Entering Gaussian System, Link 0=g16 Initial command: /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe "/local/tmp.4551972/Gau-27926.inp" -scrdir="/local/tmp.4551972/" Entering Link 1 = /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe PID= 27927. 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_M06-TZVP_SP.chk %mem=16GB %nprocshared=10 Will use up to 10 processors via shared memory. ------------------------------------------------------- #M06/gen pseudo=read SP scrf=(solvent=acetonitrile,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=-54/1,2,3; 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_M06-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. ------------------------------------------------------------------------------ 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 = 3324.2275808032 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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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 = 0.05584 SCF Done: E(RM06) = -1449.02350005 A.U. after 18 cycles NFock= 18 Conv=0.57D-08 -V/T= 2.0636 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 -- -19.25754 -19.22265 -19.21619 -19.20117 -19.19954 Alpha occ. eigenvalues -- -19.18565 -14.43267 -10.37015 -10.35144 -10.34464 Alpha occ. eigenvalues -- -10.31864 -10.31427 -10.29272 -10.28635 -10.27329 Alpha occ. eigenvalues -- -10.26096 -10.25370 -10.25181 -10.24125 -10.24080 Alpha occ. eigenvalues -- -10.23912 -10.23875 -10.23868 -10.23630 -10.23154 Alpha occ. eigenvalues -- -10.23046 -10.22337 -10.22174 -3.46296 -2.16710 Alpha occ. eigenvalues -- -2.16332 -2.13246 -1.13438 -1.10882 -1.08852 Alpha occ. eigenvalues -- -1.04425 -1.01972 -0.99082 -0.95504 -0.87315 Alpha occ. eigenvalues -- -0.84956 -0.80481 -0.78367 -0.77153 -0.76114 Alpha occ. eigenvalues -- -0.75352 -0.74261 -0.73025 -0.71677 -0.70342 Alpha occ. eigenvalues -- -0.65060 -0.63321 -0.61236 -0.59446 -0.59285 Alpha occ. eigenvalues -- -0.57981 -0.55468 -0.54748 -0.53570 -0.53485 Alpha occ. eigenvalues -- -0.51359 -0.50759 -0.49666 -0.49243 -0.49018 Alpha occ. eigenvalues -- -0.48110 -0.47879 -0.47436 -0.46953 -0.46930 Alpha occ. eigenvalues -- -0.46848 -0.46638 -0.46497 -0.45499 -0.45124 Alpha occ. eigenvalues -- -0.44604 -0.43566 -0.42969 -0.42346 -0.42135 Alpha occ. eigenvalues -- -0.41184 -0.40575 -0.40055 -0.39641 -0.39351 Alpha occ. eigenvalues -- -0.39002 -0.38931 -0.38495 -0.38304 -0.38025 Alpha occ. eigenvalues -- -0.37318 -0.36966 -0.36369 -0.35384 -0.35045 Alpha occ. eigenvalues -- -0.34856 -0.33789 -0.33278 -0.32991 -0.32472 Alpha occ. eigenvalues -- -0.31947 -0.31464 -0.28888 -0.28372 -0.27971 Alpha occ. eigenvalues -- -0.27364 -0.26957 -0.26712 -0.26469 -0.26314 Alpha occ. eigenvalues -- -0.25066 -0.24160 Alpha virt. eigenvalues -- -0.06692 -0.01311 -0.01008 -0.00229 0.00646 Alpha virt. eigenvalues -- 0.00842 0.01017 0.01589 0.01924 0.02710 Alpha virt. eigenvalues -- 0.03560 0.03816 0.05089 0.05983 0.06199 Alpha virt. eigenvalues -- 0.06971 0.07275 0.07465 0.08496 0.08622 Alpha virt. eigenvalues -- 0.08950 0.09172 0.09735 0.09917 0.10100 Alpha virt. eigenvalues -- 0.10392 0.11100 0.11243 0.11819 0.12007 Alpha virt. eigenvalues -- 0.12338 0.12771 0.13097 0.13442 0.13724 Alpha virt. eigenvalues -- 0.14289 0.14422 0.14578 0.14992 0.15165 Alpha virt. eigenvalues -- 0.15421 0.16164 0.16304 0.16438 0.16846 Alpha virt. eigenvalues -- 0.17535 0.17858 0.18322 0.18592 0.18920 Alpha virt. eigenvalues -- 0.19220 0.20025 0.20414 0.20946 0.21224 Alpha virt. eigenvalues -- 0.21746 0.21920 0.22141 0.22576 0.22647 Alpha virt. eigenvalues -- 0.23088 0.23332 0.23708 0.24323 0.24562 Alpha virt. eigenvalues -- 0.24732 0.25369 0.26014 0.26284 0.26468 Alpha virt. eigenvalues -- 0.26787 0.27184 0.27517 0.27955 0.28088 Alpha virt. eigenvalues -- 0.28567 0.29051 0.29708 0.30000 0.30437 Alpha virt. eigenvalues -- 0.30518 0.30835 0.31220 0.31412 0.31658 Alpha virt. eigenvalues -- 0.32254 0.32739 0.33116 0.33456 0.34066 Alpha virt. eigenvalues -- 0.34194 0.34425 0.34720 0.35007 0.35523 Alpha virt. eigenvalues -- 0.35756 0.36407 0.36780 0.36817 0.37141 Alpha virt. eigenvalues -- 0.37297 0.37579 0.37656 0.37918 0.38037 Alpha virt. eigenvalues -- 0.38243 0.38662 0.39030 0.39057 0.39462 Alpha virt. eigenvalues -- 0.39683 0.39780 0.39993 0.40223 0.40655 Alpha virt. eigenvalues -- 0.41048 0.41402 0.41635 0.42019 0.42134 Alpha virt. eigenvalues -- 0.42504 0.42566 0.42980 0.43159 0.43570 Alpha virt. eigenvalues -- 0.43757 0.44167 0.44957 0.45117 0.45203 Alpha virt. eigenvalues -- 0.45442 0.45567 0.46427 0.46724 0.47088 Alpha virt. eigenvalues -- 0.47147 0.47466 0.47787 0.48098 0.48285 Alpha virt. eigenvalues -- 0.48647 0.49457 0.49743 0.50688 0.50812 Alpha virt. eigenvalues -- 0.50964 0.51787 0.51922 0.52000 0.52617 Alpha virt. eigenvalues -- 0.53474 0.53785 0.54053 0.54285 0.54981 Alpha virt. eigenvalues -- 0.55233 0.55793 0.56700 0.56801 0.57010 Alpha virt. eigenvalues -- 0.57427 0.58033 0.58144 0.59053 0.59282 Alpha virt. eigenvalues -- 0.59803 0.60295 0.60778 0.61164 0.61663 Alpha virt. eigenvalues -- 0.62196 0.62464 0.62970 0.63338 0.64126 Alpha virt. eigenvalues -- 0.64316 0.65215 0.65342 0.66113 0.66797 Alpha virt. eigenvalues -- 0.67495 0.67775 0.68070 0.68527 0.68702 Alpha virt. eigenvalues -- 0.69406 0.69788 0.70058 0.71047 0.71105 Alpha virt. eigenvalues -- 0.72409 0.72718 0.73267 0.73907 0.74296 Alpha virt. eigenvalues -- 0.75444 0.75776 0.76238 0.76880 0.77018 Alpha virt. eigenvalues -- 0.77789 0.78595 0.78773 0.79740 0.79986 Alpha virt. eigenvalues -- 0.80415 0.81502 0.81895 0.82183 0.82437 Alpha virt. eigenvalues -- 0.83266 0.83276 0.83984 0.84401 0.84816 Alpha virt. eigenvalues -- 0.85402 0.85861 0.86325 0.86584 0.87455 Alpha virt. eigenvalues -- 0.87812 0.88711 0.89090 0.89507 0.89934 Alpha virt. eigenvalues -- 0.90723 0.91057 0.91444 0.92615 0.92967 Alpha virt. eigenvalues -- 0.93168 0.94118 0.94581 0.95265 0.96104 Alpha virt. eigenvalues -- 0.96541 0.97297 0.97862 0.98326 0.98846 Alpha virt. eigenvalues -- 0.99072 1.00295 1.00759 1.01419 1.01926 Alpha virt. eigenvalues -- 1.02584 1.02899 1.03656 1.04452 1.04783 Alpha virt. eigenvalues -- 1.05376 1.05712 1.06811 1.07361 1.07500 Alpha virt. eigenvalues -- 1.08824 1.08957 1.09447 1.09941 1.10547 Alpha virt. eigenvalues -- 1.11143 1.12198 1.12498 1.12620 1.13240 Alpha virt. eigenvalues -- 1.13814 1.14271 1.15275 1.15715 1.16204 Alpha virt. eigenvalues -- 1.16824 1.17788 1.18878 1.19406 1.20468 Alpha virt. eigenvalues -- 1.20776 1.21307 1.21533 1.22103 1.22281 Alpha virt. eigenvalues -- 1.23642 1.23826 1.24078 1.24553 1.24705 Alpha virt. eigenvalues -- 1.25907 1.26658 1.26734 1.27207 1.27545 Alpha virt. eigenvalues -- 1.28519 1.29092 1.29388 1.30191 1.31910 Alpha virt. eigenvalues -- 1.32093 1.32225 1.33360 1.34455 1.34727 Alpha virt. eigenvalues -- 1.35342 1.36507 1.37887 1.38154 1.38709 Alpha virt. eigenvalues -- 1.39204 1.40525 1.41292 1.42870 1.43370 Alpha virt. eigenvalues -- 1.43863 1.44375 1.45321 1.46117 1.46456 Alpha virt. eigenvalues -- 1.46689 1.47033 1.47621 1.47857 1.48107 Alpha virt. eigenvalues -- 1.48652 1.49343 1.49410 1.49879 1.50275 Alpha virt. eigenvalues -- 1.51148 1.51561 1.51826 1.52254 1.52559 Alpha virt. eigenvalues -- 1.52843 1.52989 1.54130 1.54282 1.54610 Alpha virt. eigenvalues -- 1.55422 1.55791 1.56050 1.56556 1.56801 Alpha virt. eigenvalues -- 1.57174 1.57607 1.57847 1.58346 1.58549 Alpha virt. eigenvalues -- 1.59358 1.59826 1.60445 1.60675 1.61531 Alpha virt. eigenvalues -- 1.62128 1.62694 1.63380 1.63846 1.64023 Alpha virt. eigenvalues -- 1.64968 1.65414 1.66691 1.66992 1.67488 Alpha virt. eigenvalues -- 1.68310 1.68870 1.68991 1.69837 1.70395 Alpha virt. eigenvalues -- 1.70525 1.71241 1.72277 1.73062 1.73771 Alpha virt. eigenvalues -- 1.74469 1.75487 1.75675 1.76629 1.77546 Alpha virt. eigenvalues -- 1.77998 1.79084 1.79771 1.80618 1.81292 Alpha virt. eigenvalues -- 1.82213 1.82645 1.83694 1.84737 1.85289 Alpha virt. eigenvalues -- 1.85818 1.86674 1.88231 1.88325 1.88583 Alpha virt. eigenvalues -- 1.89930 1.90080 1.90487 1.92003 1.92719 Alpha virt. eigenvalues -- 1.93375 1.93951 1.94291 1.94885 1.95078 Alpha virt. eigenvalues -- 1.95156 1.96671 1.96738 1.97569 1.98168 Alpha virt. eigenvalues -- 1.99104 2.00268 2.00932 2.01060 2.01700 Alpha virt. eigenvalues -- 2.02132 2.03147 2.03358 2.03702 2.04477 Alpha virt. eigenvalues -- 2.05059 2.05242 2.05633 2.06354 2.06553 Alpha virt. eigenvalues -- 2.07744 2.07820 2.08755 2.09023 2.09790 Alpha virt. eigenvalues -- 2.10500 2.11384 2.12002 2.12807 2.13801 Alpha virt. eigenvalues -- 2.14125 2.14711 2.15256 2.15680 2.16061 Alpha virt. eigenvalues -- 2.17287 2.18084 2.18567 2.18877 2.18978 Alpha virt. eigenvalues -- 2.19706 2.20318 2.20963 2.21462 2.21844 Alpha virt. eigenvalues -- 2.21998 2.22503 2.23391 2.23856 2.24289 Alpha virt. eigenvalues -- 2.24835 2.25500 2.25990 2.26801 2.27423 Alpha virt. eigenvalues -- 2.27534 2.28484 2.29801 2.30263 2.30623 Alpha virt. eigenvalues -- 2.30769 2.32047 2.32492 2.32861 2.33077 Alpha virt. eigenvalues -- 2.33979 2.34456 2.34928 2.35479 2.36008 Alpha virt. eigenvalues -- 2.36492 2.36649 2.37419 2.37465 2.38620 Alpha virt. eigenvalues -- 2.38957 2.39229 2.39600 2.40152 2.40624 Alpha virt. eigenvalues -- 2.40867 2.42043 2.42489 2.43473 2.44457 Alpha virt. eigenvalues -- 2.44884 2.45531 2.46299 2.46919 2.47628 Alpha virt. eigenvalues -- 2.48124 2.48431 2.48808 2.49482 2.49755 Alpha virt. eigenvalues -- 2.50164 2.50728 2.50822 2.52142 2.52396 Alpha virt. eigenvalues -- 2.53114 2.53311 2.53773 2.54205 2.55297 Alpha virt. eigenvalues -- 2.55604 2.55963 2.56683 2.57099 2.58551 Alpha virt. eigenvalues -- 2.58909 2.59620 2.60130 2.60320 2.60543 Alpha virt. eigenvalues -- 2.60672 2.61138 2.61606 2.62947 2.63357 Alpha virt. eigenvalues -- 2.64167 2.64476 2.64967 2.65655 2.66076 Alpha virt. eigenvalues -- 2.67112 2.67415 2.68020 2.68681 2.69725 Alpha virt. eigenvalues -- 2.70185 2.70511 2.71116 2.71414 2.71861 Alpha virt. eigenvalues -- 2.72421 2.73024 2.73730 2.74097 2.74871 Alpha virt. eigenvalues -- 2.75173 2.75355 2.76237 2.76639 2.77300 Alpha virt. eigenvalues -- 2.77651 2.78180 2.78890 2.79121 2.80307 Alpha virt. eigenvalues -- 2.80459 2.80984 2.81078 2.81640 2.82053 Alpha virt. eigenvalues -- 2.82628 2.83356 2.83891 2.83933 2.84440 Alpha virt. eigenvalues -- 2.85141 2.85879 2.86329 2.86690 2.87909 Alpha virt. eigenvalues -- 2.88759 2.90086 2.90545 2.91364 2.92137 Alpha virt. eigenvalues -- 2.92864 2.92907 2.93640 2.94837 2.95250 Alpha virt. eigenvalues -- 2.95895 2.96207 2.96696 2.97180 2.97895 Alpha virt. eigenvalues -- 2.98890 2.99040 2.99898 3.00602 3.01082 Alpha virt. eigenvalues -- 3.02674 3.03123 3.03258 3.04662 3.05035 Alpha virt. eigenvalues -- 3.05345 3.06230 3.07344 3.07924 3.08476 Alpha virt. eigenvalues -- 3.08884 3.09209 3.09509 3.09659 3.09993 Alpha virt. eigenvalues -- 3.10595 3.11001 3.11432 3.11576 3.12331 Alpha virt. eigenvalues -- 3.13008 3.13107 3.13350 3.14253 3.14702 Alpha virt. eigenvalues -- 3.15224 3.15530 3.15746 3.16340 3.16582 Alpha virt. eigenvalues -- 3.17726 3.18049 3.18684 3.19578 3.19771 Alpha virt. eigenvalues -- 3.20108 3.20983 3.21262 3.22104 3.22608 Alpha virt. eigenvalues -- 3.22698 3.23424 3.24072 3.24346 3.24885 Alpha virt. eigenvalues -- 3.25024 3.25237 3.26207 3.26495 3.27309 Alpha virt. eigenvalues -- 3.27662 3.27902 3.28280 3.28906 3.29306 Alpha virt. eigenvalues -- 3.29898 3.30101 3.30565 3.30787 3.31401 Alpha virt. eigenvalues -- 3.32314 3.32507 3.33192 3.33939 3.34778 Alpha virt. eigenvalues -- 3.35348 3.35902 3.36364 3.36521 3.37457 Alpha virt. eigenvalues -- 3.38260 3.38589 3.38871 3.39541 3.40089 Alpha virt. eigenvalues -- 3.40559 3.41130 3.41385 3.42089 3.42441 Alpha virt. eigenvalues -- 3.42837 3.43931 3.44600 3.44974 3.45105 Alpha virt. eigenvalues -- 3.45350 3.46139 3.46332 3.46880 3.47436 Alpha virt. eigenvalues -- 3.47805 3.48583 3.48847 3.49178 3.49878 Alpha virt. eigenvalues -- 3.50048 3.50883 3.51354 3.51610 3.52352 Alpha virt. eigenvalues -- 3.53731 3.53777 3.54106 3.54914 3.55642 Alpha virt. eigenvalues -- 3.55964 3.56907 3.57974 3.58277 3.58972 Alpha virt. eigenvalues -- 3.59287 3.59567 3.60239 3.61102 3.61692 Alpha virt. eigenvalues -- 3.62367 3.63160 3.64702 3.65074 3.65655 Alpha virt. eigenvalues -- 3.66356 3.66930 3.67507 3.67821 3.68897 Alpha virt. eigenvalues -- 3.69337 3.70562 3.71033 3.72378 3.73321 Alpha virt. eigenvalues -- 3.74668 3.75841 3.77906 3.78492 3.79446 Alpha virt. eigenvalues -- 3.80618 3.81093 3.81293 3.82336 3.83299 Alpha virt. eigenvalues -- 3.83851 3.84139 3.85017 3.85392 3.85528 Alpha virt. eigenvalues -- 3.86687 3.88706 3.89427 3.90004 3.90267 Alpha virt. eigenvalues -- 3.92277 3.93772 3.94681 3.95361 3.95500 Alpha virt. eigenvalues -- 3.95535 3.96497 3.97216 3.98113 3.99403 Alpha virt. eigenvalues -- 4.00281 4.00656 4.02462 4.02835 4.04128 Alpha virt. eigenvalues -- 4.05090 4.05863 4.07616 4.08431 4.09332 Alpha virt. eigenvalues -- 4.10761 4.11653 4.12434 4.12979 4.14315 Alpha virt. eigenvalues -- 4.14988 4.15332 4.16193 4.17187 4.17714 Alpha virt. eigenvalues -- 4.18841 4.19041 4.19438 4.20038 4.20610 Alpha virt. eigenvalues -- 4.21593 4.22370 4.23783 4.24264 4.25149 Alpha virt. eigenvalues -- 4.26165 4.26764 4.27305 4.27915 4.28309 Alpha virt. eigenvalues -- 4.28429 4.29712 4.30660 4.31574 4.31945 Alpha virt. eigenvalues -- 4.33755 4.34877 4.36692 4.39571 4.40235 Alpha virt. eigenvalues -- 4.43919 4.44638 4.45480 4.46616 4.47169 Alpha virt. eigenvalues -- 4.48138 4.50601 4.53984 4.57201 4.57739 Alpha virt. eigenvalues -- 4.57756 4.59325 4.59969 4.61286 4.63350 Alpha virt. eigenvalues -- 4.65868 4.68755 4.69753 4.71517 4.71723 Alpha virt. eigenvalues -- 4.73600 4.74797 4.77460 4.78457 4.80366 Alpha virt. eigenvalues -- 4.83922 4.85165 4.85963 4.87457 4.88527 Alpha virt. eigenvalues -- 4.91879 4.94068 4.95808 4.97442 4.98244 Alpha virt. eigenvalues -- 4.99766 5.01457 5.04097 5.10637 5.11519 Alpha virt. eigenvalues -- 5.14724 5.15584 5.17825 5.18632 5.18927 Alpha virt. eigenvalues -- 5.20869 5.21508 5.23475 5.25025 5.28523 Alpha virt. eigenvalues -- 5.29123 5.30638 5.32586 5.35958 5.39345 Alpha virt. eigenvalues -- 5.40106 5.40383 5.43081 5.45215 5.49240 Alpha virt. eigenvalues -- 5.52134 5.53328 5.56382 5.58059 5.58331 Alpha virt. eigenvalues -- 5.59138 5.60549 5.61505 5.64704 5.65299 Alpha virt. eigenvalues -- 5.71097 5.77895 5.81526 5.82717 5.85941 Alpha virt. eigenvalues -- 5.86872 5.88581 5.89584 5.90082 5.92822 Alpha virt. eigenvalues -- 5.97725 6.02671 6.05365 6.08175 6.09249 Alpha virt. eigenvalues -- 6.10727 6.12640 6.18434 6.18865 6.22996 Alpha virt. eigenvalues -- 6.27190 6.29481 6.30465 6.40928 6.43139 Alpha virt. eigenvalues -- 6.45435 6.53799 6.61522 6.65024 6.73752 Alpha virt. eigenvalues -- 6.74683 6.75323 6.79058 6.79927 6.85019 Alpha virt. eigenvalues -- 6.86170 6.86976 6.89371 6.90007 6.93639 Alpha virt. eigenvalues -- 6.96502 7.04963 7.06397 7.07472 7.08796 Alpha virt. eigenvalues -- 7.09947 7.17344 7.19427 7.21080 7.25998 Alpha virt. eigenvalues -- 7.28377 7.29478 7.31976 7.45197 7.50402 Alpha virt. eigenvalues -- 7.53430 22.16708 22.28790 22.30783 22.34871 Alpha virt. eigenvalues -- 22.35012 22.36440 22.43498 22.52328 22.56025 Alpha virt. eigenvalues -- 22.64713 22.69179 22.74392 22.76579 22.79592 Alpha virt. eigenvalues -- 22.82939 22.89457 22.92554 23.18699 23.35718 Alpha virt. eigenvalues -- 23.45644 23.47617 32.48807 32.75367 43.84525 Alpha virt. eigenvalues -- 44.00329 44.08352 44.28258 44.46313 44.58146 Alpha virt. eigenvalues -- 106.33110 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.292950 2 C 0.172883 3 C -0.266626 4 C -0.292404 5 C 0.262534 6 C 0.262633 7 H 0.177803 8 H 0.135904 9 H 0.118933 10 H 0.151687 11 O -0.394843 12 C 0.387597 13 O -0.302911 14 O -0.420832 15 O -0.421491 16 H 0.143692 17 C 0.288787 18 C -0.309432 19 H 0.112517 20 H 0.123506 21 H 0.121637 22 C -0.306229 23 H 0.106042 24 H 0.127828 25 H 0.120177 26 C -0.155566 27 H 0.176285 28 Pd 0.273958 29 C -0.279613 30 H 0.132541 31 C 0.127955 32 C -0.122335 33 C -0.275387 34 C -0.138112 35 C -0.121983 36 H 0.145995 37 H 0.134721 38 H 0.133001 39 H 0.136128 40 H 0.142496 41 H 0.141046 42 H 0.114860 43 O -0.552643 44 H 0.132869 45 C 0.568232 46 C -0.361921 47 O -0.533236 48 H 0.137908 49 H 0.176938 50 C -0.198499 51 C 0.242130 52 N -0.336191 53 H 0.175721 54 H 0.176258 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.115148 2 C 0.308787 3 C -0.114939 4 C -0.173471 5 C 0.262534 6 C 0.406325 11 O -0.394843 12 C 0.387597 13 O -0.302911 14 O -0.420832 15 O -0.421491 17 C 0.288787 18 C 0.048228 22 C 0.047818 26 C 0.264104 28 Pd 0.273958 29 C -0.103328 31 C 0.127955 32 C 0.010206 33 C -0.129392 34 C -0.003391 35 C 0.011018 43 O -0.552643 45 C 0.568232 46 C 0.023717 47 O -0.533236 50 C 0.330418 51 C 0.242130 52 N -0.336191 Electronic spatial extent (au): = 10643.0284 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8376 Y= 6.2757 Z= -8.3153 Tot= 10.7973 Quadrupole moment (field-independent basis, Debye-Ang): XX= -178.5219 YY= -147.3487 ZZ= -172.6486 XY= -7.6037 XZ= 4.1639 YZ= -27.9035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.3488 YY= 18.8244 ZZ= -6.4755 XY= -7.6037 XZ= 4.1639 YZ= -27.9035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.2712 YYY= 237.4275 ZZZ= 44.9670 XYY= -38.2314 XXY= 35.1293 XXZ= -54.1781 XZZ= -46.4902 YZZ= 35.2786 YYZ= -53.2965 XYZ= 51.5878 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6521.1367 YYYY= -3152.7250 ZZZZ= -3111.6897 XXXY= -48.3453 XXXZ= -79.1075 YYYX= -246.7660 YYYZ= -376.9294 ZZZX= -9.2837 ZZZY= -203.0888 XXYY= -1656.9197 XXZZ= -1691.6772 YYZZ= -1121.6942 XXYZ= -117.2492 YYXZ= 36.8604 ZZXY= -82.1978 N-N= 3.324227580803D+03 E-N=-1.001097180154D+04 KE= 1.362321975886D+03 1\1\GINC-HEBBE08-5\SP\RM06\Gen\C21H25N1O6Pd1\DPETTER\13-Aug-2019\0\\#M 06/gen pseudo=read SP scrf=(solvent=acetonitrile,SMD)\\2a_ON_OAcin_opt 1_M06-TZVP_SP\\0,1\C,0,-0.25504,-0.15645,0.71009\C,0,0.16938,-1.5772,1 .12181\C,0,-0.34034,-2.64037,0.18377\C,0,-1.34613,-2.44587,-0.67226\C, 0,-1.69651,-0.09082,0.21377\C,0,-2.08102,-1.14359,-0.83476\H,0,-0.1672 8,0.50743,1.57464\H,0,-0.33213,-1.75893,2.09135\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,-1.86042,2.21915,0.71679\O,0,-2.31057, 1.65069,-1.40798\O,0,-3.48861,-1.30718,-0.59636\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,-2.09483,2.62304\H,0,-4.90027 ,-2.83073,1.17706\C,0,-4.94134,-0.07333,0.85244\H,0,-4.70826,0.85006,0 .30857\H,0,-5.83137,-0.53348,0.4031\H,0,-5.16276,0.17103,1.8995\C,0,-1 .99875,3.61061,0.39154\H,0,2.20409,-2.42849,-0.54106\Pd,0,0.96435,0.65 075,-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,-2.06022,0.67102\C,0,2.16471,- 1.17944,2.62389\C,0,4.44008,-1.59172,1.8957\C,0,3.54015,-1.15017,2.872 51\H,0,1.46658,-0.8335,3.38882\H,0,5.51429,-1.57215,2.08857\H,0,3.9103 5,-0.7854,3.8327\H,0,-3.01387,3.82157,0.03129\H,0,-1.80352,4.15539,1.3 2015\H,0,-1.26822,3.89211,-0.37778\H,0,2.29485,-0.2493,-5.0823\O,0,2.0 5571,0.88697,-2.79438\H,0,1.68972,-1.81025,-4.42234\C,0,1.39358,-0.129 62,-3.13251\C,0,1.49896,-0.73108,-4.50451\O,0,0.59211,-0.67475,-2.2913 8\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,0,1.43864,2.08727,0.568 26\H,0,2.42019,3.56117,3.16797\H,0,2.70953,4.68701,1.80034\\Version=ES 64L-G16RevB.01\State=1-A\HF=-1449.0235\RMSD=5.741e-09\Dipole=1.1164103 ,2.4690311,3.2715045\Quadrupole=-9.1810638,13.9954425,-4.8143787,5.653 1802,3.0957442,20.7455649\PG=C01 [X(C21H25N1O6Pd1)]\\@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 8 hours 22 minutes 30.8 seconds. Elapsed time: 0 days 0 hours 50 minutes 16.6 seconds. File lengths (MBytes): RWF= 805 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 13 15:50:26 2019.