -0.0013 0.0003 0.0004 0.0009 0.0009 0.0005 0.0012 0.0021 52 C 0.4800 1.5290 0.1539 0.8512 -0.0607 -0.2573 -0.1040 -0.0817 0.7978 0.6442 0.6621 0.1740 0.1618 0.1617 0.0222 0.0368 0.0432 0.0282 0.0191 0.0191 0.0016 0.0013 0.0015 0.0009 0.0021 0.0004 -0.0001 0.0024 0.0018 -0.0010 53 C 0.4798 1.5292 0.1603 0.8488 -0.0605 -0.1158 -0.2002 -0.1145 0.7333 0.7083 0.6576 0.1920 0.1597 0.1464 0.0429 0.0339 0.0239 0.0261 0.0249 0.0170 0.0044 0.0027 0.0034 0.0001 0.0020 -0.0012 -0.0000 0.0017 0.0003 -0.0025 54 C 0.4805 1.5294 0.1691 0.8655 -0.0636 -0.1779 -0.1518 -0.1728 0.7626 0.7832 0.8372 0.1607 0.1690 0.1778 0.0128 0.0203 0.0081 0.0083 0.0154 0.0102 0.0007 0.0015 -0.0008 0.0019 0.0006 -0.0014 -0.0013 0.0015 0.0012 0.0002 55 C 0.4799 1.5291 0.1694 0.8476 -0.0602 -0.1710 -0.1215 -0.1194 0.7050 0.6548 0.7412 0.1536 0.1585 0.1847 0.0195 0.0275 0.0291 0.0271 0.0267 0.0383 -0.0012 0.0007 -0.0005 0.0018 0.0020 0.0022 -0.0004 0.0007 0.0029 0.0027 56 C 0.4806 1.5293 0.1816 0.8635 -0.0637 -0.1687 -0.1435 -0.1164 0.8429 0.7885 0.7690 0.1718 0.1685 0.1691 0.0097 0.0197 0.0091 0.0073 0.0161 0.0103 0.0014 0.0014 -0.0009 0.0005 0.0007 -0.0010 -0.0016 0.0018 0.0016 0.0002 57 C 0.4807 1.5292 0.1795 0.8642 -0.0637 -0.1100 -0.1338 -0.1764 0.8198 0.8266 0.7508 0.1807 0.1731 0.1553 0.0043 0.0148 0.0188 0.0041 0.0179 0.0122 -0.0020 0.0006 -0.0001 0.0013 0.0007 0.0018 -0.0012 0.0002 0.0017 0.0011 58 C 0.4799 1.5292 0.1610 0.8521 -0.0607 -0.0884 -0.0798 -0.2787 0.6774 0.6857 0.7448 0.1323 0.1780 0.1849 -0.0063 0.0256 0.0340 0.0289 0.0429 0.0415 -0.0053 -0.0021 -0.0033 0.0036 0.0012 0.0047 0.0022 0.0012 0.0040 0.0048 59 C 0.4807 1.5291 0.1699 0.8665 -0.0640 -0.1606 -0.1264 -0.1503 0.7280 0.8338 0.8406 0.1530 0.1842 0.1729 0.0142 0.0159 0.0166 0.0059 0.0103 0.0098 0.0030 0.0018 0.0010 -0.0013 0.0004 -0.0003 -0.0018 -0.0014 0.0011 0.0018 60 C 0.4807 1.5291 0.1771 0.8646 -0.0638 -0.1571 -0.1244 -0.1497 0.7796 0.7755 0.8471 0.1606 0.1684 0.1814 0.0133 0.0167 0.0162 0.0083 0.0111 0.0068 0.0012 0.0029 0.0019 0.0009 0.0007 -0.0008 -0.0002 -0.0002 -0.0017 -0.0006 61 C 0.4804 1.5295 0.1731 0.8649 -0.0635 -0.1166 -0.2052 -0.1793 0.8256 0.7504 0.8057 0.1846 0.1513 0.1702 0.0093 0.0115 0.0060 0.0191 0.0170 0.0112 -0.0002 -0.0015 -0.0011 0.0016 0.0006 -0.0004 0.0029 0.0030 0.0001 -0.0009 Gross Charges per Atom (Z minus electrons) ========================================== 0.9715 -0.6364 -0.6296 -0.6206 -0.6324 -0.5376 -0.5457 0.0856 0.0964 0.0888 0.0797 -0.5291 -0.5412 -0.0073 -0.0562 -0.0092 -0.0559 -0.0123 -0.0560 -0.0119 -0.0580 -0.1521 -0.1610 -0.1498 -0.1611 -0.1492 -0.1693 -0.1462 -0.1673 -0.1472 -0.1667 -0.1448 -0.1648 -0.1490 -0.1682 -0.1289 -0.0943 -0.1334 -0.0833 -0.1383 -0.0961 -0.1288 -0.0805 -0.1472 -0.1637 0.5515 0.5574 0.5512 0.5514 0.5508 0.5451 0.7084 0.6961 0.5519 0.6694 0.4512 0.4481 0.7049 0.4658 0.4545 0.5506 Net Total: 2.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 78.7592 2 : 0.0415 8.2789 3 : 0.0376 0.0003 8.2622 4 : 0.0636 -0.0135 -0.0093 8.2466 5 : 0.0633 -0.0114 -0.0103 -0.0000 8.2758 6 : 0.1189 0.0000 -0.0081 0.0007 -0.0329 7.1854 7 : 0.1342 -0.0107 0.0001 -0.0304 0.0007 -0.0017 7.1936 8 : -0.0018 0.0000 -0.0772 -0.0003 -0.0000 -0.0001 -0.0000 5.7704 9 : -0.0018 0.0000 -0.0006 -0.0000 -0.0774 0.0031 0.0000 0.0000 5.7401 10 : -0.0016 -0.0010 0.0000 -0.0732 -0.0000 0.0000 0.0033 -0.0000 -0.0000 5.7526 11 : -0.0011 -0.0762 -0.0000 0.0000 -0.0007 -0.0000 -0.0001 -0.0000 0.0000 0.0000 5.7686 12 : 0.1136 -0.0243 0.0004 -0.0003 -0.0127 -0.0291 -0.0305 0.0000 -0.0001 -0.0000 0.0037 7.1698 13 : 0.1184 0.0006 -0.0252 -0.0093 -0.0006 -0.0315 -0.0303 0.0032 -0.0000 -0.0001 0.0000 -0.0002 7.1829 14 : -0.0009 0.0000 -0.0060 0.0000 0.0000 -0.0000 -0.0000 0.4766 -0.0000 -0.0000 -0.0000 -0.0000 -0.0009 0.6584 15 : -0.0006 0.0000 0.0066 0.0001 0.0000 0.0000 -0.0000 0.4610 -0.0000 -0.0000 0.0000 0.0000 -0.0009 -0.0300 0.7214 16 : -0.0014 0.0001 0.0001 0.0000 -0.0072 -0.0009 -0.0000 -0.0000 0.4780 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.6605 17 : -0.0007 0.0000 0.0002 0.0000 0.0069 -0.0009 0.0000 -0.0000 0.4613 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0298 0.7226 18 : -0.0014 0.0001 0.0000 -0.0063 0.0000 -0.0000 -0.0010 0.0000 0.0000 0.4788 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.6604 19 : -0.0008 0.0003 0.0000 0.0065 0.0000 0.0000 -0.0009 -0.0000 -0.0000 0.4602 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0293 0.7218 20 : -0.0009 -0.0057 0.0000 0.0001 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.4780 -0.0010 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6602 21 : -0.0006 0.0071 0.0000 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.4601 -0.0010 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0297 0.7230 22 : 0.0008 0.0019 0.0000 -0.0002 -0.0000 -0.0005 0.0058 0.0000 0.0000 -0.0000 -0.0002 -0.0664 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0001 -0.0001 0.8869 23 : -0.0056 0.0023 -0.0000 0.0000 -0.0003 0.0004 -0.0096 -0.0000 -0.0000 0.0003 -0.0017 -0.0526 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0002 0.0001 -0.0003 -0.0003 -0.0069 0.8827 24 : 0.0005 0.0000 0.0015 -0.0000 -0.0002 0.0059 -0.0006 -0.0005 -0.0000 0.0000 -0.0000 0.0000 -0.0657 -0.0001 -0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8823 25 : -0.0056 -0.0000 0.0022 -0.0003 -0.0001 -0.0103 0.0004 -0.0015 0.0002 -0.0000 -0.0000 0.0001 -0.0533 -0.0002 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0067 0.8897 26 : -0.0005 -0.0003 0.0001 0.0000 -0.0003 0.0056 -0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0650 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0099 -0.0001 0.0000 0.0001 0.8771 27 : -0.0071 0.0012 0.0001 -0.0001 -0.0011 -0.0087 -0.0013 -0.0000 0.0000 -0.0000 0.0001 -0.0574 0.0013 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0086 0.0026 0.0006 -0.0004 -0.0019 0.8940 28 : -0.0009 -0.0002 0.0000 -0.0002 0.0001 -0.0002 -0.0634 0.0000 0.0000 0.0000 -0.0000 0.0056 -0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0133 -0.0183 -0.0000 0.0000 -0.0002 -0.0001 0.8702 29 : -0.0074 -0.0015 -0.0001 0.0010 0.0001 0.0012 -0.0578 -0.0000 -0.0000 0.0001 -0.0000 -0.0079 -0.0014 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0221 0.0067 -0.0001 -0.0003 -0.0005 0.0160 -0.0015 0.8934 30 : -0.0009 0.0000 -0.0002 0.0001 -0.0002 -0.0646 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0057 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0131 -0.0197 -0.0002 -0.0004 -0.0000 0.0000 0.8746 31 : -0.0076 -0.0001 -0.0012 0.0001 0.0010 -0.0569 0.0012 0.0000 0.0000 -0.0000 -0.0000 -0.0016 -0.0077 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0002 -0.0208 0.0066 -0.0002 0.0170 0.0001 -0.0029 -0.0031 0.8919 32 : -0.0008 0.0001 -0.0003 -0.0002 0.0001 -0.0003 0.0051 -0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0646 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 0.0092 0.0000 -0.0000 0.0000 -0.0003 0.0002 -0.0002 -0.0003 0.8684 33 : -0.0071 0.0001 0.0010 -0.0009 -0.0001 -0.0014 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0012 -0.0554 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0007 -0.0004 -0.0089 0.0028 0.0000 -0.0028 -0.0006 0.0167 -0.0001 0.0162 -0.0011 0.8850 34 : 0.0006 -0.0002 -0.0000 0.0000 0.0010 -0.0645 -0.0000 0.0000 -0.0003 -0.0000 -0.0000 0.0058 -0.0005 0.0000 0.0000 -0.0001 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0006 0.0000 -0.0007 -0.0007 -0.0126 -0.0196 0.0000 0.0005 0.0096 -0.0102 -0.0000 -0.0000 0.8796 35 : -0.0059 0.0001 -0.0002 -0.0000 0.0016 -0.0538 0.0001 -0.0000 -0.0011 -0.0000 0.0002 -0.0116 0.0004 -0.0000 0.0000 -0.0003 -0.0003 0.0000 0.0000 -0.0002 0.0000 -0.0007 -0.0005 0.0000 -0.0005 -0.0187 0.0068 0.0001 -0.0004 -0.0001 0.0029 0.0000 -0.0002 -0.0055 0.8926 36 : -0.0009 0.0033 0.0000 0.0001 0.0009 -0.0003 -0.0005 0.0000 -0.0001 -0.0000 -0.0046 -0.0644 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0003 -0.0047 0.0098 -0.0123 0.0000 0.0000 0.0109 -0.0005 -0.0005 -0.0009 -0.0000 0.0000 0.0000 0.0001 -0.0004 -0.0005 0.8888 37 : -0.0028 -0.0007 0.0002 0.0000 -0.0085 0.0006 0.0001 0.0000 0.0001 0.0000 -0.0091 -0.0468 -0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0001 -0.0060 -0.0009 0.0027 -0.0000 -0.0000 -0.0078 0.0015 0.0000 0.0002 0.0001 -0.0003 0.0000 0.0000 -0.0001 0.0177 -0.0253 0.8207 38 : -0.0011 0.0000 0.0013 0.0001 0.0034 -0.0633 -0.0000 -0.0001 -0.0058 0.0000 -0.0000 -0.0004 -0.0004 -0.0000 -0.0000 -0.0005 -0.0048 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0004 -0.0004 -0.0004 -0.0008 -0.0000 0.0001 0.0102 -0.0006 -0.0000 0.0001 0.0090 -0.0131 -0.0001 0.0008 0.8903 39 : -0.0038 0.0000 -0.0103 0.0003 -0.0003 -0.0462 -0.0000 -0.0003 -0.0091 0.0000 0.0000 -0.0001 0.0005 0.0005 0.0000 -0.0005 -0.0053 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0002 0.0154 0.0000 0.0003 0.0000 0.0000 -0.0071 0.0016 0.0001 -0.0003 -0.0012 0.0029 -0.0000 -0.0006 -0.0198 0.8038 40 : -0.0006 0.0001 0.0052 0.0003 0.0001 -0.0004 -0.0002 -0.0067 -0.0000 -0.0001 -0.0000 -0.0000 -0.0660 -0.0003 -0.0059 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0100 -0.0118 -0.0000 0.0001 0.0000 0.0000 -0.0005 -0.0008 0.0118 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0001 0.0007 0.9035 41 : -0.0050 0.0002 -0.0021 -0.0068 -0.0000 0.0002 0.0007 -0.0118 0.0000 0.0000 0.0000 0.0000 -0.0478 -0.0010 -0.0042 0.0000 0.0000 0.0003 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0012 0.0027 0.0000 -0.0000 0.0001 -0.0002 0.0000 0.0003 -0.0081 0.0012 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0006 -0.0227 0.8196 42 : -0.0014 0.0015 0.0001 0.0025 0.0001 -0.0000 -0.0622 0.0000 0.0000 -0.0056 -0.0001 -0.0004 -0.0004 0.0000 0.0000 -0.0000 0.0000 -0.0001 -0.0046 -0.0000 -0.0000 -0.0004 -0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0094 -0.0007 0.0000 0.0001 -0.0005 -0.0008 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0010 0.8842 43 : -0.0030 -0.0133 -0.0000 0.0001 0.0003 -0.0001 -0.0465 0.0000 0.0000 -0.0100 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0069 0.0002 0.0000 -0.0003 0.0168 -0.0000 0.0000 0.0001 -0.0003 -0.0078 0.0020 0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0006 -0.0005 0.0000 0.0000 -0.0000 -0.0006 -0.0225 0.8074 44 : 0.0006 -0.0000 -0.0002 0.0008 0.0000 -0.0000 -0.0631 -0.0000 0.0000 -0.0002 0.0000 -0.0004 0.0052 -0.0000 0.0000 -0.0000 0.0000 -0.0001 -0.0001 0.0000 0.0000 -0.0007 -0.0006 -0.0007 0.0000 -0.0000 -0.0001 0.0094 -0.0089 0.0000 0.0005 -0.0128 -0.0185 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0007 0.0000 0.0086 -0.0008 0.8729 45 : -0.0058 -0.0002 -0.0000 0.0026 -0.0000 0.0001 -0.0520 0.0004 -0.0000 -0.0012 -0.0000 0.0004 -0.0103 -0.0001 0.0000 0.0000 0.0000 -0.0003 -0.0002 -0.0000 0.0000 0.0000 -0.0005 -0.0005 -0.0005 0.0000 -0.0002 -0.0001 0.0027 0.0001 -0.0005 -0.0167 0.0066 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0004 0.0159 -0.0135 0.0027 -0.0040 0.8816 46 : -0.0253 0.0031 0.0000 -0.0008 0.0007 0.0003 -0.0513 0.0000 -0.0000 -0.0002 -0.0021 0.2854 0.0007 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0003 0.0001 0.4172 0.4015 0.0001 0.0000 -0.0072 0.0013 -0.0453 -0.0431 0.0000 -0.0007 0.0003 -0.0031 -0.0013 -0.0013 -0.0059 -0.0009 0.0000 -0.0001 0.0000 -0.0000 -0.0017 -0.0057 -0.0015 -0.0021 4.2283 47 : -0.0240 0.0000 0.0028 0.0005 -0.0009 -0.0536 0.0001 -0.0028 -0.0002 0.0000 -0.0000 0.0009 0.2829 -0.0003 -0.0003 0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.4183 0.3995 0.0003 -0.0033 0.0000 -0.0007 -0.0454 -0.0437 -0.0077 0.0017 -0.0014 -0.0022 0.0000 -0.0000 -0.0019 -0.0044 -0.0062 -0.0016 0.0000 -0.0001 -0.0012 -0.0011 0.0001 4.2323 48 : -0.0235 0.0037 0.0004 0.0003 -0.0019 -0.0510 0.0025 0.0000 0.0001 0.0000 -0.0002 0.2800 0.0001 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0003 -0.0006 -0.0044 -0.0023 0.0002 0.0003 0.4198 0.3933 -0.0001 -0.0010 -0.0019 -0.0036 0.0000 -0.0009 -0.0447 -0.0412 -0.0066 0.0004 -0.0020 -0.0016 0.0000 -0.0000 0.0001 -0.0001 0.0001 0.0000 -0.0347 0.0006 4.2312 49 : -0.0265 -0.0030 0.0002 0.0029 0.0008 0.0000 0.2714 0.0000 0.0000 -0.0004 -0.0001 -0.0522 0.0028 0.0000 0.0000 0.0000 -0.0000 -0.0003 -0.0005 -0.0000 0.0001 -0.0438 -0.0419 0.0002 0.0000 -0.0020 -0.0032 0.4220 0.3936 0.0000 -0.0007 -0.0001 -0.0014 0.0003 0.0004 -0.0020 -0.0020 0.0000 0.0000 0.0000 -0.0001 -0.0069 0.0004 -0.0043 -0.0017 0.3867 0.0002 -0.0040 4.2410 50 : -0.0241 0.0001 -0.0026 0.0006 0.0031 0.2800 0.0003 -0.0001 -0.0004 0.0000 0.0000 0.0023 -0.0508 -0.0000 0.0001 -0.0002 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0439 -0.0420 -0.0001 -0.0018 0.0000 -0.0008 0.4204 0.3947 -0.0019 -0.0032 -0.0041 -0.0021 0.0000 -0.0001 -0.0062 -0.0003 -0.0023 -0.0020 0.0000 0.0000 0.0003 0.0004 0.0002 0.3853 -0.0048 0.0008 4.2306 51 : -0.0260 0.0005 0.0034 -0.0009 0.0004 0.0024 -0.0523 -0.0006 0.0000 0.0000 0.0000 -0.0001 0.2761 -0.0003 -0.0006 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 0.0003 0.0003 -0.0042 -0.0020 0.0000 -0.0008 -0.0018 -0.0039 -0.0001 -0.0012 0.4205 0.3942 0.0001 0.0000 0.0000 -0.0000 0.0001 -0.0002 -0.0071 -0.0002 -0.0016 -0.0016 -0.0436 -0.0413 0.0009 -0.0342 0.0009 -0.0049 -0.0039 4.2429 52 : -0.0156 0.0018 -0.0001 0.4808 0.0009 0.0002 -0.0443 0.0002 0.0000 0.3852 -0.0000 0.0003 0.0008 0.0000 0.0001 0.0000 0.0000 -0.0827 -0.0896 0.0000 0.0000 0.0001 -0.0020 0.0000 -0.0000 0.0000 0.0001 -0.0015 -0.0017 0.0000 -0.0000 0.0001 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0003 -0.0492 -0.0316 -0.0014 0.0054 0.0008 0.0001 0.0000 -0.0008 0.0001 -0.0003 4.2978 53 : -0.0113 0.4964 0.0003 0.0003 0.0005 -0.0001 0.0011 0.0000 -0.0000 -0.0000 0.3817 -0.0437 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 -0.0825 -0.0896 -0.0015 0.0060 0.0000 0.0000 -0.0014 -0.0017 0.0001 0.0007 -0.0000 0.0001 0.0000 -0.0000 0.0001 -0.0021 -0.0487 -0.0302 0.0001 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0000 -0.0000 -0.0022 0.0001 -0.0015 0.0000 0.0000 0.0001 0.0001 4.2925 54 : -0.0239 -0.0013 0.0005 0.0001 0.0044 0.2764 0.0008 -0.0000 -0.0025 -0.0000 -0.0002 -0.0521 0.0003 -0.0000 0.0000 -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0002 -0.0015 -0.0022 -0.0012 -0.0011 -0.0472 -0.0431 0.0003 -0.0030 -0.0069 0.0025 0.0000 -0.0007 0.4195 0.3997 -0.0020 -0.0060 -0.0056 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0005 0.0003 0.3865 0.0008 -0.0349 0.0001 0.0001 0.0008 4.2365 55 : -0.0099 0.0002 0.5037 0.0002 0.0002 0.0005 -0.0001 0.3796 0.0001 0.0000 0.0000 -0.0000 -0.0396 -0.0833 -0.0873 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.0088 0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0005 -0.0013 -0.0017 0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0002 -0.0490 -0.0298 0.0001 0.0000 0.0001 -0.0024 0.0001 -0.0033 0.0001 0.0000 0.0001 -0.0006 0.0002 0.0001 0.0000 4.3079 56 : -0.0181 -0.0523 0.0003 0.0009 0.0042 0.0025 0.0001 0.0000 -0.0004 0.0000 -0.0755 0.2787 0.0002 -0.0000 0.0000 -0.0001 -0.0001 0.0000 0.0000 -0.0054 -0.0004 -0.0071 -0.0010 0.0000 0.0000 -0.0062 -0.0014 -0.0015 0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0002 -0.0006 0.3959 0.3979 0.0001 -0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0001 -0.0001 -0.0398 0.0000 -0.0417 0.0017 0.0004 0.0000 0.0003 0.4380 -0.0037 0.0001 4.2820 57 : -0.0228 0.0005 0.0039 0.0007 -0.0503 0.2784 0.0002 -0.0001 -0.0661 0.0000 0.0000 0.0002 0.0020 -0.0001 -0.0001 -0.0044 -0.0023 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.0003 0.0001 -0.0014 0.0001 0.0000 -0.0001 -0.0059 -0.0011 -0.0001 0.0000 -0.0070 -0.0008 -0.0000 -0.0007 0.3960 0.4023 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0029 0.0019 0.0000 -0.0386 0.0004 0.0001 0.0004 -0.0406 0.0009 0.0001 4.2755 58 : -0.0146 -0.0001 0.0015 0.0009 0.4770 -0.0451 0.0002 -0.0000 0.3863 0.0000 0.0000 0.0004 0.0003 0.0000 0.0000 -0.0841 -0.0908 0.0000 0.0000 0.0001 0.0002 0.0000 -0.0000 0.0001 -0.0021 0.0000 0.0006 0.0000 -0.0000 -0.0015 -0.0016 -0.0000 0.0001 -0.0013 0.0063 0.0000 -0.0001 -0.0503 -0.0324 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0001 0.0006 -0.0002 0.0001 -0.0008 0.0000 0.0002 0.0003 -0.0021 0.0001 0.0013 0.4342 4.3107 59 : -0.0179 0.0003 -0.0522 0.0026 0.0011 0.0003 0.0025 -0.0731 0.0000 -0.0003 0.0000 0.0001 0.2734 -0.0047 -0.0027 0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0064 -0.0055 0.0000 -0.0001 -0.0000 0.0001 -0.0015 -0.0000 -0.0066 -0.0012 -0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0001 0.3913 0.4043 0.0001 0.0000 -0.0002 -0.0002 0.0000 -0.0418 0.0000 0.0004 0.0013 -0.0420 0.0009 0.0001 0.0000 0.4354 0.0000 -0.0001 0.0003 4.2796 60 : -0.0253 0.0054 0.0005 -0.0456 0.0008 0.0003 0.2678 0.0000 0.0000 -0.0736 -0.0000 0.0022 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0055 -0.0005 -0.0001 -0.0001 0.0000 -0.0006 -0.0001 -0.0001 -0.0000 -0.0000 -0.0063 -0.0012 0.0000 -0.0001 -0.0015 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0005 0.3987 0.4018 -0.0076 0.0000 -0.0040 0.0001 0.0005 -0.0409 -0.0000 0.0019 0.4366 0.0003 0.0000 0.0003 -0.0002 0.0000 0.0001 0.0003 4.2799 61 : -0.0279 0.0007 -0.0012 0.0029 0.0002 0.0010 0.2731 -0.0001 0.0000 -0.0020 0.0000 0.0004 -0.0534 0.0000 0.0002 0.0000 0.0000 -0.0003 0.0002 -0.0000 0.0000 -0.0013 -0.0011 -0.0012 -0.0023 0.0000 -0.0006 -0.0071 0.0019 0.0003 -0.0029 -0.0456 -0.0441 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0030 -0.0045 -0.0048 -0.0005 0.4201 0.4006 0.0004 0.0006 0.0001 -0.0347 0.0007 0.3852 -0.0019 0.0000 0.0001 0.0009 -0.0000 0.0000 0.0000 -0.0035 -0.0386 4.2422 ================================================= H I R S H F E L D C H A R G E A N A L Y S I S ================================================= For each fragment: the (numerical) integral of rho(scf) * rho(fragment)/rho(sum-of-fragments) (nuclear charges are included, electrons are counted negative) The fragments and their ordering are defined in the early G E O M E T R Y output section. If you use single-atom fragments, this usually implies that all atoms of the same chemical type are grouped together. This may not be the order in which you listed them in the input file! 1 Hg 0.5965 2 O -0.2480 3 O -0.2517 4 O -0.2355 5 O -0.2346 6 N -0.0679 7 N -0.0628 8 N -0.1370 9 N -0.1298 10 N -0.1340 11 N -0.1405 12 N -0.0712 13 N -0.0673 14 H 0.1725 15 H 0.1655 16 H 0.1761 17 H 0.1698 18 H 0.1748 19 H 0.1676 20 H 0.1713 21 H 0.1653 22 H 0.0666 23 H 0.0524 24 H 0.0671 25 H 0.0515 26 H 0.0664 27 H 0.0517 28 H 0.0681 29 H 0.0520 30 H 0.0681 31 H 0.0529 32 H 0.0678 33 H 0.0528 34 H 0.0670 35 H 0.0526 36 H 0.0641 37 H 0.0595 38 H 0.0651 39 H 0.0616 40 H 0.0625 41 H 0.0631 42 H 0.0658 43 H 0.0624 44 H 0.0681 45 H 0.0552 46 C -0.0295 47 C -0.0293 48 C -0.0287 49 C -0.0271 50 C -0.0267 51 C -0.0274 52 C 0.1839 53 C 0.1810 54 C -0.0290 55 C 0.1801 56 C -0.0383 57 C -0.0363 58 C 0.1864 59 C -0.0372 60 C -0.0380 61 C -0.0272 Sum of these charges (accuracy NumInt/Tails) = 2.00002543 ============================= V O R O N O I C H A R G E S ============================= For each atom: the (numerical) integral of the total electronic charge density in its Voronoi cell, i.e. the region of space that is closer to that atom than to any other atom. (cf. Wigner-Seitz cells in crystals) Within the Voronoi cell the subintegrals over the atomic sphere and the remaining part are evaluated separately to give the numbers of electrons (negative charge) in these regions. The net total charge in the cell (including the nuclear charge) is also given. Values are provided for a) the Initial (sum-of-fragments) density b) the Orthogonalized-Fragments density c) the SCF density d) the Voronoi Deformation Density (VDD): the difference SCF-Initial for the complete atomic cell Atom Initial OrthFrag SCF Sphere RestCell NetTotal Sphere RestCell NetTotal Sphere RestCell NetTotal VDD ----- ------------------------ ------------------------ ------------------------ ----- 1 Hg -71.644 -7.323 1.032 -71.790 -7.374 0.836 -71.704 -6.742 1.554 0.522 2 O -3.191 -5.081 -0.272 -3.417 -4.796 -0.213 -3.228 -5.305 -0.533 -0.261 3 O -3.190 -5.072 -0.262 -3.410 -4.800 -0.211 -3.226 -5.303 -0.528 -0.266 4 O -3.191 -5.114 -0.304 -3.417 -4.835 -0.252 -3.227 -5.322 -0.549 -0.244 5 O -3.190 -5.132 -0.322 -3.416 -4.841 -0.256 -3.226 -5.338 -0.564 -0.242 6 N -2.314 -4.873 -0.187 -2.477 -4.649 -0.126 -2.336 -4.951 -0.287 -0.100 7 N -2.315 -4.879 -0.194 -2.478 -4.654 -0.133 -2.337 -4.955 -0.291 -0.098 8 N -2.318 -3.595 1.087 -2.482 -3.710 0.808 -2.351 -3.737 0.912 -0.175 9 N -2.319 -3.599 1.082 -2.484 -3.714 0.802 -2.351 -3.737 0.912 -0.171 10 N -2.318 -3.599 1.082 -2.483 -3.716 0.801 -2.351 -3.741 0.908 -0.174 11 N -2.318 -3.586 1.096 -2.482 -3.705 0.813 -2.351 -3.733 0.916 -0.180 12 N -2.315 -4.861 -0.176 -2.478 -4.641 -0.120 -2.337 -4.943 -0.280 -0.104 13 N -2.314 -4.888 -0.202 -2.477 -4.659 -0.136 -2.336 -4.965 -0.301 -0.099 14 H -0.092 -1.491 -0.583 -0.101 -1.343 -0.444 -0.127 -1.255 -0.381 0.202 15 H -0.093 -1.483 -0.576 -0.104 -1.328 -0.431 -0.128 -1.260 -0.388 0.187 16 H -0.092 -1.492 -0.585 -0.101 -1.343 -0.444 -0.127 -1.249 -0.375 0.209 17 H -0.093 -1.482 -0.575 -0.103 -1.327 -0.430 -0.128 -1.253 -0.381 0.194 18 H -0.093 -1.482 -0.574 -0.101 -1.335 -0.436 -0.127 -1.241 -0.368 0.207 19 H -0.093 -1.482 -0.574 -0.104 -1.326 -0.429 -0.128 -1.256 -0.384 0.190 20 H -0.093 -1.494 -0.587 -0.101 -1.345 -0.446 -0.128 -1.256 -0.383 0.203 21 H -0.093 -1.488 -0.581 -0.103 -1.331 -0.434 -0.128 -1.265 -0.394 0.187 22 H -0.087 -1.456 -0.543 -0.113 -1.278 -0.390 -0.131 -1.331 -0.462 0.081 23 H -0.088 -1.486 -0.574 -0.121 -1.281 -0.402 -0.133 -1.358 -0.492 0.082 24 H -0.087 -1.454 -0.541 -0.113 -1.276 -0.389 -0.131 -1.327 -0.459 0.083 25 H -0.088 -1.501 -0.588 -0.121 -1.288 -0.410 -0.133 -1.369 -0.503 0.085 26 H -0.087 -1.451 -0.538 -0.113 -1.275 -0.387 -0.131 -1.326 -0.458 0.080 27 H -0.087 -1.461 -0.548 -0.122 -1.264 -0.386 -0.134 -1.347 -0.480 0.068 28 H -0.087 -1.442 -0.529 -0.113 -1.266 -0.379 -0.131 -1.314 -0.445 0.083 29 H -0.087 -1.455 -0.543 -0.122 -1.260 -0.382 -0.134 -1.343 -0.477 0.066 30 H -0.087 -1.438 -0.525 -0.112 -1.266 -0.379 -0.131 -1.313 -0.444 0.080 31 H -0.087 -1.462 -0.550 -0.122 -1.264 -0.386 -0.133 -1.347 -0.480 0.070 32 H -0.087 -1.441 -0.528 -0.113 -1.268 -0.381 -0.131 -1.316 -0.448 0.080 33 H -0.087 -1.464 -0.551 -0.122 -1.266 -0.388 -0.133 -1.347 -0.481 0.071 34 H -0.087 -1.443 -0.530 -0.113 -1.268 -0.381 -0.131 -1.318 -0.449 0.081 35 H -0.088 -1.486 -0.573 -0.121 -1.281 -0.402 -0.133 -1.358 -0.491 0.082 36 H -0.087 -1.444 -0.531 -0.113 -1.270 -0.383 -0.131 -1.325 -0.456 0.075 37 H -0.088 -1.470 -0.557 -0.120 -1.274 -0.393 -0.131 -1.340 -0.471 0.086 38 H -0.087 -1.438 -0.524 -0.113 -1.268 -0.382 -0.131 -1.323 -0.453 0.071 39 H -0.087 -1.493 -0.580 -0.119 -1.288 -0.407 -0.131 -1.350 -0.481 0.099 40 H -0.087 -1.439 -0.526 -0.114 -1.267 -0.381 -0.131 -1.326 -0.457 0.069 41 H -0.087 -1.483 -0.570 -0.119 -1.282 -0.401 -0.131 -1.339 -0.470 0.100 42 H -0.087 -1.455 -0.542 -0.114 -1.278 -0.392 -0.131 -1.334 -0.465 0.077 43 H -0.088 -1.471 -0.559 -0.120 -1.274 -0.393 -0.131 -1.337 -0.467 0.091 44 H -0.087 -1.448 -0.535 -0.113 -1.272 -0.385 -0.131 -1.322 -0.453 0.081 45 H -0.087 -1.487 -0.575 -0.121 -1.282 -0.403 -0.133 -1.356 -0.489 0.086 46 C -2.109 -2.790 1.101 -2.230 -2.991 0.779 -2.129 -2.810 1.061 -0.040 47 C -2.109 -2.783 1.108 -2.230 -2.988 0.783 -2.129 -2.805 1.066 -0.042 48 C -2.109 -2.790 1.101 -2.230 -2.992 0.778 -2.129 -2.812 1.059 -0.043 49 C -2.109 -2.803 1.089 -2.230 -3.003 0.767 -2.129 -2.823 1.048 -0.041 50 C -2.109 -2.799 1.092 -2.229 -3.000 0.771 -2.129 -2.819 1.053 -0.040 51 C -2.109 -2.793 1.098 -2.229 -2.996 0.775 -2.129 -2.813 1.058 -0.040 52 C -2.113 -3.617 0.270 -2.226 -3.537 0.238 -2.126 -3.437 0.436 0.167 53 C -2.113 -3.611 0.276 -2.225 -3.533 0.241 -2.126 -3.436 0.437 0.161 54 C -2.109 -2.797 1.094 -2.230 -2.999 0.772 -2.129 -2.817 1.054 -0.040 55 C -2.113 -3.600 0.288 -2.226 -3.526 0.248 -2.126 -3.432 0.442 0.154 56 C -2.109 -2.789 1.103 -2.232 -3.005 0.763 -2.130 -2.825 1.045 -0.058 57 C -2.109 -2.782 1.109 -2.232 -3.001 0.767 -2.130 -2.821 1.049 -0.060 58 C -2.113 -3.607 0.280 -2.225 -3.533 0.242 -2.126 -3.429 0.446 0.166 59 C -2.109 -2.784 1.106 -2.233 -3.003 0.765 -2.131 -2.824 1.046 -0.061 60 C -2.109 -2.775 1.116 -2.233 -2.995 0.773 -2.131 -2.812 1.057 -0.060 61 C -2.109 -2.789 1.103 -2.229 -2.992 0.779 -2.129 -2.808 1.063 -0.040 --------------------------------------------------------------------------------------------------- Total NetCharge: 0.000 0.000 2.000 2.000 (accuracy NumInt/Tails) Remark: the 'NetTotal' Voronoi charges often do not match the Mulliken and/or Hirshfeld charges very well. This is caused by the fact that chemically different atoms are not treated in accordance with their relative sizes. (Voronoi cells are defined by boundary planes halfway between the atoms.) However, the CHANGES in charge, comparing 'Initial' to 'SCF' for instance, do give a fair indication of the flow of charge caused by the relaxation from sum-of-fragments to self-consistency. Warning: the absolute accuracy of the VDD charges obtained using the Fuzzy Cells (Becke) integration scheme is much poorer than the one obtained with an 'equivalent' Voronoi integration grid. ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= This charge analysis uses the atomic multipoles (obtained from the fitted density) up to some level X, and reconstructs these multipoles exactly (up to level X) by distributing charges over all atoms. This is achieved by using Lagrange multipliers and a weight function to keep the multipoles local. Dummy atoms can be included (by setting INCDUM in MDC-block to 1) to obtain a fractional charge. This is generally useful and necessary only for small symmetrical molecules, when there are not enough degrees of freedom to reconstruct the multipoles. Since the atomic multipoles are reconstructed up to level X, the molecular multipoles are represented also up to level X. The recommended level is to reconstruct up to quadrupole : -> MDC-q charges. See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. ------------------------------------------------------------- Atomic electronic multipole moments from SCF equations (a.u.) ------------------------------------------------------------- atom charge dip-x dip-y dip-z quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -------------------------------------------------------------------------------------------------------------------- 1 Hg 1.207393 -0.157749 0.072766 0.119771 -0.071720 -0.026756 0.060483 -0.041837 -0.019239 0.113557 2 O -0.463316 0.256676 0.174733 0.195566 0.230086 0.264496 0.267495 -0.236406 0.076005 0.006320 3 O -0.462920 -0.161577 -0.234588 -0.220058 -0.208637 0.081231 0.232093 0.114544 0.311049 0.094093 4 O -0.457892 -0.044343 0.275902 -0.239552 -0.426344 0.046795 0.015953 0.217835 -0.305462 0.208509 5 O -0.472017 0.089359 -0.272713 0.226464 -0.181071 -0.128168 0.137004 0.332487 -0.295966 -0.151415 6 N -0.226150 0.258363 -0.212482 0.168080 -0.176115 0.293005 -0.217793 -0.017017 0.182138 0.193132 7 N -0.224706 -0.000767 0.124533 -0.350117 0.362304 -0.009842 0.021034 0.245610 0.205245 -0.607913 8 N 0.029050 -0.080288 -0.018164 0.025738 -0.167716 0.516166 -0.245690 -0.179192 0.262550 0.346908 9 N 0.039560 -0.048141 -0.000531 0.066327 -0.633027 -0.469334 -0.180914 0.116421 -0.131461 0.516606 10 N 0.033737 -0.062230 0.047678 0.013512 0.362302 -0.270991 -0.233200 -0.217754 -0.508726 -0.144547 11 N 0.026507 -0.032119 0.051836 0.049618 0.518265 -0.090122 0.139109 -0.046761 0.553927 -0.471504 12 N -0.225402 0.307703 0.221751 -0.008228 -0.388358 -0.352719 0.031845 0.034018 0.019323 0.354340 13 N -0.227431 -0.028537 -0.325958 -0.197331 0.352373 -0.014801 -0.019110 -0.407020 -0.330102 0.054648 14 H 0.084545 -0.050016 -0.002032 0.081852 -0.029762 0.043761 -0.088092 -0.089272 0.017436 0.119034 15 H 0.067270 -0.038455 -0.062872 -0.055423 -0.065475 0.080023 0.007515 0.000477 0.088637 0.064998 16 H 0.088523 -0.054091 0.060937 0.052735 -0.058031 -0.089996 -0.059148 0.023521 0.042402 0.034510 17 H 0.071607 0.025776 -0.069425 0.057170 -0.106129 -0.082795 0.007481 0.072197 -0.068867 0.033932 18 H 0.086844 -0.083514 -0.001239 0.049440 0.124454 -0.020144 -0.083927 -0.093406 -0.042983 -0.031048 19 H 0.069228 -0.006953 0.066582 -0.064116 -0.035048 -0.022368 -0.026002 0.005618 -0.118212 0.029429 20 H 0.083605 -0.083795 0.041755 0.019371 0.140145 -0.066799 -0.015491 -0.033560 0.058843 -0.106586 21 H 0.066959 0.065185 0.044498 0.047633 0.110150 0.036557 0.065360 -0.039291 0.080384 -0.070859 22 H -0.047136 0.018515 0.008115 -0.008161 0.130578 0.047073 -0.036549 -0.078176 -0.017693 -0.052403 23 H -0.051936 -0.012788 0.017910 -0.002663 -0.008179 -0.085751 0.000560 0.073446 0.006674 -0.065267 24 H -0.046513 0.007896 -0.017839 -0.011080 -0.066639 -0.040918 -0.019926 0.044653 0.078295 0.021986 25 H -0.054349 -0.004190 -0.009824 0.017688 -0.011483 0.028420 -0.057873 -0.054585 -0.058512 0.066068 26 H -0.047384 0.019632 0.007210 0.003904 0.100987 0.065572 0.033245 -0.012350 0.012060 -0.088637 27 H -0.060089 0.011643 -0.007256 -0.014985 -0.101909 -0.022626 -0.013423 -0.013713 0.067413 0.115622 28 H -0.045514 0.005604 0.012947 -0.018713 -0.072982 0.012636 -0.003563 -0.021539 -0.079192 0.094521 29 H -0.059648 0.015785 -0.010619 -0.009352 0.018122 -0.076205 -0.003022 0.088366 0.021239 -0.106488 30 H -0.045429 0.012314 -0.018937 0.006100 -0.025638 -0.066914 0.043809 0.060352 -0.046074 -0.034714 31 H -0.058660 0.016197 -0.000281 -0.014016 -0.019912 0.048771 -0.070506 -0.045970 -0.040143 0.065882 32 H -0.045463 -0.003053 -0.014463 -0.017651 -0.087188 0.032394 0.022101 0.051182 0.074710 0.036006 33 H -0.058508 0.020078 -0.003304 -0.008151 0.173564 0.016872 0.007676 -0.089147 -0.016418 -0.084417 34 H -0.046628 0.020293 -0.009504 0.001952 0.094203 -0.072680 0.008929 0.007102 -0.007673 -0.101305 35 H -0.054424 0.002628 0.013530 0.015805 -0.085809 0.001227 -0.019378 -0.008541 0.073860 0.094349 36 H -0.046893 0.015557 0.014636 -0.001296 0.026631 0.085678 -0.029298 0.045588 0.001035 -0.072219 37 H -0.040147 0.004691 -0.011089 0.023699 -0.099993 -0.029943 0.031132 -0.014256 -0.064730 0.114249 38 H -0.045753 0.015627 -0.011199 0.012783 0.058400 -0.050491 0.058181 -0.077213 -0.043683 0.018813 39 H -0.034690 -0.019972 -0.020947 -0.002949 0.012768 0.092806 0.013379 0.047463 0.028777 -0.060230 40 H -0.048788 -0.004452 -0.018257 -0.009548 -0.055693 0.018610 -0.010601 0.115748 0.069096 -0.060055 41 H -0.036035 -0.019388 0.016779 -0.015072 0.005946 -0.058135 0.048894 0.005717 -0.074516 -0.011663 42 H -0.044883 -0.004535 0.005867 -0.022100 -0.068137 -0.028494 0.033683 -0.083979 -0.018322 0.152116 43 H -0.034753 0.008928 0.025417 0.012039 -0.024340 0.053599 0.029177 0.106432 0.055606 -0.082092 44 H -0.045182 0.005537 0.000337 -0.023100 -0.073677 0.011840 -0.053703 -0.064963 -0.018175 0.138640 45 H -0.051513 -0.022371 -0.006073 -0.004119 0.166708 0.021190 0.002516 -0.065202 0.003436 -0.101506 46 C 0.231793 0.029009 0.063915 0.015130 -0.026759 -0.037720 -0.003469 -0.027500 0.003065 0.054259 47 C 0.231384 -0.033937 -0.061385 -0.009185 0.045450 -0.017401 -0.001096 -0.056787 -0.027494 0.011336 48 C 0.229621 0.051727 0.029209 -0.043777 -0.038333 -0.041350 0.006203 0.002617 0.002710 0.035716 49 C 0.230412 0.013218 -0.019101 -0.073324 0.048867 0.003654 0.003663 0.031238 0.019482 -0.080106 50 C 0.231609 0.074186 -0.012999 0.004558 -0.024783 0.034998 -0.019553 0.010554 0.019423 0.014229 51 C 0.229242 0.037500 -0.062920 -0.022793 0.039476 0.001105 -0.002119 -0.049633 -0.035247 0.010157 52 C 0.300342 -0.050641 0.020613 0.038697 0.080155 -0.055012 -0.072868 -0.037915 -0.154422 -0.042240 53 C 0.297817 -0.046888 0.020523 0.025367 0.153233 -0.026892 0.053939 -0.038897 0.155747 -0.114337 54 C 0.231889 0.027130 -0.027376 0.060584 -0.003535 0.029018 -0.028721 0.006244 0.019389 -0.002709 55 C 0.295923 -0.038835 0.002282 0.036833 -0.046370 0.141939 -0.056616 -0.074936 0.072549 0.121305 56 C 0.228700 0.048657 -0.012137 0.024185 -0.046451 -0.009628 -0.005757 -0.003000 0.021685 0.049451 57 C 0.228743 0.006318 -0.054779 -0.005825 0.006343 0.019686 -0.020870 -0.027573 -0.012169 0.021230 58 C 0.300696 -0.046407 0.027066 0.037276 -0.191783 -0.128693 -0.056290 0.068096 -0.035802 0.123687 59 C 0.228376 -0.010337 0.003715 -0.053593 0.050395 0.002132 -0.001558 -0.026161 -0.003742 -0.024234 60 C 0.227099 0.032313 0.042555 -0.026808 0.013185 -0.035766 0.003712 0.024552 0.020140 -0.037737 61 C 0.231676 -0.038298 0.032814 -0.057200 0.030086 0.000773 -0.009735 0.033298 0.025250 -0.063384 --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- The MDC-m charges are just the Monopole terms in the multipole expansion, while for the MDC-d charges also the Dipoles are reconstructed. The usually preferred charges are the MDC-q charges. These reconstruct the Monopoles, Dipoles and Quadrupoles (both atomic AND molecular). Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 Hg 1.207393 0.595397 0.654572 2 O -0.463316 -0.511450 -0.474861 3 O -0.462920 -0.515680 -0.527101 4 O -0.457892 -0.504221 -0.503477 5 O -0.472017 -0.509336 -0.486100 6 N -0.226150 -0.239646 -0.236028 7 N -0.224706 -0.237440 -0.247916 8 N 0.029050 -0.066463 -0.437263 9 N 0.039560 -0.044694 -0.368189 10 N 0.033737 -0.032378 -0.367057 11 N 0.026507 -0.032332 -0.419824 12 N -0.225402 -0.240980 -0.249476 13 N -0.227431 -0.244084 -0.249004 14 H 0.084545 0.174754 0.311209 15 H 0.067270 0.134797 0.246424 16 H 0.088523 0.177574 0.303940 17 H 0.071607 0.135522 0.265233 18 H 0.086844 0.169150 0.303108 19 H 0.069228 0.127839 0.234389 20 H 0.083605 0.159740 0.312481 21 H 0.066959 0.120453 0.245236 22 H -0.047136 0.001157 -0.000905 23 H -0.051936 -0.017113 -0.029405 24 H -0.046513 0.002009 -0.000440 25 H -0.054349 -0.023735 -0.041777 26 H -0.047384 0.004383 -0.003793 27 H -0.060089 -0.037124 -0.033910 28 H -0.045514 0.007749 -0.005297 29 H -0.059648 -0.035998 -0.027603 30 H -0.045429 0.007230 0.001651 31 H -0.058660 -0.034357 -0.027983 32 H -0.045463 0.007555 -0.005739 33 H -0.058508 -0.034501 -0.022732 34 H -0.046628 0.001819 -0.004328 35 H -0.054424 -0.022352 -0.031654 36 H -0.046893 -0.007074 0.018744 37 H -0.040147 0.000698 0.012338 38 H -0.045753 -0.008185 -0.019665 39 H -0.034690 0.011224 0.016042 40 H -0.048788 -0.011324 0.000512 41 H -0.036035 0.009794 0.019176 42 H -0.044883 -0.006439 -0.006562 43 H -0.034753 0.012810 0.008139 44 H -0.045182 0.004974 -0.003066 45 H -0.051513 -0.017980 -0.027613 46 C 0.231793 0.186642 0.200116 47 C 0.231384 0.186731 0.188720 48 C 0.229621 0.181744 0.184321 49 C 0.230412 0.180619 0.192241 50 C 0.231609 0.181965 0.187289 51 C 0.229242 0.179813 0.195860 52 C 0.300342 0.324920 0.402745 53 C 0.297817 0.316080 0.368241 54 C 0.231889 0.186416 0.190714 55 C 0.295923 0.326563 0.461208 56 C 0.228700 0.202083 0.193615 57 C 0.228743 0.201935 0.222852 58 C 0.300696 0.325520 0.341806 59 C 0.228376 0.204493 0.182443 60 C 0.227099 0.199047 0.199684 61 C 0.231676 0.183686 0.193720 ------------------------------------------------ Average absolute deviations in atomic multipoles ------------------------------------------------ Stated here are the average differences between the atomic multipoles and the reconstructed atomic multipoles (from the distributed charges). If these values are not zero, this means there are not enough degrees of freedom, to be able to reconstruct the atomic multipoles. (This usually happens only for small and/or highly symmetric molecules). If this is the case, one could add dummy atoms as extra point charges (and setting INCDUM in MDC-block to 1). Level: MDC-d MDC-q --------------------------------------------------------- Charge (a.u.) 0.0000 0.0000 Dipole (Debye) 0.0000 0.0000 Quad. (a.u.) 0.1012 0.0000 --------------------------------------- Represented molecular multipole moments --------------------------------------- Given here are the Molecular multipole moments from the atomic charges, and from the Fit Density. Note that the atomic charges represent the latter, NOT the ones from the Exact density. Q (a.u.) Dipole moment (Debye) Quadrupole moment (a.u.) x y z xx xy xz yy yz zz ------------------------------------------------------------------------------------------------------------------------ MDC-m 2.0000 77.5596 91.3150 122.2397 -450.1426 832.0203 1119.6017 -152.6042 1290.0671 602.7467 MDC-d 2.0000 78.1578 91.1577 121.9844 -444.6476 840.3085 1132.0704 -151.2167 1283.0684 595.8644 MDC-q 2.0000 78.1578 91.1577 121.9844 -442.8760 839.1405 1129.1935 -153.1610 1284.2393 596.0370 Fit.Dens. 2.0000 78.1578 91.1577 121.9844 -442.8760 838.9418 1129.0037 -153.1610 1284.3266 596.0370 ============= Dipole Moment *** (Debye) *** ============= Vector : 78.19585972 91.13952185 121.95537373 Magnitude: 171.15524561 This molecular dipole moment is calculated with analytic integration ************************************************************************************ Since the molecule is NOT NEUTRAL, the dipole moment depends on the choice of origin ************************************************************************************ ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -442.04240742 838.99002211 1129.12519729 -153.36578671 1283.83399194 595.40819412 This molecular quadrupole moment is calculated with analytic integration 1 =========================== B O N D I N G E N E R G Y *** (decomposition) *** =========================== *** IMPORTANT NOTE *** The bond energy is computed as an energy difference between molecule and fragments. In particular when the fragments are single atoms, they are usually computed as SPHERICALLY SYMMETRIC and SPIN-RESTRICTED. Obviously, this usually does NOT represent the true atomic groundstate. To obtain the 'real' bond energy, (atomic) correction terms must be applied for the true (multiplet) fragment ground state. See ref: E.J.Baerends, V.Branchadell, M.Sodupe, Chem.Phys.Lett.265 (1997) 481 General theoretical background on the bond energy decomposition scheme used here (Morokuma-Ziegler) can be found in the review paper: F.M. Bickelhaupt and E.J. Baerends, "Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry" In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.; Wiley-VCH: New York, 2000, Vol. 15, 1-86. Symbols used in the Bickelhaupt-Baerends (BB) paper are given below to make the direct connection to that paper, where detailed explanations can be found on the meaning of the various terms. The Spin-Orbit term is calculated as the expectation value of the spin-orbit operator summed over all occupied spinors. hartree eV kcal/mol kJ/mol -------------------- ----------- ---------- ----------- pauli hf: 3.955562534242318 107.6363 2482.15 10385.33 elstat hf: -6.948225928210576 -189.0708 -4360.08 -18242.56 Pauli Repulsion Kinetic (Delta T^0): 138.303162152718727 3763.4205 86786.55 363114.90 Delta V^Pauli Coulomb: -70.017912193628320 -1905.2843 -43936.91 -183832.00 Delta V^Pauli Hybrid-X: -12.234362400421901 -332.9139 -7677.18 -32121.31 Delta V^Pauli Hybrid-C: -1.334098475258131 -36.3027 -837.16 -3502.68 Delta V^Pauli HF-Exchange: -2.992663393968257 -81.4345 -1877.92 -7857.24 -------------------- ----------- ---------- ----------- Total Pauli Repulsion: 51.724125689442118 1407.4851 32457.38 135801.67 (Total Pauli Repulsion = Delta E^Pauli in BB paper) Steric Interaction Pauli Repulsion (Delta E^Pauli): 51.724125689442118 1407.4851 32457.38 135801.67 Electrostatic Interaction: -10.860503018941690 -295.5293 -6815.07 -28514.25 (Electrostatic Interaction = Delta V_elstat in the BB paper) -------------------- ----------- ---------- ----------- Total Steric Interaction: 40.863622670500426 1111.9557 25642.31 107287.43 (Total Steric Interaction = Delta E^0 in the BB paper) Orbital Interactions A: -11.027786595429486 -300.0813 -6920.04 -28953.45 (Hybrid part) HF exchange: -2.903453730301428 -79.0070 -1821.94 -7623.02 Spin-Orbit: -77.604359298115895 -2111.7221 -48697.48 -203750.22 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -91.535599623846807 -2490.8104 -57439.46 -240326.68 Alternative Decomposition Orb.Int. Kinetic: 58.634668638567192 1595.5305 36793.81 153945.30 Coulomb: -72.752238559745464 -1979.6891 -45652.72 -191010.98 XC+HF: 0.186329595447773 5.0703 116.92 489.21 XC only: 3.089783325749201 84.0773 1938.87 8112.22 HF Orbital: -2.903453730301428 -79.0070 -1821.94 -7623.02 Spin-Orbit: -77.604359298115895 -2111.7221 -48697.48 -203750.22 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -91.535599623846380 -2490.8104 -57439.46 -240326.68 Residu (E=Steric+OrbInt+Res): -0.000526783058759 -0.0143 -0.33 -1.38 Total Bonding Energy: -50.672503736405140 -1378.8690 -31797.48 -133040.64 Summary of Bonding Energy (energy terms are taken from the energy decomposition above) ====================================================================================== Electrostatic Energy: -10.860503018941690 -295.5293 -6815.07 -28514.25 Kinetic Energy: 196.937830791285933 5358.9510 123580.37 517060.20 Coulomb (Steric+OrbInt) Energy: -142.770677536432544 -3884.9878 -89589.96 -374844.36 XC Energy: -16.374794674200515 -445.5808 -10275.34 -42992.02 Spin-Orbit: -77.604359298115895 -2111.7221 -48697.48 -203750.22 -------------------- ----------- ---------- ----------- Total Bonding Energy: -50.672503736404721 -1378.8690 -31797.48 -133040.64 Correction terms (incorporated in energies above; only for test purposes): 1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree): -0.0002338952 2. Electrostatic (Fit correction): 0.0000000000 Scaled ZORA energy correction, not included in bonding energy (hartree): 1.0318744660 NOTE: This scaled ZORA energy correction should only be used to compare two calculations in which the only difference in the calculation is the electron configuration. Then the difference in energy of this term should be added to the difference in energy of the two electron configurations. This term should not be used otherwise. In practice it is useful only for core excitation energy calculations. pauli hf: 3.955562534242318 107.6363 2482.15 10385.33 elstat hf: -6.948225928210576 -189.0708 -4360.08 -18242.56 ======================================================================= Electrostatic potential at the Nuclei due to electrons and other nuclei ======================================================================= Atom Potential ---- --------- 1) Hg 631.61075201 2) O 22.19788801 3) O 22.19655105 4) O 22.18611798 5) O 22.18388581 6) N 18.13525130 7) N 18.13070868 8) N 18.16066207 9) N 18.15340348 10) N 18.15943162 11) N 18.16465161 12) N 18.14060513 13) N 18.13481521 14) H 0.80454559 15) H 0.79858559 16) H 0.79689448 17) H 0.79176497 18) H 0.80319295 19) H 0.79641741 20) H 0.80734647 21) H 0.80185688 22) H 0.88563271 23) H 0.88240463 24) H 0.88246658 25) H 0.87864681 26) H 0.88537828 27) H 0.87771774 28) H 0.88248620 29) H 0.87634543 30) H 0.88212963 31) H 0.87579466 32) H 0.88104111 33) H 0.87399292 34) H 0.88363378 35) H 0.87893046 36) H 0.87602966 37) H 0.86963249 38) H 0.87081529 39) H 0.86474447 40) H 0.87449754 41) H 0.86679389 42) H 0.87088401 43) H 0.86620535 44) H 0.88123320 45) H 0.87651519 46) C 14.51710318 47) C 14.51439489 48) C 14.51518233 49) C 14.51247310 50) C 14.51213502 51) C 14.51100794 52) C 14.45158897 53) C 14.45779870 54) C 14.51534320 55) C 14.45522620 56) C 14.51537200 57) C 14.50900049 58) C 14.44703286 59) C 14.51280115 60) C 14.51170530 61) C 14.51193210 ======================== No memory problems found ======================== Maximum number of active allocate calls: 6919 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 19762.30 System= 1127.53 Elapsed= 21090.50 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 INIT ................ 0.16 0.00 0.01 0.00 0.18 0.00 1 GEOMET ................ 0.04 0.00 0.02 0.00 0.12 0.00 1 FRAGM ................ 0.09 0.00 0.08 0.01 0.20 0.00 1 INPUTA ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 ATDEN ................ 0.01 0.00 0.01 0.00 0.03 0.00 1 MAINSY ................ 0.11 0.00 0.04 0.00 0.22 0.00 1 SYMFIT ................ 0.08 0.00 0.00 0.00 0.08 0.00 1 CORORT ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 SYMORB ................ 0.03 0.00 0.08 0.01 0.19 0.00 1 FITINT ................ 39.16 0.20 7.35 0.65 62.71 0.30 1 CLSMAT ................ 0.22 0.00 0.03 0.00 0.33 0.00 1 ORTHON ................ 0.89 0.00 0.27 0.02 1.42 0.01 1 ETALOW ................ 0.07 0.00 0.05 0.00 0.18 0.00 1 GENPT ................ 6.85 0.03 0.45 0.04 7.75 0.04 1 PTBAS ................ 832.29 4.21 1.04 0.09 837.09 3.97 15 FOCKY ................ 387.80 29.43 19.30 25.67 409.73 29.14 15 FOCKTR ................ 704.34 53.46 45.75 60.86 751.91 53.48 15 SDIIS ................ 5.13 0.39 4.22 5.62 14.95 1.06 1 COREPS ................ 51.85 0.26 2.33 0.21 55.52 0.26 1 TOTEN ................ 2368.92 11.99 75.50 6.70 2471.26 11.72 1 POPAN ................ 0.03 0.00 0.03 0.00 0.23 0.00 1 DEBYE ................ 1.39 0.01 0.00 0.00 1.40 0.01 1 INPUTE ................ 0.00 0.00 0.00 0.00 0.02 0.00 1 SYMORE ................ 0.02 0.00 0.01 0.00 0.14 0.00 1 METS ................ 0.01 0.00 0.04 0.00 0.09 0.00 1 CETS ................ 0.51 0.00 0.04 0.00 0.55 0.00 1 ELNRGY ................ 0.44 0.00 0.01 0.00 0.45 0.00 1 EXIT PROCEDURE ......... 0.16 0.00 1.17 0.10 1.45 0.01 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) *************************************************************************************************** (LOGFILE) <09:18:06> DIRAC 2019.305 RunTime: Nov02-2023 09:18:06 Nodes: 1 Procs: 1 <09:18:06> NORMAL TERMINATION <09:18:06> END <09:18:07> ADF 2019.305 RunTime: Nov02-2023 09:18:07 Nodes: 1 Procs: 1 <09:18:07> Hydrogen (TZ2P) <09:18:07> RunType : CREATE <09:18:08> Net Charge: 0 (Nuclei minus Electrons) <09:18:08> Symmetry : ATOM Coordinates Atom X Y Z (Angstrom) 1.H 0.000000 0.000000 0.000000 <09:18:08> >>>> CORORT <09:18:08> >>>> FITINT <09:18:08> >>>> CLSMAT <09:18:08> >>>> ORTHON <09:18:08> >>>> GENPT <09:18:08> Block Length= 64 <09:18:08> >>>> PTBAS <09:18:08> >>>> CYCLE <09:18:08> CalcFitR12Fit <09:18:08> CalcFitCoeff <09:18:08> |Error| MaxErr Wt(A-DIIS) <09:18:08> 1 0.00000000 0.00000000 <09:18:08> 2 0.04561198 0.04549354 <09:18:08> 3 0.00623089 0.00575681 100.0 <09:18:09> 4 0.00053688 0.00053529 0.0 <09:18:09> 5 0.00002675 0.00002081 0.0 <09:18:09> 6 0.00000210 0.00000151 0.0 <09:18:09> 7 0.00000004 0.00000003 0.0 <09:18:09> 8 0.00000000 0.00000000 0.0 <09:18:09> SCF converged <09:18:09> 9 0.00000000 0.00000000 0.0 <09:18:09> >>>> POPAN <09:18:09> >>>> DEBYE <09:18:09> NORMAL TERMINATION <09:18:09> END <09:18:09> DIRAC 2019.305 RunTime: Nov02-2023 09:18:09 Nodes: 1 Procs: 1 <09:18:09> NORMAL TERMINATION <09:18:09> END <09:18:10> ADF 2019.305 RunTime: Nov02-2023 09:18:10 Nodes: 1 Procs: 1 <09:18:10> Nitrogen (TZ2P) <09:18:10> RunType : CREATE <09:18:10> Net Charge: 0 (Nuclei minus Electrons) <09:18:10> Symmetry : ATOM Coordinates Atom X Y Z (Angstrom) 1.N 0.000000 0.000000 0.000000 <09:18:10> >>>> CORORT <09:18:10> >>>> FITINT <09:18:11> >>>> CLSMAT <09:18:11> >>>> ORTHON <09:18:11> >>>> GENPT <09:18:11> Block Length= 72 <09:18:11> >>>> PTBAS <09:18:11> >>>> CYCLE <09:18:11> CalcFitR12Fit <09:18:11> CalcFitCoeff <09:18:11> |Error| MaxErr Wt(A-DIIS) <09:18:11> 1 0.00000000 0.00000000 <09:18:11> 2 6.49909490 4.22158279 100.0 <09:18:11> 3 2.28232103 1.81360722 100.0 <09:18:11> 4 1.09886222 0.70894161 100.0 <09:18:11> 5 0.68053371 0.47197717 100.0 <09:18:11> 6 0.17525824 0.11271929 100.0 <09:18:11> 7 0.15256755 0.10251116 100.0 <09:18:11> 8 0.01387568 0.00932547 8.4 <09:18:11> 9 0.00090048 0.00060655 0.0 <09:18:11> 10 0.00000339 0.00000199 0.0 <09:18:11> 11 0.00000026 0.00000018 0.0 <09:18:11> 12 0.00000002 0.00000001 0.0 <09:18:12> 13 0.00000000 0.00000000 0.0 <09:18:12> SCF converged <09:18:12> 14 0.00000000 0.00000000 0.0 <09:18:12> >>>> POPAN <09:18:12> >>>> DEBYE <09:18:12> NORMAL TERMINATION <09:18:12> END <09:18:12> DIRAC 2019.305 RunTime: Nov02-2023 09:18:12 Nodes: 1 Procs: 1 <09:18:12> NORMAL TERMINATION <09:18:12> END <09:18:13> ADF 2019.305 RunTime: Nov02-2023 09:18:13 Nodes: 1 Procs: 1 <09:18:13> Carbon (TZ2P) <09:18:13> RunType : CREATE <09:18:13> Net Charge: 0 (Nuclei minus Electrons) <09:18:13> Symmetry : ATOM Coordinates Atom X Y Z (Angstrom) 1.C 0.000000 0.000000 0.000000 <09:18:13> >>>> CORORT <09:18:13> >>>> FITINT <09:18:13> >>>> CLSMAT <09:18:13> >>>> ORTHON <09:18:13> >>>> GENPT <09:18:13> Block Length= 72 <09:18:13> >>>> PTBAS <09:18:13> >>>> CYCLE <09:18:13> CalcFitR12Fit <09:18:13> CalcFitCoeff <09:18:13> |Error| MaxErr Wt(A-DIIS) <09:18:13> 1 0.00000000 0.00000000 <09:18:13> 2 4.51392307 3.32430896 100.0 <09:18:13> 3 1.40962547 1.15958612 100.0 <09:18:13> 4 0.79713786 0.62860550 100.0 <09:18:13> 5 0.29478727 0.23847546 100.0 <09:18:14> 6 0.19980393 0.15739572 100.0 <09:18:14> 7 0.04682786 0.03725618 36.6 <09:18:14> 8 0.01199331 0.00941691 8.5 <09:18:14> 9 0.00070042 0.00054938 0.0 <09:18:14> 10 0.00000320 0.00000260 0.0 <09:18:14> 11 0.00000003 0.00000002 0.0 <09:18:14> 12 0.00000000 0.00000000 0.0 <09:18:14> SCF converged <09:18:14> 13 0.00000000 0.00000000 0.0 <09:18:14> >>>> POPAN <09:18:14> >>>> DEBYE <09:18:14> NORMAL TERMINATION <09:18:14> END <09:18:14> DIRAC 2019.305 RunTime: Nov02-2023 09:18:14 Nodes: 1 Procs: 1 <09:18:14> NORMAL TERMINATION <09:18:14> END <09:18:15> ADF 2019.305 RunTime: Nov02-2023 09:18:15 Nodes: 1 Procs: 1 <09:18:15> Oxygen (TZ2P) <09:18:15> RunType : CREATE <09:18:15> Net Charge: 0 (Nuclei minus Electrons) <09:18:15> Symmetry : ATOM Coordinates Atom X Y Z (Angstrom) 1.O 0.000000 0.000000 0.000000 <09:18:15> >>>> CORORT <09:18:15> >>>> FITINT <09:18:16> >>>> CLSMAT <09:18:16> >>>> ORTHON <09:18:16> >>>> GENPT <09:18:16> Block Length= 68 <09:18:16> >>>> PTBAS <09:18:16> >>>> CYCLE <09:18:16> CalcFitR12Fit <09:18:16> CalcFitCoeff <09:18:16> |Error| MaxErr Wt(A-DIIS) <09:18:16> 1 0.00000000 0.00000000 <09:18:16> 2 8.81284166 5.52061611 100.0 <09:18:16> 3 3.38065195 2.38532576 100.0 <09:18:16> 4 1.29926447 0.65700629 100.0 <09:18:16> 5 1.25374892 0.70884671 100.0 <09:18:16> 6 0.02616799 0.01358783 12.7 <09:18:16> 7 0.01182108 0.00631615 5.4 <09:18:16> 8 0.00074135 0.00041615 0.0 <09:18:16> 9 0.00001302 0.00000780 0.0 <09:18:16> 10 0.00000056 0.00000031 0.0 <09:18:16> 11 0.00000000 0.00000000 0.0 <09:18:16> SCF converged <09:18:16> 12 0.00000000 0.00000000 0.0 <09:18:16> >>>> POPAN <09:18:16> >>>> DEBYE <09:18:16> NORMAL TERMINATION <09:18:17> END <09:18:17> DIRAC 2019.305 RunTime: Nov02-2023 09:18:17 Nodes: 1 Procs: 1 <09:18:18> NORMAL TERMINATION <09:18:18> END <09:18:18> ADF 2019.305 RunTime: Nov02-2023 09:18:18 Nodes: 1 Procs: 1 <09:18:18> Mercury (TZ2P, all electron) <09:18:18> RunType : CREATE <09:18:18> Net Charge: 0 (Nuclei minus Electrons) <09:18:18> Symmetry : ATOM Coordinates Atom X Y Z (Angstrom) 1.Hg 0.000000 0.000000 0.000000 <09:18:18> >>>> CORORT <09:18:18> >>>> FITINT <09:18:19> >>>> CLSMAT <09:18:19> >>>> ORTHON <09:18:19> >>>> GENPT <09:18:19> Block Length= 115 <09:18:19> >>>> PTBAS <09:18:19> >>>> CYCLE <09:18:20> CalcFitR12Fit <09:18:20> CalcFitCoeff <09:18:24> |Error| MaxErr Wt(A-DIIS) <09:18:24> 1 0.00000000 0.00000000 <09:18:24> 2 578.01083414 107.77196356 100.0 <09:18:24> 3 258.29675757 57.25835831 100.0 <09:18:25> 4 50.92095149 7.80457990 100.0 <09:18:25> 5 72.96577244 14.92422506 100.0 <09:18:25> 6 19.01727977 3.47622632 100.0 <09:18:25> 7 21.55348530 4.03485469 100.0 <09:18:26> 8 1.37301566 0.27497714 100.0 <09:18:26> 9 0.95568035 0.16481554 100.0 <09:18:26> 10 0.22412588 0.03820788 37.6 <09:18:26> 11 0.14890498 0.02247023 21.7 <09:18:27> 12 0.01984519 0.00340621 2.4 <09:18:27> 13 0.00054167 0.00009739 0.0 <09:18:27> 14 0.00001289 0.00000194 0.0 <09:18:27> 15 0.00000116 0.00000018 0.0 <09:18:28> 16 0.00000001 0.00000000 0.0 <09:18:28> SCF converged <09:18:28> 17 0.00000000 0.00000000 0.0 <09:18:28> >>>> POPAN <09:18:28> >>>> DEBYE <09:18:28> NORMAL TERMINATION <09:18:28> END <09:18:31> ADF 2019.305 RunTime: Nov02-2023 09:18:31 Nodes: 1 Procs: 1 <09:18:31> *** (NO TITLE) *** <09:18:31> RunType : SINGLE POINT <09:18:31> Spin-Orbit: Spin Restricted <09:18:31> Net Charge: 2 (Nuclei minus Electrons) <09:18:31> Symmetry : NOSYM <09:18:31> >>>> FRAGM Coordinates Atom X Y Z (Angstrom) 1.Hg 7.845339 9.620418 12.801490 2.O 7.489357 12.166511 13.376573 3.O 6.136972 7.818149 13.787580 4.O 5.624371 10.326512 12.046448 5.O 7.921046 9.837217 15.219065 6.N 9.609287 8.221004 13.784305 7.N 7.951683 10.357455 10.524411 8.N 4.764467 6.150431 13.119816 9.N 8.152840 8.650011 17.108717 10.N 4.684333 11.976263 10.828982 11.N 8.383365 13.697082 14.768595 12.N 9.893862 11.027616 12.740248 13.N 7.720373 7.528085 11.552093 14.H 4.278997 6.151293 14.002903 15.H 4.461038 5.510634 12.406964 16.H 7.604186 9.321924 17.621827 17.H 8.509276 7.847319 17.597983 18.H 3.823918 11.924402 11.350732 19.H 4.753837 12.649892 10.086668 20.H 7.484056 14.118352 14.934994 21.H 9.188645 14.087632 15.225377 22.H 10.896148 12.023995 11.142737 23.H 9.286814 12.607956 11.524222 24.H 8.878511 5.736883 11.522818 25.H 8.009690 6.059603 13.009955 26.H 11.958385 10.636379 13.108232 27.H 11.179309 9.597520 11.935522 28.H 9.388039 11.420427 9.360354 29.H 9.967331 9.967761 10.145034 30.H 10.442695 6.317288 13.274771 31.H 10.493066 7.537630 12.020141 32.H 7.959313 7.076258 9.475981 33.H 9.291301 7.932876 10.228043 34.H 11.708914 8.439335 14.066738 35.H 10.698913 9.562757 14.953677 36.H 10.604517 12.797958 13.684877 37.H 10.067368 11.518130 14.772432 38.H 9.894895 7.318046 15.695500 39.H 8.371711 6.929344 14.885140 40.H 6.270418 6.052389 11.055073 41.H 5.726140 7.730184 10.924390 42.H 6.719517 11.572561 9.293369 43.H 7.382527 12.361076 10.726978 44.H 7.966398 9.345629 8.648106 45.H 6.529713 9.116748 9.629076 46.C 9.885446 11.704166 11.422896 47.C 8.594145 6.532326 12.221658 48.C 11.027128 10.098135 12.892698 49.C 9.332394 10.842359 10.289923 50.C 9.866351 7.127026 12.812297 51.C 8.203642 7.869853 10.191511 52.C 5.694587 11.177739 11.156642 53.C 8.462721 12.636443 13.963282 54.C 10.809450 9.061451 13.992429 55.C 5.739191 7.036394 12.913985 56.C 9.850323 12.012596 13.825570 57.C 9.094609 7.725720 15.065797 58.C 8.338564 8.827483 15.811342 59.C 6.335398 7.045976 11.516396 60.C 6.967370 11.425681 10.351493 61.C 7.615983 9.186619 9.674231 <09:18:32> >>>> CORORT <09:18:33> >>>> FITINT <09:19:35> >>>> CLSMAT <09:19:35> >>>> ORTHON <09:19:37> >>>> GENPT <09:19:39> Block Length= 128 <09:19:51> >>>> PTBAS <09:33:42> >>>> CYCLE <09:33:52> CalcFitR12Fit <09:36:10> CalcFitCoeff <09:52:14> |Error| MaxErr Wt(A-DIIS) <09:52:15> 1 769.49454930 179.61787756 <10:12:24> 2 1.79089571 0.22584711 100.0 <10:30:34> 3 1.19874920 0.17954362 100.0 <10:50:16> 4 0.89349133 0.05761020 57.2 <11:10:09> 5 0.13101356 0.01062247 9.7 <11:29:53> 6 0.10685168 0.00765025 6.7 <11:49:44> 7 0.02287057 0.00186763 0.9 <12:09:46> 8 0.00558950 0.00052605 0.0 <12:29:09> 9 0.00123081 0.00012707 0.0 <12:48:35> 10 0.00057826 0.00005522 0.0 <13:08:04> 11 0.00017178 0.00001845 0.0 <13:28:04> 12 0.00007404 0.00000758 0.0 <13:47:47> 13 0.00002501 0.00000219 0.0 <14:07:55> 14 0.00000804 0.00000066 0.0 <14:08:24> SCF converged <14:27:50> 15 0.00000306 0.00000024 0.0 <14:33:15> >>>> TOTEN <15:09:57> >>>> POPAN <15:09:58> >>>> DEBYE <15:09:59> >>>> AMETS <15:10:00> Bond Energy -50.67250374 a.u. <15:10:00> Bond Energy -1378.86898401 eV <15:10:00> Bond Energy -31797.48 kcal/mol <15:10:00> NORMAL TERMINATION <15:10:02> END Parallel Execution: Process Information ============================================================================== Rank Node Name NodeID MyNodeRank NodeMaster 0 gra1198 0 0 0 ============================================================================== nmr atoms 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 u1k best out iso tens End ******************************************************************************* * * * -------------------------------- * * Amsterdam Modeling Suite (AMS) 2019.305 * * -------------------------------- * * r87280 2020-08-28 * * * * * * ================= * * | | * * | N M R | * * | | * * ================= * * * * * * Online information and documentation: https://www.scm.com/support/ * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using AMS results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of AMS, https://www.scm.com/license-terms/ * * * ********************** x86_64_linux_intel / intelmpi ************************ Licensed to: Prof. Mike Bauer / Sharcnet / London / CANADA 2022-11-29 19:00:49 SCM User ID: u8844 NMR 2019.305 RunTime: Nov02-2023 15:10:04 Nodes: 1 Procs: 1 Temporary files are created in /scratch/bryce/kid_0.1889245921 (0xBD00BD0) ====================== RI Hartree-Fock Scheme ====================== Fit Set Quality : NORMAL Integration Quality : NORMAL Threshold Quality : NORMAL Response Quality : DEFAULT Is Range Separated : F RIHartreeFock Dependency: number of modified vectors: 0 ********************************** ||******************************|| || || || ## ## ### ### ###### || || ### ## ######## ## ## || || #### ## ## ## ## ###### || || ## #### ## ## ## ## || || ## ### ## ## ## ## || || ## ## ## ## ## ## || || || | ****************************** | ********************************** Written for ADF by Stephen K. Wolff & Georg Schreckenbach The research group of Tom Ziegler University of Calgary Alberta, Canada Speedups, NBO analysis, g-tensors, full ZORA SO, and other goodies by Jochen Autschbach, SUNY Buffalo ============================= NMR Chemical shift References ============================= Lead: G. Schreckenbach, T. Ziegler, J. Phys. Chem. 99 (1995) 606 Speed-ups: J. Autschbach, E. Zurek, J. Phys. Chem. A 107 (2003), 4967 Hybrids: M. Krykunov, T. Ziegler, E. van Lenthe, Int. J. of Quantum Chem. 109, 1676 (2009) Spin-orbit coupling: S.K. Wolff, T. Ziegler, E. van Lenthe, E.J. Baerends, J. Chem. Phys. 110, 7689 (1999) J. Autschbach, Mol. Phys. 111 (2013), 2544 Paramagnetic: J. Autschbach, S. Patchkovskii, B. Pritchard, J. Chem. Theory Comput. 7, 2175 (2011) NBO analysis: J. Autschbach, J. Chem. Phys. 128 (2008), 164112 J. Autschbach, S. Zheng, Magn. Reson. Chem. 46 (2008), S48 Suggested: G. Schreckenbach, T. Ziegler, Int. J. Quantum Chem. 60, 753 (1996) G. Schreckenbach, T. Ziegler, Int. J. Quantum Chem. 61 (1997) 899 S.K. Wolff, T. Ziegler, J. Chem. Phys. 109 (1998) 895 ======================= ESR g-tensor References ======================= Lead: J. Autschbach, B. Pritchard, Theor. Chem. Acc. 129 (2011), 453 Suggested: G. Schreckenbach, T. Ziegler, J. Phys. Chem. A 101, 3388 (1997) ################################################################################ ################################################################################ <><><><><><><><><><><><><><><><><><><><><><><><><> GENERAL ADF INFORMATION: ------------------------ TITLE: *** (NO TITLE) *** JOB ID: ADF 2019.305 RunTime: Nov02-2023 09:18:31 N NONLXC: SYMMETRY: NOSYM IOPREL: 13 ------> SpinOrbit ZORA + core pot. (Re/Im MOs) ------> Core pot used in K, Full pot used in V <><><><><><><><><><><><><><><><><><><><><><><><><> ================================================== NUCLEAR COORDINATES (ANGSTROMS): -------------------------------- Hg ( 1): 7.8453 9.6204 12.8015 O ( 2): 7.4894 12.1665 13.3766 O ( 3): 6.1370 7.8181 13.7876 O ( 4): 5.6244 10.3265 12.0464 O ( 5): 7.9210 9.8372 15.2191 N ( 6): 9.6093 8.2210 13.7843 N ( 7): 7.9517 10.3575 10.5244 N ( 8): 4.7645 6.1504 13.1198 N ( 9): 8.1528 8.6500 17.1087 N ( 10): 4.6843 11.9763 10.8290 N ( 11): 8.3834 13.6971 14.7686 N ( 12): 9.8939 11.0276 12.7402 N ( 13): 7.7204 7.5281 11.5521 H ( 14): 4.2790 6.1513 14.0029 H ( 15): 4.4610 5.5106 12.4070 H ( 16): 7.6042 9.3219 17.6218 H ( 17): 8.5093 7.8473 17.5980 H ( 18): 3.8239 11.9244 11.3507 H ( 19): 4.7538 12.6499 10.0867 H ( 20): 7.4841 14.1184 14.9350 H ( 21): 9.1886 14.0876 15.2254 H ( 22): 10.8961 12.0240 11.1427 H ( 23): 9.2868 12.6080 11.5242 H ( 24): 8.8785 5.7369 11.5228 H ( 25): 8.0097 6.0596 13.0100 H ( 26): 11.9584 10.6364 13.1082 H ( 27): 11.1793 9.5975 11.9355 H ( 28): 9.3880 11.4204 9.3604 H ( 29): 9.9673 9.9678 10.1450 H ( 30): 10.4427 6.3173 13.2748 H ( 31): 10.4931 7.5376 12.0201 H ( 32): 7.9593 7.0763 9.4760 H ( 33): 9.2913 7.9329 10.2280 H ( 34): 11.7089 8.4393 14.0667 H ( 35): 10.6989 9.5628 14.9537 H ( 36): 10.6045 12.7980 13.6849 H ( 37): 10.0674 11.5181 14.7724 H ( 38): 9.8949 7.3180 15.6955 H ( 39): 8.3717 6.9293 14.8851 H ( 40): 6.2704 6.0524 11.0551 H ( 41): 5.7261 7.7302 10.9244 H ( 42): 6.7195 11.5726 9.2934 H ( 43): 7.3825 12.3611 10.7270 H ( 44): 7.9664 9.3456 8.6481 H ( 45): 6.5297 9.1167 9.6291 C ( 46): 9.8854 11.7042 11.4229 C ( 47): 8.5941 6.5323 12.2217 C ( 48): 11.0271 10.0981 12.8927 C ( 49): 9.3324 10.8424 10.2899 C ( 50): 9.8664 7.1270 12.8123 C ( 51): 8.2036 7.8699 10.1915 C ( 52): 5.6946 11.1777 11.1566 C ( 53): 8.4627 12.6364 13.9633 C ( 54): 10.8094 9.0615 13.9924 C ( 55): 5.7392 7.0364 12.9140 C ( 56): 9.8503 12.0126 13.8256 C ( 57): 9.0946 7.7257 15.0658 C ( 58): 8.3386 8.8275 15.8113 C ( 59): 6.3354 7.0460 11.5164 C ( 60): 6.9674 11.4257 10.3515 C ( 61): 7.6160 9.1866 9.6742 ================================================== <><><><><><><><><><><><><><><><><><><><><><><><><> NUMBERS: -------- number of electrons: 294.00 --- AOs --- --- MOs --- ncor = 0 nocc = 294 nval = 1350 nvir = 2080 nbas = 1350 nmo = 2374 naos = 1350 nsot = 2374 ================================================== -------------------------- ATOM TYPE: Hg -------------------------- === BASIS 1S 781.00 VALENCE 1S 188.40 VALENCE 1S 89.20 VALENCE 2S 101.60 VALENCE 2S 38.90 VALENCE 3S 49.50 VALENCE 3S 21.10 VALENCE 4S 12.95 VALENCE 4S 9.20 VALENCE 5S 7.20 VALENCE 5S 4.80 VALENCE 6S 3.30 VALENCE 6S 2.05 VALENCE 6S 1.28 VALENCE 2P 188.40 VALENCE 2P 67.30 VALENCE 2P 37.15 VALENCE 3P 21.10 VALENCE 3P 15.45 VALENCE 4P 13.85 VALENCE 4P 9.45 VALENCE 5P 6.15 VALENCE 5P 3.85 VALENCE 3D 28.45 VALENCE 3D 18.20 VALENCE 4D 12.45 VALENCE 4D 8.05 VALENCE 5D 5.30 VALENCE 5D 3.05 VALENCE 5D 1.71 VALENCE 4F 16.60 VALENCE 4F 9.25 VALENCE 4F 5.20 VALENCE 6P 2.05 VALENCE 5F 2.50 VALENCE -------------------------- ATOM TYPE: O -------------------------- === BASIS 1S 9.80 VALENCE 1S 6.80 VALENCE 2S 7.58 VALENCE 2S 2.88 VALENCE 2S 1.72 VALENCE 2P 4.08 VALENCE 2P 2.08 VALENCE 2P 1.12 VALENCE 3D 2.00 VALENCE 4F 3.00 VALENCE -------------------------- ATOM TYPE: N -------------------------- === BASIS 1S 8.74 VALENCE 1S 5.90 VALENCE 2S 5.15 VALENCE 2S 2.50 VALENCE 2S 1.50 VALENCE 2P 3.68 VALENCE 2P 1.88 VALENCE 2P 1.00 VALENCE 3D 2.20 VALENCE 4F 3.30 VALENCE -------------------------- ATOM TYPE: H -------------------------- === BASIS 1S 0.69 VALENCE 1S 0.92 VALENCE 1S 1.58 VALENCE 2P 1.25 VALENCE 3D 2.50 VALENCE -------------------------- ATOM TYPE: C -------------------------- === BASIS 1S 7.68 VALENCE 1S 5.00 VALENCE 2S 1.28 VALENCE 2S 2.10 VALENCE 2S 4.60 VALENCE 2P 0.82 VALENCE 2P 1.48 VALENCE 2P 2.94 VALENCE 3D 2.20 VALENCE 4F 3.30 VALENCE ================================================== <><><><><><><><><><><><><><><><><><><><><><><><><> TENSOR INFORMATION: ------------------- CALC U1K paramagnetic = T mass-velocity = F diamagnetic = T Darwin = F Fermi-cont. = F Zeeman = F ZORA SO = T ZORA SO = T ZORA SCALE = F ZORA SO FULL = T ZORA SO 1C = F E IN U1 SCL = F fXC in CPKS = F <><><><><><><><><><><><><><><><><><><><><><><><><> <><><><><><><><><><><><><><><><><><><><><><><><><> OUTPUT SWITCHES: ---------------- ISO = T F1 = F TENS = T S1 = F EIG = F U1 = F AOP = F B1 = F AOD = F F = F AOF = F S = F INFO = F REFS = F <><><><><><><><><><><><><><><><><><><><><><><><><> -------------------------------------------------- CALCULATE THE POTENTIAL? F ---> Potential is already on TAPE10. It will not be re-calculated. -------------------------------------------------- =========================== L I N E A R S C A L I N G =========================== Overlap cut-off criterion AO matrix elements: 0.1000000000E-07 hello from cpks_nmrSO fhf, fxlda, fclda, fxgga, fcgga 0.250 0.750 1.000 0.750 1.000 ======================== STARTING A NEW SCF. Step 1 CRIT 1.00000000000000 CRIT 1.00000000000000 CRIT 1.00000000000000 ======================== STARTING A NEW SCF. Step 2 CRIT 9.82637664721474 CRIT 8.03785534756447 CRIT 7.40120814740138 ======================== STARTING A NEW SCF. Step 3 CRIT 0.894196828679391 CRIT 0.542097604485091 CRIT 0.575060412972724 ======================== STARTING A NEW SCF. Step 4 CRIT 6.086127428683159E-002 CRIT 5.441828830778091E-002 CRIT 5.632827161941190E-002 ======================== STARTING A NEW SCF. Step 5 CRIT 4.632207475779093E-003 CRIT 6.460427353323011E-003 CRIT 6.829450082129261E-003 ======================== STARTING A NEW SCF. Step 6 CRIT 6.251944608248330E-004 CRIT 6.724502133601069E-004 CRIT 6.966079027513742E-004 ======================== STARTING A NEW SCF. Step 7 CRIT 6.555638426322734E-005 CRIT 5.951914828419318E-005 CRIT 5.737386385229887E-005 ======================== STARTING A NEW SCF. Step 8 CRIT 6.527205816676591E-006 CRIT 5.811958782990295E-006 CRIT 5.541880033706367E-006 ======================== STARTING A NEW SCF. Step 9 CRIT 9.899388567170616E-007 CRIT 8.744014722849404E-007 CRIT 8.597637962100078E-007 ################################################################################ ******************************************************************************** **** N U C L E U S : H(14) Atom input number in the ADF calculation: H(14) Internal NMR numbering of atoms: H(14) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 59.158 -21.922 86.735 0.000 0.000 0.000 -21.922 27.398 4.805 0.000 0.000 0.000 86.735 4.805 -164.098 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -25.847 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- -73.563 36.021 -79.796 12.458 -16.420 -6.853 36.021 -47.527 -0.285 -16.420 15.530 -7.820 -79.796 -0.285 132.475 -6.853 -7.820 23.463 ----------------------------------- ----------------------------------- isotropic = 3.795 isotropic = 17.150 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -1.948 -2.322 0.086 -2.322 -4.599 -3.301 0.086 -3.301 -8.160 ----------------------------------- isotropic = -4.902 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -10.290 -4.268 -0.149 ==== Principal Axis System: 0.142 0.622 0.770 0.539 0.604 -0.587 0.830 -0.498 0.250 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 29.599 5.410 -6.467 0.000 0.000 0.000 5.410 26.490 0.752 0.000 0.000 0.000 -6.467 0.752 34.587 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 30.225 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 29.599 5.410 -6.467 5.410 26.490 0.752 -6.467 0.752 34.587 ----------------------------------- isotropic = 30.225 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.752 30.378 39.547 ==== Principal Axis System: 0.660 0.438 -0.610 -0.667 0.715 -0.209 0.345 0.545 0.764 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -0.098 0.088 -0.038 0.000 0.000 0.000 0.088 -0.113 0.028 0.000 0.000 0.000 -0.038 0.028 -0.022 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -0.078 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- 0.166 -0.195 0.079 -0.063 0.084 -0.035 -0.195 0.193 -0.072 0.084 -0.077 0.031 0.079 -0.072 0.036 -0.035 0.031 -0.012 ----------------------------------- ----------------------------------- isotropic = 0.132 isotropic = -0.051 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 0.005 -0.023 0.006 -0.023 0.002 -0.013 0.006 -0.013 0.002 ----------------------------------- isotropic = 0.003 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.020 -0.002 0.032 ==== Principal Axis System: 0.597 -0.496 0.630 0.751 0.071 -0.656 0.280 0.865 0.415 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 27.656 3.066 -6.375 3.066 21.893 -2.562 -6.375 -2.562 26.429 ----------------------------------- isotropic = 25.326 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.486 20.800 34.692 ==== Principal Axis System: 0.635 0.308 -0.709 -0.665 0.685 -0.298 0.394 0.660 0.639 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(15) Atom input number in the ADF calculation: H(15) Internal NMR numbering of atoms: H(15) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -178.903 192.649 22.396 0.000 0.000 0.000 192.649 -226.342 89.304 0.000 0.000 0.000 22.396 89.304 -194.051 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -199.765 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 171.118 -191.379 -9.065 5.891 -3.181 -12.875 -191.379 222.426 -87.872 -3.181 -0.147 -5.313 -9.065 -87.872 159.103 -12.875 -5.313 25.480 ----------------------------------- ----------------------------------- isotropic = 184.216 isotropic = 10.408 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -1.894 -1.911 0.456 -1.911 -4.062 -3.882 0.456 -3.882 -9.469 ----------------------------------- isotropic = -5.142 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -11.521 -3.856 -0.048 ==== Principal Axis System: 0.052 0.690 0.722 0.471 0.620 -0.627 0.880 -0.373 0.293 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 27.698 7.539 0.373 0.000 0.000 0.000 7.539 31.520 6.249 0.000 0.000 0.000 0.373 6.249 32.606 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 30.608 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 27.698 7.539 0.373 7.539 31.520 6.249 0.373 6.249 32.606 ----------------------------------- isotropic = 30.608 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.624 30.318 40.883 ==== Principal Axis System: 0.683 -0.595 -0.424 -0.656 -0.245 -0.714 0.321 0.765 -0.558 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 0.072 -0.110 0.016 0.000 0.000 0.000 -0.110 0.101 -0.022 0.000 0.000 0.000 0.016 -0.022 -0.041 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 0.044 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -0.138 0.169 -0.032 0.054 -0.060 0.016 0.169 -0.179 0.025 -0.060 0.072 -0.016 -0.032 0.025 -0.007 0.016 -0.016 -0.004 ----------------------------------- ----------------------------------- isotropic = -0.108 isotropic = 0.041 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- -0.012 -0.001 -0.001 -0.001 -0.006 -0.013 -0.001 -0.013 -0.052 ----------------------------------- isotropic = -0.023 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.055 -0.012 -0.002 ==== Principal Axis System: 0.023 0.994 0.103 0.256 0.094 -0.962 0.967 -0.048 0.252 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 25.793 5.627 0.828 5.627 27.451 2.355 0.828 2.355 23.086 ----------------------------------- isotropic = 25.443 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.537 22.928 32.866 ==== Principal Axis System: 0.640 -0.451 -0.622 -0.657 0.099 -0.748 0.399 0.887 -0.233 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(16) Atom input number in the ADF calculation: H(16) Internal NMR numbering of atoms: H(16) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 448.902 75.557 -41.863 0.000 0.000 0.000 75.557 73.970 -96.768 0.000 0.000 0.000 -41.863 -96.768 -91.877 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 143.665 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- -431.478 -66.870 33.491 -19.635 -4.985 7.805 -66.870 -57.600 93.127 -4.985 -24.051 5.096 33.491 93.127 77.160 7.805 5.096 10.000 ----------------------------------- ----------------------------------- isotropic = -137.306 isotropic = -11.229 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -2.210 3.703 -0.567 3.703 -7.681 1.455 -0.567 1.455 -4.717 ----------------------------------- isotropic = -4.869 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -10.006 -4.265 -0.336 ==== Principal Axis System: 0.428 -0.160 0.889 -0.858 0.235 0.456 0.282 0.959 0.036 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 25.234 -6.163 -4.373 0.000 0.000 0.000 -6.163 29.966 2.252 0.000 0.000 0.000 -4.373 2.252 34.711 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 29.971 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 25.234 -6.163 -4.373 -6.163 29.966 2.252 -4.373 2.252 34.711 ----------------------------------- isotropic = 29.971 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.573 30.379 38.959 ==== Principal Axis System: 0.842 0.286 -0.458 0.509 -0.702 0.498 0.179 0.653 0.736 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -0.156 0.043 -0.004 0.000 0.000 0.000 0.043 0.113 0.021 0.000 0.000 0.000 -0.004 0.021 -0.040 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -0.028 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- 0.267 -0.057 0.025 -0.082 0.038 -0.015 -0.057 -0.172 -0.001 0.038 0.070 -0.008 0.025 -0.001 0.019 -0.015 -0.008 0.002 ----------------------------------- ----------------------------------- isotropic = 0.038 isotropic = -0.003 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 0.029 0.023 0.005 0.023 0.011 0.012 0.005 0.012 -0.019 ----------------------------------- isotropic = 0.007 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.024 -0.003 0.047 ==== Principal Axis System: 0.074 0.596 -0.799 -0.364 -0.730 -0.578 0.928 -0.334 -0.164 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 23.053 -2.437 -4.935 -2.437 22.296 3.718 -4.935 3.718 29.975 ----------------------------------- isotropic = 25.108 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.141 20.994 34.189 ==== Principal Axis System: 0.784 0.435 -0.442 0.598 -0.722 0.349 0.167 0.538 0.826 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(17) Atom input number in the ADF calculation: H(17) Internal NMR numbering of atoms: H(17) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 137.355 125.445 -98.988 0.000 0.000 0.000 125.445 269.789 -38.958 0.000 0.000 0.000 -98.988 -38.958 -90.360 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 105.595 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- -112.189 -121.245 94.032 -27.988 0.208 4.853 -121.245 -257.998 30.891 0.208 -20.264 9.228 94.032 30.891 80.495 4.853 9.228 6.024 ----------------------------------- ----------------------------------- isotropic = -96.564 isotropic = -14.076 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -2.822 4.408 -0.103 4.408 -8.473 1.161 -0.103 1.161 -3.841 ----------------------------------- isotropic = -5.045 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -11.042 -3.746 -0.347 ==== Principal Axis System: 0.469 -0.191 0.862 -0.871 0.063 0.487 0.147 0.980 0.137 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 24.089 -6.069 0.962 0.000 0.000 0.000 -6.069 32.842 -5.693 0.000 0.000 0.000 0.962 -5.693 34.383 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 30.438 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 24.089 -6.069 0.962 -6.069 32.842 -5.693 0.962 -5.693 34.383 ----------------------------------- isotropic = 30.438 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.724 29.797 40.793 ==== Principal Axis System: 0.855 -0.430 0.290 0.497 0.521 -0.694 0.147 0.737 0.659 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 0.030 -0.044 0.041 0.000 0.000 0.000 -0.044 -0.137 0.002 0.000 0.000 0.000 0.041 0.002 -0.017 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -0.041 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -0.152 0.118 -0.047 0.096 -0.050 0.012 0.118 0.121 0.021 -0.050 -0.034 -0.014 -0.047 0.021 -0.005 0.012 -0.014 0.008 ----------------------------------- ----------------------------------- isotropic = -0.012 isotropic = 0.023 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- -0.027 0.024 0.006 0.024 -0.049 0.009 0.006 0.009 -0.013 ----------------------------------- isotropic = -0.030 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.065 -0.022 -0.002 ==== Principal Axis System: 0.516 -0.619 -0.592 -0.851 -0.292 -0.437 0.097 0.729 -0.677 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 21.241 -1.637 0.864 -1.637 24.319 -4.522 0.864 -4.522 30.529 ----------------------------------- isotropic = 25.363 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.361 22.620 33.108 ==== Principal Axis System: 0.829 0.544 0.129 0.534 -0.701 -0.473 0.167 -0.460 0.872 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(18) Atom input number in the ADF calculation: H(18) Internal NMR numbering of atoms: H(18) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 127.508 131.844 157.300 0.000 0.000 0.000 131.844 -102.898 -68.243 0.000 0.000 0.000 157.300 -68.243 -153.140 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -42.843 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- -130.798 -132.426 -142.148 -1.120 0.053 -13.568 -132.426 76.939 70.305 0.053 21.541 2.426 -142.148 70.305 148.626 -13.568 2.426 -1.487 ----------------------------------- ----------------------------------- isotropic = 31.589 isotropic = 6.311 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -4.410 -0.529 1.583 -0.529 -4.417 4.488 1.583 4.488 -6.001 ----------------------------------- isotropic = -4.943 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -10.187 -4.094 -0.547 ==== Principal Axis System: -0.261 0.951 -0.168 -0.607 -0.297 -0.737 0.750 0.091 -0.655 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 37.530 -3.170 -4.490 0.000 0.000 0.000 -3.170 25.564 -3.767 0.000 0.000 0.000 -4.490 -3.767 27.428 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 30.174 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 37.530 -3.170 -4.490 -3.170 25.564 -3.767 -4.490 -3.767 27.428 ----------------------------------- isotropic = 30.174 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.920 30.150 39.451 ==== Principal Axis System: -0.306 0.141 0.941 -0.717 -0.685 -0.131 -0.626 0.715 -0.311 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -0.032 -0.074 -0.031 0.000 0.000 0.000 -0.074 -0.110 0.066 0.000 0.000 0.000 -0.031 0.066 0.131 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -0.004 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- 0.045 0.137 0.044 -0.016 -0.043 -0.010 0.137 0.211 -0.061 -0.043 -0.083 0.024 0.044 -0.061 -0.203 -0.010 0.024 0.085 ----------------------------------- ----------------------------------- isotropic = 0.018 isotropic = -0.005 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- -0.004 0.020 0.003 0.020 0.018 0.028 0.003 0.028 0.013 ----------------------------------- isotropic = 0.009 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.022 -0.000 0.050 ==== Principal Axis System: 0.616 0.724 -0.310 -0.640 0.230 -0.733 0.460 -0.650 -0.605 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 33.116 -3.679 -2.903 -3.679 21.164 0.750 -2.903 0.750 21.441 ----------------------------------- isotropic = 25.240 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.116 20.777 34.829 ==== Principal Axis System: 0.292 0.181 0.939 0.951 -0.159 -0.265 0.101 0.971 -0.219 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(19) Atom input number in the ADF calculation: H(19) Internal NMR numbering of atoms: H(19) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 21.599 -16.172 117.284 0.000 0.000 0.000 -16.172 -288.147 -0.264 0.000 0.000 0.000 117.284 -0.264 117.479 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -49.689 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- -19.140 22.977 -105.178 -6.777 -7.625 -9.437 22.977 268.207 2.352 -7.625 15.738 2.505 -105.178 2.352 -136.549 -9.437 2.505 12.556 ----------------------------------- ----------------------------------- isotropic = 37.506 isotropic = 7.172 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -4.318 -0.820 2.669 -0.820 -4.203 4.593 2.669 4.593 -6.514 ----------------------------------- isotropic = -5.011 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -11.110 -3.601 -0.323 ==== Principal Axis System: -0.363 0.886 -0.288 -0.545 -0.452 -0.706 0.756 0.099 -0.647 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 29.633 -2.994 -0.522 0.000 0.000 0.000 -2.994 30.312 -9.409 0.000 0.000 0.000 -0.522 -9.409 31.557 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 30.501 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 29.633 -2.994 -0.522 -2.994 30.312 -9.409 -0.522 -9.409 31.557 ----------------------------------- isotropic = 30.501 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.764 30.114 40.624 ==== Principal Axis System: -0.280 0.948 0.154 -0.717 -0.099 -0.690 -0.639 -0.304 0.707 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -0.018 0.035 0.035 0.000 0.000 0.000 0.035 0.089 0.007 0.000 0.000 0.000 0.035 0.007 -0.224 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -0.051 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -0.016 -0.075 -0.035 0.015 0.035 0.023 -0.075 -0.183 0.025 0.035 0.062 -0.008 -0.035 0.025 0.326 0.023 -0.008 -0.139 ----------------------------------- ----------------------------------- isotropic = 0.042 isotropic = -0.021 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- -0.019 -0.006 0.023 -0.006 -0.032 0.025 0.023 0.025 -0.037 ----------------------------------- isotropic = -0.029 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.068 -0.020 0.000 ==== Principal Axis System: -0.406 0.648 -0.645 -0.553 -0.736 -0.391 0.728 -0.198 -0.657 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 25.296 -3.820 2.169 -3.820 26.078 -4.791 2.169 -4.791 25.006 ----------------------------------- isotropic = 25.460 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.433 23.115 32.832 ==== Principal Axis System: 0.293 0.816 0.498 0.726 0.149 -0.671 0.622 -0.558 0.549 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(20) Atom input number in the ADF calculation: H(20) Internal NMR numbering of atoms: H(20) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 170.570 -32.242 -8.766 0.000 0.000 0.000 -32.242 73.568 -127.978 0.000 0.000 0.000 -8.766 -127.978 93.760 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 112.633 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- -151.154 27.943 0.263 -28.355 3.489 5.793 27.943 -61.577 104.140 3.489 -15.483 21.769 0.263 104.140 -75.134 5.793 21.769 -20.677 ----------------------------------- ----------------------------------- isotropic = -95.955 isotropic = -21.505 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -8.938 -0.809 -2.711 -0.809 -3.491 -2.069 -2.711 -2.069 -2.051 ----------------------------------- isotropic = -4.827 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -10.202 -4.091 -0.187 ==== Principal Axis System: -0.908 0.358 -0.219 -0.220 -0.850 -0.479 -0.358 -0.386 0.850 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 35.020 -4.793 -0.785 0.000 0.000 0.000 -4.793 30.798 5.936 0.000 0.000 0.000 -0.785 5.936 24.822 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 30.213 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 35.020 -4.793 -0.785 -4.793 30.798 5.936 -0.785 5.936 24.822 ----------------------------------- isotropic = 30.213 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.894 30.406 39.340 ==== Principal Axis System: -0.144 0.664 0.734 -0.559 0.557 -0.614 0.816 0.499 -0.291 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 0.018 0.005 -0.030 0.000 0.000 0.000 0.005 0.040 -0.096 0.000 0.000 0.000 -0.030 -0.096 0.097 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 0.052 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -0.019 -0.028 0.049 -0.002 0.022 -0.024 -0.028 -0.085 0.145 0.022 0.048 -0.073 0.049 0.145 -0.175 -0.024 -0.073 0.099 ----------------------------------- ----------------------------------- isotropic = -0.093 isotropic = 0.048 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- -0.003 -0.001 -0.006 -0.001 0.003 -0.024 -0.006 -0.024 0.020 ----------------------------------- isotropic = 0.007 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.015 -0.002 0.037 ==== Principal Axis System: -0.336 0.936 -0.100 -0.755 -0.331 -0.566 -0.563 -0.115 0.818 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 26.079 -5.604 -3.501 -5.604 27.310 3.843 -3.501 3.843 22.791 ----------------------------------- isotropic = 25.393 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.503 21.060 34.617 ==== Principal Axis System: 0.320 0.723 0.612 -0.252 0.688 -0.681 0.913 -0.064 -0.402 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(21) Atom input number in the ADF calculation: H(21) Internal NMR numbering of atoms: H(21) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 219.967 -20.888 -96.779 0.000 0.000 0.000 -20.888 217.264 -280.786 0.000 0.000 0.000 -96.779 -280.786 305.003 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 247.411 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- -193.894 7.494 91.426 -36.379 12.755 2.881 7.494 -214.686 269.627 12.755 -5.237 9.496 91.426 269.627 -297.203 2.881 9.496 -9.796 ----------------------------------- ----------------------------------- isotropic = -235.261 isotropic = -17.137 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -10.306 -0.639 -2.472 -0.639 -2.659 -1.663 -2.472 -1.663 -1.997 ----------------------------------- isotropic = -4.987 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -11.121 -3.467 -0.373 ==== Principal Axis System: -0.951 0.258 -0.168 -0.127 -0.826 -0.549 -0.281 -0.501 0.819 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 34.561 3.131 4.844 0.000 0.000 0.000 3.131 30.602 7.021 0.000 0.000 0.000 4.844 7.021 26.511 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 30.558 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 34.561 3.131 4.844 3.131 30.602 7.021 4.844 7.021 26.511 ----------------------------------- isotropic = 30.558 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.903 30.014 40.757 ==== Principal Axis System: -0.168 0.724 -0.669 -0.542 -0.634 -0.551 0.823 -0.270 -0.499 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -0.119 -0.034 0.077 0.000 0.000 0.000 -0.034 -0.098 0.104 0.000 0.000 0.000 0.077 0.104 -0.149 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -0.122 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- 0.085 0.065 -0.127 -0.014 -0.027 0.041 0.065 0.165 -0.176 -0.027 -0.064 0.068 -0.127 -0.176 0.236 0.041 0.068 -0.090 ----------------------------------- ----------------------------------- isotropic = 0.162 isotropic = -0.056 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- -0.048 0.004 -0.009 0.004 0.002 -0.005 -0.009 -0.005 -0.003 ----------------------------------- isotropic = -0.016 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.050 -0.005 0.006 ==== Principal Axis System: -0.980 -0.122 -0.157 0.061 0.564 -0.823 -0.189 0.817 0.545 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 24.208 2.496 2.362 2.496 27.945 5.353 2.362 5.353 24.511 ----------------------------------- isotropic = 25.555 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.534 22.979 33.151 ==== Principal Axis System: -0.163 0.920 -0.357 -0.541 -0.386 -0.747 0.825 -0.071 -0.561 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(22) Atom input number in the ADF calculation: H(22) Internal NMR numbering of atoms: H(22) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 14.762 -233.587 -71.627 0.000 0.000 0.000 -233.587 59.524 -21.688 0.000 0.000 0.000 -71.627 -21.688 356.948 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 143.745 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- -15.715 227.347 70.550 0.012 6.868 2.354 227.347 -76.888 22.530 6.868 20.754 -1.231 70.550 22.530 -340.058 2.354 -1.231 -14.449 ----------------------------------- ----------------------------------- isotropic = -144.220 isotropic = 2.106 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -0.941 0.627 1.278 0.627 3.391 -0.389 1.278 -0.389 2.440 ----------------------------------- isotropic = 1.630 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -1.476 2.827 3.539 ==== Principal Axis System: 0.936 0.347 0.056 -0.146 0.239 0.960 -0.320 0.907 -0.275 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 31.574 5.138 -3.949 0.000 0.000 0.000 5.138 24.189 -2.885 0.000 0.000 0.000 -3.949 -2.885 26.166 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 27.310 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 31.574 5.138 -3.949 5.138 24.189 -2.885 -3.949 -2.885 26.166 ----------------------------------- isotropic = 27.310 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 21.358 24.091 36.480 ==== Principal Axis System: 0.358 0.490 -0.795 -0.901 -0.044 -0.432 -0.247 0.871 0.425 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 0.024 -0.019 0.091 0.000 0.000 0.000 -0.019 0.032 0.123 0.000 0.000 0.000 0.091 0.123 -0.388 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -0.110 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -0.023 -0.054 -0.092 -0.058 0.126 0.006 -0.054 -0.012 -0.140 0.126 -0.110 0.073 -0.092 -0.140 0.702 0.006 0.073 -0.251 ----------------------------------- ----------------------------------- isotropic = 0.222 isotropic = -0.140 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- -0.057 0.053 0.005 0.053 -0.090 0.056 0.005 0.056 0.063 ----------------------------------- isotropic = -0.028 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.138 -0.030 0.085 ==== Principal Axis System: 0.523 0.837 0.162 -0.824 0.448 0.346 0.217 -0.314 0.924 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 30.576 5.818 -2.666 5.818 27.489 -3.217 -2.666 -3.217 28.670 ----------------------------------- isotropic = 28.912 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 22.823 26.864 37.049 ==== Principal Axis System: 0.543 0.473 -0.694 -0.815 0.099 -0.570 -0.201 0.875 0.440 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(23) Atom input number in the ADF calculation: H(23) Internal NMR numbering of atoms: H(23) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 232.780 -145.665 29.423 0.000 0.000 0.000 -145.665 -184.646 -86.098 0.000 0.000 0.000 29.423 -86.098 240.770 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 96.301 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- -243.114 129.728 -31.394 11.175 17.537 3.890 129.728 163.660 105.789 17.537 24.460 -20.417 -31.394 105.789 -232.606 3.890 -20.417 -5.669 ----------------------------------- ----------------------------------- isotropic = -104.020 isotropic = 9.989 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- 0.841 1.601 1.920 1.601 3.474 -0.726 1.920 -0.726 2.496 ----------------------------------- isotropic = 2.270 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -1.086 3.632 4.265 ==== Principal Axis System: 0.791 0.342 0.507 -0.357 -0.415 0.837 -0.496 0.843 0.207 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 24.001 -1.140 -0.953 0.000 0.000 0.000 -1.140 29.885 -1.957 0.000 0.000 0.000 -0.953 -1.957 25.798 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 26.561 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 24.001 -1.140 -0.953 -1.140 29.885 -1.957 -0.953 -1.957 25.798 ----------------------------------- isotropic = 26.561 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 23.058 25.878 30.748 ==== Principal Axis System: 0.828 -0.550 0.108 0.278 0.235 -0.931 0.487 0.802 0.347 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -0.144 -0.046 -0.033 0.000 0.000 0.000 -0.046 0.043 0.109 0.000 0.000 0.000 -0.033 0.109 -0.072 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -0.058 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- 0.247 0.068 0.014 -0.107 -0.010 0.007 0.068 -0.041 -0.161 -0.010 -0.008 0.065 0.014 -0.161 0.159 0.007 0.065 -0.053 ----------------------------------- ----------------------------------- isotropic = 0.122 isotropic = -0.056 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- -0.004 0.011 -0.013 0.011 -0.007 0.013 -0.013 0.013 0.034 ----------------------------------- isotropic = 0.008 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.022 0.006 0.040 ==== Principal Axis System: 0.636 0.739 -0.223 -0.707 0.674 0.216 0.309 0.020 0.951 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 24.838 0.472 0.953 0.472 33.353 -2.670 0.953 -2.670 28.328 ----------------------------------- isotropic = 28.839 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 24.426 27.585 34.507 ==== Principal Axis System: 0.933 0.361 -0.006 -0.148 0.367 -0.918 -0.329 0.857 0.396 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(24) Atom input number in the ADF calculation: H(24) Internal NMR numbering of atoms: H(24) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -390.231 85.350 20.961 0.000 0.000 0.000 85.350 -104.165 207.659 0.000 0.000 0.000 20.961 207.659 -198.440 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -230.945 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 372.927 -75.841 -24.791 19.127 -8.610 5.429 -75.841 114.772 -201.163 -8.610 -7.670 -7.978 -24.791 -201.163 185.122 5.429 -7.978 13.852 ----------------------------------- ----------------------------------- isotropic = 224.274 isotropic = 8.436 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- 1.823 0.899 1.598 0.899 2.938 -1.482 1.598 -1.482 0.534 ----------------------------------- isotropic = 1.765 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -1.259 2.893 3.660 ==== Principal Axis System: -0.511 0.850 0.127 0.381 0.091 0.920 0.770 0.518 -0.371 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 24.207 -4.404 -0.799 0.000 0.000 0.000 -4.404 32.013 5.104 0.000 0.000 0.000 -0.799 5.104 25.387 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 27.203 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 24.207 -4.404 -0.799 -4.404 32.013 5.104 -0.799 5.104 25.387 ----------------------------------- isotropic = 27.203 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 21.334 23.976 36.298 ==== Principal Axis System: 0.660 0.672 0.335 0.528 -0.098 -0.844 -0.534 0.734 -0.419 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 0.194 -0.270 0.138 0.000 0.000 0.000 -0.270 0.036 0.078 0.000 0.000 0.000 0.138 0.078 -0.180 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 0.017 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -0.252 0.358 -0.063 0.125 -0.085 -0.027 0.358 -0.173 0.071 -0.085 0.078 -0.090 -0.063 0.071 -0.029 -0.027 -0.090 0.102 ----------------------------------- ----------------------------------- isotropic = -0.151 isotropic = 0.101 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 0.067 0.004 0.048 0.004 -0.059 0.059 0.048 0.059 -0.108 ----------------------------------- isotropic = -0.033 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.154 -0.028 0.082 ==== Principal Axis System: -0.175 0.266 -0.948 -0.513 -0.846 -0.143 0.840 -0.461 -0.285 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 26.097 -3.501 0.847 -3.501 34.892 3.680 0.847 3.680 25.814 ----------------------------------- isotropic = 28.934 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 22.940 26.810 37.052 ==== Principal Axis System: -0.617 0.738 0.272 -0.391 0.013 -0.920 0.683 0.674 -0.281 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(25) Atom input number in the ADF calculation: H(25) Internal NMR numbering of atoms: H(25) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -116.661 124.097 10.777 0.000 0.000 0.000 124.097 97.556 116.515 0.000 0.000 0.000 10.777 116.515 -310.761 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -109.955 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 83.891 -122.262 -11.742 34.091 -0.936 3.341 -122.262 -83.945 -106.730 -0.936 -9.457 -10.356 -11.742 -106.730 303.439 3.341 -10.356 9.500 ----------------------------------- ----------------------------------- isotropic = 101.128 isotropic = 11.378 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- 1.321 0.900 2.376 0.900 4.154 -0.570 2.376 -0.570 2.178 ----------------------------------- isotropic = 2.551 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.886 4.097 4.442 ==== Principal Axis System: 0.755 0.502 0.422 -0.205 -0.430 0.879 -0.623 0.750 0.222 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 25.910 0.152 -1.223 0.000 0.000 0.000 0.152 28.372 -3.312 0.000 0.000 0.000 -1.223 -3.312 24.951 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 26.411 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 25.910 0.152 -1.223 0.152 28.372 -3.312 -1.223 -3.312 24.951 ----------------------------------- isotropic = 26.411 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 22.642 26.071 30.520 ==== Principal Axis System: 0.289 0.942 -0.168 0.473 -0.294 -0.831 0.832 -0.161 0.531 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -0.081 -0.048 0.028 0.000 0.000 0.000 -0.048 -0.100 -0.016 0.000 0.000 0.000 0.028 -0.016 0.036 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -0.048 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- 0.144 0.078 -0.027 -0.025 -0.039 0.005 0.078 0.099 0.057 -0.039 0.003 -0.030 -0.027 0.057 -0.108 0.005 -0.030 0.056 ----------------------------------- ----------------------------------- isotropic = 0.045 isotropic = 0.011 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 0.038 -0.010 0.006 -0.010 0.002 0.011 0.006 0.011 -0.017 ----------------------------------- isotropic = 0.008 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.023 0.006 0.041 ==== Principal Axis System: -0.159 -0.170 0.972 -0.434 -0.873 -0.224 0.887 -0.457 0.065 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 27.269 1.043 1.159 1.043 32.528 -3.871 1.159 -3.871 27.112 ----------------------------------- isotropic = 28.970 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 24.319 28.024 34.566 ==== Principal Axis System: -0.457 0.888 -0.055 0.426 0.164 -0.890 0.781 0.430 0.453 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(26) Atom input number in the ADF calculation: H(26) Internal NMR numbering of atoms: H(26) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 101.564 -215.795 -210.113 0.000 0.000 0.000 -215.795 306.944 -76.113 0.000 0.000 0.000 -210.113 -76.113 366.914 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 258.474 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- -112.390 198.870 199.764 12.570 16.209 9.576 198.870 -288.128 82.680 16.209 -16.933 -7.285 199.764 82.680 -360.850 9.576 -7.285 -4.061 ----------------------------------- ----------------------------------- isotropic = -253.789 isotropic = -2.808 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- 1.745 -0.716 -0.773 -0.716 1.882 -0.718 -0.773 -0.718 2.003 ----------------------------------- isotropic = 1.877 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 0.400 2.533 2.698 ==== Principal Axis System: -0.616 0.698 -0.366 -0.564 -0.715 -0.413 -0.550 -0.049 0.834 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 35.243 3.179 2.011 0.000 0.000 0.000 3.179 24.946 -0.158 0.000 0.000 0.000 2.011 -0.158 21.290 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 27.160 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 35.243 3.179 2.011 3.179 24.946 -0.158 2.011 -0.158 21.290 ----------------------------------- isotropic = 27.160 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.899 24.197 36.383 ==== Principal Axis System: -0.175 -0.234 0.956 0.175 0.948 0.264 0.969 -0.214 0.125 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -0.177 0.077 0.185 0.000 0.000 0.000 0.077 -0.121 -0.140 0.000 0.000 0.000 0.185 -0.140 -0.049 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -0.115 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- 0.162 -0.086 -0.183 -0.043 0.026 0.063 -0.086 0.275 -0.101 0.026 -0.120 0.100 -0.183 -0.101 0.330 0.063 0.100 -0.207 ----------------------------------- ----------------------------------- isotropic = 0.256 isotropic = -0.123 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- -0.058 0.017 0.065 0.017 0.034 -0.141 0.065 -0.141 0.075 ----------------------------------- isotropic = 0.017 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.132 -0.019 0.202 ==== Principal Axis System: 0.619 0.772 0.148 -0.545 0.558 -0.626 -0.566 0.306 0.766 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 36.930 2.480 1.303 2.480 26.863 -1.017 1.303 -1.017 23.368 ----------------------------------- isotropic = 29.054 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 22.818 26.759 37.585 ==== Principal Axis System: -0.143 0.180 0.973 0.323 -0.921 0.218 0.935 0.346 0.074 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(27) Atom input number in the ADF calculation: H(27) Internal NMR numbering of atoms: H(27) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -331.307 -92.735 -21.880 0.000 0.000 0.000 -92.735 -13.758 101.697 0.000 0.000 0.000 -21.880 101.697 78.407 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -88.886 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 342.003 76.816 2.712 -8.113 15.570 18.872 76.816 40.991 -109.896 15.570 -24.469 6.590 2.712 -109.896 -61.228 18.872 6.590 -17.460 ----------------------------------- ----------------------------------- isotropic = 107.255 isotropic = -16.681 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- 2.582 -0.349 -0.296 -0.349 2.764 -1.609 -0.296 -1.609 -0.281 ----------------------------------- isotropic = 1.688 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -1.020 2.582 3.504 ==== Principal Axis System: 0.113 0.968 0.225 0.398 0.163 -0.903 0.911 -0.192 0.366 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 28.090 -2.322 -2.469 0.000 0.000 0.000 -2.322 25.117 2.168 0.000 0.000 0.000 -2.469 2.168 27.728 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 26.978 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 28.090 -2.322 -2.469 -2.322 25.117 2.168 -2.469 2.168 27.728 ----------------------------------- isotropic = 26.978 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 23.624 25.433 31.878 ==== Principal Axis System: 0.309 0.682 0.663 0.905 0.003 -0.425 -0.292 0.731 -0.616 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 0.438 -0.110 -0.082 0.000 0.000 0.000 -0.110 0.163 -0.280 0.000 0.000 0.000 -0.082 -0.280 0.267 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 0.290 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -0.601 0.098 0.157 0.180 0.003 -0.052 0.098 -0.204 0.305 0.003 0.056 -0.083 0.157 0.305 -0.235 -0.052 -0.083 0.023 ----------------------------------- ----------------------------------- isotropic = -0.347 isotropic = 0.086 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 0.018 -0.009 0.023 -0.009 0.015 -0.059 0.023 -0.059 0.055 ----------------------------------- isotropic = 0.029 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.028 0.012 0.104 ==== Principal Axis System: 0.157 0.950 0.270 -0.784 0.286 -0.551 -0.601 -0.125 0.789 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 30.690 -2.681 -2.741 -2.681 27.897 0.500 -2.741 0.500 27.502 ----------------------------------- isotropic = 28.696 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 25.395 27.217 33.477 ==== Principal Axis System: 0.584 0.070 0.809 0.497 0.756 -0.425 0.642 -0.650 -0.407 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(28) Atom input number in the ADF calculation: H(28) Internal NMR numbering of atoms: H(28) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -159.141 -115.719 66.935 0.000 0.000 0.000 -115.719 -249.419 73.046 0.000 0.000 0.000 66.935 73.046 181.811 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -75.583 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 152.064 97.793 -69.566 9.478 18.263 2.381 97.793 244.878 -63.785 18.263 5.615 -8.212 -69.566 -63.785 -171.532 2.381 -8.212 -8.556 ----------------------------------- ----------------------------------- isotropic = 75.137 isotropic = 2.179 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- 2.401 0.337 -0.249 0.337 1.074 1.049 -0.249 1.049 1.723 ----------------------------------- isotropic = 1.733 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 0.220 2.481 2.497 ==== Principal Axis System: 0.189 0.981 -0.040 -0.790 0.176 0.587 0.583 -0.079 0.809 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 24.984 2.979 -2.683 0.000 0.000 0.000 2.979 24.715 -5.802 0.000 0.000 0.000 -2.683 -5.802 31.897 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 27.199 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 24.984 2.979 -2.683 2.979 24.715 -5.802 -2.683 -5.802 31.897 ----------------------------------- isotropic = 27.199 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.929 24.264 36.402 ==== Principal Axis System: 0.390 0.864 -0.318 -0.850 0.205 -0.485 -0.354 0.460 0.814 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -0.063 0.418 0.062 0.000 0.000 0.000 0.418 0.036 -0.189 0.000 0.000 0.000 0.062 -0.189 -0.074 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -0.033 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -0.032 -0.343 0.082 0.021 0.040 -0.049 -0.343 -0.091 0.355 0.040 0.177 -0.078 0.082 0.355 0.197 -0.049 -0.078 -0.091 ----------------------------------- ----------------------------------- isotropic = 0.025 isotropic = 0.036 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- -0.073 0.115 0.095 0.115 0.122 0.089 0.095 0.089 0.032 ----------------------------------- isotropic = 0.027 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.145 -0.019 0.245 ==== Principal Axis System: 0.898 0.124 -0.423 -0.272 -0.597 -0.754 -0.346 0.792 -0.503 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 27.312 3.431 -2.837 3.431 25.911 -4.665 -2.837 -4.665 33.653 ----------------------------------- isotropic = 28.959 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 22.665 26.731 37.480 ==== Principal Axis System: 0.481 -0.792 -0.376 -0.845 -0.304 -0.440 -0.235 -0.529 0.815 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(29) Atom input number in the ADF calculation: H(29) Internal NMR numbering of atoms: H(29) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -307.728 -71.592 -29.268 0.000 0.000 0.000 -71.592 -79.164 128.186 0.000 0.000 0.000 -29.268 128.186 53.445 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -111.149 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 309.590 58.039 26.971 0.694 15.064 2.608 58.039 60.692 -125.676 15.064 18.052 -2.293 26.971 -125.676 -31.880 2.608 -2.293 -18.789 ----------------------------------- ----------------------------------- isotropic = 112.801 isotropic = -0.014 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- 2.556 1.512 0.311 1.512 -0.420 0.218 0.311 0.218 2.776 ----------------------------------- isotropic = 1.637 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -1.055 2.560 3.407 ==== Principal Axis System: 0.385 -0.476 -0.791 -0.923 -0.178 -0.341 0.021 0.861 -0.508 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 29.360 -1.937 -3.245 0.000 0.000 0.000 -1.937 26.345 1.003 0.000 0.000 0.000 -3.245 1.003 25.115 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 26.940 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 29.360 -1.937 -3.245 -1.937 26.345 1.003 -3.245 1.003 25.115 ----------------------------------- isotropic = 26.940 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 23.359 25.499 31.962 ==== Principal Axis System: 0.480 0.310 0.821 0.016 0.932 -0.362 0.877 -0.187 -0.442 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 0.238 0.118 0.039 0.000 0.000 0.000 0.118 -0.353 -0.043 0.000 0.000 0.000 0.039 -0.043 0.064 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -0.017 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -0.386 -0.084 -0.006 0.155 0.026 -0.018 -0.084 0.524 0.142 0.026 -0.098 -0.063 -0.006 0.142 -0.086 -0.018 -0.063 0.048 ----------------------------------- ----------------------------------- isotropic = 0.017 isotropic = 0.035 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 0.007 0.060 0.015 0.060 0.074 0.035 0.015 0.035 0.026 ----------------------------------- isotropic = 0.036 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.029 0.012 0.124 ==== Principal Axis System: 0.838 -0.290 -0.462 -0.532 -0.249 -0.810 0.120 0.924 -0.363 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 31.922 -0.365 -2.920 -0.365 25.999 1.257 -2.920 1.257 27.918 ----------------------------------- isotropic = 28.613 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 25.168 27.100 33.571 ==== Principal Axis System: -0.209 0.445 0.871 0.787 0.605 -0.121 -0.581 0.660 -0.477 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(30) Atom input number in the ADF calculation: H(30) Internal NMR numbering of atoms: H(30) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -154.475 42.929 -143.324 0.000 0.000 0.000 42.929 219.833 135.261 0.000 0.000 0.000 -143.324 135.261 -52.284 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 4.358 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 127.126 -49.313 144.086 29.886 6.643 -1.000 -49.313 -216.777 -117.650 6.643 -1.884 -16.598 144.086 -117.650 40.901 -1.000 -16.598 13.032 ----------------------------------- ----------------------------------- isotropic = -16.250 isotropic = 13.678 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- 2.537 0.259 -0.238 0.259 1.171 1.013 -0.238 1.013 1.649 ----------------------------------- isotropic = 1.786 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 0.314 2.447 2.597 ==== Principal Axis System: 0.156 0.167 0.974 -0.773 0.634 0.015 0.614 0.755 -0.228 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 26.295 -6.553 2.411 0.000 0.000 0.000 -6.553 31.512 -0.857 0.000 0.000 0.000 2.411 -0.857 23.665 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 27.157 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 26.295 -6.553 2.411 -6.553 31.512 -0.857 2.411 -0.857 23.665 ----------------------------------- isotropic = 27.157 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.919 24.255 36.298 ==== Principal Axis System: 0.743 0.353 0.568 0.418 0.418 -0.807 -0.522 0.837 0.163 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 0.248 0.266 -0.049 0.000 0.000 0.000 0.266 -0.221 -0.107 0.000 0.000 0.000 -0.049 -0.107 0.064 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 0.030 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -0.212 -0.131 0.121 0.005 -0.018 0.031 -0.131 0.486 0.157 -0.018 -0.192 -0.011 0.121 0.157 -0.148 0.031 -0.011 0.019 ----------------------------------- ----------------------------------- isotropic = 0.042 isotropic = -0.056 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 0.041 0.116 0.103 0.116 0.074 0.039 0.103 0.039 -0.064 ----------------------------------- isotropic = 0.017 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.133 -0.027 0.211 ==== Principal Axis System: -0.590 0.458 -0.665 0.184 -0.726 -0.663 0.786 0.513 -0.344 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 28.873 -6.178 2.276 -6.178 32.757 0.195 2.276 0.195 25.250 ----------------------------------- isotropic = 28.960 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 22.754 26.716 37.410 ==== Principal Axis System: -0.655 0.458 0.601 -0.417 0.444 -0.793 0.630 0.770 0.100 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(31) Atom input number in the ADF calculation: H(31) Internal NMR numbering of atoms: H(31) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -333.574 -39.737 -49.094 0.000 0.000 0.000 -39.737 -4.712 103.198 0.000 0.000 0.000 -49.094 103.198 63.403 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -91.628 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 311.178 44.029 45.467 24.516 -5.139 5.017 44.029 10.171 -88.395 -5.139 -3.989 -13.176 45.467 -88.395 -78.019 5.017 -13.176 15.944 ----------------------------------- ----------------------------------- isotropic = 81.110 isotropic = 12.157 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- 2.120 -0.847 1.390 -0.847 1.471 1.627 1.390 1.627 1.328 ----------------------------------- isotropic = 1.639 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -1.038 2.662 3.294 ==== Principal Axis System: -0.453 0.673 0.585 -0.588 -0.719 0.371 0.670 -0.176 0.721 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 27.750 -0.741 -4.064 0.000 0.000 0.000 -0.741 25.632 0.928 0.000 0.000 0.000 -4.064 0.928 27.419 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 26.934 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 27.750 -0.741 -4.064 -0.741 25.632 0.928 -4.064 0.928 27.419 ----------------------------------- isotropic = 26.934 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 23.505 25.422 31.874 ==== Principal Axis System: 0.682 0.189 0.706 -0.079 0.979 -0.185 0.727 -0.070 -0.683 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 0.226 0.220 -0.058 0.000 0.000 0.000 0.220 0.279 -0.155 0.000 0.000 0.000 -0.058 -0.155 -0.153 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 0.117 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -0.268 -0.253 0.077 0.086 0.076 0.007 -0.253 -0.217 0.234 0.076 0.006 -0.053 0.077 0.234 0.230 0.007 -0.053 -0.096 ----------------------------------- ----------------------------------- isotropic = -0.085 isotropic = -0.001 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 0.044 0.044 0.026 0.044 0.068 0.026 0.026 0.026 -0.019 ----------------------------------- isotropic = 0.031 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.030 0.011 0.112 ==== Principal Axis System: -0.256 0.761 -0.597 -0.140 -0.640 -0.756 0.956 0.110 -0.270 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 29.914 -1.545 -2.648 -1.545 27.170 2.581 -2.648 2.581 28.727 ----------------------------------- isotropic = 28.604 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 25.214 27.243 33.355 ==== Principal Axis System: 0.112 0.739 0.664 -0.758 0.496 -0.423 0.642 0.456 -0.616 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(32) Atom input number in the ADF calculation: H(32) Internal NMR numbering of atoms: H(32) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -480.178 88.874 106.749 0.000 0.000 0.000 88.874 -300.421 194.028 0.000 0.000 0.000 106.749 194.028 -216.462 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -332.353 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 447.554 -96.596 -103.934 34.359 6.883 -3.496 -96.596 288.256 -180.281 6.883 13.975 -14.515 -103.934 -180.281 211.684 -3.496 -14.515 6.651 ----------------------------------- ----------------------------------- isotropic = 315.831 isotropic = 18.328 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- 1.736 -0.839 -0.681 -0.839 1.810 -0.768 -0.681 -0.768 1.872 ----------------------------------- isotropic = 1.806 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 0.276 2.488 2.653 ==== Principal Axis System: -0.594 -0.687 0.419 -0.596 0.026 -0.803 -0.540 0.727 0.425 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 21.110 1.174 -0.038 0.000 0.000 0.000 1.174 28.523 5.935 0.000 0.000 0.000 -0.038 5.935 31.999 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 27.211 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 21.110 1.174 -0.038 1.174 28.523 5.935 -0.038 5.935 31.999 ----------------------------------- isotropic = 27.211 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.798 24.359 36.475 ==== Principal Axis System: 0.959 -0.281 0.044 -0.250 -0.759 0.602 0.136 0.588 0.797 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 0.070 -0.084 0.045 0.000 0.000 0.000 -0.084 0.130 -0.128 0.000 0.000 0.000 0.045 -0.128 0.088 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 0.096 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -0.244 0.128 0.056 0.122 -0.099 0.014 0.128 -0.164 0.102 -0.099 0.120 -0.079 0.056 0.102 -0.111 0.014 -0.079 0.058 ----------------------------------- ----------------------------------- isotropic = -0.173 isotropic = 0.100 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- -0.053 -0.054 0.114 -0.054 0.086 -0.105 0.114 -0.105 0.036 ----------------------------------- isotropic = 0.023 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.132 -0.017 0.218 ==== Principal Axis System: 0.797 0.454 0.398 -0.090 0.741 -0.666 -0.597 0.495 0.631 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 22.792 0.281 -0.605 0.281 30.419 5.062 -0.605 5.062 33.907 ----------------------------------- isotropic = 29.039 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 22.703 26.891 37.524 ==== Principal Axis System: 0.990 -0.140 -0.022 -0.101 -0.809 0.579 0.099 0.571 0.815 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(33) Atom input number in the ADF calculation: H(33) Internal NMR numbering of atoms: H(33) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -319.170 -57.565 -41.015 0.000 0.000 0.000 -57.565 -52.744 127.336 0.000 0.000 0.000 -41.015 127.336 28.565 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -114.450 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 283.977 62.763 47.054 34.343 -5.588 -7.071 62.763 21.845 -115.584 -5.588 34.081 -12.257 47.054 -115.584 -44.316 -7.071 -12.257 18.280 ----------------------------------- ----------------------------------- isotropic = 87.169 isotropic = 28.901 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -0.850 -0.390 -1.032 -0.390 3.182 -0.505 -1.032 -0.505 2.529 ----------------------------------- isotropic = 1.620 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -1.201 2.597 3.464 ==== Principal Axis System: -0.953 -0.300 -0.045 -0.117 0.502 -0.857 -0.280 0.812 0.513 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 30.132 -0.729 -2.818 0.000 0.000 0.000 -0.729 23.764 0.705 0.000 0.000 0.000 -2.818 0.705 26.948 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 26.948 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 30.132 -0.729 -2.818 -0.729 23.764 0.705 -2.818 0.705 26.948 ----------------------------------- isotropic = 26.948 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 23.610 25.337 31.896 ==== Principal Axis System: 0.032 0.517 0.855 0.983 0.139 -0.120 -0.181 0.844 -0.504 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -0.109 0.175 0.136 0.000 0.000 0.000 0.175 -0.202 0.026 0.000 0.000 0.000 0.136 0.026 -0.315 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -0.209 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- 0.109 -0.280 -0.129 -0.001 0.066 0.031 -0.280 0.328 -0.049 0.066 -0.088 -0.016 -0.129 -0.049 0.466 0.031 -0.016 -0.087 ----------------------------------- ----------------------------------- isotropic = 0.301 isotropic = -0.059 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- -0.001 -0.038 0.038 -0.038 0.038 -0.038 0.038 -0.038 0.065 ----------------------------------- isotropic = 0.034 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.026 0.012 0.116 ==== Principal Axis System: 0.892 -0.181 0.415 0.406 0.726 -0.555 -0.201 0.663 0.721 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 29.281 -1.157 -3.812 -1.157 26.983 0.161 -3.812 0.161 29.541 ----------------------------------- isotropic = 28.602 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 25.274 27.172 33.359 ==== Principal Axis System: 0.688 -0.201 0.697 0.409 0.901 -0.144 0.599 -0.385 -0.702 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(34) Atom input number in the ADF calculation: H(34) Internal NMR numbering of atoms: H(34) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -37.619 -88.741 -220.291 0.000 0.000 0.000 -88.741 376.695 41.068 0.000 0.000 0.000 -220.291 41.068 144.337 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 161.138 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 47.372 68.477 206.986 -8.966 22.288 14.774 68.477 -350.046 -44.797 22.288 -25.396 2.914 206.986 -44.797 -123.967 14.774 2.914 -17.845 ----------------------------------- ----------------------------------- isotropic = -142.214 isotropic = -17.403 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- 0.786 2.024 1.469 2.024 1.253 -0.816 1.469 -0.816 2.525 ----------------------------------- isotropic = 1.521 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -1.664 2.767 3.461 ==== Principal Axis System: 0.713 0.312 0.628 -0.597 0.739 0.312 -0.366 -0.597 0.713 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 34.655 -3.888 2.054 0.000 0.000 0.000 -3.888 25.506 -1.142 0.000 0.000 0.000 2.054 -1.142 21.852 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 27.338 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 34.655 -3.888 2.054 -3.888 25.506 -1.142 2.054 -1.142 21.852 ----------------------------------- isotropic = 27.338 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 21.434 24.126 36.454 ==== Principal Axis System: -0.099 0.366 0.925 0.180 0.921 -0.345 0.979 -0.132 0.157 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 0.072 -0.218 0.155 0.000 0.000 0.000 -0.218 -0.144 0.115 0.000 0.000 0.000 0.155 0.115 -0.423 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -0.165 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -0.115 0.384 -0.267 0.047 -0.140 0.068 0.384 0.324 -0.322 -0.140 -0.192 0.106 -0.267 -0.322 0.430 0.068 0.106 -0.060 ----------------------------------- ----------------------------------- isotropic = 0.213 isotropic = -0.069 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 0.003 0.026 -0.045 0.026 -0.012 -0.101 -0.045 -0.101 -0.053 ----------------------------------- isotropic = -0.021 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.138 -0.020 0.096 ==== Principal Axis System: 0.135 0.873 -0.468 0.602 -0.448 -0.661 0.787 0.193 0.586 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 35.445 -1.837 3.479 -1.837 26.747 -2.059 3.479 -2.059 24.325 ----------------------------------- isotropic = 28.839 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 22.728 26.805 36.984 ==== Principal Axis System: -0.194 0.314 0.929 0.376 0.899 -0.226 0.906 -0.306 0.292 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(35) Atom input number in the ADF calculation: H(35) Internal NMR numbering of atoms: H(35) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 340.894 -167.350 -197.026 0.000 0.000 0.000 -167.350 456.046 -167.993 0.000 0.000 0.000 -197.026 -167.993 146.509 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 314.483 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- -358.770 140.908 184.461 19.429 27.691 14.754 140.908 -434.185 171.738 27.691 -18.482 -5.037 184.461 171.738 -118.217 14.754 -5.037 -26.009 ----------------------------------- ----------------------------------- isotropic = -303.724 isotropic = -8.354 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- 1.552 1.249 2.190 1.249 3.379 -1.292 2.190 -1.292 2.283 ----------------------------------- isotropic = 2.405 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -1.029 3.955 4.288 ==== Principal Axis System: 0.698 0.652 0.294 -0.376 0.684 -0.624 -0.609 0.325 0.724 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 26.885 1.618 2.001 0.000 0.000 0.000 1.618 24.443 2.347 0.000 0.000 0.000 2.001 2.347 28.584 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 26.637 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 26.885 1.618 2.001 1.618 24.443 2.347 2.001 2.347 28.584 ----------------------------------- isotropic = 26.637 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 23.226 25.561 31.124 ==== Principal Axis System: 0.234 0.827 0.511 -0.920 0.018 0.392 0.315 -0.562 0.765 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -0.325 0.102 0.023 0.000 0.000 0.000 0.102 -0.219 0.069 0.000 0.000 0.000 0.023 0.069 0.011 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -0.178 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- 0.461 -0.134 -0.045 -0.116 0.036 0.015 -0.134 0.347 -0.118 0.036 -0.135 0.030 -0.045 -0.118 -0.045 0.015 0.030 0.033 ----------------------------------- ----------------------------------- isotropic = 0.254 isotropic = -0.073 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 0.020 0.004 -0.007 0.004 -0.007 -0.018 -0.007 -0.018 -0.001 ----------------------------------- isotropic = 0.004 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.022 0.009 0.025 ==== Principal Axis System: -0.030 0.563 0.826 -0.759 -0.551 0.348 -0.651 0.616 -0.444 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 28.457 2.871 4.185 2.871 27.814 1.037 4.185 1.037 30.865 ----------------------------------- isotropic = 29.045 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 24.318 27.852 34.967 ==== Principal Axis System: 0.761 -0.217 0.611 -0.505 -0.790 0.348 -0.407 0.573 0.711 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(36) Atom input number in the ADF calculation: H(36) Internal NMR numbering of atoms: H(36) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 293.276 -194.278 -133.941 0.000 0.000 0.000 -194.278 171.947 -187.193 0.000 0.000 0.000 -133.941 -187.193 403.659 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 289.627 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- -275.512 186.435 119.574 -19.047 5.302 15.282 186.435 -159.082 175.329 5.302 -11.347 12.827 119.574 175.329 -375.237 15.282 12.827 -23.956 ----------------------------------- ----------------------------------- isotropic = -269.944 isotropic = -18.117 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -1.283 -2.541 0.914 -2.541 1.518 0.962 0.914 0.962 4.466 ----------------------------------- isotropic = 1.567 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -3.003 2.946 4.758 ==== Principal Axis System: -0.843 0.536 0.038 -0.510 -0.821 0.257 0.169 0.197 0.966 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 28.718 6.787 -0.732 0.000 0.000 0.000 6.787 30.600 3.018 0.000 0.000 0.000 -0.732 3.018 21.603 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 26.973 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 28.718 6.787 -0.732 6.787 30.600 3.018 -0.732 3.018 21.603 ----------------------------------- isotropic = 26.973 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 19.482 24.708 36.730 ==== Principal Axis System: 0.401 -0.660 0.635 -0.460 0.455 0.763 0.793 0.598 0.121 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -0.051 0.280 -0.123 0.000 0.000 0.000 0.280 -0.229 0.146 0.000 0.000 0.000 -0.123 0.146 -0.396 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -0.225 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- 0.155 -0.426 0.108 -0.035 0.108 -0.031 -0.426 0.274 -0.034 0.108 -0.048 -0.031 0.108 -0.034 0.118 -0.031 -0.031 0.009 ----------------------------------- ----------------------------------- isotropic = 0.182 isotropic = -0.025 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 0.068 -0.038 -0.046 -0.038 -0.003 0.081 -0.046 0.081 -0.269 ----------------------------------- isotropic = -0.068 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.295 -0.009 0.101 ==== Principal Axis System: 0.096 0.511 0.854 -0.256 0.842 -0.475 0.962 0.173 -0.212 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 27.503 4.208 0.136 4.208 32.115 4.061 0.136 4.061 25.800 ----------------------------------- isotropic = 28.473 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 22.904 26.605 35.908 ==== Principal Axis System: 0.460 0.780 -0.425 -0.526 -0.147 -0.838 0.716 -0.609 -0.342 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(37) Atom input number in the ADF calculation: H(37) Internal NMR numbering of atoms: H(37) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 392.002 -76.235 -193.851 0.000 0.000 0.000 -76.235 359.782 -166.264 0.000 0.000 0.000 -193.851 -166.264 80.557 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 277.447 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- -365.955 57.860 182.814 -25.054 19.144 9.389 57.860 -340.478 157.247 19.144 -16.989 11.690 182.814 157.247 -62.601 9.389 11.690 -15.374 ----------------------------------- ----------------------------------- isotropic = -256.344 isotropic = -19.139 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- 0.993 0.768 -1.648 0.768 2.315 2.673 -1.648 2.673 2.583 ----------------------------------- isotropic = 1.964 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -1.439 2.086 5.244 ==== Principal Axis System: 0.581 0.795 -0.175 -0.548 0.541 0.638 0.602 -0.275 0.750 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 22.539 0.083 3.800 0.000 0.000 0.000 0.083 27.076 -0.104 0.000 0.000 0.000 3.800 -0.104 29.081 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 26.232 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 22.539 0.083 3.800 0.083 27.076 -0.104 3.800 -0.104 29.081 ----------------------------------- isotropic = 26.232 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.794 27.078 30.825 ==== Principal Axis System: 0.909 0.024 0.417 -0.019 1.000 -0.016 -0.417 0.007 0.909 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -0.094 -0.117 0.107 0.000 0.000 0.000 -0.117 -0.158 0.068 0.000 0.000 0.000 0.107 0.068 0.037 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -0.072 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- 0.151 0.116 -0.137 -0.028 -0.021 0.050 0.116 0.296 -0.065 -0.021 -0.102 0.014 -0.137 -0.065 -0.075 0.050 0.014 0.014 ----------------------------------- ----------------------------------- isotropic = 0.124 isotropic = -0.038 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 0.029 -0.022 0.020 -0.022 0.037 0.017 0.020 0.017 -0.025 ----------------------------------- isotropic = 0.014 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.038 0.024 0.055 ==== Principal Axis System: -0.360 -0.673 0.646 -0.301 -0.572 -0.763 0.883 -0.469 0.003 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 23.562 0.829 2.173 0.829 29.428 2.586 2.173 2.586 31.639 ----------------------------------- isotropic = 28.210 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 23.009 27.771 33.849 ==== Principal Axis System: 0.971 0.098 0.216 -0.031 -0.852 0.523 -0.235 0.515 0.824 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(38) Atom input number in the ADF calculation: H(38) Internal NMR numbering of atoms: H(38) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 61.212 -16.255 -186.397 0.000 0.000 0.000 -16.255 433.693 10.503 0.000 0.000 0.000 -186.397 10.503 -9.867 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 161.680 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- -71.027 19.091 176.855 9.608 0.083 7.148 19.091 -414.604 -8.442 0.083 -17.159 -1.594 176.855 -8.442 2.821 7.148 -1.594 9.569 ----------------------------------- ----------------------------------- isotropic = -160.937 isotropic = 0.673 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -0.206 2.918 -2.394 2.918 1.930 0.467 -2.394 0.467 2.523 ----------------------------------- isotropic = 1.415 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -3.145 2.732 4.659 ==== Principal Axis System: 0.789 0.067 0.611 -0.488 0.672 0.557 0.373 0.737 -0.563 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 27.051 -5.266 4.179 0.000 0.000 0.000 -5.266 23.904 -4.778 0.000 0.000 0.000 4.179 -4.778 30.633 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 27.196 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 27.051 -5.266 4.179 -5.266 23.904 -4.778 4.179 -4.778 30.633 ----------------------------------- isotropic = 27.196 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 19.742 24.783 37.062 ==== Principal Axis System: 0.508 -0.672 0.539 0.844 0.260 -0.470 0.175 0.693 0.699 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -0.111 -0.206 -0.002 0.000 0.000 0.000 -0.206 -0.425 0.134 0.000 0.000 0.000 -0.002 0.134 0.121 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -0.139 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -0.069 -0.025 0.020 0.109 0.095 -0.037 -0.025 0.497 -0.044 0.095 -0.147 -0.035 0.020 -0.044 -0.103 -0.037 -0.035 0.016 ----------------------------------- ----------------------------------- isotropic = 0.108 isotropic = -0.008 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- -0.071 -0.136 -0.019 -0.136 -0.075 0.055 -0.019 0.055 0.033 ----------------------------------- isotropic = -0.038 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.212 -0.004 0.103 ==== Principal Axis System: 0.682 0.506 0.527 0.723 -0.358 -0.591 -0.110 0.784 -0.610 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 26.774 -2.484 1.767 -2.484 25.758 -4.256 1.767 -4.256 33.189 ----------------------------------- isotropic = 28.574 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 23.074 26.746 35.900 ==== Principal Axis System: 0.438 0.853 0.283 0.853 -0.296 -0.429 0.283 -0.429 0.858 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(39) Atom input number in the ADF calculation: H(39) Internal NMR numbering of atoms: H(39) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -133.657 96.912 52.302 0.000 0.000 0.000 96.912 47.634 101.949 0.000 0.000 0.000 52.302 101.949 -300.876 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -128.967 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 135.374 -113.261 -55.630 0.717 16.041 1.455 -113.261 -15.381 -94.739 16.041 -32.380 -8.957 -55.630 -94.739 285.874 1.455 -8.957 19.109 ----------------------------------- ----------------------------------- isotropic = 135.289 isotropic = -4.185 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- 2.434 -0.308 -1.873 -0.308 -0.127 -1.747 -1.873 -1.747 4.106 ----------------------------------- isotropic = 2.138 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -1.039 1.821 5.631 ==== Principal Axis System: -0.293 0.830 -0.475 -0.868 -0.440 -0.232 -0.401 0.344 0.849 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 23.547 3.982 1.465 0.000 0.000 0.000 3.982 28.520 -1.531 0.000 0.000 0.000 1.465 -1.531 26.159 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 26.075 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 23.547 3.982 1.465 3.982 28.520 -1.531 1.465 -1.531 26.159 ----------------------------------- isotropic = 26.075 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.598 26.807 30.821 ==== Principal Axis System: 0.811 0.372 0.452 -0.474 -0.037 0.880 -0.344 0.927 -0.147 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 0.076 -0.099 -0.016 0.000 0.000 0.000 -0.099 0.147 -0.095 0.000 0.000 0.000 -0.016 -0.095 0.129 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 0.118 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -0.139 0.149 -0.006 0.049 -0.060 0.027 0.149 -0.190 0.163 -0.060 0.070 -0.062 -0.006 0.163 -0.117 0.027 -0.062 0.024 ----------------------------------- ----------------------------------- isotropic = -0.149 isotropic = 0.048 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- -0.014 -0.010 0.004 -0.010 0.027 0.006 0.004 0.006 0.036 ----------------------------------- isotropic = 0.016 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.017 0.027 0.039 ==== Principal Axis System: -0.966 0.257 -0.008 -0.234 -0.869 0.437 0.105 0.424 0.900 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 25.967 3.664 -0.403 3.664 28.419 -3.272 -0.403 -3.272 30.301 ----------------------------------- isotropic = 28.229 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 22.934 28.052 33.702 ==== Principal Axis System: 0.734 0.584 -0.345 -0.634 0.410 -0.656 -0.242 0.700 0.672 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(40) Atom input number in the ADF calculation: H(40) Internal NMR numbering of atoms: H(40) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -362.852 188.606 82.945 0.000 0.000 0.000 188.606 -266.995 175.671 0.000 0.000 0.000 82.945 175.671 -304.653 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -311.500 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 333.844 -169.480 -76.135 33.706 -18.939 -6.075 -169.480 242.511 -169.070 -18.939 23.282 -9.650 -76.135 -169.070 285.119 -6.075 -9.650 20.575 ----------------------------------- ----------------------------------- isotropic = 287.158 isotropic = 25.854 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- 4.698 0.186 0.735 0.186 -1.202 -3.049 0.735 -3.049 1.040 ----------------------------------- isotropic = 1.512 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -3.371 3.025 4.882 ==== Principal Axis System: 0.071 -0.277 0.958 -0.815 -0.570 -0.104 -0.575 0.774 0.266 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 24.455 4.918 -0.536 0.000 0.000 0.000 4.918 32.609 5.940 0.000 0.000 0.000 -0.536 5.940 24.642 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 27.235 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 24.455 4.918 -0.536 4.918 32.609 5.940 -0.536 5.940 24.642 ----------------------------------- isotropic = 27.235 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 19.497 25.061 37.147 ==== Principal Axis System: 0.572 0.756 -0.317 -0.507 0.022 -0.862 0.645 -0.654 -0.396 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -0.071 0.112 -0.170 0.000 0.000 0.000 0.112 0.013 -0.133 0.000 0.000 0.000 -0.170 -0.133 0.196 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 0.046 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -0.029 -0.073 -0.026 -0.026 0.023 0.032 -0.073 -0.064 0.248 0.023 0.011 -0.069 -0.026 0.248 -0.202 0.032 -0.069 0.028 ----------------------------------- ----------------------------------- isotropic = -0.098 isotropic = 0.004 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- -0.125 0.062 -0.164 0.062 -0.039 0.045 -0.164 0.045 0.021 ----------------------------------- isotropic = -0.048 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.258 -0.013 0.127 ==== Principal Axis System: 0.790 0.292 -0.539 -0.330 0.943 0.026 0.517 0.158 0.842 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 29.028 5.167 0.036 5.167 31.368 2.936 0.036 2.936 25.703 ----------------------------------- isotropic = 28.700 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 23.269 26.800 36.030 ==== Principal Axis System: 0.496 -0.647 -0.579 -0.558 0.274 -0.784 0.665 0.712 -0.225 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(41) Atom input number in the ADF calculation: H(41) Internal NMR numbering of atoms: H(41) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -248.498 142.550 190.206 0.000 0.000 0.000 142.550 -352.112 41.732 0.000 0.000 0.000 190.206 41.732 -254.171 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -284.927 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 217.615 -127.862 -179.386 35.711 -13.546 -11.843 -127.862 335.443 -27.124 -13.546 17.420 -13.344 -179.386 -27.124 217.276 -11.843 -13.344 36.910 ----------------------------------- ----------------------------------- isotropic = 256.778 isotropic = 30.013 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- 4.827 1.142 -1.024 1.142 0.751 1.264 -1.024 1.264 0.015 ----------------------------------- isotropic = 1.864 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -1.305 1.678 5.220 ==== Principal Axis System: 0.239 0.074 0.968 -0.602 -0.771 0.208 0.762 -0.632 -0.140 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 27.086 1.221 4.433 0.000 0.000 0.000 1.221 26.711 -2.508 0.000 0.000 0.000 4.433 -2.508 25.340 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 26.379 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 27.086 1.221 4.433 1.221 26.711 -2.508 4.433 -2.508 25.340 ----------------------------------- isotropic = 26.379 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.502 27.777 30.858 ==== Principal Axis System: -0.561 0.406 0.721 0.402 0.895 -0.191 0.723 -0.183 0.666 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -0.037 -0.010 -0.073 0.000 0.000 0.000 -0.010 0.170 0.025 0.000 0.000 0.000 -0.073 0.025 0.024 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 0.052 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- 0.012 0.051 0.101 0.034 -0.004 -0.048 0.051 -0.249 -0.050 -0.004 0.102 0.004 0.101 -0.050 0.066 -0.048 0.004 -0.011 ----------------------------------- ----------------------------------- isotropic = -0.057 isotropic = 0.041 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 0.009 0.037 -0.020 0.037 0.022 -0.020 -0.020 -0.020 0.079 ----------------------------------- isotropic = 0.037 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.022 0.035 0.097 ==== Principal Axis System: 0.776 -0.520 -0.357 -0.631 -0.662 -0.404 0.026 -0.539 0.842 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 31.922 2.399 3.390 2.399 27.484 -1.264 3.390 -1.264 25.434 ----------------------------------- isotropic = 28.280 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 22.946 28.032 33.863 ==== Principal Axis System: -0.418 -0.077 0.905 0.442 0.853 0.277 0.794 -0.516 0.323 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(42) Atom input number in the ADF calculation: H(42) Internal NMR numbering of atoms: H(42) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -209.335 -46.489 139.000 0.000 0.000 0.000 -46.489 -378.722 100.127 0.000 0.000 0.000 139.000 100.127 24.615 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -187.814 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 199.844 35.669 -133.156 12.488 10.219 -5.780 35.669 357.515 -99.487 10.219 25.325 0.571 -133.156 -99.487 -16.402 -5.780 0.571 -11.207 ----------------------------------- ----------------------------------- isotropic = 180.319 isotropic = 8.869 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- 2.997 -0.601 0.064 -0.601 4.119 1.211 0.064 1.211 -2.995 ----------------------------------- isotropic = 1.374 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -3.199 2.781 4.540 ==== Principal Axis System: -0.026 0.935 0.354 -0.165 0.345 -0.924 0.986 0.083 -0.146 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 24.666 -3.857 2.893 0.000 0.000 0.000 -3.857 22.756 -4.540 0.000 0.000 0.000 2.893 -4.540 33.937 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 27.120 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 24.666 -3.857 2.893 -3.857 22.756 -4.540 2.893 -4.540 33.937 ----------------------------------- isotropic = 27.120 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 19.455 24.988 36.916 ==== Principal Axis System: 0.531 0.784 0.322 0.833 -0.413 -0.367 0.155 -0.463 0.873 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -0.040 -0.061 -0.118 0.000 0.000 0.000 -0.061 0.175 -0.138 0.000 0.000 0.000 -0.118 -0.138 0.076 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 0.070 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- 0.051 -0.046 0.079 0.063 0.084 -0.012 -0.046 -0.394 0.163 0.084 0.034 -0.097 0.079 0.163 -0.126 -0.012 -0.097 0.035 ----------------------------------- ----------------------------------- isotropic = -0.156 isotropic = 0.044 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 0.074 -0.023 -0.051 -0.023 -0.185 -0.072 -0.051 -0.072 -0.015 ----------------------------------- isotropic = -0.042 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.216 -0.007 0.098 ==== Principal Axis System: -0.136 0.409 0.902 -0.922 -0.385 0.036 -0.362 0.827 -0.430 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 27.738 -4.481 2.906 -4.481 26.691 -3.401 2.906 -3.401 30.927 ----------------------------------- isotropic = 28.452 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 22.643 26.924 35.789 ==== Principal Axis System: 0.625 -0.574 0.529 0.775 0.370 -0.513 0.099 0.731 0.675 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(43) Atom input number in the ADF calculation: H(43) Internal NMR numbering of atoms: H(43) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 212.209 -146.063 7.724 0.000 0.000 0.000 -146.063 -115.207 -107.548 0.000 0.000 0.000 7.724 -107.548 254.103 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 117.035 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- -216.593 119.397 9.944 6.592 23.539 -17.848 119.397 94.258 118.342 23.539 23.024 -10.790 9.944 118.342 -262.637 -17.848 -10.790 10.518 ----------------------------------- ----------------------------------- isotropic = -128.324 isotropic = 13.378 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- 2.208 -3.126 -0.181 -3.126 2.075 0.004 -0.181 0.004 1.984 ----------------------------------- isotropic = 2.089 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.990 1.983 5.274 ==== Principal Axis System: 0.700 -0.000 0.715 0.713 -0.058 -0.698 0.042 0.998 -0.040 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 24.630 0.893 2.684 0.000 0.000 0.000 0.893 30.595 -0.835 0.000 0.000 0.000 2.684 -0.835 22.747 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 25.991 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 24.630 0.893 2.684 0.893 30.595 -0.835 2.684 -0.835 22.747 ----------------------------------- isotropic = 25.991 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.699 26.519 30.754 ==== Principal Axis System: -0.578 0.808 0.116 0.120 -0.057 0.991 0.807 0.587 -0.064 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -0.032 0.041 0.045 0.000 0.000 0.000 0.041 -0.105 0.123 0.000 0.000 0.000 0.045 0.123 -0.279 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -0.139 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- 0.051 -0.033 -0.068 0.005 -0.007 0.032 -0.033 0.139 -0.213 -0.007 -0.034 0.068 -0.068 -0.213 0.416 0.032 0.068 -0.139 ----------------------------------- ----------------------------------- isotropic = 0.202 isotropic = -0.056 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 0.024 0.002 0.010 0.002 0.000 -0.023 0.010 -0.023 -0.002 ----------------------------------- isotropic = 0.007 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.025 0.018 0.029 ==== Principal Axis System: -0.168 0.559 0.812 0.664 0.673 -0.326 0.729 -0.484 0.484 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 26.863 -2.231 2.513 -2.231 32.671 -0.854 2.513 -0.854 24.728 ----------------------------------- isotropic = 28.087 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 23.034 27.488 33.739 ==== Principal Axis System: -0.572 0.735 -0.365 -0.060 0.406 0.912 0.818 0.543 -0.188 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(44) Atom input number in the ADF calculation: H(44) Internal NMR numbering of atoms: H(44) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -383.068 -24.892 127.715 0.000 0.000 0.000 -24.892 -322.321 158.397 0.000 0.000 0.000 127.715 158.397 -49.134 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -251.507 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 339.839 24.425 -112.223 44.065 0.407 -13.001 24.425 301.739 -142.718 0.407 23.314 -15.363 -112.223 -142.718 32.206 -13.001 -15.363 17.681 ----------------------------------- ----------------------------------- isotropic = 224.594 isotropic = 28.353 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- 0.836 -0.060 2.491 -0.060 2.732 0.317 2.491 0.317 0.753 ----------------------------------- isotropic = 1.440 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -1.713 2.694 3.340 ==== Principal Axis System: -0.698 0.247 -0.672 -0.060 -0.955 -0.289 0.713 0.161 -0.682 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 21.838 0.345 -2.465 0.000 0.000 0.000 0.345 24.207 0.768 0.000 0.000 0.000 -2.465 0.768 36.156 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 27.400 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 21.838 0.345 -2.465 0.345 24.207 0.768 -2.465 0.768 36.156 ----------------------------------- isotropic = 27.400 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 21.348 24.245 36.608 ==== Principal Axis System: 0.972 0.170 -0.163 -0.163 0.985 0.056 0.170 -0.028 0.985 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 0.122 -0.282 0.039 0.000 0.000 0.000 -0.282 0.362 -0.060 0.000 0.000 0.000 0.039 -0.060 -0.201 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 0.095 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -0.157 0.236 -0.092 -0.030 -0.036 0.021 0.236 -0.478 0.085 -0.036 0.189 -0.043 -0.092 0.085 0.233 0.021 -0.043 -0.067 ----------------------------------- ----------------------------------- isotropic = -0.134 isotropic = 0.030 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- -0.065 -0.081 -0.032 -0.081 0.074 -0.018 -0.032 -0.018 -0.035 ----------------------------------- isotropic = -0.009 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.119 -0.019 0.111 ==== Principal Axis System: -0.830 -0.372 0.416 -0.387 -0.153 -0.909 -0.402 0.916 0.017 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 22.609 0.204 -0.006 0.204 27.013 1.067 -0.006 1.067 36.874 ----------------------------------- isotropic = 28.832 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 22.599 26.909 36.988 ==== Principal Axis System: 0.999 -0.047 0.001 -0.047 -0.993 0.106 0.004 0.106 0.994 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : H(45) Atom input number in the ADF calculation: H(45) Internal NMR numbering of atoms: H(45) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -337.723 94.225 191.725 0.000 0.000 0.000 94.225 -377.427 126.746 0.000 0.000 0.000 191.725 126.746 -296.629 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -337.260 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 277.654 -98.579 -183.661 60.425 4.870 -5.882 -98.579 364.789 -106.096 4.870 16.602 -21.287 -183.661 -106.096 283.996 -5.882 -21.287 15.075 ----------------------------------- ----------------------------------- isotropic = 308.813 isotropic = 30.701 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- 0.356 0.516 2.181 0.516 3.964 -0.638 2.181 -0.638 2.442 ----------------------------------- isotropic = 2.254 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -1.137 3.656 4.243 ==== Principal Axis System: 0.832 0.527 -0.174 -0.151 0.516 0.843 -0.534 0.675 -0.509 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 28.635 1.162 2.896 0.000 0.000 0.000 1.162 24.895 1.979 0.000 0.000 0.000 2.896 1.979 26.748 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 26.759 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 28.635 1.162 2.896 1.162 24.895 1.979 2.896 1.979 26.748 ----------------------------------- isotropic = 26.759 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 23.527 25.324 31.427 ==== Principal Axis System: -0.186 0.642 -0.743 -0.754 -0.579 -0.312 0.630 -0.502 -0.592 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 0.011 -0.040 -0.146 0.000 0.000 0.000 -0.040 0.076 -0.000 0.000 0.000 0.000 -0.146 -0.000 0.161 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 0.083 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -0.018 -0.017 0.193 -0.001 0.026 -0.055 -0.017 -0.091 0.021 0.026 0.048 -0.009 0.193 0.021 -0.177 -0.055 -0.009 0.030 ----------------------------------- ----------------------------------- isotropic = -0.095 isotropic = 0.026 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- -0.008 -0.032 -0.008 -0.032 0.032 0.011 -0.008 0.011 0.015 ----------------------------------- isotropic = 0.013 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.025 0.010 0.054 ==== Principal Axis System: 0.880 0.121 0.460 0.474 -0.305 -0.826 0.040 0.945 -0.325 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 28.982 1.646 5.070 1.646 28.892 1.353 5.070 1.353 29.204 ----------------------------------- isotropic = 29.026 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 24.011 28.158 34.910 ==== Principal Axis System: -0.721 0.195 -0.665 0.052 -0.942 -0.332 0.691 0.274 -0.669 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : C(46) Atom input number in the ADF calculation: C(46) Internal NMR numbering of atoms: C(46) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -242.835 -118.391 -9.678 0.000 0.000 0.000 -118.391 -279.880 -12.915 0.000 0.000 0.000 -9.678 -12.915 -99.880 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -207.532 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 148.801 93.535 12.662 -14.075 28.732 0.636 93.535 161.934 6.872 28.732 25.060 -8.596 12.662 6.872 69.100 0.636 -8.596 -35.422 ----------------------------------- ----------------------------------- isotropic = 126.612 isotropic = -8.146 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -108.109 3.876 3.620 3.876 -92.887 -14.639 3.620 -14.639 -66.202 ----------------------------------- isotropic = -89.066 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -110.432 -97.092 -59.674 ==== Principal Axis System: 0.911 -0.411 0.037 -0.364 -0.841 -0.399 -0.195 -0.351 0.916 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 220.797 4.283 -1.308 0.000 0.000 0.000 4.283 223.533 -4.643 0.000 0.000 0.000 -1.308 -4.643 231.013 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 225.114 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 220.797 4.283 -1.308 4.283 223.533 -4.643 -1.308 -4.643 231.013 ----------------------------------- isotropic = 225.114 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 217.420 223.943 233.979 ==== Principal Axis System: 0.755 -0.611 -0.238 -0.640 -0.605 -0.474 -0.146 -0.510 0.847 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 0.822 -0.076 0.025 0.000 0.000 0.000 -0.076 0.768 0.246 0.000 0.000 0.000 0.025 0.246 0.442 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 0.678 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- 0.263 0.026 0.097 0.095 -0.119 -0.063 0.026 -0.087 -0.252 -0.119 0.319 -0.038 0.097 -0.252 0.114 -0.063 -0.038 -0.003 ----------------------------------- ----------------------------------- isotropic = 0.097 isotropic = 0.137 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 1.181 -0.169 0.059 -0.169 0.999 -0.044 0.059 -0.044 0.554 ----------------------------------- isotropic = 0.911 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 0.546 0.898 1.289 ==== Principal Axis System: -0.074 0.517 0.853 0.068 0.856 -0.513 0.995 -0.020 0.099 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 113.868 7.989 2.371 7.989 131.646 -19.325 2.371 -19.325 165.364 ----------------------------------- isotropic = 136.960 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 108.950 127.756 174.173 ==== Principal Axis System: 0.860 -0.510 -0.019 -0.471 -0.778 -0.417 -0.197 -0.367 0.909 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : C(47) Atom input number in the ADF calculation: C(47) Internal NMR numbering of atoms: C(47) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -423.092 14.824 8.822 0.000 0.000 0.000 14.824 -211.907 90.698 0.000 0.000 0.000 8.822 90.698 -380.739 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -338.579 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 304.807 -18.867 0.989 34.080 -11.646 6.951 -18.867 153.281 -80.632 -11.646 -23.229 -23.125 0.989 -80.632 262.385 6.951 -23.125 22.684 ----------------------------------- ----------------------------------- isotropic = 240.158 isotropic = 11.178 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -84.205 -15.689 16.763 -15.689 -81.856 -13.058 16.763 -13.058 -95.670 ----------------------------------- isotropic = -87.243 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -107.810 -97.818 -56.102 ==== Principal Axis System: -0.529 0.572 0.627 0.104 0.777 -0.621 0.842 0.263 0.471 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 225.489 -5.081 4.242 0.000 0.000 0.000 -5.081 229.695 -1.087 0.000 0.000 0.000 4.242 -1.087 219.899 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 225.028 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 225.489 -5.081 4.242 -5.081 229.695 -1.087 4.242 -1.087 219.899 ----------------------------------- isotropic = 225.028 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 217.401 223.791 233.892 ==== Principal Axis System: -0.529 0.612 0.588 -0.145 0.617 -0.773 0.836 0.494 0.238 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 0.704 -0.023 -0.120 0.000 0.000 0.000 -0.023 1.196 -0.309 0.000 0.000 0.000 -0.120 -0.309 1.352 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 1.084 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -0.147 0.234 -0.090 0.006 -0.153 0.010 0.234 -0.136 0.151 -0.153 -0.183 0.193 -0.090 0.151 -0.054 0.010 0.193 -0.059 ----------------------------------- ----------------------------------- isotropic = -0.112 isotropic = -0.078 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 0.563 0.059 -0.200 0.059 0.877 0.035 -0.200 0.035 1.239 ----------------------------------- isotropic = 0.893 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 0.497 0.888 1.295 ==== Principal Axis System: 0.949 0.176 -0.260 -0.171 0.984 0.045 0.264 0.002 0.965 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 141.847 -20.711 20.805 -20.711 148.717 -14.110 20.805 -14.110 125.468 ----------------------------------- isotropic = 138.677 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 111.299 127.042 177.692 ==== Principal Axis System: -0.563 0.541 0.625 0.000 0.756 -0.654 0.827 0.368 0.426 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : C(48) Atom input number in the ADF calculation: C(48) Internal NMR numbering of atoms: C(48) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -205.571 -93.407 -73.624 0.000 0.000 0.000 -93.407 -95.003 -58.764 0.000 0.000 0.000 -73.624 -58.764 -131.653 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -144.076 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 110.243 45.413 49.381 22.860 35.445 23.730 45.413 62.151 67.738 35.445 -48.798 -20.058 49.381 67.738 60.554 23.730 -20.058 -29.553 ----------------------------------- ----------------------------------- isotropic = 77.649 isotropic = -18.497 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -72.468 -12.549 -0.513 -12.549 -81.650 -11.084 -0.513 -11.084 -100.652 ----------------------------------- isotropic = -84.923 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -106.829 -85.255 -62.686 ==== Principal Axis System: 0.185 -0.605 0.774 0.472 -0.636 -0.610 0.862 0.478 0.168 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 232.020 -4.785 0.628 0.000 0.000 0.000 -4.785 223.976 -3.658 0.000 0.000 0.000 0.628 -3.658 218.592 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 224.862 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 232.020 -4.785 0.628 -4.785 223.976 -3.658 0.628 -3.658 218.592 ----------------------------------- isotropic = 224.862 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 216.549 223.496 234.542 ==== Principal Axis System: 0.120 -0.453 0.884 0.500 -0.742 -0.448 0.858 0.495 0.137 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 0.281 0.392 0.416 0.000 0.000 0.000 0.392 3.140 -0.613 0.000 0.000 0.000 0.416 -0.613 0.935 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 1.452 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- 0.288 -0.248 0.139 0.229 -0.058 -0.370 -0.248 -1.496 0.828 -0.058 -0.330 0.186 0.139 0.828 -0.184 -0.370 0.186 0.455 ----------------------------------- ----------------------------------- isotropic = -0.464 isotropic = 0.118 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 0.797 0.086 0.186 0.086 1.314 0.401 0.186 0.401 1.206 ----------------------------------- isotropic = 1.106 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 0.712 0.901 1.704 ==== Principal Axis System: 0.852 0.482 -0.204 0.201 -0.660 -0.724 -0.483 0.576 -0.659 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 160.349 -17.249 0.300 -17.249 143.640 -14.341 0.300 -14.341 119.145 ----------------------------------- isotropic = 141.045 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 111.398 139.328 172.408 ==== Principal Axis System: 0.161 -0.563 0.811 0.472 -0.678 -0.564 0.867 0.473 0.156 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : C(49) Atom input number in the ADF calculation: C(49) Internal NMR numbering of atoms: C(49) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -312.711 -61.909 26.553 0.000 0.000 0.000 -61.909 -363.179 7.438 0.000 0.000 0.000 26.553 7.438 -150.440 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -275.443 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 239.264 48.998 -43.056 4.886 29.732 10.795 48.998 261.424 6.555 29.732 1.867 -12.768 -43.056 6.555 97.147 10.795 -12.768 -34.420 ----------------------------------- ----------------------------------- isotropic = 199.278 isotropic = -9.222 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -68.561 16.821 -5.708 16.821 -99.888 1.225 -5.708 1.225 -87.712 ----------------------------------- isotropic = -85.387 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -107.799 -87.954 -60.407 ==== Principal Axis System: -0.409 0.090 0.908 0.896 0.226 0.382 -0.171 0.970 -0.173 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 230.167 6.849 -3.641 0.000 0.000 0.000 6.849 220.017 -1.129 0.000 0.000 0.000 -3.641 -1.129 224.533 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 224.906 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 230.167 6.849 -3.641 6.849 220.017 -1.129 -3.641 -1.129 224.533 ----------------------------------- isotropic = 224.906 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 216.513 223.231 234.973 ==== Principal Axis System: 0.465 0.263 -0.845 -0.881 0.231 -0.413 0.087 0.937 0.339 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 2.656 -1.043 0.654 0.000 0.000 0.000 -1.043 1.439 -1.186 0.000 0.000 0.000 0.654 -1.186 1.387 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 1.827 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -0.943 0.443 -0.461 -0.617 0.120 0.015 0.443 -0.002 0.789 0.120 0.051 0.087 -0.461 0.789 -0.548 0.015 0.087 0.002 ----------------------------------- ----------------------------------- isotropic = -0.498 isotropic = -0.188 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 1.096 -0.480 0.207 -0.480 1.488 -0.310 0.207 -0.310 0.842 ----------------------------------- isotropic = 1.142 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 0.715 0.773 1.937 ==== Principal Axis System: -0.163 0.834 0.528 0.279 0.552 -0.786 0.947 -0.019 0.322 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 162.702 23.190 -9.142 23.190 121.618 -0.214 -9.142 -0.214 137.663 ----------------------------------- isotropic = 140.661 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 110.690 136.244 175.048 ==== Principal Axis System: 0.423 0.145 -0.894 -0.896 0.215 -0.389 0.136 0.966 0.221 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : C(50) Atom input number in the ADF calculation: C(50) Internal NMR numbering of atoms: C(50) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -359.737 11.557 -55.299 0.000 0.000 0.000 11.557 -152.986 89.933 0.000 0.000 0.000 -55.299 89.933 -318.991 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -277.238 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 217.436 -14.430 54.449 54.281 -3.378 3.378 -14.430 71.939 -39.761 -3.378 0.256 -28.224 54.449 -39.761 222.764 3.378 -28.224 8.028 ----------------------------------- ----------------------------------- isotropic = 170.713 isotropic = 20.855 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -88.020 -6.251 2.528 -6.251 -80.791 21.948 2.528 21.948 -88.200 ----------------------------------- isotropic = -85.670 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -108.510 -86.653 -61.848 ==== Principal Axis System: -0.282 0.951 0.123 -0.634 -0.089 -0.768 0.720 0.295 -0.628 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 223.364 -3.893 0.545 0.000 0.000 0.000 -3.893 228.706 7.386 0.000 0.000 0.000 0.545 7.386 222.141 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 224.737 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 223.364 -3.893 0.545 -3.893 228.706 7.386 0.545 7.386 222.141 ----------------------------------- isotropic = 224.737 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 216.322 223.550 234.338 ==== Principal Axis System: -0.367 0.890 0.270 -0.559 0.021 -0.829 0.744 0.455 -0.490 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 0.928 0.789 0.304 0.000 0.000 0.000 0.789 0.976 -0.162 0.000 0.000 0.000 0.304 -0.162 -0.558 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 0.449 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -0.501 -0.538 -0.076 0.220 -0.169 -0.345 -0.538 0.134 -0.314 -0.169 -0.051 0.069 -0.076 -0.314 1.568 -0.345 0.069 0.484 ----------------------------------- ----------------------------------- isotropic = 0.400 isotropic = 0.218 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 0.647 0.082 -0.116 0.082 1.059 -0.407 -0.116 -0.407 1.494 ----------------------------------- isotropic = 1.066 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 0.628 0.815 1.756 ==== Principal Axis System: 0.990 -0.055 -0.127 -0.113 -0.852 -0.511 0.080 -0.521 0.850 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 135.991 -10.063 2.957 -10.063 148.973 28.927 2.957 28.927 135.435 ----------------------------------- isotropic = 140.133 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 109.645 137.818 172.936 ==== Principal Axis System: -0.316 0.934 0.167 -0.613 -0.067 -0.787 0.724 0.351 -0.594 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : C(51) Atom input number in the ADF calculation: C(51) Internal NMR numbering of atoms: C(51) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -490.768 38.624 40.595 0.000 0.000 0.000 38.624 -428.250 104.602 0.000 0.000 0.000 40.595 104.602 -336.805 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -418.607 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 324.657 -52.663 -41.053 61.235 12.104 -11.063 -52.663 317.065 -85.025 12.104 24.492 -27.144 -41.053 -85.025 265.968 -11.063 -27.144 3.082 ----------------------------------- ----------------------------------- isotropic = 302.564 isotropic = 29.603 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -104.876 -1.935 -11.521 -1.935 -86.692 -7.567 -11.521 -7.567 -67.755 ----------------------------------- isotropic = -86.441 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -108.893 -87.873 -62.557 ==== Principal Axis System: -0.938 0.251 -0.241 -0.183 -0.945 -0.273 -0.296 -0.212 0.931 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 218.030 -1.175 -4.059 0.000 0.000 0.000 -1.175 223.499 -0.453 0.000 0.000 0.000 -4.059 -0.453 233.661 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 225.063 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 218.030 -1.175 -4.059 -1.175 223.499 -0.453 -4.059 -0.453 233.661 ----------------------------------- isotropic = 225.063 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 216.806 223.729 234.654 ==== Principal Axis System: -0.955 0.182 -0.236 -0.183 -0.983 -0.015 -0.235 0.029 0.972 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 2.397 0.076 -0.000 0.000 0.000 0.000 0.076 -0.530 0.746 0.000 0.000 0.000 -0.000 0.746 0.731 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 0.866 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -0.218 0.231 0.070 -0.472 0.110 0.121 0.231 1.355 -0.546 0.110 0.189 -0.131 0.070 -0.546 0.023 0.121 -0.131 0.063 ----------------------------------- ----------------------------------- isotropic = 0.386 isotropic = -0.074 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 1.706 0.417 0.192 0.417 1.014 0.069 0.192 0.069 0.817 ----------------------------------- isotropic = 1.179 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 0.772 0.825 1.939 ==== Principal Axis System: -0.309 0.330 -0.892 0.273 -0.868 -0.415 0.911 0.371 -0.178 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 114.860 -2.693 -15.388 -2.693 137.820 -7.951 -15.388 -7.951 166.722 ----------------------------------- isotropic = 139.801 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 109.826 137.217 172.360 ==== Principal Axis System: -0.945 0.217 -0.245 -0.170 -0.965 -0.199 -0.279 -0.147 0.949 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : C(52) Atom input number in the ADF calculation: C(52) Internal NMR numbering of atoms: C(52) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -278.744 119.390 125.487 0.000 0.000 0.000 119.390 -279.364 -22.838 0.000 0.000 0.000 125.487 -22.838 -486.059 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -348.056 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- -52.571 -102.113 -84.584 35.146 26.333 1.559 -102.113 41.240 105.824 26.333 41.927 -21.766 -84.584 105.824 339.868 1.559 -21.766 -49.796 ----------------------------------- ----------------------------------- isotropic = 109.512 isotropic = 9.092 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -296.169 43.611 42.462 43.611 -196.198 61.221 42.462 61.221 -195.988 ----------------------------------- isotropic = -229.452 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -316.569 -257.303 -114.483 ==== Principal Axis System: 0.948 -0.013 -0.318 -0.234 -0.703 -0.671 -0.215 0.711 -0.670 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 245.555 -10.264 -1.274 0.000 0.000 0.000 -10.264 238.391 -20.045 0.000 0.000 0.000 -1.274 -20.045 238.092 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 240.680 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 245.555 -10.264 -1.274 -10.264 238.391 -20.045 -1.274 -20.045 238.092 ----------------------------------- isotropic = 240.680 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 215.890 244.965 261.183 ==== Principal Axis System: -0.272 0.870 0.412 -0.706 0.110 -0.699 -0.653 -0.481 0.584 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 0.781 0.420 0.962 0.000 0.000 0.000 0.420 0.352 -0.124 0.000 0.000 0.000 0.962 -0.124 -0.099 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 0.345 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- 0.078 -0.446 -0.294 0.423 0.000 -0.465 -0.446 -0.769 -0.101 0.000 0.468 0.016 -0.294 -0.101 0.995 -0.465 0.016 -0.140 ----------------------------------- ----------------------------------- isotropic = 0.101 isotropic = 0.250 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 1.281 -0.025 0.203 -0.025 0.051 -0.210 0.203 -0.210 0.757 ----------------------------------- isotropic = 0.696 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.008 0.739 1.357 ==== Principal Axis System: 0.024 -0.350 0.937 -0.962 -0.262 -0.073 -0.271 0.900 0.343 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- -49.333 33.322 41.391 33.322 42.244 40.966 41.391 40.966 42.862 ----------------------------------- isotropic = 11.924 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -68.181 1.941 102.012 ==== Principal Axis System: 0.942 0.064 -0.330 -0.178 -0.737 -0.652 -0.285 0.673 -0.683 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : C(53) Atom input number in the ADF calculation: C(53) Internal NMR numbering of atoms: C(53) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 8.450 -40.757 37.787 0.000 0.000 0.000 -40.757 -368.388 -69.885 0.000 0.000 0.000 37.787 -69.885 -353.028 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -237.655 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- -242.818 81.770 -58.135 -38.953 1.683 17.716 81.770 147.292 -39.895 1.683 -11.769 28.810 -58.135 -39.895 211.914 17.716 28.810 -39.492 ----------------------------------- ----------------------------------- isotropic = 38.796 isotropic = -30.071 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -273.320 42.696 -2.631 42.696 -232.865 -80.969 -2.631 -80.969 -180.606 ----------------------------------- isotropic = -228.930 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -318.237 -251.839 -116.714 ==== Principal Axis System: 0.623 0.762 -0.178 -0.679 0.414 -0.606 -0.388 0.499 0.775 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 247.483 1.733 8.126 0.000 0.000 0.000 1.733 243.834 18.965 0.000 0.000 0.000 8.126 18.965 231.042 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 240.786 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 247.483 1.733 8.126 1.733 243.834 18.965 8.126 18.965 231.042 ----------------------------------- isotropic = 240.786 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 216.388 245.450 260.522 ==== Principal Axis System: -0.182 0.876 -0.446 -0.551 -0.467 -0.692 0.814 -0.120 -0.568 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -0.567 0.221 0.728 0.000 0.000 0.000 0.221 1.599 -0.796 0.000 0.000 0.000 0.728 -0.796 0.626 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 0.553 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- 1.262 -0.115 -0.911 0.136 -0.125 0.168 -0.115 0.171 0.098 -0.125 -0.498 0.637 -0.911 0.098 0.321 0.168 0.637 -0.829 ----------------------------------- ----------------------------------- isotropic = 0.584 isotropic = -0.397 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 0.831 -0.018 -0.015 -0.018 1.272 -0.061 -0.015 -0.061 0.117 ----------------------------------- isotropic = 0.740 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 0.114 0.830 1.276 ==== Principal Axis System: 0.022 0.999 0.039 0.053 0.038 -0.998 0.998 -0.024 0.052 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- -25.006 44.411 5.480 44.411 12.241 -62.065 5.480 -62.065 50.554 ----------------------------------- isotropic = 12.596 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -69.823 7.040 100.573 ==== Principal Axis System: 0.678 0.710 -0.188 -0.640 0.445 -0.626 -0.361 0.545 0.756 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : C(54) Atom input number in the ADF calculation: C(54) Internal NMR numbering of atoms: C(54) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -203.697 -80.729 -62.666 0.000 0.000 0.000 -80.729 -35.790 -21.353 0.000 0.000 0.000 -62.666 -21.353 -210.998 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -150.162 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 149.405 54.844 32.812 -24.239 50.106 35.911 54.844 12.909 19.999 50.106 -67.594 -0.589 32.812 19.999 160.223 35.911 -0.589 -50.092 ----------------------------------- ----------------------------------- isotropic = 107.512 isotropic = -47.308 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -78.531 24.220 6.057 24.220 -90.475 -1.943 6.057 -1.943 -100.867 ----------------------------------- isotropic = -89.958 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -111.995 -98.631 -59.247 ==== Principal Axis System: 0.578 0.204 0.790 -0.690 -0.394 0.607 -0.435 0.896 0.087 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 232.064 4.617 3.025 0.000 0.000 0.000 4.617 223.066 -2.010 0.000 0.000 0.000 3.025 -2.010 220.300 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 225.143 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 232.064 4.617 3.025 4.617 223.066 -2.010 3.025 -2.010 220.300 ----------------------------------- isotropic = 225.143 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 217.513 223.603 234.313 ==== Principal Axis System: -0.334 0.186 0.924 0.554 -0.754 0.353 0.762 0.630 0.149 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 0.648 0.056 0.405 0.000 0.000 0.000 0.056 0.248 -0.057 0.000 0.000 0.000 0.405 -0.057 0.632 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 0.509 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -0.286 -0.187 -0.057 0.367 -0.169 -0.300 -0.187 0.657 0.037 -0.169 0.109 0.278 -0.057 0.037 0.167 -0.300 0.278 0.015 ----------------------------------- ----------------------------------- isotropic = 0.180 isotropic = 0.164 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 0.729 -0.299 0.048 -0.299 1.014 0.259 0.048 0.259 0.814 ----------------------------------- isotropic = 0.852 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 0.441 0.826 1.289 ==== Principal Axis System: -0.670 0.623 0.403 -0.567 -0.079 -0.820 0.479 0.778 -0.407 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 154.261 28.539 9.129 28.539 133.606 -3.694 9.129 -3.694 120.247 ----------------------------------- isotropic = 136.038 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 107.865 125.430 174.819 ==== Principal Axis System: 0.509 0.254 0.822 -0.646 -0.518 0.560 -0.568 0.817 0.100 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : C(55) Atom input number in the ADF calculation: C(55) Internal NMR numbering of atoms: C(55) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -204.635 -81.721 190.676 0.000 0.000 0.000 -81.721 -165.575 -27.713 0.000 0.000 0.000 190.676 -27.713 -540.268 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -303.492 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- -55.429 48.184 -129.811 40.505 -43.125 -1.478 48.184 -71.247 28.048 -43.125 36.215 -11.973 -129.811 28.048 240.297 -1.478 -11.973 29.227 ----------------------------------- ----------------------------------- isotropic = 37.874 isotropic = 35.316 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -219.559 -76.662 59.387 -76.662 -200.606 -11.638 59.387 -11.638 -270.743 ----------------------------------- isotropic = -230.303 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -321.990 -251.918 -117.000 ==== Principal Axis System: -0.651 0.341 0.678 -0.346 0.661 -0.665 0.676 0.668 0.312 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 237.663 20.144 -3.775 0.000 0.000 0.000 20.144 241.080 8.942 0.000 0.000 0.000 -3.775 8.942 244.934 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 241.226 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 237.663 20.144 -3.775 20.144 241.080 8.942 -3.775 8.942 244.934 ----------------------------------- isotropic = 241.226 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 216.388 246.537 260.753 ==== Principal Axis System: 0.684 -0.408 0.605 -0.666 -0.008 0.746 0.299 0.913 0.277 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 1.305 -0.180 -0.660 0.000 0.000 0.000 -0.180 0.870 0.180 0.000 0.000 0.000 -0.660 0.180 0.978 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 1.051 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -1.160 0.760 0.106 0.391 -0.380 0.270 0.760 -0.390 0.059 -0.380 0.475 -0.254 0.106 0.059 -0.228 0.270 -0.254 0.005 ----------------------------------- ----------------------------------- isotropic = -0.593 isotropic = 0.290 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 0.536 0.200 -0.284 0.200 0.955 -0.015 -0.284 -0.015 0.755 ----------------------------------- isotropic = 0.749 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 0.303 0.848 1.096 ==== Principal Axis System: -0.826 -0.273 -0.493 0.242 0.618 -0.748 -0.509 0.737 0.444 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 18.640 -56.317 55.329 -56.317 41.429 -2.711 55.329 -2.711 -25.054 ----------------------------------- isotropic = 11.672 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -71.796 6.968 99.843 ==== Principal Axis System: -0.625 0.390 0.676 -0.294 0.685 -0.666 0.723 0.615 0.314 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : C(56) Atom input number in the ADF calculation: C(56) Internal NMR numbering of atoms: C(56) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -13.516 -10.369 -51.774 0.000 0.000 0.000 -10.369 -223.359 -77.825 0.000 0.000 0.000 -51.774 -77.825 -170.560 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -135.811 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- -9.307 -19.123 17.763 -74.315 20.414 26.133 -19.123 187.398 52.242 20.414 -56.631 46.287 17.763 52.242 131.957 26.133 46.287 -53.967 ----------------------------------- ----------------------------------- isotropic = 103.349 isotropic = -61.638 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -97.138 -9.079 -7.877 -9.079 -92.592 20.705 -7.877 20.705 -92.569 ----------------------------------- isotropic = -94.100 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -113.343 -101.867 -67.089 ==== Principal Axis System: -0.067 0.926 0.371 -0.719 0.213 -0.661 0.692 0.311 -0.652 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 225.328 2.149 1.146 0.000 0.000 0.000 2.149 231.143 9.052 0.000 0.000 0.000 1.146 9.052 225.464 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 227.312 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 225.328 2.149 1.146 2.149 231.143 9.052 1.146 9.052 225.464 ----------------------------------- isotropic = 227.312 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 218.797 224.897 238.240 ==== Principal Axis System: 0.056 0.981 -0.184 -0.597 -0.115 -0.794 0.801 -0.154 -0.579 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -0.047 1.611 -0.052 0.000 0.000 0.000 1.611 -0.465 -0.848 0.000 0.000 0.000 -0.052 -0.848 0.712 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 0.067 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- 0.473 -0.994 -0.116 0.202 -0.304 -0.218 -0.994 0.537 0.451 -0.304 0.441 0.157 -0.116 0.451 -0.282 -0.218 0.157 -0.015 ----------------------------------- ----------------------------------- isotropic = 0.243 isotropic = 0.209 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 0.628 0.313 -0.386 0.313 0.514 -0.240 -0.386 -0.240 0.415 ----------------------------------- isotropic = 0.519 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 0.121 0.274 1.162 ==== Principal Axis System: 0.603 0.418 -0.680 0.007 -0.854 -0.520 0.798 -0.308 0.518 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 128.819 -6.616 -7.117 -6.616 139.064 29.517 -7.117 29.517 133.309 ----------------------------------- isotropic = 133.731 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 106.497 126.472 168.223 ==== Principal Axis System: 0.040 0.970 0.239 -0.667 0.204 -0.717 0.744 0.131 -0.655 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : C(57) Atom input number in the ADF calculation: C(57) Internal NMR numbering of atoms: C(57) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -309.086 -65.503 -11.556 0.000 0.000 0.000 -65.503 -72.770 -19.879 0.000 0.000 0.000 -11.556 -19.879 -262.916 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -214.924 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 225.742 62.653 -20.585 -13.890 0.074 14.141 62.653 34.264 32.329 0.074 -66.046 -14.030 -20.585 32.329 154.109 14.141 -14.030 29.308 ----------------------------------- ----------------------------------- isotropic = 138.039 isotropic = -16.876 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -97.233 -2.776 -18.000 -2.776 -104.552 -1.580 -18.000 -1.580 -79.498 ----------------------------------- isotropic = -93.761 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -110.227 -102.757 -68.300 ==== Principal Axis System: -0.741 0.415 -0.528 -0.490 -0.872 0.003 -0.459 0.262 0.849 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 221.959 -2.832 -1.516 0.000 0.000 0.000 -2.832 225.190 -6.003 0.000 0.000 0.000 -1.516 -6.003 235.617 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 227.589 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 221.959 -2.832 -1.516 -2.832 225.190 -6.003 -1.516 -6.003 235.617 ----------------------------------- isotropic = 227.589 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 218.989 225.420 238.358 ==== Principal Axis System: -0.734 0.679 -0.013 -0.615 -0.672 -0.413 -0.289 -0.295 0.911 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 3.400 -0.690 -0.668 0.000 0.000 0.000 -0.690 0.402 -0.125 0.000 0.000 0.000 -0.668 -0.125 1.261 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 1.688 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -1.768 0.706 0.644 -0.298 -0.060 0.254 0.706 -0.243 -0.105 -0.060 0.055 0.233 0.644 -0.105 -0.470 0.254 0.233 -0.410 ----------------------------------- ----------------------------------- isotropic = -0.827 isotropic = -0.217 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 1.334 -0.045 0.229 -0.045 0.214 0.002 0.229 0.002 0.381 ----------------------------------- isotropic = 0.643 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 0.211 0.330 1.388 ==== Principal Axis System: -0.059 -0.217 -0.974 -0.994 0.105 0.037 0.094 0.971 -0.221 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 126.060 -5.653 -19.287 -5.653 120.852 -7.581 -19.287 -7.581 156.500 ----------------------------------- isotropic = 134.471 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 110.005 127.127 166.280 ==== Principal Axis System: -0.681 0.601 -0.419 -0.623 -0.776 -0.098 -0.384 0.194 0.903 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : C(58) Atom input number in the ADF calculation: C(58) Internal NMR numbering of atoms: C(58) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 68.869 -49.021 56.218 0.000 0.000 0.000 -49.021 -199.635 -86.999 0.000 0.000 0.000 56.218 -86.999 -432.662 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -187.809 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- -273.058 116.886 -21.893 42.126 1.939 8.629 116.886 9.198 85.008 1.939 -45.762 -1.278 -21.893 85.008 143.217 8.629 -1.278 -6.732 ----------------------------------- ----------------------------------- isotropic = -40.214 isotropic = -3.456 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -162.063 69.804 42.954 69.804 -236.199 -3.269 42.954 -3.269 -296.177 ----------------------------------- isotropic = -231.480 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -318.015 -263.216 -113.209 ==== Principal Axis System: -0.398 -0.331 0.856 0.373 0.794 0.481 0.838 -0.510 0.192 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 223.206 -13.555 -1.780 0.000 0.000 0.000 -13.555 242.809 -9.407 0.000 0.000 0.000 -1.780 -9.407 255.133 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 240.382 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 223.206 -13.555 -1.780 -13.555 242.809 -9.407 -1.780 -9.407 255.133 ----------------------------------- isotropic = 240.382 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 215.377 244.781 260.989 ==== Principal Axis System: 0.864 0.478 0.156 0.479 -0.689 -0.543 0.152 -0.544 0.825 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 1.744 0.261 -0.331 0.000 0.000 0.000 0.261 0.285 0.188 0.000 0.000 0.000 -0.331 0.188 1.350 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 1.127 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -0.836 -0.469 0.207 -0.446 -0.107 0.337 -0.469 0.411 0.197 -0.107 -0.364 -0.075 0.207 0.197 -0.167 0.337 -0.075 0.030 ----------------------------------- ----------------------------------- isotropic = -0.197 isotropic = -0.260 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 0.462 -0.315 0.214 -0.315 0.333 0.311 0.214 0.311 1.213 ----------------------------------- isotropic = 0.669 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -0.038 0.718 1.328 ==== Principal Axis System: -0.596 0.790 0.145 -0.749 -0.612 0.253 0.288 0.042 0.957 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 61.605 55.934 41.389 55.934 6.943 -12.365 41.389 -12.365 -39.831 ----------------------------------- isotropic = 9.572 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -69.831 -4.050 102.598 ==== Principal Axis System: -0.435 -0.279 0.856 0.443 0.761 0.474 0.783 -0.586 0.208 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : C(59) Atom input number in the ADF calculation: C(59) Internal NMR numbering of atoms: C(59) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -367.700 175.055 63.311 0.000 0.000 0.000 175.055 -353.969 32.090 0.000 0.000 0.000 63.311 32.090 -439.692 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -387.120 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 247.465 -131.539 -56.136 44.806 -33.508 -20.163 -131.539 196.002 -5.260 -33.508 50.142 -24.707 -56.136 -5.260 289.651 -20.163 -24.707 51.766 ----------------------------------- ----------------------------------- isotropic = 244.373 isotropic = 48.905 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -75.429 10.009 -12.988 10.009 -107.824 2.123 -12.988 2.123 -98.275 ----------------------------------- isotropic = -93.843 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -113.360 -100.355 -67.813 ==== Principal Axis System: -0.365 0.218 0.905 0.825 0.525 0.207 -0.431 0.823 -0.371 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 231.717 8.847 -0.057 0.000 0.000 0.000 8.847 227.037 3.056 0.000 0.000 0.000 -0.057 3.056 224.280 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 227.678 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 231.717 8.847 -0.057 8.847 227.037 3.056 -0.057 3.056 224.280 ----------------------------------- isotropic = 227.678 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 219.037 225.236 238.762 ==== Principal Axis System: 0.516 -0.363 0.775 -0.737 0.272 0.618 0.435 0.891 0.127 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 1.960 0.106 -1.132 0.000 0.000 0.000 0.106 1.177 -0.067 0.000 0.000 0.000 -1.132 -0.067 0.902 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 1.346 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -1.004 -0.362 0.656 -0.506 -0.117 0.286 -0.362 -0.096 0.120 -0.117 -0.108 0.081 0.656 0.120 -0.538 0.286 0.081 -0.143 ----------------------------------- ----------------------------------- isotropic = -0.546 isotropic = -0.252 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 0.450 -0.373 -0.191 -0.373 0.974 0.134 -0.191 0.134 0.221 ----------------------------------- isotropic = 0.548 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 0.105 0.329 1.211 ==== Principal Axis System: 0.578 0.665 0.472 0.124 0.500 -0.857 0.806 -0.554 -0.207 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 156.738 18.482 -13.235 18.482 120.187 5.313 -13.235 5.313 126.226 ----------------------------------- isotropic = 134.384 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 106.798 129.251 167.102 ==== Principal Axis System: 0.414 0.031 0.910 -0.766 0.551 0.330 0.491 0.834 -0.252 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : C(60) Atom input number in the ADF calculation: C(60) Internal NMR numbering of atoms: C(60) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -327.345 -87.097 42.361 0.000 0.000 0.000 -87.097 -363.881 21.376 0.000 0.000 0.000 42.361 21.376 -205.255 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -298.827 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 251.143 46.331 -20.113 -2.461 23.235 -29.255 46.331 225.063 -23.914 23.235 43.669 2.748 -20.113 -23.914 127.543 -29.255 2.748 -29.161 ----------------------------------- ----------------------------------- isotropic = 201.249 isotropic = 4.016 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -78.663 -17.532 -7.007 -17.532 -95.149 0.210 -7.007 0.210 -106.873 ----------------------------------- isotropic = -93.562 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -110.647 -103.415 -66.623 ==== Principal Axis System: 0.428 0.328 0.842 0.474 0.711 -0.519 0.769 -0.621 -0.149 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 228.955 -8.142 2.093 0.000 0.000 0.000 -8.142 227.265 -6.182 0.000 0.000 0.000 2.093 -6.182 225.854 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 227.358 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 228.955 -8.142 2.093 -8.142 227.265 -6.182 2.093 -6.182 225.854 ----------------------------------- isotropic = 227.358 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 218.191 224.993 238.890 ==== Principal Axis System: 0.472 -0.619 0.628 0.745 -0.101 -0.660 0.472 0.779 0.414 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -2.040 0.521 1.657 0.000 0.000 0.000 0.521 0.314 0.101 0.000 0.000 0.000 1.657 0.101 0.218 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -0.502 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- 1.662 -0.199 -1.408 0.655 -0.349 -0.153 -0.199 -0.085 0.212 -0.349 0.150 0.045 -1.408 0.212 0.887 -0.153 0.045 0.162 ----------------------------------- ----------------------------------- isotropic = 0.822 isotropic = 0.322 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 0.277 -0.027 0.096 -0.027 0.379 0.357 0.096 0.357 1.268 ----------------------------------- isotropic = 0.641 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 0.204 0.320 1.400 ==== Principal Axis System: -0.649 0.757 0.073 -0.701 -0.633 0.328 0.295 0.162 0.942 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 150.569 -25.701 -4.818 -25.701 132.495 -5.615 -4.818 -5.615 120.249 ----------------------------------- isotropic = 134.438 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 109.320 125.208 168.785 ==== Principal Axis System: -0.484 -0.313 0.817 -0.673 -0.464 -0.576 -0.559 0.829 -0.014 ----------------------------------- ################################################################################ ******************************************************************************** **** N U C L E U S : C(61) Atom input number in the ADF calculation: C(61) Internal NMR numbering of atoms: C(61) ================================================================================ === UNSCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 -448.175 -3.894 85.735 0.000 0.000 0.000 -3.894 -428.016 114.067 0.000 0.000 0.000 85.735 114.067 -348.062 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = -408.085 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- 261.520 6.858 -49.688 80.270 0.829 -26.135 6.858 322.739 -63.843 0.829 35.758 -32.510 -49.688 -63.843 221.472 -26.135 -32.510 34.270 ----------------------------------- ----------------------------------- isotropic = 268.577 isotropic = 50.099 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- -106.385 3.792 9.911 3.792 -69.519 17.714 9.911 17.714 -92.321 ----------------------------------- isotropic = -89.408 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -112.248 -97.515 -58.461 ==== Principal Axis System: 0.824 0.541 -0.170 0.153 -0.501 -0.852 -0.546 0.676 -0.495 ----------------------------------- ================================================================================ === UNSCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 217.825 0.312 2.294 0.000 0.000 0.000 0.312 228.428 5.255 0.000 0.000 0.000 2.294 5.255 229.824 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 225.359 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 217.825 0.312 2.294 0.312 228.428 5.255 2.294 5.255 229.824 ----------------------------------- isotropic = 225.359 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 217.354 224.071 234.651 ==== Principal Axis System: 0.975 0.190 0.115 0.072 -0.761 0.644 -0.210 0.620 0.756 ----------------------------------- ================================================================================ === UNSCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm) === spin-orbit b^(1) tensor === spin-orbit u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 2.347 0.196 -0.490 0.000 0.000 0.000 0.196 1.019 -0.345 0.000 0.000 0.000 -0.490 -0.345 0.802 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 1.389 === spin-orbit s^(1) tensor === spin-orbit gauge tensor ----------------------------------- ----------------------------------- -0.423 0.023 -0.003 -0.445 0.015 0.326 0.023 -0.387 0.224 0.015 -0.032 -0.073 -0.003 0.224 0.217 0.326 -0.073 -0.082 ----------------------------------- ----------------------------------- isotropic = -0.198 isotropic = -0.186 *********************************** CARTESIAN AXIS REPRESENTATION ==== total spin-orbit tensor ----------------------------------- 1.479 0.233 -0.168 0.233 0.601 -0.195 -0.168 -0.195 0.937 ----------------------------------- isotropic = 1.005 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 0.488 0.924 1.605 ==== Principal Axis System: 0.160 0.379 -0.912 -0.926 -0.263 -0.272 -0.343 0.887 0.308 ----------------------------------- ================================================================================ === UNSCALED: TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 112.918 4.337 12.038 4.337 159.510 22.774 12.038 22.774 138.440 ----------------------------------- isotropic = 136.956 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 107.623 127.511 175.735 ==== Principal Axis System: 0.893 0.420 -0.162 0.116 -0.563 -0.818 -0.435 0.712 -0.552 ----------------------------------- ******************************************************************************* N M R E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 230776.91 System= 2911.94 Elapsed= 234424.35 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.00 0.00 0.00 0.01 0.00 1 INIT ................ 0.49 0.00 1.67 0.06 3.74 0.00 1 RDEIGZ ................ 1918.96 0.83 58.40 2.01 1991.73 0.85 1 ZAOF1K ................ 671.54 0.29 0.20 0.01 673.33 0.29 1 ZAOSO1 ................ 15716.40 6.81 927.69 31.86 16714.09 7.13 10 U1EJEI ................ 2922.67 12.66 185.42 63.68 3121.59 13.32 1 ZU1 ................ 0.00 0.00 0.00 0.00 0.00 0.00 48 ZSIGP ................ 396.72 8.25 0.13 0.21 398.12 8.15 48 ZAODKK ................ 763.87 15.89 0.24 0.39 766.23 15.69 48 ZSIGD ................ 1.42 0.03 0.00 0.00 1.42 0.03 48 ZSOAO ................ 368.55 7.67 0.14 0.23 369.79 7.57 48 ZSIGS ................ 2287.00 47.57 0.95 1.56 2294.13 46.97 1 EXIT PROCEDURE ......... 0.00 0.00 0.00 0.00 0.20 0.00 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile )