Entering Gaussian System, Link 0=g16 Initial command: /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe "/local/tmp.4849510/Gau-5823.inp" -scrdir="/local/tmp.4849510/" Entering Link 1 = /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe PID= 5824. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 24-Oct-2019 ****************************************** %Chk=4b_PdH_ON_OAcH_B3LYP-TZVP_SP.chk %mem=16GB %nprocshared=20 Will use up to 20 processors via shared memory. ---------------------------------------------------------------------- # B3LYP/gen pseudo=read EmpiricalDispersion=GD3 SP scrf=(solvent=aceto nitrile,SMD) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,72=2,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ---------------------------- 4b_PdH_ON_OAcH_B3LYP-TZVP_SP ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.94145 -2.63962 -1.28602 C -0.10025 -3.08331 -0.57666 C -0.6724 -2.42609 0.65141 C 0.15923 -1.2382 1.12256 C 1.63324 -1.33669 -0.99369 C 1.24349 -0.78491 0.37561 H 1.30574 -3.18971 -2.15327 H -0.58783 -4.01308 -0.87755 O 3.05097 -1.49625 -0.86548 C 1.39917 -0.34765 -2.16618 O 1.84907 0.86937 -1.88499 O 0.9025 -0.66705 -3.22255 O 2.36629 -0.25181 0.93617 H -0.85648 0.06232 -0.90605 C 3.53191 -0.85473 0.32717 C 4.0783 -1.91821 1.26538 H 3.29182 -2.64688 1.49951 H 4.91657 -2.43724 0.78279 H 4.43505 -1.45535 2.1943 C 4.52508 0.23578 -0.01446 H 4.06544 0.95765 -0.69663 H 4.84349 0.74709 0.90307 H 5.40751 -0.20965 -0.49103 C 1.5703 1.91095 -2.83934 C -2.16901 -2.13741 0.55566 C -4.15058 -1.55999 -0.73166 C -4.90602 -1.48196 0.44304 C -4.2935 -1.73888 1.67519 C -2.79209 -1.88634 -0.67478 C -2.93648 -2.07042 1.72819 H -4.61807 -1.36103 -1.69781 H -4.87505 -1.68487 2.5976 H -2.46301 -2.27084 2.69145 H -2.208 -1.92833 -1.59457 H -0.56166 -3.16621 1.46398 H -5.96583 -1.22461 0.3992 H 0.48891 1.96587 -3.01583 H 1.93336 2.83511 -2.3801 H 2.10092 1.71662 -3.77987 H -2.96825 4.13767 -2.49457 O -1.95716 1.81091 -2.26472 C -2.44623 4.04593 -1.53557 H -3.13704 4.27089 -0.71039 C -1.87063 2.64754 -1.36129 H -1.62989 4.78223 -1.48905 Pd -0.36115 0.71293 0.36216 O -1.30334 2.46742 -0.21041 H 0.21065 -1.09473 2.20193 N 0.30836 1.7 2.21785 C 0.70783 2.18382 3.18708 H 1.51416 3.82507 4.20221 C 1.21731 2.78622 4.40352 H 2.08929 2.21745 4.75534 H 0.43514 2.77376 5.1758 Stoichiometry C21H25NO6Pd Framework group C1[X(C21H25NO6Pd)] Deg. of freedom 156 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941451 -2.639618 -1.286020 2 6 0 -0.100249 -3.083309 -0.576660 3 6 0 -0.672399 -2.426089 0.651410 4 6 0 0.159231 -1.238199 1.122560 5 6 0 1.633241 -1.336688 -0.993690 6 6 0 1.243491 -0.784908 0.375610 7 1 0 1.305741 -3.189708 -2.153270 8 1 0 -0.587828 -4.013079 -0.877550 9 8 0 3.050971 -1.496248 -0.865480 10 6 0 1.399170 -0.347648 -2.166180 11 8 0 1.849070 0.869372 -1.884990 12 8 0 0.902501 -0.667048 -3.222550 13 8 0 2.366290 -0.251808 0.936170 14 1 0 -0.856480 0.062321 -0.906050 15 6 0 3.531911 -0.854727 0.327170 16 6 0 4.078301 -1.918207 1.265380 17 1 0 3.291821 -2.646878 1.499510 18 1 0 4.916571 -2.437237 0.782790 19 1 0 4.435051 -1.455347 2.194300 20 6 0 4.525080 0.235783 -0.014460 21 1 0 4.065440 0.957653 -0.696630 22 1 0 4.843490 0.747093 0.903070 23 1 0 5.407510 -0.209647 -0.491030 24 6 0 1.570300 1.910952 -2.839340 25 6 0 -2.169009 -2.137410 0.555660 26 6 0 -4.150579 -1.559990 -0.731660 27 6 0 -4.906019 -1.481961 0.443040 28 6 0 -4.293499 -1.738880 1.675190 29 6 0 -2.792089 -1.886340 -0.674780 30 6 0 -2.936479 -2.070420 1.728190 31 1 0 -4.618069 -1.361030 -1.697810 32 1 0 -4.875049 -1.684870 2.597600 33 1 0 -2.463009 -2.270840 2.691450 34 1 0 -2.207999 -1.928330 -1.594570 35 1 0 -0.561659 -3.166209 1.463980 36 1 0 -5.965829 -1.224611 0.399200 37 1 0 0.488910 1.965871 -3.015830 38 1 0 1.933359 2.835112 -2.380100 39 1 0 2.100920 1.716622 -3.779870 40 1 0 -2.968251 4.137670 -2.494570 41 8 0 -1.957160 1.810911 -2.264720 42 6 0 -2.446231 4.045930 -1.535570 43 1 0 -3.137041 4.270890 -0.710390 44 6 0 -1.870631 2.647541 -1.361290 45 1 0 -1.629891 4.782231 -1.489050 46 46 0 -0.361150 0.712931 0.362160 47 8 0 -1.303341 2.467421 -0.210410 48 1 0 0.210651 -1.094729 2.201930 49 7 0 0.308360 1.700001 2.217850 50 6 0 0.707830 2.183822 3.187080 51 1 0 1.514159 3.825072 4.202210 52 6 0 1.217309 2.786222 4.403520 53 1 0 2.089290 2.217452 4.755340 54 1 0 0.435139 2.773761 5.175800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1777655 0.1338623 0.1248530 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 46 18 F and up 2 13.2700000 -31.92955431 0.00000000 2 6.6300000 -5.39821694 0.00000000 S - F 2 12.4300000 240.22904033 0.00000000 2 6.1707594 35.17194347 0.00000000 2 13.2700000 31.92955431 0.00000000 2 6.6300000 5.39821694 0.00000000 P - F 2 11.0800000 170.41727605 0.00000000 2 5.8295541 28.47213287 0.00000000 2 13.2700000 31.92955431 0.00000000 2 6.6300000 5.39821694 0.00000000 D - F 2 9.5100000 69.01384488 0.00000000 2 4.1397811 11.75086158 0.00000000 2 13.2700000 31.92955431 0.00000000 2 6.6300000 5.39821694 0.00000000 47 8 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 7 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 1 No pseudopotential on this center. ====================================================================================================== There are 1204 symmetry adapted cartesian basis functions of A symmetry. There are 1058 symmetry adapted basis functions of A symmetry. 1058 basis functions, 1702 primitive gaussians, 1204 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 3291.4402564326 Hartrees. NAtoms= 54 NActive= 54 NUniq= 54 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3291.3678007432 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 54. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 3291.3635707952 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 89253 NPrTT= 268250 LenC2= 75065 LenP2D= 154284. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1058 RedAO= T EigKep= 5.28D-06 NBF= 1058 NBsUse= 1058 1.00D-06 EigRej= -1.00D+00 NBFU= 1058 Defaulting to unpruned grid for atomic number 46. ExpMin= 3.70D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Inv3: Mode=1 IEnd= 43024107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1577 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-14 for 2592 2524. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.06218 SCF Done: E(RB3LYP) = -1449.96333015 A.U. after 18 cycles NFock= 18 Conv=0.38D-08 -V/T= 2.0638 SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.65 (included in total energy above) ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17601 -19.16419 -19.14907 -19.12065 -19.10124 Alpha occ. eigenvalues -- -19.07395 -14.34305 -10.30642 -10.29066 -10.26841 Alpha occ. eigenvalues -- -10.26448 -10.26331 -10.24382 -10.21662 -10.20868 Alpha occ. eigenvalues -- -10.19965 -10.19872 -10.18738 -10.18419 -10.17974 Alpha occ. eigenvalues -- -10.17557 -10.17474 -10.17403 -10.17373 -10.17308 Alpha occ. eigenvalues -- -10.16217 -10.16028 -10.15704 -3.48045 -2.16853 Alpha occ. eigenvalues -- -2.16688 -2.14169 -1.12254 -1.10797 -1.03893 Alpha occ. eigenvalues -- -1.02659 -1.02280 -0.95221 -0.93641 -0.87001 Alpha occ. eigenvalues -- -0.85002 -0.80466 -0.77139 -0.77058 -0.75266 Alpha occ. eigenvalues -- -0.74427 -0.74193 -0.71413 -0.70943 -0.69932 Alpha occ. eigenvalues -- -0.66028 -0.61774 -0.60630 -0.60114 -0.58883 Alpha occ. eigenvalues -- -0.57736 -0.54261 -0.53533 -0.52439 -0.51671 Alpha occ. eigenvalues -- -0.51106 -0.50793 -0.48912 -0.48660 -0.47754 Alpha occ. eigenvalues -- -0.46861 -0.46176 -0.45937 -0.45544 -0.45467 Alpha occ. eigenvalues -- -0.45317 -0.44867 -0.44789 -0.43771 -0.43634 Alpha occ. eigenvalues -- -0.43464 -0.42976 -0.41861 -0.41762 -0.41264 Alpha occ. eigenvalues -- -0.40709 -0.39742 -0.39116 -0.38626 -0.38514 Alpha occ. eigenvalues -- -0.38354 -0.37848 -0.36895 -0.36648 -0.36402 Alpha occ. eigenvalues -- -0.36094 -0.35880 -0.35522 -0.35474 -0.34700 Alpha occ. eigenvalues -- -0.34378 -0.33454 -0.33206 -0.31784 -0.31234 Alpha occ. eigenvalues -- -0.30776 -0.30062 -0.28700 -0.27699 -0.27431 Alpha occ. eigenvalues -- -0.26616 -0.25848 -0.25715 -0.25571 -0.24747 Alpha occ. eigenvalues -- -0.24312 -0.23368 Alpha virt. eigenvalues -- -0.04020 -0.03339 -0.01757 -0.01171 -0.01033 Alpha virt. eigenvalues -- 0.00730 0.01253 0.01459 0.02066 0.03671 Alpha virt. eigenvalues -- 0.03853 0.04680 0.04869 0.06221 0.06419 Alpha virt. eigenvalues -- 0.06944 0.07572 0.08263 0.08778 0.09225 Alpha virt. eigenvalues -- 0.09430 0.09571 0.09851 0.10634 0.10849 Alpha virt. eigenvalues -- 0.11246 0.11733 0.11838 0.12180 0.12378 Alpha virt. eigenvalues -- 0.12954 0.13089 0.13423 0.13468 0.13814 Alpha virt. eigenvalues -- 0.14172 0.14223 0.14472 0.14729 0.15418 Alpha virt. eigenvalues -- 0.15798 0.15976 0.16321 0.16697 0.17193 Alpha virt. eigenvalues -- 0.17675 0.18040 0.18316 0.18512 0.18797 Alpha virt. eigenvalues -- 0.19117 0.19471 0.20062 0.20342 0.21086 Alpha virt. eigenvalues -- 0.21331 0.21805 0.22472 0.22599 0.22712 Alpha virt. eigenvalues -- 0.22833 0.23114 0.23535 0.23898 0.24444 Alpha virt. eigenvalues -- 0.25075 0.25359 0.25862 0.26151 0.26550 Alpha virt. eigenvalues -- 0.26896 0.27307 0.27677 0.28087 0.28421 Alpha virt. eigenvalues -- 0.29129 0.29307 0.29942 0.30392 0.30847 Alpha virt. eigenvalues -- 0.31074 0.31271 0.31527 0.32405 0.32709 Alpha virt. eigenvalues -- 0.32880 0.33094 0.33543 0.33848 0.34304 Alpha virt. eigenvalues -- 0.34959 0.35254 0.35637 0.35927 0.35994 Alpha virt. eigenvalues -- 0.36420 0.37070 0.37656 0.37837 0.38120 Alpha virt. eigenvalues -- 0.38437 0.38552 0.38921 0.39215 0.39997 Alpha virt. eigenvalues -- 0.40119 0.40467 0.40684 0.41100 0.41453 Alpha virt. eigenvalues -- 0.41617 0.41713 0.42307 0.42502 0.42946 Alpha virt. eigenvalues -- 0.42974 0.43403 0.43824 0.44135 0.44191 Alpha virt. eigenvalues -- 0.44314 0.44706 0.45156 0.45251 0.45444 Alpha virt. eigenvalues -- 0.45681 0.46018 0.46144 0.46185 0.46498 Alpha virt. eigenvalues -- 0.46517 0.46765 0.47240 0.47948 0.48232 Alpha virt. eigenvalues -- 0.48554 0.48816 0.49265 0.49834 0.50142 Alpha virt. eigenvalues -- 0.50446 0.50459 0.51187 0.51479 0.52130 Alpha virt. eigenvalues -- 0.52526 0.52940 0.53369 0.53785 0.54168 Alpha virt. eigenvalues -- 0.54767 0.55081 0.55342 0.55674 0.56511 Alpha virt. eigenvalues -- 0.56808 0.57618 0.58006 0.58177 0.58341 Alpha virt. eigenvalues -- 0.58931 0.59304 0.59991 0.60264 0.60681 Alpha virt. eigenvalues -- 0.60972 0.61620 0.61771 0.63129 0.63732 Alpha virt. eigenvalues -- 0.63973 0.64131 0.65137 0.65464 0.65695 Alpha virt. eigenvalues -- 0.65746 0.66241 0.66627 0.67233 0.68082 Alpha virt. eigenvalues -- 0.68268 0.68564 0.69598 0.70025 0.70426 Alpha virt. eigenvalues -- 0.71021 0.71197 0.71771 0.72493 0.72657 Alpha virt. eigenvalues -- 0.73087 0.73500 0.74950 0.75540 0.75793 Alpha virt. eigenvalues -- 0.76249 0.76954 0.77782 0.78102 0.78452 Alpha virt. eigenvalues -- 0.79588 0.80010 0.80236 0.80940 0.81386 Alpha virt. eigenvalues -- 0.82316 0.82816 0.83356 0.83635 0.83975 Alpha virt. eigenvalues -- 0.84775 0.85236 0.85579 0.86286 0.86362 Alpha virt. eigenvalues -- 0.86702 0.87488 0.87947 0.88341 0.89488 Alpha virt. eigenvalues -- 0.89943 0.90387 0.90945 0.91601 0.91949 Alpha virt. eigenvalues -- 0.92536 0.92890 0.93686 0.94080 0.94994 Alpha virt. eigenvalues -- 0.95419 0.96456 0.96508 0.96807 0.97414 Alpha virt. eigenvalues -- 0.97843 0.98499 0.98816 0.99320 1.00086 Alpha virt. eigenvalues -- 1.00313 1.00875 1.01559 1.02703 1.02961 Alpha virt. eigenvalues -- 1.04026 1.04444 1.04817 1.05763 1.05867 Alpha virt. eigenvalues -- 1.06415 1.06837 1.07202 1.07666 1.07948 Alpha virt. eigenvalues -- 1.08909 1.09313 1.10178 1.10843 1.11017 Alpha virt. eigenvalues -- 1.11784 1.12810 1.13071 1.13700 1.14803 Alpha virt. eigenvalues -- 1.15310 1.15538 1.16296 1.16946 1.17816 Alpha virt. eigenvalues -- 1.18083 1.19151 1.19508 1.20169 1.20908 Alpha virt. eigenvalues -- 1.21566 1.21711 1.22258 1.23954 1.24408 Alpha virt. eigenvalues -- 1.24585 1.24863 1.25156 1.25676 1.26315 Alpha virt. eigenvalues -- 1.26765 1.27360 1.27404 1.28536 1.29327 Alpha virt. eigenvalues -- 1.29700 1.30056 1.30919 1.31053 1.31627 Alpha virt. eigenvalues -- 1.32498 1.32805 1.33844 1.34925 1.35414 Alpha virt. eigenvalues -- 1.36583 1.37370 1.38298 1.39867 1.40491 Alpha virt. eigenvalues -- 1.40988 1.41886 1.42896 1.42998 1.43137 Alpha virt. eigenvalues -- 1.44648 1.46108 1.46855 1.47102 1.47648 Alpha virt. eigenvalues -- 1.48127 1.48817 1.49038 1.49770 1.49862 Alpha virt. eigenvalues -- 1.50145 1.50614 1.50974 1.51453 1.51842 Alpha virt. eigenvalues -- 1.52208 1.52329 1.52992 1.53545 1.53792 Alpha virt. eigenvalues -- 1.54118 1.54493 1.55159 1.55645 1.55930 Alpha virt. eigenvalues -- 1.56737 1.56908 1.57587 1.57795 1.58256 Alpha virt. eigenvalues -- 1.58922 1.59576 1.59882 1.60177 1.60560 Alpha virt. eigenvalues -- 1.61215 1.61616 1.61968 1.62277 1.62754 Alpha virt. eigenvalues -- 1.63372 1.63943 1.64094 1.64735 1.65025 Alpha virt. eigenvalues -- 1.65775 1.66182 1.66725 1.67074 1.68091 Alpha virt. eigenvalues -- 1.68489 1.69195 1.69430 1.70125 1.70367 Alpha virt. eigenvalues -- 1.71490 1.71886 1.72379 1.72654 1.74122 Alpha virt. eigenvalues -- 1.74266 1.75357 1.75703 1.76580 1.77423 Alpha virt. eigenvalues -- 1.77687 1.78421 1.79195 1.81111 1.82117 Alpha virt. eigenvalues -- 1.82442 1.83041 1.83655 1.83936 1.84696 Alpha virt. eigenvalues -- 1.86263 1.86567 1.87733 1.88721 1.89710 Alpha virt. eigenvalues -- 1.90387 1.90583 1.91139 1.92023 1.92793 Alpha virt. eigenvalues -- 1.92866 1.93990 1.94353 1.94821 1.96147 Alpha virt. eigenvalues -- 1.96767 1.97293 1.97823 1.98168 1.99216 Alpha virt. eigenvalues -- 1.99840 2.00415 2.00669 2.01370 2.01815 Alpha virt. eigenvalues -- 2.02305 2.02635 2.03558 2.04400 2.05101 Alpha virt. eigenvalues -- 2.05384 2.05949 2.06586 2.07226 2.08007 Alpha virt. eigenvalues -- 2.08860 2.09573 2.09704 2.10209 2.10789 Alpha virt. eigenvalues -- 2.11530 2.11758 2.12220 2.12324 2.13027 Alpha virt. eigenvalues -- 2.14033 2.15070 2.15134 2.15958 2.16722 Alpha virt. eigenvalues -- 2.17173 2.17404 2.18144 2.18448 2.19445 Alpha virt. eigenvalues -- 2.21206 2.21670 2.22296 2.23100 2.23227 Alpha virt. eigenvalues -- 2.23973 2.24572 2.24852 2.25871 2.26295 Alpha virt. eigenvalues -- 2.26991 2.27295 2.28217 2.28471 2.30008 Alpha virt. eigenvalues -- 2.30270 2.30668 2.31148 2.31585 2.32196 Alpha virt. eigenvalues -- 2.32271 2.33035 2.33775 2.35080 2.35283 Alpha virt. eigenvalues -- 2.35507 2.35629 2.35973 2.36654 2.36905 Alpha virt. eigenvalues -- 2.37837 2.38288 2.38614 2.38877 2.39333 Alpha virt. eigenvalues -- 2.39751 2.40311 2.41265 2.41441 2.41941 Alpha virt. eigenvalues -- 2.42346 2.42778 2.43125 2.44305 2.45170 Alpha virt. eigenvalues -- 2.45297 2.45908 2.47262 2.47869 2.48026 Alpha virt. eigenvalues -- 2.48602 2.48941 2.49601 2.49859 2.50743 Alpha virt. eigenvalues -- 2.51328 2.51458 2.52414 2.53307 2.53983 Alpha virt. eigenvalues -- 2.54211 2.55105 2.55650 2.56811 2.57444 Alpha virt. eigenvalues -- 2.57807 2.58238 2.58595 2.58979 2.59415 Alpha virt. eigenvalues -- 2.60237 2.60982 2.61015 2.61451 2.61635 Alpha virt. eigenvalues -- 2.62096 2.62564 2.63188 2.63661 2.64174 Alpha virt. eigenvalues -- 2.64661 2.65085 2.65371 2.65926 2.66123 Alpha virt. eigenvalues -- 2.66642 2.66914 2.67583 2.68191 2.69814 Alpha virt. eigenvalues -- 2.70598 2.71003 2.71082 2.71831 2.72599 Alpha virt. eigenvalues -- 2.72801 2.74158 2.74322 2.74441 2.75720 Alpha virt. eigenvalues -- 2.76002 2.76271 2.76424 2.77223 2.77936 Alpha virt. eigenvalues -- 2.78714 2.78838 2.79176 2.79273 2.80429 Alpha virt. eigenvalues -- 2.80749 2.81186 2.82307 2.82927 2.83274 Alpha virt. eigenvalues -- 2.84012 2.84852 2.85153 2.85557 2.85645 Alpha virt. eigenvalues -- 2.86223 2.87468 2.87765 2.88258 2.88647 Alpha virt. eigenvalues -- 2.89769 2.90664 2.91435 2.91916 2.92904 Alpha virt. eigenvalues -- 2.93022 2.93924 2.94537 2.95728 2.96036 Alpha virt. eigenvalues -- 2.96380 2.96889 2.97352 2.97844 2.98917 Alpha virt. eigenvalues -- 3.00124 3.00476 3.01223 3.01582 3.02686 Alpha virt. eigenvalues -- 3.03346 3.04041 3.04398 3.05384 3.05700 Alpha virt. eigenvalues -- 3.06657 3.07134 3.08280 3.08721 3.09643 Alpha virt. eigenvalues -- 3.10550 3.11393 3.11739 3.12143 3.12439 Alpha virt. eigenvalues -- 3.12807 3.13444 3.13582 3.13860 3.14171 Alpha virt. eigenvalues -- 3.14669 3.14964 3.15292 3.15487 3.16326 Alpha virt. eigenvalues -- 3.16801 3.17450 3.18259 3.18905 3.19426 Alpha virt. eigenvalues -- 3.19537 3.20128 3.20385 3.20663 3.21078 Alpha virt. eigenvalues -- 3.21597 3.22099 3.22872 3.23154 3.23842 Alpha virt. eigenvalues -- 3.24514 3.25015 3.25322 3.25820 3.26411 Alpha virt. eigenvalues -- 3.26893 3.27161 3.28008 3.28747 3.29146 Alpha virt. eigenvalues -- 3.29529 3.30028 3.30903 3.31192 3.31706 Alpha virt. eigenvalues -- 3.31802 3.32730 3.33093 3.34125 3.34246 Alpha virt. eigenvalues -- 3.34527 3.35017 3.35824 3.35927 3.36316 Alpha virt. eigenvalues -- 3.36950 3.37551 3.38036 3.38259 3.38916 Alpha virt. eigenvalues -- 3.39440 3.40052 3.40098 3.41144 3.41565 Alpha virt. eigenvalues -- 3.42139 3.42470 3.43339 3.44137 3.44279 Alpha virt. eigenvalues -- 3.44881 3.45681 3.46023 3.46582 3.46636 Alpha virt. eigenvalues -- 3.47396 3.47979 3.48309 3.48492 3.48952 Alpha virt. eigenvalues -- 3.49745 3.49938 3.50426 3.51218 3.51729 Alpha virt. eigenvalues -- 3.52197 3.52466 3.53237 3.53965 3.54340 Alpha virt. eigenvalues -- 3.54725 3.55496 3.55895 3.56716 3.57925 Alpha virt. eigenvalues -- 3.58092 3.59004 3.59685 3.60683 3.61456 Alpha virt. eigenvalues -- 3.62150 3.62325 3.63061 3.63292 3.63901 Alpha virt. eigenvalues -- 3.64137 3.64736 3.66167 3.67352 3.68019 Alpha virt. eigenvalues -- 3.69088 3.69715 3.70242 3.71436 3.72566 Alpha virt. eigenvalues -- 3.73061 3.74681 3.75914 3.76308 3.76493 Alpha virt. eigenvalues -- 3.77111 3.78248 3.78865 3.80671 3.82281 Alpha virt. eigenvalues -- 3.84001 3.84663 3.85782 3.87452 3.88333 Alpha virt. eigenvalues -- 3.88713 3.89783 3.90172 3.91448 3.92001 Alpha virt. eigenvalues -- 3.92895 3.93484 3.94683 3.94822 3.95215 Alpha virt. eigenvalues -- 3.95624 3.96198 3.96599 3.98537 3.99606 Alpha virt. eigenvalues -- 4.00748 4.02408 4.02640 4.03321 4.04593 Alpha virt. eigenvalues -- 4.06480 4.07480 4.08531 4.08642 4.09747 Alpha virt. eigenvalues -- 4.11150 4.11908 4.12348 4.12797 4.13756 Alpha virt. eigenvalues -- 4.16838 4.17450 4.18703 4.19761 4.20223 Alpha virt. eigenvalues -- 4.20355 4.21432 4.22511 4.23764 4.24895 Alpha virt. eigenvalues -- 4.25901 4.26219 4.27139 4.27570 4.28817 Alpha virt. eigenvalues -- 4.30748 4.31536 4.32182 4.34686 4.35107 Alpha virt. eigenvalues -- 4.36631 4.36901 4.37419 4.38210 4.38741 Alpha virt. eigenvalues -- 4.38991 4.39854 4.40564 4.41314 4.41611 Alpha virt. eigenvalues -- 4.43633 4.44988 4.46654 4.48284 4.49801 Alpha virt. eigenvalues -- 4.50442 4.51156 4.52769 4.53719 4.54753 Alpha virt. eigenvalues -- 4.55682 4.58068 4.58944 4.59704 4.61198 Alpha virt. eigenvalues -- 4.63584 4.65598 4.66214 4.67132 4.67923 Alpha virt. eigenvalues -- 4.69484 4.72137 4.73979 4.74774 4.75913 Alpha virt. eigenvalues -- 4.77775 4.78678 4.81733 4.82472 4.85086 Alpha virt. eigenvalues -- 4.86739 4.87357 4.88766 4.89079 4.91126 Alpha virt. eigenvalues -- 4.95663 4.95989 4.97972 4.99666 5.01761 Alpha virt. eigenvalues -- 5.05226 5.09266 5.10389 5.12907 5.13464 Alpha virt. eigenvalues -- 5.16914 5.16928 5.17817 5.20445 5.20509 Alpha virt. eigenvalues -- 5.20597 5.21290 5.21506 5.23193 5.25030 Alpha virt. eigenvalues -- 5.31681 5.33960 5.35333 5.40865 5.41138 Alpha virt. eigenvalues -- 5.42305 5.44123 5.45230 5.48219 5.49973 Alpha virt. eigenvalues -- 5.50377 5.53042 5.54455 5.56410 5.57450 Alpha virt. eigenvalues -- 5.62625 5.63419 5.66900 5.67005 5.69520 Alpha virt. eigenvalues -- 5.70333 5.80562 5.82663 5.83384 5.84047 Alpha virt. eigenvalues -- 5.85641 5.90330 5.92782 5.94953 5.97938 Alpha virt. eigenvalues -- 6.03205 6.04044 6.04643 6.06074 6.11407 Alpha virt. eigenvalues -- 6.11841 6.15697 6.18261 6.20625 6.27424 Alpha virt. eigenvalues -- 6.28804 6.35982 6.36931 6.39411 6.39801 Alpha virt. eigenvalues -- 6.44760 6.47291 6.49320 6.51902 6.59821 Alpha virt. eigenvalues -- 6.68425 6.71835 6.73155 6.78021 6.78353 Alpha virt. eigenvalues -- 6.78743 6.80299 6.85518 6.88440 6.88963 Alpha virt. eigenvalues -- 6.94142 6.95213 7.00304 7.01417 7.05602 Alpha virt. eigenvalues -- 7.14306 7.16334 7.17959 7.18326 7.22445 Alpha virt. eigenvalues -- 7.24456 7.27061 7.31834 7.44557 7.46200 Alpha virt. eigenvalues -- 7.47613 22.16750 22.28271 22.31894 22.33214 Alpha virt. eigenvalues -- 22.34671 22.37216 22.38057 22.52709 22.56203 Alpha virt. eigenvalues -- 22.64384 22.70879 22.72965 22.75662 22.77893 Alpha virt. eigenvalues -- 22.90817 22.93575 23.05990 23.18872 23.38777 Alpha virt. eigenvalues -- 23.45177 23.45692 32.34138 32.45786 43.81321 Alpha virt. eigenvalues -- 43.96491 44.00609 44.22226 44.50149 44.54359 Alpha virt. eigenvalues -- 105.25356 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.326122 2 C -0.253685 3 C 0.152668 4 C -0.085946 5 C 0.696536 6 C 0.122019 7 H 0.134860 8 H 0.141886 9 O -0.403157 10 C 0.236022 11 O -0.259928 12 O -0.349367 13 O -0.321362 14 H 0.054363 15 C 0.382204 16 C -0.387651 17 H 0.137286 18 H 0.135631 19 H 0.131402 20 C -0.405095 21 H 0.144060 22 H 0.133673 23 H 0.133567 24 C -0.233032 25 C 0.195492 26 C -0.155553 27 C -0.156773 28 C -0.144893 29 C -0.230326 30 C -0.266860 31 H 0.147096 32 H 0.147380 33 H 0.144474 34 H 0.163998 35 H 0.116222 36 H 0.148918 37 H 0.145455 38 H 0.150737 39 H 0.147573 40 H 0.119565 41 O -0.488045 42 C -0.379581 43 H 0.134974 44 C 0.432930 45 H 0.134846 46 Pd -0.061564 47 O -0.544852 48 H 0.180141 49 N -0.092285 50 C 0.019164 51 H 0.187635 52 C -0.281086 53 H 0.186873 54 H 0.187515 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.191262 2 C -0.111799 3 C 0.268890 4 C 0.094195 5 C 0.696536 6 C 0.122019 9 O -0.403157 10 C 0.236022 11 O -0.259928 12 O -0.349367 13 O -0.321362 15 C 0.382204 16 C 0.016668 20 C 0.006204 24 C 0.210733 25 C 0.195492 26 C -0.008458 27 C -0.007855 28 C 0.002486 29 C -0.066328 30 C -0.122387 41 O -0.488045 42 C 0.009804 44 C 0.432930 46 Pd -0.007201 47 O -0.544852 49 N -0.092285 50 C 0.019164 52 C 0.280937 Electronic spatial extent (au): = 10812.3791 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.2894 Y= 0.9682 Z= 13.5474 Tot= 15.4144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -171.9622 YY= -167.5476 ZZ= -160.8863 XY= 11.5102 XZ= 3.8932 YZ= 11.4449 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1635 YY= -0.7489 ZZ= 5.9124 XY= 11.5102 XZ= 3.8932 YZ= 11.4449 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.1056 YYY= 115.4917 ZZZ= 237.8001 XYY= 44.2831 XXY= 35.1237 XXZ= 45.3593 XZZ= 56.2174 YZZ= 114.3069 YYZ= 51.9858 XYZ= 5.7927 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6218.6776 YYYY= -4074.3341 ZZZZ= -2920.0526 XXXY= -95.7033 XXXZ= 26.2333 YYYX= -54.4236 YYYZ= 166.6841 ZZZX= 89.3327 ZZZY= 386.6153 XXYY= -1906.3823 XXZZ= -1609.0833 YYZZ= -974.5080 XXYZ= 13.9803 YYXZ= 67.4120 ZZXY= 181.4330 N-N= 3.291363570795D+03 E-N=-9.945109857091D+03 KE= 1.362968032587D+03 1\1\GINC-HEBBE17-10\SP\RB3LYP\Gen\C21H25N1O6Pd1\ROOT\24-Oct-2019\0\\# B3LYP/gen pseudo=read EmpiricalDispersion=GD3 SP scrf=(solvent=acetoni trile,SMD)\\4b_PdH_ON_OAcH_B3LYP-TZVP_SP\\0,1\C,0,0.94145,-2.63962,-1. 28602\C,0,-0.10025,-3.08331,-0.57666\C,0,-0.6724,-2.42609,0.65141\C,0, 0.15923,-1.2382,1.12256\C,0,1.63324,-1.33669,-0.99369\C,0,1.24349,-0.7 8491,0.37561\H,0,1.30574,-3.18971,-2.15327\H,0,-0.58783,-4.01308,-0.87 755\O,0,3.05097,-1.49625,-0.86548\C,0,1.39917,-0.34765,-2.16618\O,0,1. 84907,0.86937,-1.88499\O,0,0.9025,-0.66705,-3.22255\O,0,2.36629,-0.251 81,0.93617\H,0,-0.85648,0.06232,-0.90605\C,0,3.53191,-0.85473,0.32717\ C,0,4.0783,-1.91821,1.26538\H,0,3.29182,-2.64688,1.49951\H,0,4.91657,- 2.43724,0.78279\H,0,4.43505,-1.45535,2.1943\C,0,4.52508,0.23578,-0.014 46\H,0,4.06544,0.95765,-0.69663\H,0,4.84349,0.74709,0.90307\H,0,5.4075 1,-0.20965,-0.49103\C,0,1.5703,1.91095,-2.83934\C,0,-2.16901,-2.13741, 0.55566\C,0,-4.15058,-1.55999,-0.73166\C,0,-4.90602,-1.48196,0.44304\C ,0,-4.2935,-1.73888,1.67519\C,0,-2.79209,-1.88634,-0.67478\C,0,-2.9364 8,-2.07042,1.72819\H,0,-4.61807,-1.36103,-1.69781\H,0,-4.87505,-1.6848 7,2.5976\H,0,-2.46301,-2.27084,2.69145\H,0,-2.208,-1.92833,-1.59457\H, 0,-0.56166,-3.16621,1.46398\H,0,-5.96583,-1.22461,0.3992\H,0,0.48891,1 .96587,-3.01583\H,0,1.93336,2.83511,-2.3801\H,0,2.10092,1.71662,-3.779 87\H,0,-2.96825,4.13767,-2.49457\O,0,-1.95716,1.81091,-2.26472\C,0,-2. 44623,4.04593,-1.53557\H,0,-3.13704,4.27089,-0.71039\C,0,-1.87063,2.64 754,-1.36129\H,0,-1.62989,4.78223,-1.48905\Pd,0,-0.36115,0.71293,0.362 16\O,0,-1.30334,2.46742,-0.21041\H,0,0.21065,-1.09473,2.20193\N,0,0.30 836,1.7,2.21785\C,0,0.70783,2.18382,3.18708\H,0,1.51416,3.82507,4.2022 1\C,0,1.21731,2.78622,4.40352\H,0,2.08929,2.21745,4.75534\H,0,0.43514, 2.77376,5.1758\\Version=ES64L-G16RevB.01\State=1-A\HF=-1449.9633302\RM SD=3.815e-09\Dipole=2.8678627,0.3809122,5.3299387\Quadrupole=-3.838927 ,-0.5568046,4.3957317,8.5575687,2.8944789,8.508988\PG=C01 [X(C21H25N1O 6Pd1)]\\@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 8 hours 12 minutes 41.4 seconds. Elapsed time: 0 days 0 hours 24 minutes 41.3 seconds. File lengths (MBytes): RWF= 822 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 24 09:07:43 2019.