Entering Gaussian System, Link 0=g16 Initial command: /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe "/local/tmp.4602487/Gau-14550.inp" -scrdir="/local/tmp.4602487/" Entering Link 1 = /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe PID= 14551. 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 11-Sep-2019 ****************************************** %Chk=TS4_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; ----------------------------- TS4_OAc-Ztu_ts1_B3LYP-TZVP_SP ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.66895 -0.48325 -0.72633 C 0.06116 -1.72847 -0.42134 C 0.48412 -2.45676 0.78087 C 1.48488 -2.0226 1.56667 C 2.05381 -0.21401 -0.1406 C 2.33187 -0.81954 1.24775 H 0.56676 -0.1069 -1.74234 H -0.36585 -2.30332 -1.24637 H 1.75921 -2.56212 2.47424 H -0.06372 -3.36475 1.0377 O 2.92826 -0.97937 -0.98167 C 2.50158 1.26017 -0.23468 O 2.40952 1.69756 -1.48792 O 2.94016 1.91248 0.68411 O 3.71767 -1.17779 1.14867 H 2.26707 -0.06657 2.03931 C 4.0378 -1.48205 -0.20884 C 4.13548 -2.98252 -0.43825 H 3.20201 -3.47061 -0.13747 H 4.32533 -3.18674 -1.50042 H 4.96524 -3.39351 0.15109 C 5.30976 -0.73695 -0.58303 H 5.176 0.34107 -0.43459 H 6.1416 -1.08198 0.04498 H 5.55971 -0.92951 -1.63419 C 2.82879 3.04825 -1.74373 H -0.69493 2.04442 -1.64292 Pd -1.61632 -0.53309 0.00754 C -0.50537 2.20244 -0.58257 H -0.45762 4.3499 -0.76001 C -0.41543 1.10352 0.28719 C -0.37182 3.49901 -0.08189 C -0.13731 1.31237 1.64896 C -0.12981 3.70788 1.28196 C -0.0118 2.61305 2.14428 H -0.04505 0.46426 2.32719 H -0.02337 4.72293 1.66845 H 0.18463 2.7689 3.20662 H 3.90437 3.15148 -1.55116 H 2.60991 3.23239 -2.79963 H 2.26881 3.74576 -1.10954 H -5.6517 2.56827 -0.74819 O -3.71786 1.13612 -1.65074 H -5.39915 2.0527 0.95897 C -3.89317 1.33014 -0.43634 C -4.9054 2.36966 0.0308 O -3.26074 0.7392 0.51256 H -4.36364 3.30502 0.24274 N -2.92394 -2.16909 -0.14854 C -3.67491 -3.04293 -0.22361 H -5.53015 -3.88696 0.24351 C -4.62039 -4.13721 -0.32009 H -4.17069 -5.04935 0.09654 H -4.87896 -4.30568 -1.37499 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 0.668949 -0.483250 -0.726329 2 6 0 0.061159 -1.728470 -0.421339 3 6 0 0.484120 -2.456760 0.780871 4 6 0 1.484879 -2.022600 1.566671 5 6 0 2.053809 -0.214010 -0.140599 6 6 0 2.331869 -0.819540 1.247751 7 1 0 0.566759 -0.106900 -1.742339 8 1 0 -0.365850 -2.303321 -1.246369 9 1 0 1.759210 -2.562120 2.474241 10 1 0 -0.063720 -3.364751 1.037701 11 8 0 2.928259 -0.979369 -0.981669 12 6 0 2.501578 1.260170 -0.234679 13 8 0 2.409518 1.697560 -1.487919 14 8 0 2.940158 1.912481 0.684111 15 8 0 3.717669 -1.177789 1.148671 16 1 0 2.267069 -0.066570 2.039311 17 6 0 4.037799 -1.482049 -0.208839 18 6 0 4.135480 -2.982519 -0.438249 19 1 0 3.202010 -3.470609 -0.137469 20 1 0 4.325330 -3.186739 -1.500419 21 1 0 4.965240 -3.393509 0.151091 22 6 0 5.309759 -0.736949 -0.583029 23 1 0 5.175999 0.341071 -0.434589 24 1 0 6.141599 -1.081978 0.044981 25 1 0 5.559709 -0.929508 -1.634189 26 6 0 2.828788 3.048251 -1.743729 27 1 0 -0.694932 2.044419 -1.642919 28 46 0 -1.616321 -0.533091 0.007541 29 6 0 -0.505372 2.202439 -0.582569 30 1 0 -0.457623 4.349899 -0.760009 31 6 0 -0.415432 1.103519 0.287191 32 6 0 -0.371823 3.499009 -0.081889 33 6 0 -0.137312 1.312369 1.648961 34 6 0 -0.129813 3.707879 1.281961 35 6 0 -0.011802 2.613049 2.144281 36 1 0 -0.045052 0.464259 2.327191 37 1 0 -0.023373 4.722929 1.668451 38 1 0 0.184628 2.768900 3.206621 39 1 0 3.904367 3.151481 -1.551159 40 1 0 2.609907 3.232390 -2.799629 41 1 0 2.268807 3.745760 -1.109539 42 1 0 -5.651702 2.568267 -0.748189 43 8 0 -3.717862 1.136118 -1.650739 44 1 0 -5.399152 2.052697 0.958971 45 6 0 -3.893172 1.330138 -0.436339 46 6 0 -4.905402 2.369658 0.030801 47 8 0 -3.260742 0.739198 0.512561 48 1 0 -4.363643 3.305018 0.242741 49 7 0 -2.923941 -2.169092 -0.148539 50 6 0 -3.674910 -3.042932 -0.223609 51 1 0 -5.530150 -3.886963 0.243511 52 6 0 -4.620390 -4.137212 -0.320089 53 1 0 -4.170689 -5.049352 0.096541 54 1 0 -4.878960 -4.305682 -1.374989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2257406 0.1237847 0.0918847 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 3287.2387576939 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 = 3287.1641817188 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 = 3287.1599910507 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 89253 NPrTT= 268250 LenC2= 74132 LenP2D= 153960. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1058 RedAO= T EigKep= 5.57D-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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2627 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 1.20D-14 for 1264 1222. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.05925 SCF Done: E(RB3LYP) = -1449.93746844 A.U. after 18 cycles NFock= 18 Conv=0.48D-08 -V/T= 2.0638 SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.63 (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 -- -19.17587 -19.14520 -19.13706 -19.12014 -19.08537 Alpha occ. eigenvalues -- -19.06208 -14.35078 -10.30528 -10.27939 -10.26157 Alpha occ. eigenvalues -- -10.25412 -10.24672 -10.23568 -10.23040 -10.21873 Alpha occ. eigenvalues -- -10.20923 -10.19840 -10.19598 -10.18274 -10.17810 Alpha occ. eigenvalues -- -10.17613 -10.17598 -10.17561 -10.17506 -10.17461 Alpha occ. eigenvalues -- -10.15835 -10.15677 -10.15234 -3.46409 -2.15574 Alpha occ. eigenvalues -- -2.15190 -2.12241 -1.11775 -1.09356 -1.02801 Alpha occ. eigenvalues -- -1.02592 -1.00298 -0.94110 -0.93903 -0.86087 Alpha occ. eigenvalues -- -0.84912 -0.79553 -0.77197 -0.76899 -0.74544 Alpha occ. eigenvalues -- -0.74066 -0.73847 -0.71359 -0.70815 -0.69478 Alpha occ. eigenvalues -- -0.64660 -0.62559 -0.60212 -0.59388 -0.58529 Alpha occ. eigenvalues -- -0.57528 -0.54593 -0.52853 -0.52300 -0.51083 Alpha occ. eigenvalues -- -0.50750 -0.50284 -0.49015 -0.48525 -0.47979 Alpha occ. eigenvalues -- -0.47186 -0.46678 -0.45597 -0.45588 -0.45205 Alpha occ. eigenvalues -- -0.44689 -0.44508 -0.43957 -0.43817 -0.43505 Alpha occ. eigenvalues -- -0.42995 -0.42665 -0.42339 -0.41923 -0.41745 Alpha occ. eigenvalues -- -0.40416 -0.39239 -0.38991 -0.38671 -0.38179 Alpha occ. eigenvalues -- -0.37891 -0.37585 -0.37208 -0.36820 -0.36489 Alpha occ. eigenvalues -- -0.36468 -0.36138 -0.34893 -0.34710 -0.34520 Alpha occ. eigenvalues -- -0.34417 -0.33618 -0.31732 -0.31535 -0.30792 Alpha occ. eigenvalues -- -0.29846 -0.28726 -0.27663 -0.26471 -0.26417 Alpha occ. eigenvalues -- -0.26126 -0.25456 -0.25047 -0.24632 -0.23772 Alpha occ. eigenvalues -- -0.22509 -0.22002 Alpha virt. eigenvalues -- -0.06718 -0.03407 -0.01803 -0.00802 -0.00103 Alpha virt. eigenvalues -- 0.00658 0.01205 0.01724 0.03513 0.03955 Alpha virt. eigenvalues -- 0.04087 0.04430 0.05084 0.05638 0.06186 Alpha virt. eigenvalues -- 0.07267 0.07605 0.08160 0.08680 0.09125 Alpha virt. eigenvalues -- 0.09622 0.09861 0.10187 0.10514 0.10721 Alpha virt. eigenvalues -- 0.10889 0.11491 0.11955 0.12219 0.12477 Alpha virt. eigenvalues -- 0.12899 0.13034 0.13440 0.13679 0.13857 Alpha virt. eigenvalues -- 0.14087 0.14451 0.14549 0.15117 0.15360 Alpha virt. eigenvalues -- 0.15857 0.15953 0.16180 0.16875 0.17183 Alpha virt. eigenvalues -- 0.17388 0.17593 0.18230 0.18768 0.19086 Alpha virt. eigenvalues -- 0.19288 0.19938 0.20140 0.20616 0.21179 Alpha virt. eigenvalues -- 0.21667 0.21777 0.22042 0.22453 0.22750 Alpha virt. eigenvalues -- 0.22818 0.23074 0.23928 0.24121 0.24487 Alpha virt. eigenvalues -- 0.25114 0.25324 0.25695 0.25982 0.26622 Alpha virt. eigenvalues -- 0.26854 0.27236 0.27407 0.27789 0.28262 Alpha virt. eigenvalues -- 0.28995 0.29436 0.29977 0.30537 0.30783 Alpha virt. eigenvalues -- 0.31180 0.31551 0.31744 0.32123 0.32488 Alpha virt. eigenvalues -- 0.32997 0.33535 0.34215 0.34650 0.34923 Alpha virt. eigenvalues -- 0.35044 0.35543 0.36225 0.36713 0.36972 Alpha virt. eigenvalues -- 0.37221 0.37715 0.38010 0.38261 0.38765 Alpha virt. eigenvalues -- 0.39127 0.39658 0.39712 0.40297 0.40570 Alpha virt. eigenvalues -- 0.40670 0.40828 0.41057 0.41513 0.41824 Alpha virt. eigenvalues -- 0.42173 0.42406 0.42458 0.42751 0.43343 Alpha virt. eigenvalues -- 0.43426 0.43679 0.43983 0.44237 0.44655 Alpha virt. eigenvalues -- 0.45026 0.45246 0.45337 0.45496 0.45738 Alpha virt. eigenvalues -- 0.46196 0.46359 0.46489 0.46741 0.46869 Alpha virt. eigenvalues -- 0.47312 0.48074 0.48277 0.48341 0.48788 Alpha virt. eigenvalues -- 0.49314 0.49581 0.49995 0.50311 0.50428 Alpha virt. eigenvalues -- 0.50794 0.51074 0.51514 0.52134 0.52543 Alpha virt. eigenvalues -- 0.52727 0.53021 0.53441 0.53909 0.54229 Alpha virt. eigenvalues -- 0.54917 0.55081 0.55679 0.55914 0.56483 Alpha virt. eigenvalues -- 0.56725 0.56813 0.57377 0.57837 0.58290 Alpha virt. eigenvalues -- 0.59087 0.59442 0.60285 0.60634 0.61087 Alpha virt. eigenvalues -- 0.61621 0.61790 0.62296 0.62966 0.63207 Alpha virt. eigenvalues -- 0.63763 0.64930 0.65022 0.65546 0.66063 Alpha virt. eigenvalues -- 0.66718 0.66862 0.67340 0.67455 0.67910 Alpha virt. eigenvalues -- 0.68494 0.69284 0.69781 0.70569 0.70872 Alpha virt. eigenvalues -- 0.71827 0.71993 0.72612 0.72935 0.73233 Alpha virt. eigenvalues -- 0.73498 0.73764 0.74513 0.75583 0.75863 Alpha virt. eigenvalues -- 0.76482 0.76986 0.77364 0.78362 0.80340 Alpha virt. eigenvalues -- 0.80528 0.80871 0.81417 0.82124 0.82354 Alpha virt. eigenvalues -- 0.83254 0.83853 0.84067 0.84992 0.85663 Alpha virt. eigenvalues -- 0.85733 0.86092 0.86522 0.87340 0.87701 Alpha virt. eigenvalues -- 0.88018 0.88792 0.89100 0.90001 0.90798 Alpha virt. eigenvalues -- 0.91154 0.91287 0.91870 0.92026 0.93185 Alpha virt. eigenvalues -- 0.93472 0.94111 0.94850 0.95283 0.95776 Alpha virt. eigenvalues -- 0.96200 0.96714 0.97009 0.97540 0.98754 Alpha virt. eigenvalues -- 0.98961 0.99137 0.99807 1.00090 1.01522 Alpha virt. eigenvalues -- 1.02672 1.03086 1.03613 1.04182 1.04640 Alpha virt. eigenvalues -- 1.05362 1.06162 1.06421 1.07300 1.07600 Alpha virt. eigenvalues -- 1.07703 1.08821 1.09513 1.09763 1.10657 Alpha virt. eigenvalues -- 1.11623 1.12087 1.12584 1.13080 1.13697 Alpha virt. eigenvalues -- 1.14056 1.14150 1.14721 1.15285 1.16041 Alpha virt. eigenvalues -- 1.16198 1.17086 1.17520 1.18634 1.18729 Alpha virt. eigenvalues -- 1.19319 1.19621 1.20579 1.21243 1.21701 Alpha virt. eigenvalues -- 1.22172 1.23402 1.23515 1.24162 1.24854 Alpha virt. eigenvalues -- 1.25509 1.25737 1.26241 1.26361 1.26781 Alpha virt. eigenvalues -- 1.27372 1.27624 1.28612 1.28817 1.29376 Alpha virt. eigenvalues -- 1.30371 1.31091 1.31378 1.32373 1.33108 Alpha virt. eigenvalues -- 1.33232 1.33865 1.34425 1.35063 1.35548 Alpha virt. eigenvalues -- 1.36710 1.37889 1.38357 1.38703 1.39278 Alpha virt. eigenvalues -- 1.41081 1.41831 1.42159 1.43034 1.43952 Alpha virt. eigenvalues -- 1.44308 1.45241 1.46712 1.46987 1.47656 Alpha virt. eigenvalues -- 1.48343 1.48830 1.49418 1.49504 1.49786 Alpha virt. eigenvalues -- 1.50139 1.50870 1.51318 1.51937 1.52114 Alpha virt. eigenvalues -- 1.52559 1.53123 1.53385 1.54240 1.54408 Alpha virt. eigenvalues -- 1.55097 1.55228 1.55642 1.55938 1.56751 Alpha virt. eigenvalues -- 1.57239 1.57377 1.58033 1.58189 1.58635 Alpha virt. eigenvalues -- 1.59151 1.59561 1.60170 1.60444 1.60540 Alpha virt. eigenvalues -- 1.61275 1.61573 1.61905 1.62548 1.62723 Alpha virt. eigenvalues -- 1.63100 1.63737 1.64415 1.65575 1.66288 Alpha virt. eigenvalues -- 1.66980 1.67841 1.68467 1.68843 1.69380 Alpha virt. eigenvalues -- 1.70234 1.70775 1.71321 1.71827 1.72189 Alpha virt. eigenvalues -- 1.72887 1.73209 1.74236 1.74376 1.75246 Alpha virt. eigenvalues -- 1.76397 1.77088 1.77507 1.78761 1.78978 Alpha virt. eigenvalues -- 1.79556 1.79784 1.80542 1.81871 1.82427 Alpha virt. eigenvalues -- 1.83235 1.83541 1.84500 1.85298 1.86791 Alpha virt. eigenvalues -- 1.87471 1.88011 1.88946 1.89589 1.89976 Alpha virt. eigenvalues -- 1.90829 1.91970 1.92187 1.92843 1.94003 Alpha virt. eigenvalues -- 1.94358 1.94870 1.95216 1.95983 1.96564 Alpha virt. eigenvalues -- 1.96890 1.97392 1.97942 1.98857 1.99590 Alpha virt. eigenvalues -- 2.00094 2.00667 2.01552 2.01858 2.03047 Alpha virt. eigenvalues -- 2.03234 2.03582 2.04518 2.05435 2.06077 Alpha virt. eigenvalues -- 2.06243 2.06748 2.07132 2.08043 2.08183 Alpha virt. eigenvalues -- 2.08588 2.09929 2.10526 2.11097 2.11648 Alpha virt. eigenvalues -- 2.12160 2.12835 2.13533 2.14159 2.14608 Alpha virt. eigenvalues -- 2.15531 2.16349 2.17643 2.18253 2.18638 Alpha virt. eigenvalues -- 2.19047 2.19274 2.19646 2.20332 2.21230 Alpha virt. eigenvalues -- 2.21736 2.22136 2.22220 2.23143 2.23454 Alpha virt. eigenvalues -- 2.24415 2.24620 2.24933 2.25632 2.26183 Alpha virt. eigenvalues -- 2.26718 2.27406 2.28786 2.29123 2.29471 Alpha virt. eigenvalues -- 2.29896 2.30234 2.31376 2.31917 2.32191 Alpha virt. eigenvalues -- 2.32895 2.33371 2.34071 2.34250 2.35116 Alpha virt. eigenvalues -- 2.35561 2.35665 2.36065 2.36462 2.37267 Alpha virt. eigenvalues -- 2.37436 2.38263 2.39252 2.39811 2.39948 Alpha virt. eigenvalues -- 2.40215 2.41305 2.41736 2.42122 2.42738 Alpha virt. eigenvalues -- 2.42999 2.43889 2.44883 2.46072 2.46210 Alpha virt. eigenvalues -- 2.46830 2.47551 2.47680 2.48416 2.49154 Alpha virt. eigenvalues -- 2.49573 2.49591 2.49960 2.50357 2.51626 Alpha virt. eigenvalues -- 2.53003 2.53548 2.53725 2.54221 2.54764 Alpha virt. eigenvalues -- 2.55394 2.55824 2.56014 2.56921 2.57032 Alpha virt. eigenvalues -- 2.57376 2.57811 2.58608 2.60027 2.60359 Alpha virt. eigenvalues -- 2.60899 2.61056 2.61180 2.61348 2.61565 Alpha virt. eigenvalues -- 2.62427 2.63085 2.63707 2.64126 2.64852 Alpha virt. eigenvalues -- 2.65024 2.65689 2.66325 2.66608 2.67616 Alpha virt. eigenvalues -- 2.67828 2.68265 2.69032 2.69846 2.70461 Alpha virt. eigenvalues -- 2.70749 2.71175 2.71369 2.71985 2.72190 Alpha virt. eigenvalues -- 2.72796 2.73491 2.73915 2.74430 2.75497 Alpha virt. eigenvalues -- 2.75730 2.76158 2.77026 2.77196 2.77906 Alpha virt. eigenvalues -- 2.78152 2.78913 2.79600 2.80179 2.80433 Alpha virt. eigenvalues -- 2.82027 2.82372 2.82978 2.83558 2.84018 Alpha virt. eigenvalues -- 2.84878 2.85124 2.85389 2.86258 2.86691 Alpha virt. eigenvalues -- 2.87458 2.88265 2.88593 2.89744 2.90368 Alpha virt. eigenvalues -- 2.90766 2.91382 2.91690 2.91961 2.92460 Alpha virt. eigenvalues -- 2.92813 2.93248 2.94027 2.95105 2.96027 Alpha virt. eigenvalues -- 2.96623 2.97166 2.97456 2.98031 2.98808 Alpha virt. eigenvalues -- 2.99147 2.99708 3.00203 3.01757 3.01977 Alpha virt. eigenvalues -- 3.02228 3.02929 3.04426 3.04675 3.05169 Alpha virt. eigenvalues -- 3.06063 3.07503 3.08174 3.08505 3.09116 Alpha virt. eigenvalues -- 3.10284 3.10448 3.11657 3.12430 3.13163 Alpha virt. eigenvalues -- 3.13537 3.13840 3.14273 3.14389 3.15022 Alpha virt. eigenvalues -- 3.15225 3.15403 3.16524 3.16870 3.17535 Alpha virt. eigenvalues -- 3.17622 3.18031 3.18816 3.19199 3.19772 Alpha virt. eigenvalues -- 3.20196 3.20523 3.21198 3.21450 3.21881 Alpha virt. eigenvalues -- 3.23099 3.23472 3.23713 3.24545 3.24983 Alpha virt. eigenvalues -- 3.25290 3.25714 3.25902 3.26660 3.27246 Alpha virt. eigenvalues -- 3.27455 3.28318 3.29076 3.29217 3.30792 Alpha virt. eigenvalues -- 3.30842 3.31341 3.31586 3.32350 3.33060 Alpha virt. eigenvalues -- 3.33380 3.33756 3.34055 3.34447 3.34581 Alpha virt. eigenvalues -- 3.35056 3.35856 3.36143 3.36533 3.36970 Alpha virt. eigenvalues -- 3.37534 3.38267 3.38699 3.39014 3.39598 Alpha virt. eigenvalues -- 3.40556 3.41112 3.41537 3.41825 3.43030 Alpha virt. eigenvalues -- 3.43477 3.44207 3.44820 3.45057 3.45590 Alpha virt. eigenvalues -- 3.45810 3.46898 3.47066 3.47771 3.48005 Alpha virt. eigenvalues -- 3.48823 3.49129 3.49565 3.49806 3.50673 Alpha virt. eigenvalues -- 3.51006 3.51357 3.51417 3.51730 3.52445 Alpha virt. eigenvalues -- 3.52771 3.53129 3.53677 3.54540 3.55097 Alpha virt. eigenvalues -- 3.55468 3.55794 3.56893 3.57267 3.57974 Alpha virt. eigenvalues -- 3.58666 3.59641 3.60277 3.60659 3.60929 Alpha virt. eigenvalues -- 3.61836 3.62806 3.63062 3.64020 3.64250 Alpha virt. eigenvalues -- 3.64969 3.65291 3.66621 3.68032 3.68322 Alpha virt. eigenvalues -- 3.69235 3.69365 3.71213 3.72123 3.73273 Alpha virt. eigenvalues -- 3.73702 3.74783 3.75342 3.77066 3.77855 Alpha virt. eigenvalues -- 3.78338 3.79116 3.80732 3.81097 3.81867 Alpha virt. eigenvalues -- 3.83729 3.85347 3.86760 3.87688 3.89103 Alpha virt. eigenvalues -- 3.89236 3.90430 3.91227 3.91836 3.92606 Alpha virt. eigenvalues -- 3.92964 3.94003 3.94871 3.96034 3.97291 Alpha virt. eigenvalues -- 3.98019 3.98502 3.98520 4.00551 4.01793 Alpha virt. eigenvalues -- 4.02580 4.03176 4.03946 4.04480 4.05025 Alpha virt. eigenvalues -- 4.05921 4.07711 4.08069 4.08558 4.09204 Alpha virt. eigenvalues -- 4.09806 4.10862 4.11963 4.13139 4.14875 Alpha virt. eigenvalues -- 4.16460 4.17304 4.18349 4.19298 4.20521 Alpha virt. eigenvalues -- 4.21777 4.22310 4.22752 4.23310 4.24611 Alpha virt. eigenvalues -- 4.24960 4.25861 4.27694 4.27854 4.29182 Alpha virt. eigenvalues -- 4.29622 4.30267 4.32187 4.32906 4.33225 Alpha virt. eigenvalues -- 4.34061 4.35648 4.36939 4.37284 4.37962 Alpha virt. eigenvalues -- 4.39177 4.39470 4.39915 4.40794 4.41326 Alpha virt. eigenvalues -- 4.41843 4.42414 4.46128 4.46401 4.47580 Alpha virt. eigenvalues -- 4.48058 4.48609 4.49536 4.51030 4.54013 Alpha virt. eigenvalues -- 4.54740 4.56972 4.58121 4.60101 4.61719 Alpha virt. eigenvalues -- 4.62743 4.62971 4.65412 4.65541 4.66672 Alpha virt. eigenvalues -- 4.66992 4.69509 4.71864 4.73300 4.74685 Alpha virt. eigenvalues -- 4.77181 4.77844 4.79292 4.81020 4.83723 Alpha virt. eigenvalues -- 4.85150 4.86384 4.88141 4.91342 4.92728 Alpha virt. eigenvalues -- 4.94486 4.95057 4.96186 4.97322 5.01051 Alpha virt. eigenvalues -- 5.03285 5.04159 5.10175 5.13192 5.14018 Alpha virt. eigenvalues -- 5.14473 5.15425 5.17050 5.18063 5.18463 Alpha virt. eigenvalues -- 5.19139 5.21581 5.23065 5.24140 5.24848 Alpha virt. eigenvalues -- 5.26721 5.30440 5.31532 5.33167 5.35121 Alpha virt. eigenvalues -- 5.37084 5.39092 5.39961 5.40575 5.45754 Alpha virt. eigenvalues -- 5.50468 5.54572 5.55223 5.56575 5.57262 Alpha virt. eigenvalues -- 5.58474 5.63380 5.63958 5.66055 5.68074 Alpha virt. eigenvalues -- 5.70252 5.77438 5.83130 5.84201 5.85490 Alpha virt. eigenvalues -- 5.86367 5.88382 5.90950 5.92369 5.93472 Alpha virt. eigenvalues -- 6.02445 6.04801 6.06355 6.07619 6.10368 Alpha virt. eigenvalues -- 6.12494 6.15900 6.19042 6.19663 6.23624 Alpha virt. eigenvalues -- 6.28713 6.30906 6.38845 6.39225 6.40534 Alpha virt. eigenvalues -- 6.44446 6.47406 6.54509 6.56462 6.60921 Alpha virt. eigenvalues -- 6.67692 6.70298 6.73184 6.77313 6.79722 Alpha virt. eigenvalues -- 6.81951 6.82386 6.85130 6.89058 6.89779 Alpha virt. eigenvalues -- 6.92011 6.98415 6.99845 7.01774 7.05736 Alpha virt. eigenvalues -- 7.11744 7.16372 7.17715 7.18193 7.21684 Alpha virt. eigenvalues -- 7.23499 7.28340 7.30284 7.40710 7.46571 Alpha virt. eigenvalues -- 7.50689 22.27905 22.32669 22.34491 22.35191 Alpha virt. eigenvalues -- 22.35522 22.37367 22.41998 22.58731 22.60695 Alpha virt. eigenvalues -- 22.64980 22.68748 22.71447 22.73206 22.76089 Alpha virt. eigenvalues -- 22.80822 22.86124 22.93984 23.08576 23.41431 Alpha virt. eigenvalues -- 23.47852 23.51324 32.52695 32.61476 43.81867 Alpha virt. eigenvalues -- 44.03434 44.13511 44.31544 44.46237 44.58028 Alpha virt. eigenvalues -- 105.33471 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.289927 2 C -0.019338 3 C -0.117532 4 C -0.337538 5 C 0.444427 6 C 0.246706 7 H 0.175451 8 H 0.187428 9 H 0.136724 10 H 0.155451 11 O -0.382375 12 C 0.234941 13 O -0.261571 14 O -0.350400 15 O -0.385474 16 H 0.132334 17 C 0.365964 18 C -0.395037 19 H 0.141446 20 H 0.127807 21 H 0.127088 22 C -0.389382 23 H 0.133524 24 H 0.131482 25 H 0.126926 26 C -0.228331 27 H 0.133243 28 Pd 0.129124 29 C -0.238691 30 H 0.145520 31 C 0.286006 32 C -0.173625 33 C -0.190806 34 C -0.106494 35 C -0.190433 36 H 0.177314 37 H 0.148595 38 H 0.143030 39 H 0.146848 40 H 0.152978 41 H 0.147269 42 H 0.116464 43 O -0.512497 44 H 0.122455 45 C 0.421702 46 C -0.388502 47 O -0.558706 48 H 0.133588 49 N -0.063112 50 C 0.023676 51 H 0.188158 52 C -0.279744 53 H 0.187468 54 H 0.188377 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.114477 2 C 0.168090 3 C 0.037919 4 C -0.200815 5 C 0.444427 6 C 0.379040 11 O -0.382375 12 C 0.234941 13 O -0.261571 14 O -0.350400 15 O -0.385474 17 C 0.365964 18 C 0.001303 22 C 0.002549 26 C 0.218765 28 Pd 0.129124 29 C -0.105448 31 C 0.286006 32 C -0.028105 33 C -0.013493 34 C 0.042102 35 C -0.047402 43 O -0.512497 45 C 0.421702 46 C -0.015995 47 O -0.558706 49 N -0.063112 50 C 0.023676 52 C 0.284259 Electronic spatial extent (au): = 11674.3418 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9525 Y= -9.0699 Z= -0.2510 Tot= 9.1232 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.1643 YY= -136.5855 ZZ= -186.2425 XY= 38.2858 XZ= -15.5442 YZ= -1.8185 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8336 YY= 30.7453 ZZ= -18.9117 XY= 38.2858 XZ= -15.5442 YZ= -1.8185 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -128.9403 YYY= -123.7760 ZZZ= 9.3913 XYY= -147.4730 XXY= -209.7946 XXZ= -20.6355 XZZ= 5.9974 YZZ= -9.8733 YYZ= -27.2645 XYZ= -40.4258 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8452.5167 YYYY= -4165.9137 ZZZZ= -1229.1168 XXXY= 804.5860 XXXZ= -284.7085 YYYX= 739.0769 YYYZ= -37.3686 ZZZX= -47.1977 ZZZY= 0.3279 XXYY= -1696.1437 XXZZ= -1897.2591 YYZZ= -976.1809 XXYZ= 39.3884 YYXZ= -27.5362 ZZXY= 116.1747 N-N= 3.287159991051D+03 E-N=-9.936660696501D+03 KE= 1.363035966453D+03 1\1\GINC-HEBBE05-4\SP\RB3LYP\Gen\C21H25N1O6Pd1\DPETTER\11-Sep-2019\0\\ # B3LYP/gen pseudo=read EmpiricalDispersion=GD3 SP scrf=(solvent=aceto nitrile,SMD)\\TS4_OAc-Ztu_ts1_B3LYP-TZVP_SP\\0,1\C,0,0.66895,-0.48325, -0.72633\C,0,0.06116,-1.72847,-0.42134\C,0,0.48412,-2.45676,0.78087\C, 0,1.48488,-2.0226,1.56667\C,0,2.05381,-0.21401,-0.1406\C,0,2.33187,-0. 81954,1.24775\H,0,0.56676,-0.1069,-1.74234\H,0,-0.36585,-2.30332,-1.24 637\H,0,1.75921,-2.56212,2.47424\H,0,-0.06372,-3.36475,1.0377\O,0,2.92 826,-0.97937,-0.98167\C,0,2.50158,1.26017,-0.23468\O,0,2.40952,1.69756 ,-1.48792\O,0,2.94016,1.91248,0.68411\O,0,3.71767,-1.17779,1.14867\H,0 ,2.26707,-0.06657,2.03931\C,0,4.0378,-1.48205,-0.20884\C,0,4.13548,-2. 98252,-0.43825\H,0,3.20201,-3.47061,-0.13747\H,0,4.32533,-3.18674,-1.5 0042\H,0,4.96524,-3.39351,0.15109\C,0,5.30976,-0.73695,-0.58303\H,0,5. 176,0.34107,-0.43459\H,0,6.1416,-1.08198,0.04498\H,0,5.55971,-0.92951, -1.63419\C,0,2.82879,3.04825,-1.74373\H,0,-0.69493,2.04442,-1.64292\Pd ,0,-1.61632,-0.53309,0.00754\C,0,-0.50537,2.20244,-0.58257\H,0,-0.4576 2,4.3499,-0.76001\C,0,-0.41543,1.10352,0.28719\C,0,-0.37182,3.49901,-0 .08189\C,0,-0.13731,1.31237,1.64896\C,0,-0.12981,3.70788,1.28196\C,0,- 0.0118,2.61305,2.14428\H,0,-0.04505,0.46426,2.32719\H,0,-0.02337,4.722 93,1.66845\H,0,0.18463,2.7689,3.20662\H,0,3.90437,3.15148,-1.55116\H,0 ,2.60991,3.23239,-2.79963\H,0,2.26881,3.74576,-1.10954\H,0,-5.6517,2.5 6827,-0.74819\O,0,-3.71786,1.13612,-1.65074\H,0,-5.39915,2.0527,0.9589 7\C,0,-3.89317,1.33014,-0.43634\C,0,-4.9054,2.36966,0.0308\O,0,-3.2607 4,0.7392,0.51256\H,0,-4.36364,3.30502,0.24274\N,0,-2.92394,-2.16909,-0 .14854\C,0,-3.67491,-3.04293,-0.22361\H,0,-5.53015,-3.88696,0.24351\C, 0,-4.62039,-4.13721,-0.32009\H,0,-4.17069,-5.04935,0.09654\H,0,-4.8789 6,-4.30568,-1.37499\\Version=ES64L-G16RevB.01\State=1-A\HF=-1449.93746 84\RMSD=4.780e-09\Dipole=0.3747311,-3.5683599,-0.0987596\Quadrupole=-8 .7979412,22.8583348,-14.0603937,28.4645949,-11.5567401,-1.3519765\PG=C 01 [X(C21H25N1O6Pd1)]\\@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 8 hours 33 minutes 18.2 seconds. Elapsed time: 0 days 0 hours 25 minutes 43.1 seconds. File lengths (MBytes): RWF= 808 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 11 19:20:44 2019.