Entering Gaussian System, Link 0=g16 Initial command: /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe "/local/tmp.4623330/Gau-24874.inp" -scrdir="/local/tmp.4623330/" Entering Link 1 = /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe PID= 24875. 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-Sep-2019 ****************************************** %Chk=TS7_OAc-Ztu_ts1_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; ----------------------------- TS7_OAc-Ztu_ts1_B3LYP-TZVP_SP ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.45732 1.52127 -0.58906 C -1.34196 1.6728 -1.3191 C -0.4501 0.54249 -1.63475 C -0.67906 -0.72211 -1.00347 C -2.85022 0.19409 0.03233 C -1.64593 -0.76888 0.17158 H -3.1384 2.35118 -0.39919 H -1.09316 2.64674 -1.74225 H -0.75853 -1.5877 -1.65249 H -0.07141 0.5206 -2.66198 O -3.24729 0.37018 1.38941 C -3.9922 -0.41371 -0.78173 O -5.16599 0.13788 -0.50405 O -3.81278 -1.266 -1.62685 O -1.06079 -0.27334 1.36699 H -2.0041 -1.7985 0.31131 C -2.10405 0.15162 2.24279 C -1.67078 1.45126 2.89634 H -1.4625 2.20268 2.12573 H -2.46296 1.81952 3.55998 H -0.76319 1.28311 3.49078 C -2.45547 -0.94365 3.23776 H -2.69614 -1.87305 2.70691 H -1.60688 -1.12086 3.91107 H -3.32394 -0.64111 3.83698 C -6.30423 -0.31543 -1.26468 H 0.56836 -1.92111 1.59661 Pd 1.24708 0.45756 -0.42327 C 1.07052 -2.34336 0.73013 H 1.66611 -4.13954 1.7625 C 1.11824 -1.62129 -0.47234 C 1.69546 -3.59147 0.81863 C 1.75027 -2.18575 -1.59625 C 2.3604 -4.13349 -0.28678 C 2.38578 -3.42506 -1.49528 H 1.74573 -1.65504 -2.54925 H 2.84876 -5.10663 -0.21133 H 2.89384 -3.84303 -2.36661 H -6.14326 -0.1259 -2.33367 H -6.46802 -1.38749 -1.09698 H -7.15599 0.26365 -0.89599 H 6.15614 0.16275 1.14619 O 4.40965 0.3769 -0.71487 H 4.94901 0.40862 2.45884 C 4.08918 0.20144 0.47274 C 5.15943 -0.1099 1.51363 O 2.89235 0.2319 0.93571 H 5.1423 -1.19195 1.71782 N 1.59106 2.51578 -0.45973 C 1.83345 3.64433 -0.4568 H 2.69717 5.31446 0.4577 C 2.13907 5.061 -0.4546 H 1.20461 5.63854 -0.48556 H 2.74925 5.30466 -1.33574 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 -2.457320 1.521269 -0.589060 2 6 0 -1.341960 1.672799 -1.319100 3 6 0 -0.450100 0.542489 -1.634750 4 6 0 -0.679060 -0.722111 -1.003470 5 6 0 -2.850220 0.194089 0.032330 6 6 0 -1.645930 -0.768881 0.171580 7 1 0 -3.138400 2.351179 -0.399190 8 1 0 -1.093160 2.646739 -1.742250 9 1 0 -0.758530 -1.587701 -1.652490 10 1 0 -0.071410 0.520599 -2.661980 11 8 0 -3.247290 0.370179 1.389410 12 6 0 -3.992200 -0.413711 -0.781730 13 8 0 -5.165990 0.137879 -0.504050 14 8 0 -3.812780 -1.266001 -1.626850 15 8 0 -1.060790 -0.273341 1.366990 16 1 0 -2.004100 -1.798501 0.311310 17 6 0 -2.104050 0.151619 2.242790 18 6 0 -1.670780 1.451259 2.896340 19 1 0 -1.462500 2.202679 2.125730 20 1 0 -2.462960 1.819519 3.559980 21 1 0 -0.763190 1.283109 3.490780 22 6 0 -2.455470 -0.943651 3.237760 23 1 0 -2.696140 -1.873051 2.706910 24 1 0 -1.606880 -1.120861 3.911070 25 1 0 -3.323940 -0.641111 3.836980 26 6 0 -6.304230 -0.315431 -1.264680 27 1 0 0.568360 -1.921111 1.596610 28 46 0 1.247080 0.457559 -0.423270 29 6 0 1.070520 -2.343361 0.730130 30 1 0 1.666110 -4.139541 1.762500 31 6 0 1.118240 -1.621291 -0.472340 32 6 0 1.695460 -3.591471 0.818630 33 6 0 1.750270 -2.185751 -1.596250 34 6 0 2.360400 -4.133491 -0.286780 35 6 0 2.385780 -3.425061 -1.495280 36 1 0 1.745730 -1.655041 -2.549250 37 1 0 2.848760 -5.106631 -0.211330 38 1 0 2.893840 -3.843031 -2.366610 39 1 0 -6.143260 -0.125901 -2.333670 40 1 0 -6.468020 -1.387491 -1.096980 41 1 0 -7.155990 0.263649 -0.895990 42 1 0 6.156140 0.162749 1.146190 43 8 0 4.409650 0.376899 -0.714870 44 1 0 4.949010 0.408619 2.458840 45 6 0 4.089180 0.201439 0.472740 46 6 0 5.159430 -0.109901 1.513630 47 8 0 2.892350 0.231899 0.935710 48 1 0 5.142300 -1.191951 1.717820 49 7 0 1.591060 2.515779 -0.459730 50 6 0 1.833450 3.644329 -0.456800 51 1 0 2.697170 5.314459 0.457700 52 6 0 2.139070 5.060999 -0.454600 53 1 0 1.204610 5.638539 -0.485560 54 1 0 2.749250 5.304659 -1.335740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2161549 0.1130944 0.0956935 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 3238.7185992056 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 = 3238.6498906613 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 = 3238.6458087037 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 89253 NPrTT= 268250 LenC2= 73717 LenP2D= 151643. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1058 RedAO= T EigKep= 6.95D-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= 43183308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1616 1285. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3580. Iteration 1 A^-1*A deviation from orthogonality is 7.10D-15 for 1289 1225. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.06050 SCF Done: E(RB3LYP) = -1449.93327128 A.U. after 18 cycles NFock= 18 Conv=0.46D-08 -V/T= 2.0638 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 -- -19.18212 -19.14237 -19.14168 -19.12459 -19.08408 Alpha occ. eigenvalues -- -19.06133 -14.35135 -10.31096 -10.28010 -10.25617 Alpha occ. eigenvalues -- -10.25341 -10.24631 -10.24277 -10.22653 -10.22254 Alpha occ. eigenvalues -- -10.20902 -10.20279 -10.19573 -10.18724 -10.18141 Alpha occ. eigenvalues -- -10.17615 -10.17559 -10.17514 -10.17450 -10.17260 Alpha occ. eigenvalues -- -10.15820 -10.15806 -10.15193 -3.46591 -2.15744 Alpha occ. eigenvalues -- -2.15431 -2.12351 -1.12116 -1.09891 -1.02979 Alpha occ. eigenvalues -- -1.02715 -1.00674 -0.94110 -0.93830 -0.86102 Alpha occ. eigenvalues -- -0.85025 -0.79594 -0.77244 -0.77168 -0.74598 Alpha occ. eigenvalues -- -0.74409 -0.73456 -0.71714 -0.70756 -0.69603 Alpha occ. eigenvalues -- -0.64984 -0.62239 -0.60237 -0.59147 -0.58693 Alpha occ. eigenvalues -- -0.57547 -0.55226 -0.52884 -0.52359 -0.51598 Alpha occ. eigenvalues -- -0.50922 -0.50713 -0.49374 -0.48594 -0.47825 Alpha occ. eigenvalues -- -0.47257 -0.46779 -0.45669 -0.45573 -0.45469 Alpha occ. eigenvalues -- -0.45112 -0.44633 -0.44350 -0.43630 -0.43042 Alpha occ. eigenvalues -- -0.42999 -0.42862 -0.42475 -0.41815 -0.41138 Alpha occ. eigenvalues -- -0.40269 -0.39709 -0.39035 -0.38670 -0.38224 Alpha occ. eigenvalues -- -0.37884 -0.37639 -0.37305 -0.36864 -0.36659 Alpha occ. eigenvalues -- -0.36535 -0.36156 -0.35403 -0.35085 -0.34814 Alpha occ. eigenvalues -- -0.34065 -0.33833 -0.32190 -0.31718 -0.30716 Alpha occ. eigenvalues -- -0.29821 -0.28638 -0.28013 -0.27151 -0.26501 Alpha occ. eigenvalues -- -0.25830 -0.25361 -0.25080 -0.24458 -0.23741 Alpha occ. eigenvalues -- -0.22451 -0.21934 Alpha virt. eigenvalues -- -0.06855 -0.03217 -0.01524 -0.01510 0.00526 Alpha virt. eigenvalues -- 0.01030 0.01474 0.01945 0.03348 0.03843 Alpha virt. eigenvalues -- 0.04219 0.04726 0.05231 0.05840 0.06777 Alpha virt. eigenvalues -- 0.07085 0.07321 0.07839 0.08045 0.08654 Alpha virt. eigenvalues -- 0.09317 0.09480 0.10201 0.10825 0.10996 Alpha virt. eigenvalues -- 0.11052 0.11409 0.11646 0.11998 0.12379 Alpha virt. eigenvalues -- 0.12500 0.12866 0.13008 0.13022 0.13608 Alpha virt. eigenvalues -- 0.13891 0.14551 0.14779 0.15320 0.15446 Alpha virt. eigenvalues -- 0.15688 0.16025 0.16299 0.16522 0.16852 Alpha virt. eigenvalues -- 0.17297 0.17779 0.18082 0.18402 0.18841 Alpha virt. eigenvalues -- 0.18871 0.19674 0.20170 0.20263 0.21167 Alpha virt. eigenvalues -- 0.21403 0.21556 0.21702 0.21968 0.22315 Alpha virt. eigenvalues -- 0.22925 0.23119 0.23804 0.23861 0.24358 Alpha virt. eigenvalues -- 0.24546 0.24884 0.25317 0.25538 0.26695 Alpha virt. eigenvalues -- 0.27121 0.27306 0.27453 0.28023 0.28251 Alpha virt. eigenvalues -- 0.28525 0.28782 0.29481 0.29705 0.30116 Alpha virt. eigenvalues -- 0.30495 0.30672 0.31118 0.31784 0.31919 Alpha virt. eigenvalues -- 0.32319 0.32877 0.33453 0.33838 0.33953 Alpha virt. eigenvalues -- 0.34557 0.34648 0.35131 0.35731 0.36701 Alpha virt. eigenvalues -- 0.36747 0.37253 0.37534 0.37855 0.38298 Alpha virt. eigenvalues -- 0.38689 0.38833 0.39510 0.39711 0.39992 Alpha virt. eigenvalues -- 0.40354 0.40599 0.40709 0.40847 0.41239 Alpha virt. eigenvalues -- 0.41406 0.41609 0.41798 0.42362 0.42423 Alpha virt. eigenvalues -- 0.42726 0.43385 0.43617 0.44078 0.44491 Alpha virt. eigenvalues -- 0.44831 0.45076 0.45203 0.45485 0.45680 Alpha virt. eigenvalues -- 0.45902 0.46030 0.46221 0.46810 0.47025 Alpha virt. eigenvalues -- 0.47148 0.47481 0.48090 0.48186 0.48404 Alpha virt. eigenvalues -- 0.48529 0.48806 0.49184 0.49385 0.49454 Alpha virt. eigenvalues -- 0.49877 0.50207 0.50327 0.50504 0.51607 Alpha virt. eigenvalues -- 0.51787 0.52326 0.52576 0.53211 0.53493 Alpha virt. eigenvalues -- 0.53843 0.54428 0.54473 0.55405 0.55518 Alpha virt. eigenvalues -- 0.55890 0.56874 0.57283 0.57284 0.58144 Alpha virt. eigenvalues -- 0.58563 0.58925 0.59322 0.60010 0.60192 Alpha virt. eigenvalues -- 0.60881 0.61069 0.61569 0.62257 0.62734 Alpha virt. eigenvalues -- 0.63039 0.63326 0.64315 0.64738 0.65340 Alpha virt. eigenvalues -- 0.65925 0.66997 0.67181 0.67368 0.67735 Alpha virt. eigenvalues -- 0.67895 0.68236 0.68903 0.69686 0.70188 Alpha virt. eigenvalues -- 0.70349 0.71039 0.71997 0.72894 0.73606 Alpha virt. eigenvalues -- 0.73761 0.74197 0.74679 0.75422 0.75523 Alpha virt. eigenvalues -- 0.76307 0.77127 0.77458 0.78071 0.78223 Alpha virt. eigenvalues -- 0.79116 0.79433 0.79515 0.81255 0.81487 Alpha virt. eigenvalues -- 0.81714 0.82425 0.82716 0.84013 0.84324 Alpha virt. eigenvalues -- 0.84565 0.85747 0.85880 0.86124 0.86418 Alpha virt. eigenvalues -- 0.87485 0.87951 0.88348 0.88585 0.89229 Alpha virt. eigenvalues -- 0.90101 0.90507 0.90756 0.90955 0.91238 Alpha virt. eigenvalues -- 0.92045 0.93219 0.93487 0.94110 0.94906 Alpha virt. eigenvalues -- 0.95574 0.95789 0.96066 0.96576 0.96962 Alpha virt. eigenvalues -- 0.97340 0.98220 0.99058 0.99335 0.99670 Alpha virt. eigenvalues -- 1.00650 1.00840 1.01983 1.02840 1.03052 Alpha virt. eigenvalues -- 1.03394 1.03712 1.04138 1.04837 1.05014 Alpha virt. eigenvalues -- 1.05474 1.05798 1.06684 1.07252 1.07550 Alpha virt. eigenvalues -- 1.08779 1.09354 1.09612 1.10314 1.10739 Alpha virt. eigenvalues -- 1.11451 1.11993 1.12630 1.12898 1.13614 Alpha virt. eigenvalues -- 1.14742 1.15027 1.15555 1.16900 1.17647 Alpha virt. eigenvalues -- 1.18152 1.19213 1.19678 1.20113 1.21039 Alpha virt. eigenvalues -- 1.21731 1.21911 1.22572 1.22776 1.23169 Alpha virt. eigenvalues -- 1.23533 1.24103 1.24581 1.25104 1.25507 Alpha virt. eigenvalues -- 1.26789 1.27493 1.28053 1.28723 1.28928 Alpha virt. eigenvalues -- 1.29781 1.29938 1.31147 1.31525 1.31641 Alpha virt. eigenvalues -- 1.32454 1.33554 1.33842 1.34986 1.35287 Alpha virt. eigenvalues -- 1.35906 1.37332 1.37601 1.38134 1.39680 Alpha virt. eigenvalues -- 1.40187 1.40914 1.41482 1.43040 1.43736 Alpha virt. eigenvalues -- 1.44778 1.44793 1.45748 1.46850 1.47443 Alpha virt. eigenvalues -- 1.47717 1.48631 1.49016 1.49359 1.50116 Alpha virt. eigenvalues -- 1.50169 1.50394 1.50476 1.51069 1.51331 Alpha virt. eigenvalues -- 1.51723 1.52241 1.52478 1.53062 1.53193 Alpha virt. eigenvalues -- 1.53548 1.53948 1.54387 1.54847 1.55246 Alpha virt. eigenvalues -- 1.55546 1.55743 1.56189 1.56414 1.56856 Alpha virt. eigenvalues -- 1.57264 1.57762 1.58176 1.58504 1.58803 Alpha virt. eigenvalues -- 1.59309 1.60041 1.61016 1.61150 1.61498 Alpha virt. eigenvalues -- 1.62080 1.62944 1.63308 1.63482 1.64356 Alpha virt. eigenvalues -- 1.64821 1.65404 1.66787 1.67315 1.67779 Alpha virt. eigenvalues -- 1.68644 1.69244 1.69934 1.70384 1.71668 Alpha virt. eigenvalues -- 1.72054 1.72543 1.72749 1.73540 1.73772 Alpha virt. eigenvalues -- 1.74697 1.75302 1.76350 1.77512 1.78243 Alpha virt. eigenvalues -- 1.79144 1.79787 1.79937 1.80683 1.81319 Alpha virt. eigenvalues -- 1.82605 1.83077 1.83673 1.84832 1.85228 Alpha virt. eigenvalues -- 1.86736 1.86925 1.88153 1.88760 1.89621 Alpha virt. eigenvalues -- 1.90294 1.90435 1.91658 1.92154 1.92546 Alpha virt. eigenvalues -- 1.93243 1.94179 1.94464 1.94940 1.95999 Alpha virt. eigenvalues -- 1.96319 1.97023 1.97327 1.97732 1.98647 Alpha virt. eigenvalues -- 1.99252 1.99493 2.00265 2.00905 2.01119 Alpha virt. eigenvalues -- 2.01837 2.02534 2.02655 2.03594 2.04484 Alpha virt. eigenvalues -- 2.05234 2.05430 2.06065 2.07146 2.07809 Alpha virt. eigenvalues -- 2.08272 2.08825 2.09760 2.09827 2.10740 Alpha virt. eigenvalues -- 2.11191 2.11401 2.12268 2.12527 2.13698 Alpha virt. eigenvalues -- 2.14215 2.14977 2.15625 2.16575 2.16946 Alpha virt. eigenvalues -- 2.17767 2.17977 2.18890 2.19432 2.19919 Alpha virt. eigenvalues -- 2.19984 2.20679 2.21272 2.21944 2.22429 Alpha virt. eigenvalues -- 2.22944 2.23365 2.24352 2.25143 2.25209 Alpha virt. eigenvalues -- 2.25657 2.26503 2.26998 2.27500 2.27956 Alpha virt. eigenvalues -- 2.28688 2.29510 2.29783 2.30493 2.31573 Alpha virt. eigenvalues -- 2.31597 2.32560 2.33441 2.33543 2.34893 Alpha virt. eigenvalues -- 2.35536 2.35945 2.36387 2.36728 2.37248 Alpha virt. eigenvalues -- 2.37340 2.38174 2.38471 2.38877 2.39445 Alpha virt. eigenvalues -- 2.39660 2.40748 2.41355 2.41741 2.42507 Alpha virt. eigenvalues -- 2.43352 2.43545 2.44323 2.44958 2.45679 Alpha virt. eigenvalues -- 2.46490 2.47628 2.48278 2.48452 2.48803 Alpha virt. eigenvalues -- 2.49217 2.49692 2.50065 2.50896 2.51423 Alpha virt. eigenvalues -- 2.51967 2.52885 2.53341 2.53766 2.53874 Alpha virt. eigenvalues -- 2.54800 2.55348 2.55766 2.56436 2.56632 Alpha virt. eigenvalues -- 2.56894 2.57458 2.58139 2.58664 2.59009 Alpha virt. eigenvalues -- 2.60301 2.61048 2.61203 2.61361 2.61940 Alpha virt. eigenvalues -- 2.62016 2.63229 2.63323 2.63832 2.64410 Alpha virt. eigenvalues -- 2.65097 2.65550 2.66403 2.66544 2.67018 Alpha virt. eigenvalues -- 2.67234 2.67948 2.68365 2.69392 2.69996 Alpha virt. eigenvalues -- 2.70417 2.70834 2.71059 2.72107 2.72648 Alpha virt. eigenvalues -- 2.73070 2.73265 2.73663 2.74030 2.75061 Alpha virt. eigenvalues -- 2.75444 2.75966 2.76076 2.76800 2.76978 Alpha virt. eigenvalues -- 2.77612 2.77801 2.78292 2.78501 2.79232 Alpha virt. eigenvalues -- 2.79911 2.80705 2.81251 2.81880 2.82163 Alpha virt. eigenvalues -- 2.83186 2.83514 2.84275 2.84516 2.85742 Alpha virt. eigenvalues -- 2.86049 2.87178 2.87828 2.88296 2.88738 Alpha virt. eigenvalues -- 2.89941 2.90008 2.91034 2.91627 2.91993 Alpha virt. eigenvalues -- 2.92600 2.93240 2.93582 2.95146 2.96061 Alpha virt. eigenvalues -- 2.96193 2.96904 2.97480 2.98112 2.98584 Alpha virt. eigenvalues -- 2.99259 2.99509 3.00417 3.00708 3.01416 Alpha virt. eigenvalues -- 3.02056 3.02674 3.03506 3.04254 3.05340 Alpha virt. eigenvalues -- 3.05376 3.06378 3.06711 3.06928 3.07687 Alpha virt. eigenvalues -- 3.08313 3.09187 3.10140 3.10441 3.10962 Alpha virt. eigenvalues -- 3.11302 3.12309 3.12892 3.13320 3.13446 Alpha virt. eigenvalues -- 3.14021 3.14716 3.14935 3.15254 3.15946 Alpha virt. eigenvalues -- 3.16156 3.16733 3.17141 3.17682 3.18042 Alpha virt. eigenvalues -- 3.18882 3.19465 3.19674 3.20763 3.21007 Alpha virt. eigenvalues -- 3.21585 3.21670 3.22953 3.23288 3.23507 Alpha virt. eigenvalues -- 3.24167 3.24726 3.25505 3.25763 3.26647 Alpha virt. eigenvalues -- 3.27118 3.27813 3.27840 3.28190 3.28980 Alpha virt. eigenvalues -- 3.29279 3.30176 3.30502 3.30682 3.30949 Alpha virt. eigenvalues -- 3.31759 3.32373 3.32553 3.33299 3.33924 Alpha virt. eigenvalues -- 3.34100 3.34516 3.34706 3.35507 3.35981 Alpha virt. eigenvalues -- 3.36247 3.36608 3.36754 3.37863 3.38059 Alpha virt. eigenvalues -- 3.39006 3.39705 3.40009 3.40450 3.41524 Alpha virt. eigenvalues -- 3.42077 3.42664 3.43560 3.44407 3.44853 Alpha virt. eigenvalues -- 3.45242 3.45390 3.46324 3.47369 3.47640 Alpha virt. eigenvalues -- 3.47679 3.48034 3.48939 3.49070 3.49841 Alpha virt. eigenvalues -- 3.49934 3.50562 3.50752 3.51689 3.51798 Alpha virt. eigenvalues -- 3.52258 3.52746 3.52844 3.53998 3.54255 Alpha virt. eigenvalues -- 3.54615 3.54839 3.55628 3.56139 3.56832 Alpha virt. eigenvalues -- 3.57477 3.58863 3.59544 3.60204 3.60434 Alpha virt. eigenvalues -- 3.60694 3.62545 3.62899 3.63538 3.63596 Alpha virt. eigenvalues -- 3.64826 3.64913 3.66122 3.67216 3.68503 Alpha virt. eigenvalues -- 3.68862 3.70159 3.71106 3.71274 3.72203 Alpha virt. eigenvalues -- 3.72895 3.73079 3.75099 3.77305 3.77875 Alpha virt. eigenvalues -- 3.78548 3.79107 3.80689 3.81753 3.83808 Alpha virt. eigenvalues -- 3.84750 3.85010 3.86494 3.88240 3.89921 Alpha virt. eigenvalues -- 3.90455 3.90761 3.91337 3.92001 3.92338 Alpha virt. eigenvalues -- 3.92789 3.93569 3.94757 3.95709 3.96158 Alpha virt. eigenvalues -- 3.97722 3.97920 3.98433 3.99702 4.00912 Alpha virt. eigenvalues -- 4.01326 4.02311 4.03845 4.04087 4.04768 Alpha virt. eigenvalues -- 4.05905 4.07129 4.08169 4.08804 4.09285 Alpha virt. eigenvalues -- 4.09613 4.11351 4.11892 4.12863 4.13404 Alpha virt. eigenvalues -- 4.14201 4.15492 4.16395 4.17220 4.19873 Alpha virt. eigenvalues -- 4.20329 4.21413 4.21767 4.23078 4.23967 Alpha virt. eigenvalues -- 4.25025 4.25916 4.26790 4.27699 4.28321 Alpha virt. eigenvalues -- 4.30118 4.31456 4.32145 4.32904 4.34856 Alpha virt. eigenvalues -- 4.35035 4.35297 4.36251 4.37588 4.38030 Alpha virt. eigenvalues -- 4.38620 4.39077 4.39641 4.40298 4.40509 Alpha virt. eigenvalues -- 4.41441 4.42695 4.43456 4.45192 4.45628 Alpha virt. eigenvalues -- 4.45911 4.48561 4.48933 4.49642 4.51432 Alpha virt. eigenvalues -- 4.53573 4.55819 4.57372 4.58005 4.59986 Alpha virt. eigenvalues -- 4.62115 4.62994 4.63209 4.65193 4.65357 Alpha virt. eigenvalues -- 4.67251 4.68658 4.69442 4.71164 4.72639 Alpha virt. eigenvalues -- 4.73811 4.77078 4.78164 4.81187 4.83174 Alpha virt. eigenvalues -- 4.85125 4.86739 4.88599 4.89360 4.91757 Alpha virt. eigenvalues -- 4.92001 4.94479 4.95846 4.97062 4.99329 Alpha virt. eigenvalues -- 5.03165 5.07199 5.10627 5.12732 5.13491 Alpha virt. eigenvalues -- 5.13814 5.15018 5.15874 5.16677 5.18131 Alpha virt. eigenvalues -- 5.18991 5.19399 5.21962 5.22144 5.24188 Alpha virt. eigenvalues -- 5.24357 5.28355 5.29491 5.32948 5.34902 Alpha virt. eigenvalues -- 5.36935 5.39067 5.40111 5.41581 5.44347 Alpha virt. eigenvalues -- 5.49031 5.55165 5.55940 5.56446 5.57471 Alpha virt. eigenvalues -- 5.60534 5.62921 5.63502 5.66443 5.67728 Alpha virt. eigenvalues -- 5.68675 5.77035 5.82273 5.83354 5.85539 Alpha virt. eigenvalues -- 5.87483 5.89246 5.92628 5.92948 5.95559 Alpha virt. eigenvalues -- 6.00291 6.06011 6.07510 6.07687 6.07797 Alpha virt. eigenvalues -- 6.12873 6.15056 6.15883 6.22119 6.24074 Alpha virt. eigenvalues -- 6.26609 6.33757 6.37644 6.39376 6.40668 Alpha virt. eigenvalues -- 6.40862 6.47141 6.52974 6.53903 6.60725 Alpha virt. eigenvalues -- 6.64535 6.67324 6.73344 6.77385 6.77971 Alpha virt. eigenvalues -- 6.81972 6.83087 6.83701 6.88718 6.89462 Alpha virt. eigenvalues -- 6.89871 6.98350 6.99775 7.00412 7.04907 Alpha virt. eigenvalues -- 7.12076 7.13755 7.16372 7.18905 7.22612 Alpha virt. eigenvalues -- 7.25173 7.28537 7.35808 7.41664 7.47390 Alpha virt. eigenvalues -- 7.52824 22.19512 22.27214 22.28088 22.34881 Alpha virt. eigenvalues -- 22.35274 22.38142 22.39005 22.53236 22.56773 Alpha virt. eigenvalues -- 22.59992 22.60996 22.68012 22.69552 22.79360 Alpha virt. eigenvalues -- 22.81565 22.87480 22.89788 23.07081 23.41301 Alpha virt. eigenvalues -- 23.41356 23.47958 32.52435 32.60694 43.82139 Alpha virt. eigenvalues -- 43.92470 43.99697 44.13759 44.51098 44.58536 Alpha virt. eigenvalues -- 105.33049 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.361432 2 C -0.158744 3 C -0.015357 4 C -0.318626 5 C 0.502441 6 C 0.154690 7 H 0.148970 8 H 0.155744 9 H 0.175796 10 H 0.159094 11 O -0.375223 12 C 0.267236 13 O -0.250888 14 O -0.368064 15 O -0.368913 16 H 0.113296 17 C 0.402711 18 C -0.418592 19 H 0.141958 20 H 0.133513 21 H 0.134612 22 C -0.397393 23 H 0.134913 24 H 0.128952 25 H 0.133598 26 C -0.212687 27 H 0.171254 28 Pd 0.081401 29 C -0.261434 30 H 0.144887 31 C 0.461884 32 C -0.171317 33 C -0.274483 34 C -0.143572 35 C -0.148784 36 H 0.157852 37 H 0.149459 38 H 0.146516 39 H 0.146063 40 H 0.147370 41 H 0.155693 42 H 0.115012 43 O -0.518571 44 H 0.123004 45 C 0.425911 46 C -0.389419 47 O -0.548280 48 H 0.132962 49 N -0.061431 50 C 0.035176 51 H 0.188346 52 C -0.282693 53 H 0.187233 54 H 0.188354 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.212462 2 C -0.002999 3 C 0.143738 4 C -0.142830 5 C 0.502441 6 C 0.267986 11 O -0.375223 12 C 0.267236 13 O -0.250888 14 O -0.368064 15 O -0.368913 17 C 0.402711 18 C -0.008508 22 C 0.000069 26 C 0.236439 28 Pd 0.081401 29 C -0.090181 31 C 0.461884 32 C -0.026430 33 C -0.116631 34 C 0.005887 35 C -0.002268 43 O -0.518571 45 C 0.425911 46 C -0.018441 47 O -0.548280 49 N -0.061431 50 C 0.035176 52 C 0.281240 Electronic spatial extent (au): = 12010.4608 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3941 Y= 7.3775 Z= -0.1546 Tot= 11.1764 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.5805 YY= -131.6554 ZZ= -175.5224 XY= 8.1385 XZ= 4.8594 YZ= -8.0138 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.6611 YY= 36.2641 ZZ= -7.6030 XY= 8.1385 XZ= 4.8594 YZ= -8.0138 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -274.7731 YYY= 265.5513 ZZZ= -4.3365 XYY= 131.6147 XXY= 30.0354 XXZ= -0.4307 XZZ= 3.6570 YZZ= 17.0117 YYZ= -21.1362 XYZ= 14.4607 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8645.8077 YYYY= -3045.3454 ZZZZ= -2145.5817 XXXY= 146.8651 XXXZ= 482.6532 YYYX= 419.9774 YYYZ= -166.0631 ZZZX= -110.5562 ZZZY= -12.8375 XXYY= -2005.5497 XXZZ= -1930.0628 YYZZ= -1055.1065 XXYZ= -28.2706 YYXZ= -84.0877 ZZXY= -14.4973 N-N= 3.238645808704D+03 E-N=-9.839923247366D+03 KE= 1.363013471661D+03 1\1\GINC-HEBBE12-8\SP\RB3LYP\Gen\C21H25N1O6Pd1\ROOT\16-Sep-2019\0\\# B 3LYP/gen pseudo=read EmpiricalDispersion=GD3 SP scrf=(solvent=acetonit rile,SMD)\\TS7_OAc-Ztu_ts1_B3LYP-TZVP_SP\\0,1\C,0,-2.45732,1.52127,-0. 58906\C,0,-1.34196,1.6728,-1.3191\C,0,-0.4501,0.54249,-1.63475\C,0,-0. 67906,-0.72211,-1.00347\C,0,-2.85022,0.19409,0.03233\C,0,-1.64593,-0.7 6888,0.17158\H,0,-3.1384,2.35118,-0.39919\H,0,-1.09316,2.64674,-1.7422 5\H,0,-0.75853,-1.5877,-1.65249\H,0,-0.07141,0.5206,-2.66198\O,0,-3.24 729,0.37018,1.38941\C,0,-3.9922,-0.41371,-0.78173\O,0,-5.16599,0.13788 ,-0.50405\O,0,-3.81278,-1.266,-1.62685\O,0,-1.06079,-0.27334,1.36699\H ,0,-2.0041,-1.7985,0.31131\C,0,-2.10405,0.15162,2.24279\C,0,-1.67078,1 .45126,2.89634\H,0,-1.4625,2.20268,2.12573\H,0,-2.46296,1.81952,3.5599 8\H,0,-0.76319,1.28311,3.49078\C,0,-2.45547,-0.94365,3.23776\H,0,-2.69 614,-1.87305,2.70691\H,0,-1.60688,-1.12086,3.91107\H,0,-3.32394,-0.641 11,3.83698\C,0,-6.30423,-0.31543,-1.26468\H,0,0.56836,-1.92111,1.59661 \Pd,0,1.24708,0.45756,-0.42327\C,0,1.07052,-2.34336,0.73013\H,0,1.6661 1,-4.13954,1.7625\C,0,1.11824,-1.62129,-0.47234\C,0,1.69546,-3.59147,0 .81863\C,0,1.75027,-2.18575,-1.59625\C,0,2.3604,-4.13349,-0.28678\C,0, 2.38578,-3.42506,-1.49528\H,0,1.74573,-1.65504,-2.54925\H,0,2.84876,-5 .10663,-0.21133\H,0,2.89384,-3.84303,-2.36661\H,0,-6.14326,-0.1259,-2. 33367\H,0,-6.46802,-1.38749,-1.09698\H,0,-7.15599,0.26365,-0.89599\H,0 ,6.15614,0.16275,1.14619\O,0,4.40965,0.3769,-0.71487\H,0,4.94901,0.408 62,2.45884\C,0,4.08918,0.20144,0.47274\C,0,5.15943,-0.1099,1.51363\O,0 ,2.89235,0.2319,0.93571\H,0,5.1423,-1.19195,1.71782\N,0,1.59106,2.5157 8,-0.45973\C,0,1.83345,3.64433,-0.4568\H,0,2.69717,5.31446,0.4577\C,0, 2.13907,5.061,-0.4546\H,0,1.20461,5.63854,-0.48556\H,0,2.74925,5.30466 ,-1.33574\\Version=ES64L-G16RevB.01\State=1-A\HF=-1449.9332713\RMSD=4. 578e-09\Dipole=-3.302489,2.9025331,-0.0608373\Quadrupole=-21.3088176,2 6.9614397,-5.6526221,6.0507796,3.612816,-5.9580577\PG=C01 [X(C21H25N1O 6Pd1)]\\@ ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 7 hours 56 minutes 35.1 seconds. Elapsed time: 0 days 0 hours 23 minutes 52.9 seconds. File lengths (MBytes): RWF= 823 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 16 08:51:42 2019.