Entering Gaussian System, Link 0=g16 Initial command: /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe "/local/tmp.4551973/Gau-4270.inp" -scrdir="/local/tmp.4551973/" Entering Link 1 = /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe PID= 4271. 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). 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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 13-Aug-2019 ****************************************** %Chk=2a_ON_OAcin_opt1_TZVP_SP.chk %mem=16GB %nprocshared=10 Will use up to 10 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; ------------------------ 2a_ON_OAcin_opt1_TZVP_SP ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.25504 -0.15645 0.71009 C 0.16938 -1.5772 1.12181 C -0.34034 -2.64037 0.18377 C -1.34613 -2.44587 -0.67226 C -1.69651 -0.09082 0.21377 C -2.08102 -1.14359 -0.83476 H -0.16728 0.50743 1.57464 H -0.33213 -1.75893 2.09135 H -1.70348 -3.26294 -1.30213 H 0.12475 -3.62575 0.25906 O -2.57755 -0.41651 1.29867 C -1.99825 1.34269 -0.27785 O -1.86042 2.21915 0.71679 O -2.31057 1.65069 -1.40798 O -3.48861 -1.30718 -0.59636 H -1.96847 -0.76002 -1.85362 C -3.76639 -1.03802 0.78117 C -4.00521 -2.32349 1.56003 H -3.14032 -2.98811 1.45645 H -4.1603 -2.09483 2.62304 H -4.90027 -2.83073 1.17706 C -4.94134 -0.07333 0.85244 H -4.70826 0.85006 0.30857 H -5.83137 -0.53348 0.4031 H -5.16276 0.17103 1.8995 C -1.99875 3.61061 0.39154 H 2.20409 -2.42849 -0.54106 Pd 0.96435 0.65075 -0.73204 C 2.57547 -2.0818 0.42362 H 4.64445 -2.40546 -0.09885 C 1.6647 -1.63802 1.3958 C 3.95152 -2.06022 0.67102 C 2.16471 -1.17944 2.62389 C 4.44008 -1.59172 1.8957 C 3.54015 -1.15017 2.87251 H 1.46658 -0.8335 3.38882 H 5.51429 -1.57215 2.08857 H 3.91035 -0.7854 3.8327 H -3.01387 3.82157 0.03129 H -1.80352 4.15539 1.32015 H -1.26822 3.89211 -0.37778 H 2.29485 -0.2493 -5.0823 O 2.05571 0.88697 -2.79438 H 1.68972 -1.81025 -4.42234 C 1.39358 -0.12962 -3.13251 C 1.49896 -0.73108 -4.50451 O 0.59211 -0.67475 -2.29138 H 0.53829 -0.60277 -5.02533 H 1.06469 4.53275 2.5027 C 1.98867 3.99219 2.25353 C 1.68546 2.93096 1.31641 N 1.43864 2.08727 0.56826 H 2.42019 3.56117 3.16797 H 2.70953 4.68701 1.80034 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 0.255039 -0.156451 -0.710090 2 6 0 -0.169382 -1.577201 -1.121810 3 6 0 0.340338 -2.640371 -0.183770 4 6 0 1.346128 -2.445871 0.672260 5 6 0 1.696509 -0.090821 -0.213770 6 6 0 2.081018 -1.143591 0.834760 7 1 0 0.167279 0.507429 -1.574640 8 1 0 0.332128 -1.758931 -2.091350 9 1 0 1.703478 -3.262941 1.302130 10 1 0 -0.124752 -3.625751 -0.259060 11 8 0 2.577549 -0.416511 -1.298670 12 6 0 1.998249 1.342689 0.277850 13 8 0 1.860419 2.219149 -0.716790 14 8 0 2.310569 1.650689 1.407980 15 8 0 3.488608 -1.307182 0.596360 16 1 0 1.968469 -0.760021 1.853620 17 6 0 3.766388 -1.038022 -0.781170 18 6 0 4.005208 -2.323492 -1.560030 19 1 0 3.140318 -2.988112 -1.456450 20 1 0 4.160298 -2.094832 -2.623040 21 1 0 4.900268 -2.830732 -1.177060 22 6 0 4.941339 -0.073332 -0.852440 23 1 0 4.708259 0.850058 -0.308570 24 1 0 5.831369 -0.533482 -0.403100 25 1 0 5.162759 0.171028 -1.899500 26 6 0 1.998750 3.610609 -0.391540 27 1 0 -2.204092 -2.428490 0.541060 28 46 0 -0.964351 0.650749 0.732040 29 6 0 -2.575472 -2.081800 -0.423620 30 1 0 -4.644452 -2.405460 0.098850 31 6 0 -1.664702 -1.638020 -1.395800 32 6 0 -3.951522 -2.060220 -0.671020 33 6 0 -2.164712 -1.179440 -2.623890 34 6 0 -4.440082 -1.591720 -1.895700 35 6 0 -3.540152 -1.150170 -2.872510 36 1 0 -1.466582 -0.833500 -3.388820 37 1 0 -5.514292 -1.572150 -2.088570 38 1 0 -3.910351 -0.785400 -3.832700 39 1 0 3.013870 3.821569 -0.031290 40 1 0 1.803520 4.155389 -1.320150 41 1 0 1.268220 3.892109 0.377780 42 1 0 -2.294851 -0.249300 5.082300 43 8 0 -2.055711 0.886970 2.794380 44 1 0 -1.689722 -1.810250 4.422340 45 6 0 -1.393581 -0.129620 3.132510 46 6 0 -1.498961 -0.731080 4.504510 47 8 0 -0.592111 -0.674751 2.291380 48 1 0 -0.538291 -0.602771 5.025330 49 1 0 -1.064690 4.532749 -2.502700 50 6 0 -1.988670 3.992190 -2.253530 51 6 0 -1.685461 2.930960 -1.316410 52 7 0 -1.438641 2.087270 -0.568260 53 1 0 -2.420190 3.561170 -3.167970 54 1 0 -2.709530 4.687010 -1.800340 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1884481 0.1296209 0.1248342 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 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 7 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 3324.2319940348 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 = 3324.1584918540 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 = 3324.1540786224 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 89253 NPrTT= 268250 LenC2= 75521 LenP2D= 155717. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1058 RedAO= T EigKep= 7.80D-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. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 68. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1661 637. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 68. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-13 for 3574 3528. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.06133 SCF Done: E(RB3LYP) = -1449.98368397 A.U. after 18 cycles NFock= 18 Conv=0.65D-08 -V/T= 2.0638 SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.77 (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 -- -19.17248 -19.13481 -19.12918 -19.11908 -19.11600 Alpha occ. eigenvalues -- -19.10539 -14.36156 -10.30014 -10.28414 -10.27301 Alpha occ. eigenvalues -- -10.25221 -10.24273 -10.22268 -10.21862 -10.21072 Alpha occ. eigenvalues -- -10.18757 -10.18367 -10.18343 -10.17473 -10.17420 Alpha occ. eigenvalues -- -10.17294 -10.17215 -10.17184 -10.16848 -10.16617 Alpha occ. eigenvalues -- -10.16401 -10.15592 -10.15424 -3.46994 -2.16105 Alpha occ. eigenvalues -- -2.15844 -2.12658 -1.11242 -1.08471 -1.06955 Alpha occ. eigenvalues -- -1.02065 -0.99267 -0.96752 -0.94855 -0.86064 Alpha occ. eigenvalues -- -0.83644 -0.79211 -0.77450 -0.75923 -0.74801 Alpha occ. eigenvalues -- -0.74252 -0.73177 -0.71832 -0.70409 -0.69161 Alpha occ. eigenvalues -- -0.63822 -0.61982 -0.60169 -0.58309 -0.57909 Alpha occ. eigenvalues -- -0.56655 -0.54188 -0.53582 -0.52507 -0.52274 Alpha occ. eigenvalues -- -0.50196 -0.49283 -0.48361 -0.48123 -0.47699 Alpha occ. eigenvalues -- -0.46841 -0.46597 -0.46194 -0.45944 -0.45858 Alpha occ. eigenvalues -- -0.45711 -0.45560 -0.45314 -0.44497 -0.43923 Alpha occ. eigenvalues -- -0.43433 -0.42358 -0.41860 -0.41169 -0.40998 Alpha occ. eigenvalues -- -0.39965 -0.39410 -0.39216 -0.38533 -0.38195 Alpha occ. eigenvalues -- -0.37818 -0.37687 -0.37255 -0.37047 -0.36770 Alpha occ. eigenvalues -- -0.36062 -0.35766 -0.35131 -0.34107 -0.33767 Alpha occ. eigenvalues -- -0.33579 -0.32413 -0.31905 -0.31809 -0.30995 Alpha occ. eigenvalues -- -0.30409 -0.30027 -0.27892 -0.27009 -0.26699 Alpha occ. eigenvalues -- -0.26083 -0.25963 -0.25679 -0.25104 -0.24931 Alpha occ. eigenvalues -- -0.23864 -0.22537 Alpha virt. eigenvalues -- -0.06205 -0.01669 -0.01412 -0.00562 0.00312 Alpha virt. eigenvalues -- 0.00616 0.00788 0.01906 0.02058 0.02853 Alpha virt. eigenvalues -- 0.04426 0.04637 0.06028 0.06744 0.06954 Alpha virt. eigenvalues -- 0.07500 0.07818 0.08083 0.08987 0.09449 Alpha virt. eigenvalues -- 0.09505 0.09964 0.10474 0.10646 0.11051 Alpha virt. eigenvalues -- 0.11162 0.11598 0.12084 0.12512 0.12712 Alpha virt. eigenvalues -- 0.13093 0.13319 0.13524 0.13844 0.14250 Alpha virt. eigenvalues -- 0.14751 0.14840 0.15100 0.15266 0.15691 Alpha virt. eigenvalues -- 0.16214 0.16438 0.16871 0.17162 0.17295 Alpha virt. eigenvalues -- 0.17723 0.18171 0.18610 0.18831 0.19088 Alpha virt. eigenvalues -- 0.19628 0.20084 0.20606 0.21003 0.21468 Alpha virt. eigenvalues -- 0.21893 0.21956 0.22488 0.22585 0.23046 Alpha virt. eigenvalues -- 0.23301 0.23439 0.23831 0.24281 0.24868 Alpha virt. eigenvalues -- 0.25056 0.25715 0.26455 0.26784 0.27003 Alpha virt. eigenvalues -- 0.27640 0.27726 0.27959 0.28210 0.28746 Alpha virt. eigenvalues -- 0.29263 0.29554 0.30409 0.30568 0.30973 Alpha virt. eigenvalues -- 0.31220 0.31439 0.31986 0.32204 0.32487 Alpha virt. eigenvalues -- 0.33182 0.33501 0.34071 0.34359 0.34913 Alpha virt. eigenvalues -- 0.35100 0.35386 0.35649 0.35900 0.36790 Alpha virt. eigenvalues -- 0.37370 0.37822 0.38058 0.38299 0.38633 Alpha virt. eigenvalues -- 0.38954 0.39334 0.39444 0.39933 0.39960 Alpha virt. eigenvalues -- 0.40194 0.40634 0.41162 0.41332 0.41640 Alpha virt. eigenvalues -- 0.41919 0.42099 0.42225 0.42463 0.42856 Alpha virt. eigenvalues -- 0.43180 0.43435 0.43628 0.44141 0.44613 Alpha virt. eigenvalues -- 0.44977 0.45124 0.45490 0.45679 0.46060 Alpha virt. eigenvalues -- 0.46159 0.46432 0.46812 0.46980 0.47540 Alpha virt. eigenvalues -- 0.47707 0.47967 0.48380 0.49097 0.49300 Alpha virt. eigenvalues -- 0.49333 0.49537 0.49960 0.50130 0.50363 Alpha virt. eigenvalues -- 0.50813 0.51302 0.51814 0.52447 0.52578 Alpha virt. eigenvalues -- 0.53093 0.53453 0.53746 0.54044 0.54453 Alpha virt. eigenvalues -- 0.55004 0.55570 0.55757 0.56083 0.56285 Alpha virt. eigenvalues -- 0.56760 0.57450 0.57901 0.58631 0.58770 Alpha virt. eigenvalues -- 0.59018 0.59611 0.59911 0.60765 0.61211 Alpha virt. eigenvalues -- 0.61573 0.62162 0.62552 0.62962 0.63644 Alpha virt. eigenvalues -- 0.64025 0.64189 0.64700 0.65143 0.65809 Alpha virt. eigenvalues -- 0.66425 0.66926 0.67210 0.67779 0.68282 Alpha virt. eigenvalues -- 0.69383 0.69702 0.70071 0.70583 0.70908 Alpha virt. eigenvalues -- 0.71257 0.71837 0.72379 0.72969 0.73140 Alpha virt. eigenvalues -- 0.74574 0.75185 0.75708 0.75902 0.76056 Alpha virt. eigenvalues -- 0.77603 0.77858 0.77894 0.78754 0.79608 Alpha virt. eigenvalues -- 0.79869 0.80544 0.80947 0.81722 0.82349 Alpha virt. eigenvalues -- 0.82686 0.83372 0.83777 0.84183 0.84777 Alpha virt. eigenvalues -- 0.85252 0.85748 0.86460 0.86522 0.86669 Alpha virt. eigenvalues -- 0.87260 0.87893 0.88424 0.88626 0.89621 Alpha virt. eigenvalues -- 0.90493 0.90763 0.91536 0.91585 0.92270 Alpha virt. eigenvalues -- 0.92506 0.93284 0.93603 0.94735 0.94911 Alpha virt. eigenvalues -- 0.95385 0.96058 0.96851 0.97448 0.98112 Alpha virt. eigenvalues -- 0.98627 0.99615 1.00176 1.00508 1.00713 Alpha virt. eigenvalues -- 1.01087 1.02200 1.03053 1.03846 1.04010 Alpha virt. eigenvalues -- 1.04136 1.05110 1.05760 1.06567 1.07002 Alpha virt. eigenvalues -- 1.07509 1.07901 1.09043 1.09283 1.09444 Alpha virt. eigenvalues -- 1.11292 1.11322 1.11796 1.12282 1.12766 Alpha virt. eigenvalues -- 1.13269 1.14172 1.14780 1.15139 1.15250 Alpha virt. eigenvalues -- 1.16158 1.16732 1.17334 1.18120 1.18814 Alpha virt. eigenvalues -- 1.18912 1.19688 1.20937 1.21503 1.22140 Alpha virt. eigenvalues -- 1.22922 1.22988 1.23562 1.23876 1.24259 Alpha virt. eigenvalues -- 1.25492 1.25710 1.25949 1.26264 1.26626 Alpha virt. eigenvalues -- 1.27574 1.28400 1.28932 1.29213 1.30195 Alpha virt. eigenvalues -- 1.30697 1.31265 1.31959 1.32176 1.33533 Alpha virt. eigenvalues -- 1.33874 1.34417 1.34973 1.35863 1.36939 Alpha virt. eigenvalues -- 1.37167 1.38243 1.39619 1.39822 1.40751 Alpha virt. eigenvalues -- 1.41173 1.42108 1.43378 1.44767 1.45414 Alpha virt. eigenvalues -- 1.45630 1.46616 1.47269 1.47968 1.48469 Alpha virt. eigenvalues -- 1.49091 1.49290 1.50037 1.50140 1.50306 Alpha virt. eigenvalues -- 1.50934 1.51255 1.51716 1.52114 1.52659 Alpha virt. eigenvalues -- 1.52813 1.53215 1.53943 1.54202 1.54644 Alpha virt. eigenvalues -- 1.54809 1.55194 1.56045 1.56142 1.57012 Alpha virt. eigenvalues -- 1.57505 1.57881 1.58385 1.58728 1.59073 Alpha virt. eigenvalues -- 1.59311 1.59575 1.59950 1.60402 1.61107 Alpha virt. eigenvalues -- 1.61263 1.61950 1.62062 1.63328 1.63411 Alpha virt. eigenvalues -- 1.64100 1.64195 1.65149 1.65395 1.65832 Alpha virt. eigenvalues -- 1.66113 1.67518 1.68471 1.68780 1.68943 Alpha virt. eigenvalues -- 1.69762 1.70298 1.70976 1.71543 1.71751 Alpha virt. eigenvalues -- 1.72336 1.72395 1.73964 1.74665 1.75375 Alpha virt. eigenvalues -- 1.76361 1.77004 1.77313 1.77884 1.79425 Alpha virt. eigenvalues -- 1.79680 1.80797 1.81220 1.82184 1.83021 Alpha virt. eigenvalues -- 1.83531 1.84587 1.85318 1.86213 1.87265 Alpha virt. eigenvalues -- 1.87503 1.88529 1.89109 1.89977 1.90406 Alpha virt. eigenvalues -- 1.91254 1.91565 1.92253 1.93873 1.94452 Alpha virt. eigenvalues -- 1.95343 1.95886 1.96527 1.96977 1.97727 Alpha virt. eigenvalues -- 1.97814 1.98668 1.98814 1.99518 2.00008 Alpha virt. eigenvalues -- 2.01084 2.01770 2.01987 2.03017 2.03209 Alpha virt. eigenvalues -- 2.03787 2.04585 2.04827 2.05888 2.06290 Alpha virt. eigenvalues -- 2.06980 2.07507 2.07751 2.08438 2.09194 Alpha virt. eigenvalues -- 2.09441 2.09544 2.10819 2.11067 2.12067 Alpha virt. eigenvalues -- 2.12302 2.13157 2.13571 2.14248 2.15570 Alpha virt. eigenvalues -- 2.15994 2.16369 2.16680 2.17223 2.17540 Alpha virt. eigenvalues -- 2.19129 2.20191 2.20457 2.20728 2.21480 Alpha virt. eigenvalues -- 2.21692 2.22400 2.22896 2.23655 2.23903 Alpha virt. eigenvalues -- 2.24093 2.24756 2.26276 2.26383 2.26579 Alpha virt. eigenvalues -- 2.26975 2.27440 2.28023 2.29171 2.29827 Alpha virt. eigenvalues -- 2.30090 2.31023 2.31850 2.32620 2.33028 Alpha virt. eigenvalues -- 2.33355 2.33983 2.34705 2.35124 2.35330 Alpha virt. eigenvalues -- 2.36050 2.36392 2.37104 2.37267 2.37816 Alpha virt. eigenvalues -- 2.38013 2.38107 2.39274 2.39399 2.39583 Alpha virt. eigenvalues -- 2.40481 2.40949 2.41724 2.42073 2.42427 Alpha virt. eigenvalues -- 2.43106 2.43894 2.44399 2.45312 2.46211 Alpha virt. eigenvalues -- 2.46935 2.47541 2.48290 2.48982 2.49803 Alpha virt. eigenvalues -- 2.49902 2.50440 2.50911 2.51460 2.52160 Alpha virt. eigenvalues -- 2.52447 2.52876 2.53225 2.53953 2.54778 Alpha virt. eigenvalues -- 2.55790 2.55844 2.55910 2.56680 2.57012 Alpha virt. eigenvalues -- 2.57300 2.58059 2.58524 2.59568 2.60546 Alpha virt. eigenvalues -- 2.60569 2.61352 2.61685 2.62196 2.62377 Alpha virt. eigenvalues -- 2.62762 2.63022 2.63941 2.64848 2.65600 Alpha virt. eigenvalues -- 2.66019 2.66429 2.66713 2.66815 2.67469 Alpha virt. eigenvalues -- 2.68353 2.68924 2.70154 2.70658 2.71235 Alpha virt. eigenvalues -- 2.71965 2.72295 2.72629 2.72889 2.73558 Alpha virt. eigenvalues -- 2.73776 2.74286 2.74681 2.75545 2.75804 Alpha virt. eigenvalues -- 2.76780 2.77024 2.77957 2.78385 2.78753 Alpha virt. eigenvalues -- 2.79626 2.80178 2.80608 2.81109 2.81273 Alpha virt. eigenvalues -- 2.82244 2.82509 2.83137 2.83690 2.84143 Alpha virt. eigenvalues -- 2.84678 2.84877 2.85879 2.86156 2.86610 Alpha virt. eigenvalues -- 2.87118 2.87581 2.88939 2.89291 2.90664 Alpha virt. eigenvalues -- 2.91102 2.93059 2.93214 2.93948 2.94911 Alpha virt. eigenvalues -- 2.95455 2.95855 2.96559 2.97203 2.97578 Alpha virt. eigenvalues -- 2.98272 2.98656 2.99056 2.99746 3.00902 Alpha virt. eigenvalues -- 3.01531 3.01654 3.02523 3.03452 3.03994 Alpha virt. eigenvalues -- 3.04946 3.05107 3.06013 3.07396 3.07467 Alpha virt. eigenvalues -- 3.08232 3.09403 3.09957 3.10388 3.11588 Alpha virt. eigenvalues -- 3.12128 3.12382 3.12656 3.13008 3.13451 Alpha virt. eigenvalues -- 3.13565 3.14260 3.14867 3.14933 3.15685 Alpha virt. eigenvalues -- 3.15946 3.16515 3.17031 3.17259 3.17951 Alpha virt. eigenvalues -- 3.18346 3.18737 3.19077 3.19490 3.20181 Alpha virt. eigenvalues -- 3.20400 3.21389 3.21911 3.22366 3.22885 Alpha virt. eigenvalues -- 3.23015 3.24076 3.24318 3.24865 3.25351 Alpha virt. eigenvalues -- 3.25993 3.26635 3.27188 3.27570 3.27716 Alpha virt. eigenvalues -- 3.28223 3.28595 3.29037 3.30006 3.30359 Alpha virt. eigenvalues -- 3.30917 3.31567 3.31633 3.31951 3.32187 Alpha virt. eigenvalues -- 3.32908 3.33579 3.33930 3.34177 3.34759 Alpha virt. eigenvalues -- 3.34895 3.35808 3.36304 3.37077 3.37462 Alpha virt. eigenvalues -- 3.37915 3.38948 3.39295 3.40220 3.40647 Alpha virt. eigenvalues -- 3.42133 3.42229 3.42807 3.43265 3.43371 Alpha virt. eigenvalues -- 3.43813 3.44600 3.45104 3.45540 3.45881 Alpha virt. eigenvalues -- 3.46643 3.47222 3.47830 3.48187 3.48271 Alpha virt. eigenvalues -- 3.48914 3.49369 3.49935 3.50471 3.50730 Alpha virt. eigenvalues -- 3.51266 3.51616 3.52209 3.52520 3.52862 Alpha virt. eigenvalues -- 3.53253 3.54199 3.54932 3.55448 3.55900 Alpha virt. eigenvalues -- 3.56307 3.56932 3.57394 3.58525 3.58993 Alpha virt. eigenvalues -- 3.59376 3.60299 3.61742 3.62152 3.62822 Alpha virt. eigenvalues -- 3.63119 3.63540 3.64292 3.64962 3.65067 Alpha virt. eigenvalues -- 3.66352 3.67667 3.68916 3.69372 3.69584 Alpha virt. eigenvalues -- 3.70253 3.70671 3.71801 3.72541 3.73718 Alpha virt. eigenvalues -- 3.74523 3.75113 3.76082 3.77089 3.77794 Alpha virt. eigenvalues -- 3.79841 3.81209 3.83563 3.84147 3.84763 Alpha virt. eigenvalues -- 3.85294 3.85799 3.86713 3.87836 3.89351 Alpha virt. eigenvalues -- 3.90080 3.91595 3.91984 3.92722 3.93351 Alpha virt. eigenvalues -- 3.93949 3.94411 3.94803 3.95365 3.96000 Alpha virt. eigenvalues -- 3.97100 3.98156 3.98885 3.99874 4.02331 Alpha virt. eigenvalues -- 4.02529 4.03375 4.04769 4.06078 4.06765 Alpha virt. eigenvalues -- 4.07355 4.09176 4.09792 4.11023 4.12856 Alpha virt. eigenvalues -- 4.14394 4.14778 4.15891 4.16338 4.16812 Alpha virt. eigenvalues -- 4.18235 4.18437 4.19404 4.20291 4.20993 Alpha virt. eigenvalues -- 4.21251 4.22950 4.23674 4.24583 4.25477 Alpha virt. eigenvalues -- 4.27566 4.28276 4.28995 4.29902 4.30535 Alpha virt. eigenvalues -- 4.32132 4.32203 4.33322 4.34685 4.35213 Alpha virt. eigenvalues -- 4.36047 4.36569 4.37763 4.38221 4.39292 Alpha virt. eigenvalues -- 4.39872 4.40325 4.41518 4.41739 4.42231 Alpha virt. eigenvalues -- 4.44920 4.46360 4.47832 4.48570 4.50194 Alpha virt. eigenvalues -- 4.52053 4.52763 4.52953 4.53519 4.54940 Alpha virt. eigenvalues -- 4.57145 4.57875 4.59225 4.61129 4.62121 Alpha virt. eigenvalues -- 4.63066 4.64873 4.65182 4.65955 4.68254 Alpha virt. eigenvalues -- 4.69127 4.72990 4.73748 4.75248 4.76115 Alpha virt. eigenvalues -- 4.77782 4.79149 4.82512 4.85071 4.86903 Alpha virt. eigenvalues -- 4.88278 4.88951 4.89874 4.91996 4.93807 Alpha virt. eigenvalues -- 4.94671 4.97112 4.98226 4.99787 5.01648 Alpha virt. eigenvalues -- 5.02648 5.08469 5.10052 5.14438 5.15167 Alpha virt. eigenvalues -- 5.16717 5.17405 5.18684 5.19592 5.20162 Alpha virt. eigenvalues -- 5.20807 5.21112 5.24317 5.26776 5.26841 Alpha virt. eigenvalues -- 5.28463 5.30541 5.32593 5.37593 5.39551 Alpha virt. eigenvalues -- 5.40629 5.42471 5.44360 5.46737 5.50686 Alpha virt. eigenvalues -- 5.51893 5.54029 5.56014 5.57651 5.58328 Alpha virt. eigenvalues -- 5.59152 5.64305 5.66913 5.67515 5.70024 Alpha virt. eigenvalues -- 5.71216 5.77507 5.81380 5.83075 5.86179 Alpha virt. eigenvalues -- 5.87352 5.88843 5.91024 5.93573 5.96270 Alpha virt. eigenvalues -- 5.96510 6.02488 6.07113 6.09393 6.10992 Alpha virt. eigenvalues -- 6.11312 6.12880 6.19581 6.19872 6.24015 Alpha virt. eigenvalues -- 6.27708 6.30546 6.31638 6.34491 6.38643 Alpha virt. eigenvalues -- 6.42982 6.45934 6.54303 6.56519 6.66518 Alpha virt. eigenvalues -- 6.67467 6.69542 6.73325 6.74530 6.79969 Alpha virt. eigenvalues -- 6.80309 6.81354 6.83844 6.85948 6.88359 Alpha virt. eigenvalues -- 6.91802 7.01104 7.01177 7.02624 7.04813 Alpha virt. eigenvalues -- 7.08218 7.12674 7.15495 7.16565 7.22196 Alpha virt. eigenvalues -- 7.24239 7.27834 7.29790 7.42113 7.46718 Alpha virt. eigenvalues -- 7.49390 22.17574 22.29464 22.32279 22.35625 Alpha virt. eigenvalues -- 22.35867 22.37402 22.44298 22.52971 22.56654 Alpha virt. eigenvalues -- 22.65815 22.70150 22.75028 22.77267 22.80503 Alpha virt. eigenvalues -- 22.83812 22.90229 22.93420 23.19099 23.36393 Alpha virt. eigenvalues -- 23.46524 23.48318 32.37105 32.66139 43.83804 Alpha virt. eigenvalues -- 43.99681 44.07929 44.27916 44.45951 44.57851 Alpha virt. eigenvalues -- 105.27653 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.176488 2 C 0.168936 3 C -0.277831 4 C -0.280921 5 C 0.364390 6 C 0.267583 7 H 0.126965 8 H 0.094462 9 H 0.121641 10 H 0.142318 11 O -0.396893 12 C 0.319881 13 O -0.257506 14 O -0.373825 15 O -0.394283 16 H 0.103584 17 C 0.377267 18 C -0.401130 19 H 0.139815 20 H 0.124167 21 H 0.124730 22 C -0.390347 23 H 0.130368 24 H 0.128225 25 H 0.123454 26 C -0.236087 27 H 0.151227 28 Pd 0.167357 29 C -0.222082 30 H 0.145741 31 C 0.158134 32 C -0.146247 33 C -0.277451 34 C -0.164416 35 C -0.141171 36 H 0.140984 37 H 0.147933 38 H 0.146027 39 H 0.148704 40 H 0.152703 41 H 0.149119 42 H 0.136485 43 O -0.512254 44 H 0.148020 45 C 0.470968 46 C -0.406680 47 O -0.482200 48 H 0.151385 49 H 0.191492 50 C -0.288584 51 C 0.061860 52 N -0.078887 53 H 0.189727 54 H 0.189630 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049523 2 C 0.263398 3 C -0.135513 4 C -0.159280 5 C 0.364390 6 C 0.371167 11 O -0.396893 12 C 0.319881 13 O -0.257506 14 O -0.373825 15 O -0.394283 17 C 0.377267 18 C -0.012418 22 C -0.008299 26 C 0.214439 28 Pd 0.167357 29 C -0.070855 31 C 0.158134 32 C -0.000506 33 C -0.136466 34 C -0.016483 35 C 0.004856 43 O -0.512254 45 C 0.470968 46 C 0.029209 47 O -0.482200 50 C 0.282265 51 C 0.061860 52 N -0.078887 Electronic spatial extent (au): = 10647.6832 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0143 Y= 6.4428 Z= -8.0714 Tot= 10.7584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.5657 YY= -149.3018 ZZ= -173.9124 XY= -7.9000 XZ= 3.7791 YZ= -28.2859 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.3057 YY= 18.9581 ZZ= -5.6525 XY= -7.9000 XZ= 3.7791 YZ= -28.2859 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -48.0493 YYY= 237.3251 ZZZ= 44.9715 XYY= -38.4238 XXY= 37.0849 XXZ= -50.7702 XZZ= -46.1542 YZZ= 36.1735 YYZ= -51.4077 XYZ= 51.9425 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6631.7420 YYYY= -3199.6550 ZZZZ= -3150.1144 XXXY= -51.5688 XXXZ= -77.1137 YYYX= -247.6679 YYYZ= -378.1687 ZZZX= -11.3258 ZZZY= -205.2986 XXYY= -1684.7518 XXZZ= -1714.2127 YYZZ= -1137.0686 XXYZ= -124.1121 YYXZ= 36.2143 ZZXY= -83.1605 N-N= 3.324154078622D+03 E-N=-1.001135867623D+04 KE= 1.363077658231D+03 1\1\GINC-HEBBE09-4\SP\RB3LYP\Gen\C21H25N1O6Pd1\DPETTER\13-Aug-2019\0\\ # B3LYP/gen pseudo=read EmpiricalDispersion=GD3 SP scrf=(solvent=aceto nitrile,SMD)\\2a_ON_OAcin_opt1_TZVP_SP\\0,1\C,0,-0.25504,-0.15645,0.71 009\C,0,0.16938,-1.5772,1.12181\C,0,-0.34034,-2.64037,0.18377\C,0,-1.3 4613,-2.44587,-0.67226\C,0,-1.69651,-0.09082,0.21377\C,0,-2.08102,-1.1 4359,-0.83476\H,0,-0.16728,0.50743,1.57464\H,0,-0.33213,-1.75893,2.091 35\H,0,-1.70348,-3.26294,-1.30213\H,0,0.12475,-3.62575,0.25906\O,0,-2. 57755,-0.41651,1.29867\C,0,-1.99825,1.34269,-0.27785\O,0,-1.86042,2.21 915,0.71679\O,0,-2.31057,1.65069,-1.40798\O,0,-3.48861,-1.30718,-0.596 36\H,0,-1.96847,-0.76002,-1.85362\C,0,-3.76639,-1.03802,0.78117\C,0,-4 .00521,-2.32349,1.56003\H,0,-3.14032,-2.98811,1.45645\H,0,-4.1603,-2.0 9483,2.62304\H,0,-4.90027,-2.83073,1.17706\C,0,-4.94134,-0.07333,0.852 44\H,0,-4.70826,0.85006,0.30857\H,0,-5.83137,-0.53348,0.4031\H,0,-5.16 276,0.17103,1.8995\C,0,-1.99875,3.61061,0.39154\H,0,2.20409,-2.42849,- 0.54106\Pd,0,0.96435,0.65075,-0.73204\C,0,2.57547,-2.0818,0.42362\H,0, 4.64445,-2.40546,-0.09885\C,0,1.6647,-1.63802,1.3958\C,0,3.95152,-2.06 022,0.67102\C,0,2.16471,-1.17944,2.62389\C,0,4.44008,-1.59172,1.8957\C ,0,3.54015,-1.15017,2.87251\H,0,1.46658,-0.8335,3.38882\H,0,5.51429,-1 .57215,2.08857\H,0,3.91035,-0.7854,3.8327\H,0,-3.01387,3.82157,0.03129 \H,0,-1.80352,4.15539,1.32015\H,0,-1.26822,3.89211,-0.37778\H,0,2.2948 5,-0.2493,-5.0823\O,0,2.05571,0.88697,-2.79438\H,0,1.68972,-1.81025,-4 .42234\C,0,1.39358,-0.12962,-3.13251\C,0,1.49896,-0.73108,-4.50451\O,0 ,0.59211,-0.67475,-2.29138\H,0,0.53829,-0.60277,-5.02533\H,0,1.06469,4 .53275,2.5027\C,0,1.98867,3.99219,2.25353\C,0,1.68546,2.93096,1.31641\ N,0,1.43864,2.08727,0.56826\H,0,2.42019,3.56117,3.16797\H,0,2.70953,4. 68701,1.80034\\Version=ES64L-G16RevB.01\State=1-A\HF=-1449.983684\RMSD =6.464e-09\Dipole=1.185918,2.5347748,3.1755217\Quadrupole=-9.8924407,1 4.0949032,-4.2024625,5.8734463,2.8096381,21.0299049\PG=C01 [X(C21H25N1 O6Pd1)]\\@ IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 7 hours 55 minutes 21.8 seconds. Elapsed time: 0 days 0 hours 47 minutes 33.2 seconds. File lengths (MBytes): RWF= 805 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 13 15:49:43 2019.