Entering Gaussian System, Link 0=/home/gilberto/opt/g16/g16 Input=/home/gilberto/projects/G09/1_alkylation/ts-9/sp_1SS_ts9_1c2.gjf Output=/home/gilberto/projects/G09/1_alkylation/ts-9/sp_1SS_ts9_1c2.log Initial command: /home/gilberto/opt/g16/l1.exe "/home/gilberto/opt/scratch/Gau-87919.inp" -scrdir="/home/gilberto/opt/scratch/" Entering Link 1 = /home/gilberto/opt/g16/l1.exe PID= 87920. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 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 A.03, 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-G16RevA.03 25-Dec-2016 22-Sep-2024 ****************************************** %nprocshared=44 Will use up to 44 processors via shared memory. %mem=44GB %oldchk=1.chk Copying data from "1.chk" to current chk file "/home/gilberto/opt/scratch/Gau-87920.chk" IOpt= 2 FromEx=T IUOpen= 4 IOptOp= 5 NList= 0 IFRang= 0 IUIn= 4 IUOut= 2. ----------------------------------------------------------------- # mn15/def2tzvpp scrf=(solvent=2-propanol,smd) scf=xqc guess=read ----------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,25=1,30=1,70=32201,72=73,74=-73,116=-2/1,2,3; 4/5=1/1; 5/5=2,8=3,13=1,38=6,53=73/2,8; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ----------------------------------------- SMD(2-propanol)-MN15/Def2-TZVPP//MN15/BS1 ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Pd -0.67723 -1.19665 0.47866 C -2.58547 0.86764 0.90912 O -1.55996 1.61299 1.06263 C 2.57962 -1.34795 4.08236 C 3.0964 -1.64775 2.82252 C 1.47666 -0.19417 1.77376 C 0.97226 0.08986 3.05305 C 1.50026 -0.46936 4.21898 H 3.02109 -1.80832 4.97024 H 0.10893 0.76241 3.12391 C 2.17291 -2.09566 -0.6026 O 0.97791 -2.22921 -0.36886 O 2.70006 -2.59569 -1.69911 C 0.79091 0.46426 0.60586 H 1.14832 0.12101 -0.3678 H -0.59054 0.85458 0.82472 C 2.57112 -1.08245 1.654 C 3.18878 -1.38226 0.28571 H 3.93696 -2.34015 2.76448 C 4.42107 -2.30577 0.3677 H 5.18575 -1.85095 1.01158 H 4.84472 -2.43934 -0.63464 H 4.16066 -3.294 0.77436 C 3.64245 -0.06232 -0.36994 C 3.21443 0.39148 -1.624 C 4.50436 0.76185 0.36428 C 3.61102 1.63773 -2.10844 H 2.52508 -0.20984 -2.2225 C 4.91796 1.9981 -0.13233 H 4.83003 0.44255 1.35864 C 4.47038 2.46615 -1.37478 H 3.22721 1.98047 -3.07354 H 5.58634 2.62223 0.46727 C 0.89715 -0.1687 5.56395 H 0.54107 0.86985 5.6219 H 1.62059 -0.33341 6.37479 H 0.03096 -0.8215 5.75671 C 4.8964 3.80556 -1.91286 H 5.61459 3.69088 -2.73998 H 5.3783 4.41554 -1.13644 H 4.03688 4.36815 -2.30787 C 1.05446 1.97747 0.58786 H 0.7213 2.47819 1.51094 H 2.14907 2.14164 0.52644 C 0.27658 4.18111 -0.46709 H 1.1802 4.59796 0.01045 H -0.52942 4.30951 0.28037 C 0.46335 2.68737 -0.6052 O 0.16305 2.09986 -1.62723 C -0.0559 4.86711 -1.77937 H -0.20357 5.94717 -1.64269 H -0.96883 4.44036 -2.21827 H 0.75049 4.71606 -2.51206 O -3.81241 1.36854 0.91335 C -4.09122 2.76538 0.61559 C -3.56655 3.67003 1.72442 C -3.504 3.11303 -0.7488 C -5.61192 2.80733 0.56864 H -2.46999 3.68307 1.74464 H -3.93395 3.32027 2.70045 H -3.93726 4.69321 1.56298 H -3.74798 4.15524 -1.00297 H -3.93386 2.46097 -1.52548 H -2.41073 2.9977 -0.75869 H -6.03174 2.51624 1.54201 H -5.98731 2.11163 -0.19592 H -5.95458 3.82277 0.32379 N -2.45195 -0.42382 0.7486 C -3.52912 -1.31546 0.35181 C -3.02171 -2.75814 0.48654 H -4.41336 -1.17715 0.99212 C -3.9322 -1.10774 -1.1306 O -1.72231 -2.87361 0.55856 O -3.80093 -3.68751 0.42453 H -4.3086 -0.07886 -1.2512 H -4.75602 -1.80772 -1.33721 C -2.75703 -1.37199 -2.03662 C -1.85358 -0.35381 -2.36414 C -2.43365 -2.68868 -2.4008 C -0.63401 -0.64061 -2.982 H -2.0644 0.68343 -2.08449 C -1.22271 -2.98973 -3.01608 H -3.12021 -3.49676 -2.13474 C -0.31532 -1.96429 -3.27523 H 0.07639 0.16962 -3.16963 H -0.95217 -4.01763 -3.26348 O 0.92899 -2.31387 -3.76573 H 1.34478 -1.5439 -4.18229 H 1.99128 -2.82 -2.35611 Stoichiometry C36H43NO8Pd Framework group C1[X(C36H43NO8Pd)] Deg. of freedom 261 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 46 0 -0.677233 -1.196652 0.478655 2 6 0 -2.585468 0.867639 0.909122 3 8 0 -1.559957 1.612987 1.062629 4 6 0 2.579619 -1.347954 4.082357 5 6 0 3.096397 -1.647753 2.822522 6 6 0 1.476655 -0.194174 1.773761 7 6 0 0.972258 0.089856 3.053053 8 6 0 1.500261 -0.469355 4.218976 9 1 0 3.021093 -1.808319 4.970237 10 1 0 0.108931 0.762414 3.123911 11 6 0 2.172905 -2.095656 -0.602604 12 8 0 0.977909 -2.229210 -0.368864 13 8 0 2.700056 -2.595690 -1.699108 14 6 0 0.790913 0.464260 0.605857 15 1 0 1.148319 0.121013 -0.367801 16 1 0 -0.590544 0.854583 0.824716 17 6 0 2.571116 -1.082453 1.654004 18 6 0 3.188783 -1.382264 0.285709 19 1 0 3.936956 -2.340151 2.764476 20 6 0 4.421073 -2.305773 0.367703 21 1 0 5.185746 -1.850952 1.011584 22 1 0 4.844717 -2.439337 -0.634636 23 1 0 4.160662 -3.293999 0.774359 24 6 0 3.642445 -0.062318 -0.369937 25 6 0 3.214429 0.391475 -1.623998 26 6 0 4.504360 0.761851 0.364284 27 6 0 3.611017 1.637731 -2.108441 28 1 0 2.525077 -0.209843 -2.222502 29 6 0 4.917957 1.998104 -0.132326 30 1 0 4.830033 0.442549 1.358641 31 6 0 4.470379 2.466149 -1.374778 32 1 0 3.227206 1.980466 -3.073544 33 1 0 5.586341 2.622225 0.467267 34 6 0 0.897150 -0.168699 5.563952 35 1 0 0.541073 0.869848 5.621895 36 1 0 1.620590 -0.333407 6.374793 37 1 0 0.030959 -0.821500 5.756711 38 6 0 4.896402 3.805557 -1.912864 39 1 0 5.614592 3.690877 -2.739983 40 1 0 5.378298 4.415544 -1.136438 41 1 0 4.036883 4.368149 -2.307871 42 6 0 1.054456 1.977472 0.587864 43 1 0 0.721301 2.478185 1.510943 44 1 0 2.149073 2.141644 0.526437 45 6 0 0.276575 4.181105 -0.467090 46 1 0 1.180199 4.597958 0.010445 47 1 0 -0.529417 4.309508 0.280372 48 6 0 0.463345 2.687369 -0.605196 49 8 0 0.163054 2.099863 -1.627230 50 6 0 -0.055899 4.867107 -1.779368 51 1 0 -0.203573 5.947165 -1.642687 52 1 0 -0.968831 4.440365 -2.218273 53 1 0 0.750490 4.716058 -2.512057 54 8 0 -3.812406 1.368542 0.913351 55 6 0 -4.091219 2.765381 0.615591 56 6 0 -3.566553 3.670032 1.724422 57 6 0 -3.503996 3.113032 -0.748797 58 6 0 -5.611920 2.807334 0.568644 59 1 0 -2.469992 3.683073 1.744644 60 1 0 -3.933950 3.320268 2.700445 61 1 0 -3.937255 4.693212 1.562980 62 1 0 -3.747983 4.155239 -1.002967 63 1 0 -3.933855 2.460974 -1.525475 64 1 0 -2.410733 2.997700 -0.758686 65 1 0 -6.031743 2.516236 1.542011 66 1 0 -5.987311 2.111631 -0.195922 67 1 0 -5.954579 3.822768 0.323794 68 7 0 -2.451948 -0.423823 0.748597 69 6 0 -3.529123 -1.315463 0.351814 70 6 0 -3.021711 -2.758144 0.486538 71 1 0 -4.413363 -1.177148 0.992119 72 6 0 -3.932202 -1.107738 -1.130603 73 8 0 -1.722305 -2.873612 0.558561 74 8 0 -3.800933 -3.687509 0.424531 75 1 0 -4.308603 -0.078856 -1.251196 76 1 0 -4.756022 -1.807721 -1.337205 77 6 0 -2.757028 -1.371994 -2.036622 78 6 0 -1.853575 -0.353812 -2.364141 79 6 0 -2.433654 -2.688678 -2.400797 80 6 0 -0.634012 -0.640610 -2.981998 81 1 0 -2.064399 0.683434 -2.084493 82 6 0 -1.222711 -2.989730 -3.016077 83 1 0 -3.120207 -3.496760 -2.134744 84 6 0 -0.315318 -1.964286 -3.275232 85 1 0 0.076390 0.169623 -3.169635 86 1 0 -0.952173 -4.017632 -3.263479 87 8 0 0.928991 -2.313874 -3.765730 88 1 0 1.344781 -1.543899 -4.182292 89 1 0 1.991279 -2.819995 -2.356113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0858781 0.0646093 0.0587741 Standard basis: def2TZVPP (5D, 7F) There are 2336 symmetry adapted cartesian basis functions of A symmetry. There are 2053 symmetry adapted basis functions of A symmetry. 2053 basis functions, 3125 primitive gaussians, 2336 cartesian basis functions 174 alpha electrons 174 beta electrons nuclear repulsion energy 6993.6947827774 Hartrees. NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T 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= 89. 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 : 2-Propanol, Eps= 19.264000 Eps(inf)= 1.897782 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 6993.6931328204 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 296065 NPrTT= 804410 LenC2= 226498 LenP2D= 421800. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 30 by ecpmxn. NBasis= 2053 RedAO= T EigKep= 3.18D-06 NBF= 2053 NBsUse= 2053 1.00D-06 EigRej= -1.00D+00 NBFU= 2053 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/home/gilberto/opt/scratch/Gau-87920.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 32 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. 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. 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= 103089132. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2753. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3027 1015. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1535. Iteration 1 A^-1*A deviation from orthogonality is 7.12D-15 for 4850 4759. Error on total polarization charges = 0.08728 SCF Done: E(RMN15) = -2180.47908703 A.U. after 16 cycles NFock= 16 Conv=0.15D-08 -V/T= 2.0469 SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.04 (included in total energy above) QCSCF skips out because SCF is already converged. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -18.87350 -18.86568 -18.85467 -18.85166 -18.82843 Alpha occ. eigenvalues -- -18.81720 -18.81298 -18.78850 -14.12276 -10.21294 Alpha occ. eigenvalues -- -10.21115 -10.16145 -10.13701 -10.11951 -10.11075 Alpha occ. eigenvalues -- -10.09329 -10.09079 -10.06795 -10.06332 -10.06049 Alpha occ. eigenvalues -- -10.05948 -10.05612 -10.05401 -10.05372 -10.05190 Alpha occ. eigenvalues -- -10.05111 -10.05095 -10.05014 -10.04950 -10.04824 Alpha occ. eigenvalues -- -10.04798 -10.04795 -10.04752 -10.04593 -10.04525 Alpha occ. eigenvalues -- -10.04458 -10.04244 -10.04213 -10.04139 -10.03546 Alpha occ. eigenvalues -- -10.03313 -10.03302 -10.03196 -10.03082 -10.03001 Alpha occ. eigenvalues -- -3.43166 -2.17110 -2.16914 -2.13253 -1.17935 Alpha occ. eigenvalues -- -1.16786 -1.10979 -1.10639 -1.09000 -1.08438 Alpha occ. eigenvalues -- -1.07854 -1.02099 -0.97022 -0.92716 -0.90523 Alpha occ. eigenvalues -- -0.90244 -0.87023 -0.85834 -0.84819 -0.82771 Alpha occ. eigenvalues -- -0.82111 -0.81273 -0.79410 -0.79082 -0.78973 Alpha occ. eigenvalues -- -0.77999 -0.77145 -0.73673 -0.73462 -0.73031 Alpha occ. eigenvalues -- -0.72288 -0.71747 -0.71187 -0.70557 -0.67703 Alpha occ. eigenvalues -- -0.66427 -0.66270 -0.66075 -0.65084 -0.63550 Alpha occ. eigenvalues -- -0.62958 -0.62118 -0.60932 -0.60243 -0.59855 Alpha occ. eigenvalues -- -0.59205 -0.58795 -0.57686 -0.57277 -0.56608 Alpha occ. eigenvalues -- -0.55561 -0.55085 -0.54713 -0.54119 -0.53010 Alpha occ. eigenvalues -- -0.52736 -0.52416 -0.51992 -0.51531 -0.50981 Alpha occ. eigenvalues -- -0.50766 -0.50167 -0.49771 -0.49398 -0.49245 Alpha occ. eigenvalues -- -0.49074 -0.48508 -0.48277 -0.48013 -0.47847 Alpha occ. eigenvalues -- -0.47410 -0.46957 -0.46778 -0.46051 -0.45933 Alpha occ. eigenvalues -- -0.45826 -0.45716 -0.45513 -0.45265 -0.44877 Alpha occ. eigenvalues -- -0.44563 -0.44267 -0.44202 -0.43650 -0.43498 Alpha occ. eigenvalues -- -0.42839 -0.42716 -0.42466 -0.41931 -0.41681 Alpha occ. eigenvalues -- -0.41329 -0.41232 -0.41023 -0.40912 -0.40697 Alpha occ. eigenvalues -- -0.40621 -0.40110 -0.39853 -0.39786 -0.39546 Alpha occ. eigenvalues -- -0.39372 -0.39024 -0.38587 -0.38287 -0.37992 Alpha occ. eigenvalues -- -0.37846 -0.37715 -0.37481 -0.37164 -0.36853 Alpha occ. eigenvalues -- -0.36710 -0.36382 -0.36107 -0.35842 -0.35365 Alpha occ. eigenvalues -- -0.34391 -0.33777 -0.32321 -0.31509 -0.30781 Alpha occ. eigenvalues -- -0.29878 -0.29703 -0.29222 -0.28665 -0.28069 Alpha occ. eigenvalues -- -0.27916 -0.26641 -0.26288 -0.24984 Alpha virt. eigenvalues -- -0.05148 -0.00727 0.00011 0.00333 0.00472 Alpha virt. eigenvalues -- 0.00770 0.01136 0.01776 0.02116 0.04114 Alpha virt. eigenvalues -- 0.05027 0.05456 0.06358 0.06844 0.07386 Alpha virt. eigenvalues -- 0.08784 0.09061 0.09692 0.09892 0.10284 Alpha virt. eigenvalues -- 0.10833 0.10909 0.11505 0.11684 0.12012 Alpha virt. eigenvalues -- 0.12199 0.12508 0.12576 0.12965 0.13100 Alpha virt. eigenvalues -- 0.13378 0.13774 0.13872 0.14129 0.14346 Alpha virt. eigenvalues -- 0.14590 0.14836 0.15020 0.15363 0.15612 Alpha virt. eigenvalues -- 0.15913 0.16204 0.16462 0.16711 0.16859 Alpha virt. eigenvalues -- 0.17030 0.17192 0.17657 0.17748 0.17822 Alpha virt. eigenvalues -- 0.18125 0.18473 0.18586 0.18790 0.18864 Alpha virt. eigenvalues -- 0.19042 0.19261 0.19291 0.19438 0.19596 Alpha virt. eigenvalues -- 0.19885 0.20055 0.20330 0.20490 0.20576 Alpha virt. eigenvalues -- 0.20775 0.20876 0.21094 0.21452 0.21525 Alpha virt. eigenvalues -- 0.22049 0.22285 0.22545 0.22711 0.22802 Alpha virt. eigenvalues -- 0.23097 0.23443 0.23760 0.23827 0.24124 Alpha virt. eigenvalues -- 0.24414 0.24658 0.24931 0.25148 0.25623 Alpha virt. eigenvalues -- 0.25730 0.25779 0.26227 0.26496 0.26796 Alpha virt. eigenvalues -- 0.27173 0.27201 0.27448 0.27701 0.27864 Alpha virt. eigenvalues -- 0.28073 0.28252 0.28709 0.29094 0.29243 Alpha virt. eigenvalues -- 0.29349 0.29556 0.29875 0.30099 0.30294 Alpha virt. eigenvalues -- 0.30554 0.30800 0.31043 0.31314 0.31525 Alpha virt. eigenvalues -- 0.31733 0.32022 0.32147 0.32513 0.32556 Alpha virt. eigenvalues -- 0.33126 0.33278 0.33594 0.33680 0.33765 Alpha virt. eigenvalues -- 0.34093 0.34374 0.34670 0.34774 0.35091 Alpha virt. eigenvalues -- 0.35345 0.35657 0.35837 0.36148 0.36204 Alpha virt. eigenvalues -- 0.36393 0.36921 0.37012 0.37454 0.37500 Alpha virt. eigenvalues -- 0.37729 0.37946 0.38212 0.38458 0.38481 Alpha virt. eigenvalues -- 0.38562 0.39368 0.39381 0.39894 0.40031 Alpha virt. eigenvalues -- 0.40334 0.40599 0.40735 0.41097 0.41477 Alpha virt. eigenvalues -- 0.41889 0.42194 0.42301 0.42390 0.42591 Alpha virt. eigenvalues -- 0.42894 0.43258 0.43420 0.43520 0.43740 Alpha virt. eigenvalues -- 0.43945 0.44216 0.44404 0.44710 0.44821 Alpha virt. eigenvalues -- 0.45047 0.45056 0.45474 0.45525 0.45983 Alpha virt. eigenvalues -- 0.46200 0.46414 0.46692 0.46831 0.46958 Alpha virt. eigenvalues -- 0.47169 0.47434 0.47543 0.47760 0.47839 Alpha virt. eigenvalues -- 0.48047 0.48206 0.48437 0.48564 0.48690 Alpha virt. eigenvalues -- 0.48988 0.49054 0.49170 0.49500 0.49743 Alpha virt. eigenvalues -- 0.49990 0.50027 0.50101 0.50182 0.50516 Alpha virt. eigenvalues -- 0.50677 0.50828 0.51036 0.51088 0.51297 Alpha virt. eigenvalues -- 0.51422 0.51591 0.51785 0.51947 0.52356 Alpha virt. eigenvalues -- 0.52665 0.52778 0.52787 0.53020 0.53217 Alpha virt. eigenvalues -- 0.53428 0.53496 0.53645 0.53807 0.54161 Alpha virt. eigenvalues -- 0.54273 0.54571 0.54791 0.55048 0.55291 Alpha virt. eigenvalues -- 0.55615 0.55708 0.56040 0.56211 0.56542 Alpha virt. eigenvalues -- 0.56732 0.56984 0.57216 0.57389 0.57761 Alpha virt. eigenvalues -- 0.57859 0.58120 0.58341 0.58497 0.58761 Alpha virt. eigenvalues -- 0.58780 0.59224 0.59588 0.59718 0.59922 Alpha virt. eigenvalues -- 0.60256 0.60367 0.60549 0.60734 0.61022 Alpha virt. eigenvalues -- 0.61399 0.62024 0.62149 0.62276 0.62603 Alpha virt. eigenvalues -- 0.62772 0.63074 0.63349 0.63556 0.63848 Alpha virt. eigenvalues -- 0.64189 0.64265 0.64681 0.64936 0.65010 Alpha virt. eigenvalues -- 0.65284 0.65796 0.65915 0.66113 0.66630 Alpha virt. eigenvalues -- 0.67071 0.67262 0.67502 0.67588 0.68142 Alpha virt. eigenvalues -- 0.68378 0.68533 0.68836 0.69141 0.69675 Alpha virt. eigenvalues -- 0.69882 0.70113 0.70352 0.70553 0.70744 Alpha virt. eigenvalues -- 0.71003 0.71407 0.71788 0.71883 0.72518 Alpha virt. eigenvalues -- 0.72931 0.73243 0.73707 0.73909 0.74201 Alpha virt. eigenvalues -- 0.74589 0.74935 0.75083 0.75286 0.75661 Alpha virt. eigenvalues -- 0.75785 0.75989 0.76269 0.76570 0.76725 Alpha virt. eigenvalues -- 0.76967 0.77223 0.77589 0.78130 0.78414 Alpha virt. eigenvalues -- 0.78698 0.79095 0.79244 0.79422 0.79549 Alpha virt. eigenvalues -- 0.80033 0.80323 0.80824 0.81063 0.81155 Alpha virt. eigenvalues -- 0.81605 0.81738 0.82096 0.82384 0.82532 Alpha virt. eigenvalues -- 0.82751 0.83055 0.83788 0.83809 0.83951 Alpha virt. eigenvalues -- 0.84572 0.84605 0.84830 0.85061 0.85261 Alpha virt. eigenvalues -- 0.85608 0.85951 0.86148 0.86363 0.86626 Alpha virt. eigenvalues -- 0.87057 0.87514 0.87705 0.88109 0.88376 Alpha virt. eigenvalues -- 0.88607 0.88990 0.89267 0.89619 0.90046 Alpha virt. eigenvalues -- 0.90522 0.90789 0.91195 0.91448 0.91594 Alpha virt. eigenvalues -- 0.91740 0.92161 0.92320 0.92650 0.92753 Alpha virt. eigenvalues -- 0.93156 0.93479 0.93955 0.94067 0.94723 Alpha virt. eigenvalues -- 0.95005 0.95152 0.95398 0.95640 0.95817 Alpha virt. eigenvalues -- 0.95994 0.96270 0.96597 0.96861 0.97336 Alpha virt. eigenvalues -- 0.97425 0.97866 0.98090 0.98456 0.98645 Alpha virt. eigenvalues -- 0.98856 0.99112 0.99512 0.99688 1.00120 Alpha virt. eigenvalues -- 1.00163 1.00730 1.00823 1.00954 1.01219 Alpha virt. eigenvalues -- 1.01284 1.01667 1.01993 1.02123 1.02309 Alpha virt. eigenvalues -- 1.02557 1.02715 1.02803 1.03131 1.03436 Alpha virt. eigenvalues -- 1.03923 1.04121 1.04503 1.04834 1.04871 Alpha virt. eigenvalues -- 1.05230 1.05488 1.05799 1.05966 1.06154 Alpha virt. eigenvalues -- 1.06701 1.06812 1.07213 1.07669 1.07878 Alpha virt. eigenvalues -- 1.07934 1.08137 1.08472 1.08886 1.09104 Alpha virt. eigenvalues -- 1.09481 1.09890 1.10170 1.10565 1.10722 Alpha virt. eigenvalues -- 1.10979 1.11238 1.11424 1.11699 1.11789 Alpha virt. eigenvalues -- 1.12124 1.12433 1.12828 1.13013 1.13136 Alpha virt. eigenvalues -- 1.13682 1.14153 1.14476 1.14758 1.14829 Alpha virt. eigenvalues -- 1.15071 1.15187 1.15539 1.15798 1.15996 Alpha virt. eigenvalues -- 1.16265 1.16526 1.17009 1.17031 1.17749 Alpha virt. eigenvalues -- 1.17826 1.18150 1.18253 1.18353 1.19083 Alpha virt. eigenvalues -- 1.19258 1.19631 1.19745 1.19961 1.20391 Alpha virt. eigenvalues -- 1.20747 1.20806 1.21030 1.21365 1.21721 Alpha virt. eigenvalues -- 1.21926 1.22372 1.22475 1.22761 1.23046 Alpha virt. eigenvalues -- 1.23157 1.23343 1.23838 1.24253 1.24387 Alpha virt. eigenvalues -- 1.24547 1.24907 1.25108 1.25285 1.25346 Alpha virt. eigenvalues -- 1.25742 1.26037 1.26372 1.26566 1.26893 Alpha virt. eigenvalues -- 1.27122 1.27453 1.27578 1.27880 1.28302 Alpha virt. eigenvalues -- 1.28822 1.28922 1.28961 1.29234 1.29810 Alpha virt. eigenvalues -- 1.30313 1.30420 1.30768 1.30905 1.31207 Alpha virt. eigenvalues -- 1.31553 1.31870 1.32007 1.32511 1.32702 Alpha virt. eigenvalues -- 1.32782 1.33084 1.33706 1.33844 1.34131 Alpha virt. eigenvalues -- 1.34393 1.34454 1.35193 1.35416 1.35745 Alpha virt. eigenvalues -- 1.35985 1.36082 1.36337 1.36627 1.36766 Alpha virt. eigenvalues -- 1.37431 1.37543 1.37989 1.38048 1.38242 Alpha virt. eigenvalues -- 1.38524 1.38800 1.39022 1.39217 1.39579 Alpha virt. eigenvalues -- 1.39809 1.40320 1.40436 1.40611 1.40907 Alpha virt. eigenvalues -- 1.41177 1.41418 1.41765 1.41840 1.41904 Alpha virt. eigenvalues -- 1.42373 1.42585 1.42974 1.43514 1.43696 Alpha virt. eigenvalues -- 1.43906 1.44063 1.44551 1.44774 1.45075 Alpha virt. eigenvalues -- 1.45317 1.45692 1.46007 1.46067 1.46351 Alpha virt. eigenvalues -- 1.46631 1.46803 1.47488 1.47867 1.48105 Alpha virt. eigenvalues -- 1.48173 1.48309 1.48584 1.48630 1.48903 Alpha virt. eigenvalues -- 1.49003 1.49625 1.49811 1.50362 1.50451 Alpha virt. eigenvalues -- 1.50700 1.51114 1.51253 1.51687 1.51832 Alpha virt. eigenvalues -- 1.52059 1.52487 1.52633 1.53020 1.53399 Alpha virt. eigenvalues -- 1.53535 1.53839 1.54170 1.54218 1.54538 Alpha virt. eigenvalues -- 1.54781 1.54943 1.55089 1.55485 1.55586 Alpha virt. eigenvalues -- 1.55900 1.56006 1.56123 1.56544 1.56676 Alpha virt. eigenvalues -- 1.56972 1.57132 1.57458 1.57618 1.57993 Alpha virt. eigenvalues -- 1.58271 1.58558 1.58936 1.59160 1.59539 Alpha virt. eigenvalues -- 1.59677 1.59846 1.60247 1.60334 1.60646 Alpha virt. eigenvalues -- 1.60744 1.61230 1.61399 1.61694 1.61864 Alpha virt. eigenvalues -- 1.62170 1.62386 1.62647 1.63097 1.63420 Alpha virt. eigenvalues -- 1.63469 1.63790 1.63864 1.64086 1.64465 Alpha virt. eigenvalues -- 1.64681 1.65133 1.65243 1.65880 1.66300 Alpha virt. eigenvalues -- 1.66735 1.66988 1.67270 1.67510 1.67772 Alpha virt. eigenvalues -- 1.68159 1.68236 1.68346 1.68851 1.69194 Alpha virt. eigenvalues -- 1.69224 1.69612 1.70349 1.70747 1.71084 Alpha virt. eigenvalues -- 1.71354 1.71448 1.72022 1.72638 1.72859 Alpha virt. eigenvalues -- 1.73463 1.73787 1.74148 1.74307 1.74685 Alpha virt. eigenvalues -- 1.74943 1.75334 1.76010 1.76187 1.76955 Alpha virt. eigenvalues -- 1.77228 1.77543 1.77607 1.78022 1.78173 Alpha virt. eigenvalues -- 1.78771 1.79135 1.79844 1.80052 1.80315 Alpha virt. eigenvalues -- 1.80488 1.80991 1.81508 1.81897 1.82307 Alpha virt. eigenvalues -- 1.82671 1.82901 1.83369 1.83932 1.84012 Alpha virt. eigenvalues -- 1.84699 1.85113 1.85910 1.86263 1.86666 Alpha virt. eigenvalues -- 1.86930 1.87944 1.88466 1.88504 1.89185 Alpha virt. eigenvalues -- 1.89332 1.90269 1.90681 1.90971 1.91286 Alpha virt. eigenvalues -- 1.91572 1.91817 1.92336 1.92829 1.93120 Alpha virt. eigenvalues -- 1.93488 1.93729 1.93961 1.94882 1.95066 Alpha virt. eigenvalues -- 1.95570 1.96401 1.96733 1.97100 1.97119 Alpha virt. eigenvalues -- 1.97466 1.98415 1.98968 1.99201 1.99682 Alpha virt. eigenvalues -- 2.00188 2.00568 2.01393 2.01656 2.02212 Alpha virt. eigenvalues -- 2.02350 2.02994 2.03145 2.03262 2.03560 Alpha virt. eigenvalues -- 2.03892 2.04656 2.04723 2.04904 2.05543 Alpha virt. eigenvalues -- 2.05796 2.06287 2.06579 2.06991 2.07477 Alpha virt. eigenvalues -- 2.07941 2.08394 2.08488 2.08591 2.08963 Alpha virt. eigenvalues -- 2.09447 2.09712 2.10265 2.10511 2.10763 Alpha virt. eigenvalues -- 2.11145 2.11358 2.11871 2.12122 2.12292 Alpha virt. eigenvalues -- 2.12868 2.13444 2.13949 2.14055 2.14362 Alpha virt. eigenvalues -- 2.14822 2.15004 2.15640 2.16187 2.16845 Alpha virt. eigenvalues -- 2.16915 2.17249 2.17695 2.18398 2.18769 Alpha virt. eigenvalues -- 2.18986 2.19331 2.19901 2.20215 2.20771 Alpha virt. eigenvalues -- 2.21472 2.21576 2.21684 2.21893 2.22622 Alpha virt. eigenvalues -- 2.22900 2.23052 2.23381 2.23759 2.23900 Alpha virt. eigenvalues -- 2.24776 2.24839 2.25296 2.26550 2.26989 Alpha virt. eigenvalues -- 2.27351 2.27479 2.27769 2.28093 2.29006 Alpha virt. eigenvalues -- 2.29405 2.29589 2.29946 2.30186 2.30610 Alpha virt. eigenvalues -- 2.30826 2.31304 2.31568 2.31922 2.32989 Alpha virt. eigenvalues -- 2.33859 2.34594 2.35112 2.35706 2.36035 Alpha virt. eigenvalues -- 2.36133 2.36441 2.37081 2.37404 2.38305 Alpha virt. eigenvalues -- 2.39370 2.39521 2.40408 2.40932 2.41127 Alpha virt. eigenvalues -- 2.41893 2.42092 2.42784 2.43604 2.44278 Alpha virt. eigenvalues -- 2.44645 2.45275 2.45597 2.45778 2.45868 Alpha virt. eigenvalues -- 2.46146 2.46922 2.47308 2.47859 2.47916 Alpha virt. eigenvalues -- 2.48370 2.48644 2.49141 2.49291 2.49767 Alpha virt. eigenvalues -- 2.50212 2.50959 2.51189 2.51474 2.51861 Alpha virt. eigenvalues -- 2.52282 2.52731 2.52856 2.53139 2.53770 Alpha virt. eigenvalues -- 2.54060 2.54536 2.54804 2.55859 2.55931 Alpha virt. eigenvalues -- 2.56397 2.56749 2.56873 2.57516 2.58008 Alpha virt. eigenvalues -- 2.58782 2.58969 2.59102 2.59463 2.60387 Alpha virt. eigenvalues -- 2.60412 2.60830 2.61662 2.61698 2.62150 Alpha virt. eigenvalues -- 2.62438 2.62545 2.62911 2.63476 2.63535 Alpha virt. eigenvalues -- 2.64351 2.65076 2.65338 2.65461 2.66388 Alpha virt. eigenvalues -- 2.66479 2.66876 2.67220 2.67868 2.68325 Alpha virt. eigenvalues -- 2.68861 2.69174 2.69405 2.69737 2.69931 Alpha virt. eigenvalues -- 2.70302 2.71019 2.71218 2.71256 2.71943 Alpha virt. eigenvalues -- 2.72088 2.72448 2.72904 2.73091 2.73304 Alpha virt. eigenvalues -- 2.73554 2.73874 2.74012 2.74239 2.74552 Alpha virt. eigenvalues -- 2.74829 2.75229 2.75469 2.75681 2.76276 Alpha virt. eigenvalues -- 2.76449 2.76672 2.76788 2.77120 2.77554 Alpha virt. eigenvalues -- 2.77638 2.78005 2.78068 2.78387 2.78746 Alpha virt. eigenvalues -- 2.79230 2.79592 2.79922 2.80091 2.80397 Alpha virt. eigenvalues -- 2.80615 2.81240 2.81575 2.81744 2.81898 Alpha virt. eigenvalues -- 2.82013 2.82195 2.82511 2.82716 2.83046 Alpha virt. eigenvalues -- 2.83414 2.83852 2.84129 2.84408 2.84734 Alpha virt. eigenvalues -- 2.84865 2.85467 2.85589 2.85695 2.85979 Alpha virt. eigenvalues -- 2.86351 2.86509 2.86845 2.87532 2.87613 Alpha virt. eigenvalues -- 2.87766 2.87944 2.88514 2.88748 2.88894 Alpha virt. eigenvalues -- 2.88973 2.89538 2.89817 2.90014 2.90566 Alpha virt. eigenvalues -- 2.90815 2.91151 2.91496 2.91854 2.92156 Alpha virt. eigenvalues -- 2.92296 2.92568 2.92812 2.92995 2.93295 Alpha virt. eigenvalues -- 2.93425 2.93630 2.93910 2.94450 2.94652 Alpha virt. eigenvalues -- 2.94827 2.95027 2.95423 2.95692 2.95956 Alpha virt. eigenvalues -- 2.96626 2.96685 2.96969 2.97088 2.97240 Alpha virt. eigenvalues -- 2.97639 2.97992 2.98232 2.98556 2.98874 Alpha virt. eigenvalues -- 2.99101 2.99355 2.99869 3.00201 3.00292 Alpha virt. eigenvalues -- 3.00557 3.00823 3.01457 3.01630 3.01808 Alpha virt. eigenvalues -- 3.02058 3.02104 3.02561 3.02779 3.03127 Alpha virt. eigenvalues -- 3.03165 3.03496 3.03868 3.04087 3.04439 Alpha virt. eigenvalues -- 3.04576 3.04935 3.04975 3.05381 3.05551 Alpha virt. eigenvalues -- 3.05817 3.05949 3.06018 3.06412 3.06520 Alpha virt. eigenvalues -- 3.06656 3.07155 3.07364 3.07679 3.07865 Alpha virt. eigenvalues -- 3.08346 3.08381 3.08700 3.08985 3.09209 Alpha virt. eigenvalues -- 3.09375 3.09774 3.10018 3.10406 3.10592 Alpha virt. eigenvalues -- 3.11135 3.11174 3.11733 3.11865 3.11992 Alpha virt. eigenvalues -- 3.12361 3.12885 3.13021 3.13365 3.13476 Alpha virt. eigenvalues -- 3.13623 3.14205 3.14436 3.14588 3.14891 Alpha virt. eigenvalues -- 3.15078 3.15361 3.15591 3.15997 3.16055 Alpha virt. eigenvalues -- 3.16430 3.16628 3.17255 3.17456 3.17807 Alpha virt. eigenvalues -- 3.17846 3.18035 3.18221 3.18715 3.18976 Alpha virt. eigenvalues -- 3.19083 3.19708 3.19891 3.20071 3.20241 Alpha virt. eigenvalues -- 3.20645 3.21061 3.21258 3.21368 3.21832 Alpha virt. eigenvalues -- 3.22078 3.22318 3.22613 3.22992 3.23017 Alpha virt. eigenvalues -- 3.23590 3.23602 3.24087 3.24330 3.24623 Alpha virt. eigenvalues -- 3.24721 3.24893 3.25235 3.25991 3.26030 Alpha virt. eigenvalues -- 3.26214 3.26376 3.26760 3.26922 3.27135 Alpha virt. eigenvalues -- 3.27348 3.27516 3.27861 3.27997 3.28273 Alpha virt. eigenvalues -- 3.28392 3.28637 3.28872 3.29184 3.29538 Alpha virt. eigenvalues -- 3.29567 3.30011 3.30179 3.30455 3.30786 Alpha virt. eigenvalues -- 3.30935 3.31118 3.31280 3.31700 3.32225 Alpha virt. eigenvalues -- 3.32330 3.32385 3.32698 3.33114 3.33439 Alpha virt. eigenvalues -- 3.33611 3.33863 3.34388 3.34576 3.34834 Alpha virt. eigenvalues -- 3.35205 3.35498 3.35645 3.35735 3.35850 Alpha virt. eigenvalues -- 3.36262 3.36381 3.36838 3.36999 3.37179 Alpha virt. eigenvalues -- 3.37226 3.37586 3.38020 3.38369 3.38477 Alpha virt. eigenvalues -- 3.38652 3.38966 3.39213 3.39548 3.39944 Alpha virt. eigenvalues -- 3.40197 3.40406 3.40620 3.41192 3.41474 Alpha virt. eigenvalues -- 3.41749 3.41941 3.42183 3.42436 3.42741 Alpha virt. eigenvalues -- 3.42928 3.43081 3.43449 3.43593 3.43790 Alpha virt. eigenvalues -- 3.44189 3.44322 3.44737 3.44971 3.45251 Alpha virt. eigenvalues -- 3.45375 3.45565 3.46217 3.46262 3.46424 Alpha virt. eigenvalues -- 3.46716 3.46849 3.47118 3.47363 3.47657 Alpha virt. eigenvalues -- 3.47842 3.48176 3.48273 3.48611 3.49025 Alpha virt. eigenvalues -- 3.49173 3.49453 3.49668 3.50001 3.50379 Alpha virt. eigenvalues -- 3.50448 3.50662 3.51184 3.51271 3.51615 Alpha virt. eigenvalues -- 3.52027 3.52417 3.52775 3.52947 3.53194 Alpha virt. eigenvalues -- 3.53438 3.53778 3.54419 3.54556 3.54695 Alpha virt. eigenvalues -- 3.55026 3.55275 3.55437 3.55809 3.56137 Alpha virt. eigenvalues -- 3.56439 3.56719 3.56971 3.57120 3.57302 Alpha virt. eigenvalues -- 3.57930 3.58307 3.58748 3.58773 3.59228 Alpha virt. eigenvalues -- 3.59370 3.59908 3.60183 3.60574 3.60729 Alpha virt. eigenvalues -- 3.61217 3.61688 3.62132 3.62507 3.62727 Alpha virt. eigenvalues -- 3.63201 3.63524 3.63729 3.63840 3.63966 Alpha virt. eigenvalues -- 3.64381 3.64728 3.65185 3.65242 3.65815 Alpha virt. eigenvalues -- 3.65841 3.66297 3.66515 3.66917 3.67005 Alpha virt. eigenvalues -- 3.67409 3.67562 3.67860 3.68398 3.68695 Alpha virt. eigenvalues -- 3.68931 3.69240 3.69321 3.69685 3.69918 Alpha virt. eigenvalues -- 3.70180 3.70467 3.70782 3.71195 3.71627 Alpha virt. eigenvalues -- 3.72230 3.72472 3.72531 3.72861 3.73583 Alpha virt. eigenvalues -- 3.73801 3.73830 3.74234 3.74931 3.75388 Alpha virt. eigenvalues -- 3.75465 3.75854 3.76326 3.76657 3.77050 Alpha virt. eigenvalues -- 3.77332 3.77863 3.78277 3.78315 3.79125 Alpha virt. eigenvalues -- 3.79474 3.79798 3.80260 3.80763 3.81116 Alpha virt. eigenvalues -- 3.81199 3.82032 3.82384 3.82612 3.82974 Alpha virt. eigenvalues -- 3.83165 3.83336 3.83445 3.83619 3.84072 Alpha virt. eigenvalues -- 3.84346 3.84668 3.84974 3.85252 3.85557 Alpha virt. eigenvalues -- 3.85707 3.85730 3.86235 3.86491 3.86689 Alpha virt. eigenvalues -- 3.87213 3.87633 3.88225 3.88440 3.88655 Alpha virt. eigenvalues -- 3.89025 3.89456 3.89562 3.90087 3.90239 Alpha virt. eigenvalues -- 3.90656 3.90744 3.91105 3.91472 3.91902 Alpha virt. eigenvalues -- 3.92030 3.92580 3.92658 3.92784 3.92938 Alpha virt. eigenvalues -- 3.93102 3.93624 3.93855 3.94118 3.94605 Alpha virt. eigenvalues -- 3.94895 3.94944 3.95130 3.95442 3.95616 Alpha virt. eigenvalues -- 3.96337 3.96514 3.96827 3.97090 3.97272 Alpha virt. eigenvalues -- 3.97631 3.98035 3.98486 3.98851 3.99095 Alpha virt. eigenvalues -- 3.99419 3.99711 4.00081 4.00304 4.00503 Alpha virt. eigenvalues -- 4.00940 4.01310 4.01399 4.01863 4.02251 Alpha virt. eigenvalues -- 4.02338 4.02859 4.02988 4.03348 4.03754 Alpha virt. eigenvalues -- 4.03990 4.04422 4.04499 4.05358 4.05593 Alpha virt. eigenvalues -- 4.05761 4.06106 4.06319 4.06440 4.06725 Alpha virt. eigenvalues -- 4.07024 4.07162 4.07736 4.08093 4.08185 Alpha virt. eigenvalues -- 4.08633 4.08920 4.09094 4.09235 4.09640 Alpha virt. eigenvalues -- 4.09893 4.10047 4.10239 4.10724 4.11232 Alpha virt. eigenvalues -- 4.11607 4.11817 4.12067 4.12228 4.12452 Alpha virt. eigenvalues -- 4.12580 4.12809 4.13076 4.13294 4.13691 Alpha virt. eigenvalues -- 4.13953 4.14148 4.14375 4.14476 4.14583 Alpha virt. eigenvalues -- 4.14780 4.15184 4.15261 4.15615 4.15797 Alpha virt. eigenvalues -- 4.16686 4.16986 4.17071 4.17470 4.17851 Alpha virt. eigenvalues -- 4.17876 4.17971 4.18335 4.18637 4.18822 Alpha virt. eigenvalues -- 4.19135 4.19179 4.20054 4.20311 4.20422 Alpha virt. eigenvalues -- 4.20710 4.21164 4.21380 4.21612 4.21778 Alpha virt. eigenvalues -- 4.22074 4.22642 4.22701 4.23145 4.23360 Alpha virt. eigenvalues -- 4.23818 4.24456 4.24867 4.25074 4.25295 Alpha virt. eigenvalues -- 4.25918 4.26064 4.26408 4.26870 4.27042 Alpha virt. eigenvalues -- 4.27429 4.28111 4.28458 4.28926 4.29210 Alpha virt. eigenvalues -- 4.29544 4.30022 4.30757 4.31113 4.31635 Alpha virt. eigenvalues -- 4.32042 4.32233 4.32465 4.32790 4.33407 Alpha virt. eigenvalues -- 4.33752 4.34126 4.34421 4.34768 4.34863 Alpha virt. eigenvalues -- 4.35464 4.35741 4.36014 4.36448 4.37356 Alpha virt. eigenvalues -- 4.37632 4.37913 4.38203 4.38839 4.39345 Alpha virt. eigenvalues -- 4.39701 4.40147 4.40486 4.40772 4.41152 Alpha virt. eigenvalues -- 4.41373 4.42023 4.42179 4.42537 4.42997 Alpha virt. eigenvalues -- 4.43484 4.44074 4.44344 4.45104 4.45578 Alpha virt. eigenvalues -- 4.45966 4.46215 4.47117 4.47799 4.47862 Alpha virt. eigenvalues -- 4.48307 4.48528 4.49071 4.49885 4.50358 Alpha virt. eigenvalues -- 4.50496 4.50948 4.51149 4.51570 4.52157 Alpha virt. eigenvalues -- 4.52334 4.52569 4.52956 4.53483 4.53755 Alpha virt. eigenvalues -- 4.54294 4.54360 4.54825 4.55275 4.55504 Alpha virt. eigenvalues -- 4.55815 4.56225 4.56436 4.56575 4.56782 Alpha virt. eigenvalues -- 4.57237 4.57656 4.58287 4.58635 4.58835 Alpha virt. eigenvalues -- 4.59256 4.59568 4.60095 4.60933 4.61508 Alpha virt. eigenvalues -- 4.61607 4.61961 4.62541 4.63313 4.63571 Alpha virt. eigenvalues -- 4.63587 4.64015 4.64096 4.64355 4.64741 Alpha virt. eigenvalues -- 4.65216 4.65683 4.65847 4.66202 4.66483 Alpha virt. eigenvalues -- 4.66783 4.66980 4.67155 4.67531 4.67992 Alpha virt. eigenvalues -- 4.68465 4.68547 4.69191 4.69568 4.69906 Alpha virt. eigenvalues -- 4.70065 4.70699 4.70872 4.71081 4.71743 Alpha virt. eigenvalues -- 4.72191 4.72315 4.72548 4.72958 4.73218 Alpha virt. eigenvalues -- 4.73561 4.73806 4.74866 4.75316 4.75806 Alpha virt. eigenvalues -- 4.76238 4.76910 4.77261 4.77561 4.78035 Alpha virt. eigenvalues -- 4.78260 4.79162 4.79211 4.79739 4.80011 Alpha virt. eigenvalues -- 4.81143 4.81412 4.81865 4.82416 4.82902 Alpha virt. eigenvalues -- 4.83104 4.84088 4.84452 4.84561 4.84863 Alpha virt. eigenvalues -- 4.85334 4.85863 4.86297 4.86665 4.87042 Alpha virt. eigenvalues -- 4.87520 4.88241 4.88532 4.89037 4.89806 Alpha virt. eigenvalues -- 4.89863 4.89916 4.90799 4.91002 4.91883 Alpha virt. eigenvalues -- 4.92423 4.92717 4.92991 4.93535 4.93945 Alpha virt. eigenvalues -- 4.94218 4.94382 4.94966 4.95733 4.95917 Alpha virt. eigenvalues -- 4.96735 4.98248 4.98777 4.99206 4.99658 Alpha virt. eigenvalues -- 5.00193 5.00315 5.00547 5.01487 5.01768 Alpha virt. eigenvalues -- 5.02284 5.02943 5.03561 5.04109 5.04487 Alpha virt. eigenvalues -- 5.04742 5.05251 5.05455 5.06421 5.06728 Alpha virt. eigenvalues -- 5.07111 5.07662 5.07737 5.08581 5.08966 Alpha virt. eigenvalues -- 5.09154 5.09456 5.09887 5.10118 5.10132 Alpha virt. eigenvalues -- 5.10557 5.11047 5.11385 5.11824 5.11908 Alpha virt. eigenvalues -- 5.12058 5.12491 5.12542 5.13023 5.13133 Alpha virt. eigenvalues -- 5.13579 5.14206 5.14585 5.14652 5.14919 Alpha virt. eigenvalues -- 5.15141 5.15637 5.16012 5.16398 5.17449 Alpha virt. eigenvalues -- 5.17677 5.18050 5.18329 5.18711 5.19391 Alpha virt. eigenvalues -- 5.19659 5.20044 5.20324 5.20677 5.21263 Alpha virt. eigenvalues -- 5.21411 5.21657 5.21780 5.22172 5.22491 Alpha virt. eigenvalues -- 5.22847 5.23199 5.24205 5.24507 5.24619 Alpha virt. eigenvalues -- 5.25157 5.25203 5.25649 5.26453 5.26782 Alpha virt. eigenvalues -- 5.27271 5.27774 5.28526 5.29336 5.29543 Alpha virt. eigenvalues -- 5.29931 5.30225 5.30328 5.30484 5.30898 Alpha virt. eigenvalues -- 5.31614 5.32172 5.32455 5.32656 5.33557 Alpha virt. eigenvalues -- 5.34134 5.34241 5.35038 5.35343 5.35907 Alpha virt. eigenvalues -- 5.36059 5.37339 5.37505 5.38839 5.39684 Alpha virt. eigenvalues -- 5.40431 5.41027 5.41604 5.42028 5.42608 Alpha virt. eigenvalues -- 5.43515 5.44073 5.44649 5.44881 5.45401 Alpha virt. eigenvalues -- 5.45539 5.46236 5.46579 5.46823 5.46888 Alpha virt. eigenvalues -- 5.47451 5.47677 5.48301 5.49073 5.49607 Alpha virt. eigenvalues -- 5.49742 5.50031 5.50283 5.50680 5.51396 Alpha virt. eigenvalues -- 5.52071 5.52157 5.52454 5.52974 5.53331 Alpha virt. eigenvalues -- 5.53679 5.54077 5.54526 5.55096 5.55503 Alpha virt. eigenvalues -- 5.56114 5.57555 5.58731 5.58941 5.59461 Alpha virt. eigenvalues -- 5.59833 5.60413 5.61359 5.61539 5.61816 Alpha virt. eigenvalues -- 5.62722 5.63799 5.64718 5.65384 5.66707 Alpha virt. eigenvalues -- 5.67157 5.68116 5.70004 5.70398 5.71065 Alpha virt. eigenvalues -- 5.71693 5.72557 5.73790 5.75769 5.77077 Alpha virt. eigenvalues -- 5.77317 5.83958 5.85728 5.86873 5.89298 Alpha virt. eigenvalues -- 5.90180 5.92635 5.93905 5.94071 5.97105 Alpha virt. eigenvalues -- 5.98947 5.99596 6.01391 6.04896 6.06182 Alpha virt. eigenvalues -- 6.08344 6.08562 6.12379 6.15994 6.18120 Alpha virt. eigenvalues -- 6.20024 6.22012 6.23648 6.24465 6.26099 Alpha virt. eigenvalues -- 6.28005 6.29036 6.31326 6.32092 6.35595 Alpha virt. eigenvalues -- 6.36057 6.38572 6.41034 6.42421 6.44620 Alpha virt. eigenvalues -- 6.45250 6.50553 6.51501 6.54122 6.58892 Alpha virt. eigenvalues -- 6.59319 6.59891 6.60360 6.62961 6.65517 Alpha virt. eigenvalues -- 6.66348 6.66906 6.68131 6.69282 6.70162 Alpha virt. eigenvalues -- 6.72390 6.74208 6.75796 6.76188 6.78635 Alpha virt. eigenvalues -- 6.80298 6.85161 6.86033 6.89242 6.90320 Alpha virt. eigenvalues -- 6.91791 6.94818 6.97684 6.98658 7.02988 Alpha virt. eigenvalues -- 7.03636 7.05776 7.16171 7.17438 7.18497 Alpha virt. eigenvalues -- 7.21990 7.25420 7.28769 7.31431 7.31671 Alpha virt. eigenvalues -- 7.39248 7.56285 21.95365 21.96311 22.03697 Alpha virt. eigenvalues -- 22.05845 22.18655 22.23522 22.26206 22.26723 Alpha virt. eigenvalues -- 22.33008 22.35977 22.37111 22.37368 22.38020 Alpha virt. eigenvalues -- 22.40528 22.42886 22.43464 22.44377 22.45073 Alpha virt. eigenvalues -- 22.49252 22.49835 22.62349 22.65674 22.67950 Alpha virt. eigenvalues -- 22.69423 22.71199 22.72548 22.73231 22.73741 Alpha virt. eigenvalues -- 22.74260 22.76426 22.79313 22.89148 22.92848 Alpha virt. eigenvalues -- 23.08928 23.12543 23.15766 31.67092 32.21408 Alpha virt. eigenvalues -- 42.28987 42.38109 42.39217 42.46389 42.54110 Alpha virt. eigenvalues -- 42.59277 42.67449 42.87148 106.66303 Condensed to atoms (all electrons): Mulliken charges: 1 1 Pd 0.276570 2 C 0.391193 3 O -0.309317 4 C -0.189513 5 C -0.212722 6 C 0.171550 7 C -0.181468 8 C -0.137796 9 H 0.246887 10 H 0.227712 11 C 0.390597 12 O -0.299437 13 O -0.239344 14 C -0.625315 15 H 0.153232 16 H 0.339400 17 C 0.007640 18 C -0.264880 19 H 0.259694 20 C -0.634410 21 H 0.231081 22 H 0.235642 23 H 0.249750 24 C 0.139924 25 C -0.141890 26 C -0.230748 27 C -0.205671 28 H 0.110661 29 C -0.212714 30 H 0.250372 31 C -0.103782 32 H 0.251882 33 H 0.244152 34 C -0.536485 35 H 0.187622 36 H 0.179712 37 H 0.201892 38 C -0.520165 39 H 0.207043 40 H 0.177601 41 H 0.177923 42 C -0.462347 43 H 0.307618 44 H 0.234949 45 C -0.363917 46 H 0.238548 47 H 0.211298 48 C 0.182258 49 O -0.290985 50 C -0.548207 51 H 0.191015 52 H 0.167837 53 H 0.181579 54 O -0.193895 55 C -0.102557 56 C -0.518846 57 C -0.456771 58 C -0.518101 59 H 0.182963 60 H 0.219563 61 H 0.211106 62 H 0.244511 63 H 0.218896 64 H 0.067350 65 H 0.209369 66 H 0.203451 67 H 0.203781 68 N -0.249088 69 C -0.202254 70 C 0.193392 71 H 0.287723 72 C -0.542529 73 O -0.374703 74 O -0.392151 75 H 0.233622 76 H 0.271389 77 C 0.086469 78 C -0.191935 79 C -0.191328 80 C -0.225680 81 H 0.178024 82 C -0.263750 83 H 0.246092 84 C 0.131465 85 H 0.225433 86 H 0.243896 87 O -0.357649 88 H 0.302532 89 H 0.306488 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Pd 0.276570 2 C 0.391193 3 O 0.030083 4 C 0.057374 5 C 0.046972 6 C 0.171550 7 C 0.046244 8 C -0.137796 11 C 0.390597 12 O -0.299437 13 O 0.067143 14 C -0.472083 17 C 0.007640 18 C -0.264880 20 C 0.082063 24 C 0.139924 25 C -0.031229 26 C 0.019624 27 C 0.046210 29 C 0.031439 31 C -0.103782 34 C 0.032741 38 C 0.042403 42 C 0.080220 45 C 0.085929 48 C 0.182258 49 O -0.290985 50 C -0.007775 54 O -0.193895 55 C -0.102557 56 C 0.094786 57 C 0.073985 58 C 0.098500 68 N -0.249088 69 C 0.085469 70 C 0.193392 72 C -0.037518 73 O -0.374703 74 O -0.392151 77 C 0.086469 78 C -0.013911 79 C 0.054764 80 C -0.000248 82 C -0.019854 84 C 0.131465 87 O -0.055117 Electronic spatial extent (au): = 22337.9286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.6451 Y= 13.2983 Z= -0.6802 Tot= 15.3543 Quadrupole moment (field-independent basis, Debye-Ang): XX= -271.2196 YY= -294.0331 ZZ= -271.3930 XY= -36.9982 XZ= -0.5088 YZ= 5.9637 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6623 YY= -15.1512 ZZ= 7.4889 XY= -36.9982 XZ= -0.5088 YZ= 5.9637 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3411 YYY= 159.7261 ZZZ= 53.1394 XYY= 98.6271 XXY= 140.6656 XXZ= 16.8452 XZZ= 36.1535 YZZ= -36.3077 YYZ= -22.4038 XYZ= -44.2264 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14049.8885 YYYY= -8998.7857 ZZZZ= -6693.5726 XXXY= -513.4859 XXXZ= 57.3797 YYYX= -544.8010 YYYZ= 118.6348 ZZZX= -245.6124 ZZZY= -74.6144 XXYY= -3834.6042 XXZZ= -3511.3462 YYZZ= -2697.4692 XXYZ= -39.9027 YYXZ= 16.0567 ZZXY= -52.3177 N-N= 6.993693132820D+03 E-N=-1.904187307451D+04 KE= 2.082698990994D+03 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Job cpu time: 1 days 13 hours 14 minutes 43.9 seconds. Elapsed time: 0 days 0 hours 50 minutes 58.5 seconds. File lengths (MBytes): RWF= 2757 Int= 0 D2E= 0 Chk= 283 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 22 21:27:35 2024.