Entering Gaussian System, Link 0=g16 Initial command: /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe "/local/tmp.4751897/Gau-7465.inp" -scrdir="/local/tmp.4751897/" Entering Link 1 = /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe PID= 7466. 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 16-Oct-2019 ****************************************** %Chk=TS5_OAc-Zci2_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; -------------------------- TS5_OAc-Zci2_B3LYP-TZVP_SP -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.74374 -0.58464 -1.22951 C 0.18438 -1.64405 -1.4754 C 0.00316 -2.9662 -0.85572 C -0.93602 -3.19439 0.071 C -1.86556 -0.76602 -0.1929 C -1.8289 -2.11947 0.60525 H -1.03517 -0.00196 -2.10767 H 0.64989 -1.65242 -2.46045 H -1.05482 -4.18697 0.50802 H 0.67171 -3.76199 -1.1854 O -1.77549 0.22103 0.81865 C -3.18957 -0.69076 -0.96714 O -3.86888 0.42836 -0.76145 O -3.54435 -1.57896 -1.71645 O -1.3605 -1.71622 1.89367 H -2.8536 -2.5113 0.69532 C -1.81858 -0.38382 2.11269 C -0.83496 0.32858 3.01755 H 0.17269 0.25373 2.59625 H -1.10237 1.38833 3.08975 H -0.85217 -0.121 4.01839 C -3.24807 -0.37111 2.65168 H -3.93511 -0.8846 1.96788 H -3.28453 -0.86552 3.63097 H -3.58611 0.66686 2.76496 C -5.10671 0.58526 -1.48034 H 3.02355 -1.04704 -2.35389 Pd 0.86748 0.55912 -0.63675 C 3.07831 -1.37291 -1.31425 H 5.1162 -2.06708 -1.48062 C 1.97429 -1.19717 -0.46408 C 4.25453 -1.94564 -0.82105 C 2.03089 -1.66712 0.85903 C 4.32814 -2.35953 0.51491 C 3.21413 -2.22014 1.35361 H 1.14524 -1.60449 1.49216 H 5.24703 -2.80701 0.89794 H 3.26301 -2.55659 2.39069 H -4.9222 0.56904 -2.56201 H -5.80561 -0.21714 -1.21198 H -5.50504 1.55738 -1.17446 H -2.645 3.57745 -0.15906 O -0.29285 2.29781 -0.92641 H -1.65054 4.93132 0.44555 C -0.57182 3.08518 0.05258 C -1.67581 4.09067 -0.25846 O -0.046 3.06822 1.17362 H -1.59846 4.4577 -1.29056 N 2.62197 1.6627 -0.1583 C 3.59702 2.22035 0.10805 H 5.67024 2.22449 0.38386 C 4.82088 2.91885 0.44968 H 4.74629 3.30926 1.47438 H 4.97581 3.75388 -0.24781 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 -0.743741 -0.584641 -1.229509 2 6 0 0.184380 -1.644051 -1.475399 3 6 0 0.003160 -2.966201 -0.855719 4 6 0 -0.936020 -3.194391 0.071001 5 6 0 -1.865561 -0.766021 -0.192899 6 6 0 -1.828900 -2.119471 0.605251 7 1 0 -1.035171 -0.001961 -2.107669 8 1 0 0.649890 -1.652421 -2.460449 9 1 0 -1.054820 -4.186971 0.508021 10 1 0 0.671710 -3.761991 -1.185399 11 8 0 -1.775491 0.221029 0.818651 12 6 0 -3.189571 -0.690762 -0.967139 13 8 0 -3.868881 0.428358 -0.761449 14 8 0 -3.544350 -1.578962 -1.716449 15 8 0 -1.360500 -1.716221 1.893671 16 1 0 -2.853600 -2.511301 0.695321 17 6 0 -1.818581 -0.383821 2.112691 18 6 0 -0.834961 0.328579 3.017551 19 1 0 0.172689 0.253729 2.596251 20 1 0 -1.102371 1.388329 3.089751 21 1 0 -0.852171 -0.121001 4.018391 22 6 0 -3.248071 -0.371112 2.651681 23 1 0 -3.935110 -0.884602 1.967881 24 1 0 -3.284531 -0.865522 3.630971 25 1 0 -3.586111 0.666858 2.764961 26 6 0 -5.106711 0.585258 -1.480339 27 1 0 3.023550 -1.047040 -2.353889 28 46 0 0.867479 0.559119 -0.636749 29 6 0 3.078310 -1.372910 -1.314249 30 1 0 5.116200 -2.067080 -1.480619 31 6 0 1.974290 -1.197170 -0.464079 32 6 0 4.254530 -1.945640 -0.821049 33 6 0 2.030890 -1.667120 0.859031 34 6 0 4.328140 -2.359530 0.514911 35 6 0 3.214130 -2.220140 1.353611 36 1 0 1.145240 -1.604490 1.492161 37 1 0 5.247030 -2.807009 0.897941 38 1 0 3.263010 -2.556590 2.390691 39 1 0 -4.922201 0.569038 -2.562009 40 1 0 -5.805611 -0.217142 -1.211979 41 1 0 -5.505041 1.557378 -1.174459 42 1 0 -2.645002 3.577449 -0.159059 43 8 0 -0.292851 2.297809 -0.926409 44 1 0 -1.650542 4.931319 0.445551 45 6 0 -0.571821 3.085179 0.052581 46 6 0 -1.675812 4.090669 -0.258459 47 8 0 -0.046001 3.068219 1.173621 48 1 0 -1.598462 4.457699 -1.290559 49 7 0 2.621969 1.662700 -0.158299 50 6 0 3.597019 2.220350 0.108051 51 1 0 5.670239 2.224491 0.383861 52 6 0 4.820879 2.918850 0.449681 53 1 0 4.746288 3.309260 1.474381 54 1 0 4.975808 3.753880 -0.247809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2167849 0.1373735 0.1103427 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 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 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 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 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 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 8 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 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 3332.1191317866 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 = 3332.0452047495 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 = 3332.0411256308 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 89253 NPrTT= 268250 LenC2= 75700 LenP2D= 156524. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1058 RedAO= T EigKep= 4.91D-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= 40737675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 45. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2005 562. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 45. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-14 for 2277 2245. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.06050 SCF Done: E(RB3LYP) = -1449.93468254 A.U. after 18 cycles NFock= 18 Conv=0.44D-08 -V/T= 2.0637 SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.56 (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 -- -19.17807 -19.13723 -19.13025 -19.11740 -19.08388 Alpha occ. eigenvalues -- -19.05854 -14.34390 -10.30295 -10.27328 -10.25225 Alpha occ. eigenvalues -- -10.25120 -10.24024 -10.23662 -10.22613 -10.22022 Alpha occ. eigenvalues -- -10.20712 -10.19768 -10.19114 -10.18678 -10.18197 Alpha occ. eigenvalues -- -10.17907 -10.17880 -10.17788 -10.17744 -10.17672 Alpha occ. eigenvalues -- -10.15536 -10.15175 -10.15075 -3.45937 -2.15001 Alpha occ. eigenvalues -- -2.14756 -2.11821 -1.11663 -1.09142 -1.02485 Alpha occ. eigenvalues -- -1.02357 -0.99960 -0.93748 -0.93490 -0.85997 Alpha occ. eigenvalues -- -0.84828 -0.79349 -0.76906 -0.76363 -0.74685 Alpha occ. eigenvalues -- -0.74519 -0.73668 -0.71395 -0.70626 -0.69103 Alpha occ. eigenvalues -- -0.64582 -0.62282 -0.60400 -0.59212 -0.58482 Alpha occ. eigenvalues -- -0.57205 -0.53645 -0.52533 -0.51799 -0.51509 Alpha occ. eigenvalues -- -0.51056 -0.50299 -0.49191 -0.48197 -0.47808 Alpha occ. eigenvalues -- -0.46704 -0.45767 -0.45710 -0.45381 -0.45312 Alpha occ. eigenvalues -- -0.45126 -0.44820 -0.44036 -0.43289 -0.42964 Alpha occ. eigenvalues -- -0.42683 -0.42608 -0.42248 -0.42124 -0.40192 Alpha occ. eigenvalues -- -0.39965 -0.39357 -0.38945 -0.38802 -0.38410 Alpha occ. eigenvalues -- -0.37647 -0.37612 -0.37011 -0.36476 -0.35943 Alpha occ. eigenvalues -- -0.35911 -0.35778 -0.34923 -0.34545 -0.34453 Alpha occ. eigenvalues -- -0.33426 -0.32679 -0.31941 -0.31322 -0.30383 Alpha occ. eigenvalues -- -0.28714 -0.28132 -0.27426 -0.26660 -0.25944 Alpha occ. eigenvalues -- -0.25823 -0.25602 -0.25194 -0.24156 -0.23339 Alpha occ. eigenvalues -- -0.22617 -0.22100 Alpha virt. eigenvalues -- -0.07288 -0.03175 -0.01959 -0.00463 0.00646 Alpha virt. eigenvalues -- 0.01089 0.01779 0.02249 0.02738 0.03809 Alpha virt. eigenvalues -- 0.04693 0.04826 0.05494 0.06052 0.06769 Alpha virt. eigenvalues -- 0.07146 0.07738 0.08030 0.08277 0.09181 Alpha virt. eigenvalues -- 0.09264 0.09517 0.10316 0.10804 0.10975 Alpha virt. eigenvalues -- 0.11338 0.11435 0.11619 0.12509 0.12689 Alpha virt. eigenvalues -- 0.13003 0.13121 0.13326 0.13484 0.13929 Alpha virt. eigenvalues -- 0.14058 0.14614 0.15031 0.15385 0.15835 Alpha virt. eigenvalues -- 0.16142 0.16423 0.16691 0.17170 0.17305 Alpha virt. eigenvalues -- 0.17745 0.17971 0.18492 0.18723 0.19265 Alpha virt. eigenvalues -- 0.19483 0.19733 0.20238 0.20380 0.21089 Alpha virt. eigenvalues -- 0.21654 0.22099 0.22454 0.22540 0.22969 Alpha virt. eigenvalues -- 0.23384 0.23749 0.24288 0.24636 0.24649 Alpha virt. eigenvalues -- 0.25224 0.25373 0.25773 0.26364 0.26715 Alpha virt. eigenvalues -- 0.26932 0.27341 0.27532 0.27652 0.28352 Alpha virt. eigenvalues -- 0.29079 0.29334 0.29810 0.30317 0.30754 Alpha virt. eigenvalues -- 0.31288 0.31692 0.31928 0.32352 0.32577 Alpha virt. eigenvalues -- 0.33285 0.33559 0.33640 0.34132 0.34613 Alpha virt. eigenvalues -- 0.34948 0.35493 0.35913 0.36150 0.36845 Alpha virt. eigenvalues -- 0.37229 0.37848 0.37936 0.38172 0.38699 Alpha virt. eigenvalues -- 0.39155 0.39373 0.39520 0.39900 0.40136 Alpha virt. eigenvalues -- 0.40520 0.41045 0.41183 0.41463 0.41706 Alpha virt. eigenvalues -- 0.42221 0.42442 0.42709 0.43080 0.43332 Alpha virt. eigenvalues -- 0.43675 0.44101 0.44224 0.44433 0.44727 Alpha virt. eigenvalues -- 0.44812 0.45238 0.45521 0.45593 0.46007 Alpha virt. eigenvalues -- 0.46133 0.46486 0.46662 0.46830 0.47022 Alpha virt. eigenvalues -- 0.47620 0.47807 0.47987 0.48210 0.48520 Alpha virt. eigenvalues -- 0.48978 0.49030 0.49265 0.49552 0.49708 Alpha virt. eigenvalues -- 0.50478 0.50680 0.51239 0.51672 0.52158 Alpha virt. eigenvalues -- 0.52613 0.52845 0.53356 0.53885 0.54978 Alpha virt. eigenvalues -- 0.55206 0.55572 0.55854 0.56325 0.57069 Alpha virt. eigenvalues -- 0.57227 0.57950 0.58385 0.58742 0.59033 Alpha virt. eigenvalues -- 0.59144 0.59628 0.60316 0.60885 0.61516 Alpha virt. eigenvalues -- 0.61790 0.61875 0.62853 0.63058 0.63513 Alpha virt. eigenvalues -- 0.64908 0.65299 0.65657 0.65865 0.66249 Alpha virt. eigenvalues -- 0.66997 0.67485 0.67874 0.68236 0.68540 Alpha virt. eigenvalues -- 0.68659 0.69675 0.69966 0.70172 0.70875 Alpha virt. eigenvalues -- 0.71195 0.71788 0.72005 0.72980 0.73870 Alpha virt. eigenvalues -- 0.74628 0.74807 0.75373 0.75494 0.76149 Alpha virt. eigenvalues -- 0.76967 0.77273 0.77824 0.78264 0.79415 Alpha virt. eigenvalues -- 0.79963 0.80233 0.80334 0.80956 0.82091 Alpha virt. eigenvalues -- 0.82890 0.83024 0.83699 0.84349 0.84371 Alpha virt. eigenvalues -- 0.85638 0.86190 0.87192 0.87516 0.88113 Alpha virt. eigenvalues -- 0.88368 0.88598 0.89039 0.89852 0.89998 Alpha virt. eigenvalues -- 0.90631 0.91323 0.92013 0.92178 0.92814 Alpha virt. eigenvalues -- 0.93648 0.93745 0.94876 0.95260 0.95954 Alpha virt. eigenvalues -- 0.96539 0.96956 0.97115 0.98229 0.98539 Alpha virt. eigenvalues -- 0.98949 0.99373 1.00839 1.01299 1.01804 Alpha virt. eigenvalues -- 1.02181 1.02974 1.03264 1.03566 1.04300 Alpha virt. eigenvalues -- 1.04601 1.05262 1.06028 1.06412 1.07061 Alpha virt. eigenvalues -- 1.07436 1.07700 1.08392 1.08671 1.09418 Alpha virt. eigenvalues -- 1.10250 1.10593 1.10942 1.11581 1.12030 Alpha virt. eigenvalues -- 1.12257 1.12735 1.13541 1.14354 1.14935 Alpha virt. eigenvalues -- 1.15154 1.15773 1.16622 1.16825 1.17680 Alpha virt. eigenvalues -- 1.18351 1.18926 1.19624 1.20733 1.21625 Alpha virt. eigenvalues -- 1.21839 1.22491 1.22911 1.23355 1.23744 Alpha virt. eigenvalues -- 1.24620 1.24886 1.25311 1.25350 1.26390 Alpha virt. eigenvalues -- 1.27107 1.28140 1.28504 1.29106 1.29650 Alpha virt. eigenvalues -- 1.30080 1.30561 1.31046 1.32095 1.32697 Alpha virt. eigenvalues -- 1.33157 1.33485 1.33712 1.34203 1.35214 Alpha virt. eigenvalues -- 1.36264 1.37116 1.37736 1.37999 1.39035 Alpha virt. eigenvalues -- 1.39745 1.40935 1.41584 1.42176 1.44178 Alpha virt. eigenvalues -- 1.45335 1.46034 1.46113 1.47145 1.47976 Alpha virt. eigenvalues -- 1.48285 1.48441 1.49257 1.49416 1.50177 Alpha virt. eigenvalues -- 1.50299 1.50530 1.51095 1.51764 1.52106 Alpha virt. eigenvalues -- 1.52297 1.52602 1.53048 1.53690 1.54054 Alpha virt. eigenvalues -- 1.54601 1.55088 1.55345 1.55517 1.56008 Alpha virt. eigenvalues -- 1.56417 1.56928 1.57144 1.57676 1.58336 Alpha virt. eigenvalues -- 1.58647 1.59280 1.59650 1.60196 1.60603 Alpha virt. eigenvalues -- 1.61070 1.61259 1.61457 1.61980 1.62599 Alpha virt. eigenvalues -- 1.63266 1.63529 1.64527 1.65031 1.65700 Alpha virt. eigenvalues -- 1.66327 1.66574 1.66910 1.67888 1.68717 Alpha virt. eigenvalues -- 1.69340 1.69921 1.70574 1.70889 1.71303 Alpha virt. eigenvalues -- 1.72423 1.73439 1.73818 1.74335 1.74677 Alpha virt. eigenvalues -- 1.75188 1.75689 1.76954 1.77170 1.79116 Alpha virt. eigenvalues -- 1.79247 1.79566 1.81089 1.81189 1.82024 Alpha virt. eigenvalues -- 1.82536 1.82922 1.85039 1.85483 1.85968 Alpha virt. eigenvalues -- 1.86210 1.87452 1.88752 1.89302 1.90019 Alpha virt. eigenvalues -- 1.90432 1.91296 1.91911 1.92694 1.93304 Alpha virt. eigenvalues -- 1.94258 1.95007 1.95074 1.95440 1.95970 Alpha virt. eigenvalues -- 1.97131 1.97250 1.97567 1.97926 1.99022 Alpha virt. eigenvalues -- 1.99237 1.99930 2.00520 2.00632 2.01252 Alpha virt. eigenvalues -- 2.01419 2.03015 2.03528 2.03950 2.05694 Alpha virt. eigenvalues -- 2.06119 2.06445 2.07192 2.08034 2.08326 Alpha virt. eigenvalues -- 2.08901 2.09846 2.10173 2.11061 2.11417 Alpha virt. eigenvalues -- 2.11808 2.12532 2.12864 2.13931 2.14368 Alpha virt. eigenvalues -- 2.15440 2.15761 2.16248 2.17414 2.17716 Alpha virt. eigenvalues -- 2.18123 2.19002 2.19898 2.20449 2.21338 Alpha virt. eigenvalues -- 2.21499 2.22377 2.23210 2.23580 2.23912 Alpha virt. eigenvalues -- 2.24291 2.24860 2.25612 2.26028 2.26237 Alpha virt. eigenvalues -- 2.26756 2.27690 2.28293 2.29078 2.29583 Alpha virt. eigenvalues -- 2.30277 2.30716 2.31249 2.31483 2.32054 Alpha virt. eigenvalues -- 2.32806 2.33211 2.33626 2.33949 2.34852 Alpha virt. eigenvalues -- 2.35618 2.36420 2.36941 2.37295 2.37676 Alpha virt. eigenvalues -- 2.37761 2.38704 2.39358 2.39474 2.40167 Alpha virt. eigenvalues -- 2.40568 2.41886 2.41952 2.43104 2.43780 Alpha virt. eigenvalues -- 2.43997 2.44309 2.44663 2.45541 2.46623 Alpha virt. eigenvalues -- 2.47085 2.47684 2.48521 2.48972 2.49588 Alpha virt. eigenvalues -- 2.49920 2.50487 2.50639 2.51637 2.52020 Alpha virt. eigenvalues -- 2.53249 2.53432 2.54159 2.54803 2.55264 Alpha virt. eigenvalues -- 2.55644 2.55893 2.56637 2.56816 2.57056 Alpha virt. eigenvalues -- 2.58241 2.58482 2.58926 2.59488 2.60835 Alpha virt. eigenvalues -- 2.61052 2.61189 2.61503 2.61857 2.62236 Alpha virt. eigenvalues -- 2.62536 2.63513 2.63562 2.64164 2.65266 Alpha virt. eigenvalues -- 2.65605 2.65713 2.66312 2.67110 2.67466 Alpha virt. eigenvalues -- 2.67555 2.68032 2.68690 2.69037 2.69620 Alpha virt. eigenvalues -- 2.70931 2.71299 2.71630 2.72354 2.72611 Alpha virt. eigenvalues -- 2.72873 2.73112 2.74048 2.74916 2.75298 Alpha virt. eigenvalues -- 2.76237 2.76641 2.77225 2.77612 2.78342 Alpha virt. eigenvalues -- 2.78560 2.79095 2.79712 2.79858 2.80737 Alpha virt. eigenvalues -- 2.81157 2.81702 2.81854 2.82745 2.83356 Alpha virt. eigenvalues -- 2.83819 2.83849 2.84554 2.85035 2.85206 Alpha virt. eigenvalues -- 2.86114 2.86987 2.87790 2.88574 2.89093 Alpha virt. eigenvalues -- 2.89542 2.90762 2.91702 2.92079 2.92516 Alpha virt. eigenvalues -- 2.93258 2.93737 2.94239 2.95399 2.95947 Alpha virt. eigenvalues -- 2.96953 2.97803 2.98232 2.99133 2.99483 Alpha virt. eigenvalues -- 3.00058 3.00637 3.01539 3.01981 3.02453 Alpha virt. eigenvalues -- 3.02983 3.04062 3.04835 3.05655 3.06371 Alpha virt. eigenvalues -- 3.06955 3.07549 3.07632 3.08776 3.09017 Alpha virt. eigenvalues -- 3.09427 3.09702 3.10470 3.11082 3.11930 Alpha virt. eigenvalues -- 3.12118 3.12655 3.13384 3.14014 3.14369 Alpha virt. eigenvalues -- 3.14719 3.15129 3.15287 3.16146 3.16243 Alpha virt. eigenvalues -- 3.16502 3.17325 3.17410 3.18641 3.19136 Alpha virt. eigenvalues -- 3.19624 3.19987 3.20256 3.21183 3.21415 Alpha virt. eigenvalues -- 3.21456 3.22645 3.22882 3.23300 3.24262 Alpha virt. eigenvalues -- 3.24581 3.24734 3.25282 3.25998 3.26387 Alpha virt. eigenvalues -- 3.27206 3.27890 3.28497 3.28705 3.29232 Alpha virt. eigenvalues -- 3.29682 3.30405 3.30759 3.31060 3.31584 Alpha virt. eigenvalues -- 3.31854 3.33320 3.33750 3.34240 3.34559 Alpha virt. eigenvalues -- 3.34844 3.35017 3.35586 3.36215 3.37009 Alpha virt. eigenvalues -- 3.37509 3.38160 3.38692 3.39019 3.39225 Alpha virt. eigenvalues -- 3.39437 3.40314 3.40722 3.40913 3.42055 Alpha virt. eigenvalues -- 3.42385 3.42603 3.44325 3.44490 3.44966 Alpha virt. eigenvalues -- 3.45844 3.46226 3.46927 3.47525 3.48474 Alpha virt. eigenvalues -- 3.48642 3.49151 3.49515 3.49601 3.49834 Alpha virt. eigenvalues -- 3.50504 3.51208 3.51316 3.51955 3.52753 Alpha virt. eigenvalues -- 3.52837 3.53332 3.53414 3.54784 3.55303 Alpha virt. eigenvalues -- 3.56542 3.56729 3.56883 3.57458 3.58642 Alpha virt. eigenvalues -- 3.59199 3.60246 3.60495 3.60983 3.61536 Alpha virt. eigenvalues -- 3.62036 3.63192 3.63555 3.64075 3.64204 Alpha virt. eigenvalues -- 3.65146 3.66161 3.66988 3.68652 3.68963 Alpha virt. eigenvalues -- 3.69923 3.70070 3.70595 3.71158 3.72550 Alpha virt. eigenvalues -- 3.73408 3.74572 3.74989 3.75928 3.77426 Alpha virt. eigenvalues -- 3.77811 3.79337 3.80359 3.82948 3.84918 Alpha virt. eigenvalues -- 3.85754 3.86128 3.87764 3.89276 3.89966 Alpha virt. eigenvalues -- 3.91268 3.91478 3.91798 3.92109 3.92830 Alpha virt. eigenvalues -- 3.93890 3.94975 3.95455 3.95885 3.96625 Alpha virt. eigenvalues -- 3.97096 3.98011 3.98841 3.99459 4.00691 Alpha virt. eigenvalues -- 4.01361 4.02980 4.03751 4.04406 4.05238 Alpha virt. eigenvalues -- 4.06440 4.07149 4.07901 4.08781 4.09288 Alpha virt. eigenvalues -- 4.10667 4.11322 4.11775 4.13019 4.13833 Alpha virt. eigenvalues -- 4.15098 4.15871 4.17008 4.18799 4.19639 Alpha virt. eigenvalues -- 4.21047 4.21368 4.22450 4.23110 4.23684 Alpha virt. eigenvalues -- 4.25128 4.26126 4.26880 4.27812 4.27904 Alpha virt. eigenvalues -- 4.29336 4.30371 4.31055 4.31904 4.34135 Alpha virt. eigenvalues -- 4.34610 4.35652 4.36658 4.37580 4.38120 Alpha virt. eigenvalues -- 4.38474 4.39129 4.39765 4.40525 4.40663 Alpha virt. eigenvalues -- 4.41061 4.42371 4.42896 4.44382 4.47681 Alpha virt. eigenvalues -- 4.47807 4.50271 4.51169 4.51580 4.52445 Alpha virt. eigenvalues -- 4.55853 4.56828 4.57450 4.58174 4.60104 Alpha virt. eigenvalues -- 4.61643 4.62583 4.64693 4.66203 4.66634 Alpha virt. eigenvalues -- 4.67133 4.68998 4.71350 4.73251 4.74330 Alpha virt. eigenvalues -- 4.76373 4.77377 4.80505 4.81237 4.83343 Alpha virt. eigenvalues -- 4.85980 4.87273 4.88857 4.89334 4.92133 Alpha virt. eigenvalues -- 4.94083 4.95836 4.96404 4.98244 4.99113 Alpha virt. eigenvalues -- 5.04071 5.05940 5.08148 5.12515 5.12970 Alpha virt. eigenvalues -- 5.13242 5.16471 5.16867 5.18741 5.19321 Alpha virt. eigenvalues -- 5.20266 5.21405 5.21747 5.24440 5.25433 Alpha virt. eigenvalues -- 5.27045 5.28642 5.33015 5.33445 5.37745 Alpha virt. eigenvalues -- 5.38570 5.40595 5.43382 5.47479 5.48879 Alpha virt. eigenvalues -- 5.53269 5.55063 5.55492 5.56611 5.58210 Alpha virt. eigenvalues -- 5.58517 5.62845 5.63919 5.67475 5.68606 Alpha virt. eigenvalues -- 5.69726 5.77487 5.81298 5.83875 5.84431 Alpha virt. eigenvalues -- 5.85008 5.90266 5.92438 5.95994 5.98181 Alpha virt. eigenvalues -- 6.01108 6.06780 6.08135 6.08788 6.12904 Alpha virt. eigenvalues -- 6.13303 6.16695 6.17435 6.20119 6.24631 Alpha virt. eigenvalues -- 6.27620 6.34360 6.38855 6.40145 6.40733 Alpha virt. eigenvalues -- 6.41881 6.47908 6.52363 6.55479 6.61475 Alpha virt. eigenvalues -- 6.65700 6.69636 6.75931 6.78387 6.78704 Alpha virt. eigenvalues -- 6.83150 6.84981 6.88326 6.89853 6.90777 Alpha virt. eigenvalues -- 6.91782 6.97051 7.00878 7.02179 7.05750 Alpha virt. eigenvalues -- 7.12332 7.14798 7.17867 7.19231 7.23001 Alpha virt. eigenvalues -- 7.28196 7.32050 7.36869 7.43151 7.45789 Alpha virt. eigenvalues -- 7.55025 22.16305 22.28093 22.28738 22.34970 Alpha virt. eigenvalues -- 22.35461 22.38834 22.42087 22.53091 22.56573 Alpha virt. eigenvalues -- 22.61077 22.64568 22.66404 22.73924 22.75214 Alpha virt. eigenvalues -- 22.85776 22.88401 22.95324 23.07052 23.42435 Alpha virt. eigenvalues -- 23.43416 23.47727 32.51389 32.65592 43.85037 Alpha virt. eigenvalues -- 43.97811 44.06098 44.17306 44.51330 44.65922 Alpha virt. eigenvalues -- 105.35029 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.004504 2 C -0.121624 3 C -0.152691 4 C -0.259488 5 C 0.434603 6 C 0.150987 7 H 0.175897 8 H 0.163413 9 H 0.149052 10 H 0.151150 11 O -0.364649 12 C 0.182485 13 O -0.245969 14 O -0.380139 15 O -0.389536 16 H 0.112533 17 C 0.367219 18 C -0.358954 19 H 0.132019 20 H 0.121838 21 H 0.129126 22 C -0.396250 23 H 0.134957 24 H 0.125921 25 H 0.128179 26 C -0.209908 27 H 0.157276 28 Pd 0.115334 29 C -0.201890 30 H 0.147935 31 C 0.140686 32 C -0.178362 33 C -0.119956 34 C -0.102838 35 C -0.215580 36 H 0.173586 37 H 0.152187 38 H 0.146861 39 H 0.143808 40 H 0.144973 41 H 0.153950 42 H 0.131450 43 O -0.559032 44 H 0.114223 45 C 0.431791 46 C -0.393118 47 O -0.505033 48 H 0.122566 49 N -0.073053 50 C 0.023960 51 H 0.186336 52 C -0.286259 53 H 0.186271 54 H 0.186262 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.171394 2 C 0.041789 3 C -0.001541 4 C -0.110437 5 C 0.434603 6 C 0.263519 11 O -0.364649 12 C 0.182485 13 O -0.245969 14 O -0.380139 15 O -0.389536 17 C 0.367219 18 C 0.024028 22 C -0.007192 26 C 0.232823 28 Pd 0.115334 29 C -0.044614 31 C 0.140686 32 C -0.030428 33 C 0.053630 34 C 0.049349 35 C -0.068718 43 O -0.559032 45 C 0.431791 46 C -0.024880 47 O -0.505033 49 N -0.073053 50 C 0.023960 52 C 0.272609 Electronic spatial extent (au): = 10637.5089 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.4873 Y= -2.7615 Z= -1.0250 Tot= 7.1247 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.9814 YY= -186.1928 ZZ= -181.2324 XY= 8.0763 XZ= -3.0345 YZ= -6.2373 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.4875 YY= -22.7240 ZZ= -17.7635 XY= 8.0763 XZ= -3.0345 YZ= -6.2373 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 155.0678 YYY= 38.9960 ZZZ= -31.8885 XYY= 85.8878 XXY= 142.7230 XXZ= 3.8140 XZZ= 21.1269 YZZ= 8.4502 YYZ= -15.4893 XYZ= 34.1610 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5987.8680 YYYY= -4331.0451 ZZZZ= -1989.0166 XXXY= 307.2414 XXXZ= 119.9076 YYYX= 267.0215 YYYZ= -106.9114 ZZZX= -46.2485 ZZZY= -40.6479 XXYY= -1657.3862 XXZZ= -1568.4191 YYZZ= -1142.4084 XXYZ= -76.8684 YYXZ= -6.6330 ZZXY= -49.7984 N-N= 3.332041125631D+03 E-N=-1.002741470012D+04 KE= 1.363054703434D+03 1\1\GINC-HEBBE21-3\SP\RB3LYP\Gen\C21H25N1O6Pd1\ROOT\16-Oct-2019\0\\# B 3LYP/gen pseudo=read EmpiricalDispersion=GD3 SP scrf=(solvent=acetonit rile,SMD)\\TS5_OAc-Zci2_B3LYP-TZVP_SP\\0,1\C,0,-0.74374,-0.58464,-1.22 951\C,0,0.18438,-1.64405,-1.4754\C,0,0.00316,-2.9662,-0.85572\C,0,-0.9 3602,-3.19439,0.071\C,0,-1.86556,-0.76602,-0.1929\C,0,-1.8289,-2.11947 ,0.60525\H,0,-1.03517,-0.00196,-2.10767\H,0,0.64989,-1.65242,-2.46045\ H,0,-1.05482,-4.18697,0.50802\H,0,0.67171,-3.76199,-1.1854\O,0,-1.7754 9,0.22103,0.81865\C,0,-3.18957,-0.69076,-0.96714\O,0,-3.86888,0.42836, -0.76145\O,0,-3.54435,-1.57896,-1.71645\O,0,-1.3605,-1.71622,1.89367\H ,0,-2.8536,-2.5113,0.69532\C,0,-1.81858,-0.38382,2.11269\C,0,-0.83496, 0.32858,3.01755\H,0,0.17269,0.25373,2.59625\H,0,-1.10237,1.38833,3.089 75\H,0,-0.85217,-0.121,4.01839\C,0,-3.24807,-0.37111,2.65168\H,0,-3.93 511,-0.8846,1.96788\H,0,-3.28453,-0.86552,3.63097\H,0,-3.58611,0.66686 ,2.76496\C,0,-5.10671,0.58526,-1.48034\H,0,3.02355,-1.04704,-2.35389\P d,0,0.86748,0.55912,-0.63675\C,0,3.07831,-1.37291,-1.31425\H,0,5.1162, -2.06708,-1.48062\C,0,1.97429,-1.19717,-0.46408\C,0,4.25453,-1.94564,- 0.82105\C,0,2.03089,-1.66712,0.85903\C,0,4.32814,-2.35953,0.51491\C,0, 3.21413,-2.22014,1.35361\H,0,1.14524,-1.60449,1.49216\H,0,5.24703,-2.8 0701,0.89794\H,0,3.26301,-2.55659,2.39069\H,0,-4.9222,0.56904,-2.56201 \H,0,-5.80561,-0.21714,-1.21198\H,0,-5.50504,1.55738,-1.17446\H,0,-2.6 45,3.57745,-0.15906\O,0,-0.29285,2.29781,-0.92641\H,0,-1.65054,4.93132 ,0.44555\C,0,-0.57182,3.08518,0.05258\C,0,-1.67581,4.09067,-0.25846\O, 0,-0.046,3.06822,1.17362\H,0,-1.59846,4.4577,-1.29056\N,0,2.62197,1.66 27,-0.1583\C,0,3.59702,2.22035,0.10805\H,0,5.67024,2.22449,0.38386\C,0 ,4.82088,2.91885,0.44968\H,0,4.74629,3.30926,1.47438\H,0,4.97581,3.753 88,-0.24781\\Version=ES64L-G16RevB.01\State=1-A\HF=-1449.9346825\RMSD= 4.372e-09\Dipole=2.5523045,-1.0864742,-0.4032738\Quadrupole=30.101456, -16.8947278,-13.2067282,6.0045366,-2.2560499,-4.6372562\PG=C01 [X(C21H 25N1O6Pd1)]\\@ IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 8 hours 33 minutes 29.1 seconds. Elapsed time: 0 days 0 hours 25 minutes 43.7 seconds. File lengths (MBytes): RWF= 809 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 16 14:30:35 2019.