Entering Gaussian System, Link 0=/opt/acooksy/g16B01/g16/g16 Input=/home/acooksy/cooksy/doug_zip-butene/mn15_ccpvtz/endoZ_Ru1.gjf Output=/home/acooksy/cooksy/doug_zip-butene/mn15_ccpvtz/endoZ_Ru1.log Initial command: /opt/acooksy/g16B01/g16/l1.exe "/scratch/acooksy/gxx.16141/Gau-16145.inp" -scrdir="/scratch/acooksy/gxx.16141/" Entering Link 1 = /opt/acooksy/g16B01/g16/l1.exe PID= 16146. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 14-May-2020 ****************************************** %mem=400MW %nprocshared=4 Will use up to 4 processors via shared memory. ----------------------------------------- # mn15/genecp scrf=(cpcm,solvent=acetone) ----------------------------------------- 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=2101,72=19,74=-73/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ------------------- "iu110z-iuf19a.log" ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 Ru -0.17635 -0.40726 1.0228 P -1.48846 0.89032 -0.50706 C 0.07948 0.9839 -1.42594 N 0.61338 1.42442 -2.59003 C 1.87243 0.8722 -2.68215 C 2.07461 0.0792 -1.56471 N 0.9396 0.17681 -0.78817 C -0.00635 2.33613 -3.54314 H -1.06029 2.05678 -3.68407 H 0.51871 2.25457 -4.5041 H 0.05066 3.37498 -3.18168 H 2.52216 1.08389 -3.52454 C -2.22057 2.6088 -0.27556 C -3.05821 3.09937 -1.4664 C -1.13801 3.64288 0.07146 C -2.66022 0.02137 -1.68115 C -2.02463 -1.23155 -2.29258 C -3.9892 -0.2722 -0.97181 H -2.88781 2.48906 0.59711 H -2.84815 0.74246 -2.49328 H -3.9118 2.44402 -1.68976 H -2.44167 3.19414 -2.37519 H -3.45535 4.10031 -1.23036 H -0.35895 3.67817 -0.70939 H -1.60287 4.64068 0.13024 H -0.6533 3.44009 1.03427 H -1.79757 -1.98479 -1.52633 H -2.72779 -1.67791 -3.0149 H -1.08806 -0.99509 -2.82278 H -4.46625 0.64585 -0.59224 H -4.68873 -0.75126 -1.6766 H -3.8457 -0.95344 -0.11816 C 3.25524 -0.82079 -1.27849 C 4.39625 -0.50727 -2.25924 C 3.75007 -0.62305 0.16192 C 2.81959 -2.28747 -1.47596 H 5.25951 -1.15302 -2.03527 H 4.09309 -0.69953 -3.30188 H 4.71861 0.54324 -2.17112 H 4.18378 0.38163 0.2884 H 4.5312 -1.36626 0.39053 H 2.92509 -0.73826 0.87851 H 2.03207 -2.5609 -0.76159 H 3.68163 -2.95508 -1.31312 H 2.44008 -2.45082 -2.49815 C -1.49887 -2.25966 1.06888 C -0.21823 -2.6056 0.57008 C -1.34214 -1.72431 2.38409 H -2.43454 -2.34307 0.52485 C 0.75728 -2.33981 1.6058 H -0.01218 -3.00745 -0.41839 C 0.05415 -1.81549 2.72253 H -2.13813 -1.37384 3.03536 H 1.82342 -2.53855 1.55158 H 0.49476 -1.5084 3.66416 C -0.38262 1.19564 2.51986 C 0.84849 1.39817 1.87489 C 2.20441 1.33288 2.55119 C 2.44899 0.22753 3.57454 H 2.98361 1.2939 1.77765 H -1.25326 1.80977 2.28214 H -0.39356 0.76901 3.52582 H 0.85777 2.10879 1.04427 H 2.33389 2.3124 3.05262 H 2.49307 -0.75913 3.08907 H 3.40817 0.39469 4.08966 H 1.66009 0.20348 4.34505 Stoichiometry C23H40N2PRu(1+) Framework group C1[X(C23H40N2PRu)] Deg. of freedom 195 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 44 0 0.324473 -1.154903 -0.136647 2 15 0 -1.828818 -0.120799 0.062811 3 6 0 -0.838408 1.396731 0.229328 4 7 0 -0.950324 2.743211 0.322529 5 6 0 0.315639 3.258677 0.148545 6 6 0 1.182190 2.200465 -0.069789 7 7 0 0.434418 1.044157 -0.002027 8 6 0 -2.166039 3.500030 0.592652 9 1 0 -2.994329 3.084685 0.000939 10 1 0 -2.004457 4.546012 0.300094 11 1 0 -2.423227 3.454569 1.662652 12 1 0 0.502408 4.326206 0.194369 13 6 0 -3.078161 -0.249888 1.464680 14 6 0 -4.385415 0.516824 1.212421 15 6 0 -2.466310 0.175486 2.808702 16 6 0 -2.857956 0.166260 -1.475064 17 6 0 -2.007088 0.688173 -2.637500 18 6 0 -3.632709 -1.109702 -1.831703 19 1 0 -3.307433 -1.330048 1.506673 20 1 0 -3.581858 0.950584 -1.200004 21 1 0 -4.916729 0.175161 0.312993 22 1 0 -4.200983 1.599667 1.120619 23 1 0 -5.054706 0.367382 2.075570 24 1 0 -2.076993 1.206879 2.758086 25 1 0 -3.250579 0.148014 3.582863 26 1 0 -1.652427 -0.485680 3.130427 27 1 0 -1.251940 -0.046463 -2.947568 28 1 0 -2.661277 0.893191 -3.500873 29 1 0 -1.483227 1.620409 -2.371613 30 1 0 -4.288463 -1.438101 -1.009152 31 1 0 -4.264631 -0.925778 -2.716248 32 1 0 -2.949152 -1.940524 -2.068087 33 6 0 2.649138 2.273447 -0.428278 34 6 0 3.166062 3.704161 -0.209376 35 6 0 3.465774 1.297410 0.431476 36 6 0 2.813891 1.908398 -1.918098 37 1 0 4.238492 3.747695 -0.455043 38 1 0 2.641821 4.423919 -0.859835 39 1 0 3.039177 4.016279 0.840256 40 1 0 3.465029 1.615669 1.486085 41 1 0 4.509833 1.277530 0.078850 42 1 0 3.048866 0.282375 0.374405 43 1 0 2.492877 0.875354 -2.105255 44 1 0 3.874000 1.999092 -2.206668 45 1 0 2.219684 2.583003 -2.556378 46 6 0 -0.026175 -2.217073 -2.119428 47 6 0 1.039030 -1.292943 -2.260259 48 6 0 0.323349 -3.158148 -1.102986 49 1 0 -0.967606 -2.185927 -2.659003 50 6 0 2.102462 -1.688436 -1.361550 51 1 0 1.051438 -0.440459 -2.934151 52 6 0 1.659785 -2.845945 -0.668291 53 1 0 -0.281204 -3.995740 -0.766019 54 1 0 3.072239 -1.210090 -1.262592 55 1 0 2.220413 -3.390260 0.083049 56 6 0 -0.011477 -2.167884 1.790540 57 6 0 0.738665 -1.012464 2.064280 58 6 0 2.142040 -1.004040 2.639279 59 6 0 3.141371 -2.034509 2.121255 60 1 0 2.564299 0.003877 2.525954 61 1 0 -1.081791 -2.210193 2.001034 62 1 0 0.486973 -3.140314 1.794068 63 1 0 0.180576 -0.126263 2.377627 64 1 0 2.017100 -1.151648 3.730267 65 1 0 3.422070 -1.824573 1.078058 66 1 0 4.058921 -2.010723 2.730223 67 1 0 2.735657 -3.058778 2.175130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2024584 0.1737413 0.1399342 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 44 16 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 11.5005900 209.78649300 0.00000000 2 5.0685750 30.21430700 0.00000000 P - G 2 10.5326340 48.75124400 0.00000000 2 10.1920100 97.49652900 0.00000000 2 4.7348920 7.86018800 0.00000000 2 4.5090650 15.32975100 0.00000000 D - G 2 8.8779770 26.96750600 0.00000000 2 8.7661220 40.43230300 0.00000000 2 3.1701960 3.34075800 0.00000000 2 3.2288510 5.25635200 0.00000000 F - G 2 7.8202490 -8.84752500 0.00000000 2 7.8396470 -11.83551800 0.00000000 2 15 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 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 1 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 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 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 6 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 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 1 No pseudopotential on this center. ====================================================================================================== There are 1628 symmetry adapted cartesian basis functions of A symmetry. There are 1432 symmetry adapted basis functions of A symmetry. 1432 basis functions, 2329 primitive gaussians, 1628 cartesian basis functions 111 alpha electrons 111 beta electrons nuclear repulsion energy 3379.4008376876 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 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 : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 67. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 137550 NPrTT= 514973 LenC2= 119199 LenP2D= 295620. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1432 RedAO= T EigKep= 5.07D-05 NBF= 1432 NBsUse= 1432 1.00D-06 EigRej= -1.00D+00 NBFU= 1432 Defaulting to unpruned grid for atomic number 44. ExpMin= 1.20D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+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 44. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Inv3: Mode=1 IEnd= 38320428. Iteration 1 A*A^-1 deviation from unit magnitude is 1.25D-14 for 3569. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 3556 2672. Iteration 1 A^-1*A deviation from unit magnitude is 1.25D-14 for 3569. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2873 1407. Error on total polarization charges = 0.01807 SCF Done: E(RMN15) = -1444.72428247 A.U. after 17 cycles NFock= 17 Conv=0.17D-08 -V/T= 2.0540 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -76.21971 -14.20068 -14.15685 -10.14065 -10.11373 Alpha occ. eigenvalues -- -10.10545 -10.10420 -10.09612 -10.09507 -10.09199 Alpha occ. eigenvalues -- -10.09125 -10.09097 -10.08895 -10.08806 -10.08470 Alpha occ. eigenvalues -- -10.07145 -10.06863 -10.06302 -10.06268 -10.06223 Alpha occ. eigenvalues -- -10.06044 -10.05597 -10.04946 -10.04904 -10.04651 Alpha occ. eigenvalues -- -10.04647 -6.43723 -4.80128 -4.79844 -4.79468 Alpha occ. eigenvalues -- -2.95917 -1.85911 -1.84209 -1.83398 -1.09959 Alpha occ. eigenvalues -- -0.97159 -0.95204 -0.88713 -0.87516 -0.85342 Alpha occ. eigenvalues -- -0.84846 -0.81924 -0.78720 -0.78237 -0.77990 Alpha occ. eigenvalues -- -0.77840 -0.74953 -0.74342 -0.73982 -0.73678 Alpha occ. eigenvalues -- -0.71632 -0.68880 -0.68435 -0.65089 -0.64276 Alpha occ. eigenvalues -- -0.62198 -0.61411 -0.61211 -0.60380 -0.59308 Alpha occ. eigenvalues -- -0.57954 -0.56329 -0.55531 -0.53828 -0.53307 Alpha occ. eigenvalues -- -0.51747 -0.51503 -0.50900 -0.50004 -0.49397 Alpha occ. eigenvalues -- -0.49376 -0.49151 -0.48007 -0.47850 -0.47640 Alpha occ. eigenvalues -- -0.47055 -0.46867 -0.46437 -0.46378 -0.46018 Alpha occ. eigenvalues -- -0.45578 -0.44987 -0.44579 -0.44222 -0.43926 Alpha occ. eigenvalues -- -0.43717 -0.43244 -0.43109 -0.42744 -0.41409 Alpha occ. eigenvalues -- -0.41181 -0.40820 -0.40368 -0.40221 -0.39793 Alpha occ. eigenvalues -- -0.39345 -0.39172 -0.38338 -0.37978 -0.37887 Alpha occ. eigenvalues -- -0.37325 -0.36795 -0.35716 -0.35292 -0.34047 Alpha occ. eigenvalues -- -0.32772 -0.32117 -0.29144 -0.28098 -0.27038 Alpha occ. eigenvalues -- -0.26318 Alpha virt. eigenvalues -- -0.03303 -0.02235 -0.01551 0.01457 0.01998 Alpha virt. eigenvalues -- 0.02485 0.02827 0.03260 0.04110 0.04344 Alpha virt. eigenvalues -- 0.05195 0.05459 0.05824 0.06023 0.06233 Alpha virt. eigenvalues -- 0.06468 0.07058 0.07552 0.08090 0.08721 Alpha virt. eigenvalues -- 0.09112 0.09363 0.09915 0.10258 0.10717 Alpha virt. eigenvalues -- 0.10868 0.10934 0.11334 0.11682 0.12013 Alpha virt. eigenvalues -- 0.12245 0.12665 0.12941 0.13223 0.13503 Alpha virt. eigenvalues -- 0.13799 0.14103 0.14307 0.14674 0.14921 Alpha virt. eigenvalues -- 0.15453 0.15941 0.16166 0.16236 0.16484 Alpha virt. eigenvalues -- 0.16609 0.17125 0.17174 0.17415 0.17634 Alpha virt. eigenvalues -- 0.17752 0.18029 0.18537 0.18798 0.18901 Alpha virt. eigenvalues -- 0.19505 0.19550 0.19966 0.20190 0.20536 Alpha virt. eigenvalues -- 0.20740 0.21203 0.21428 0.21602 0.22310 Alpha virt. eigenvalues -- 0.22513 0.22995 0.23186 0.23297 0.23715 Alpha virt. eigenvalues -- 0.24165 0.24248 0.24338 0.25247 0.25668 Alpha virt. eigenvalues -- 0.26193 0.26365 0.26736 0.26996 0.27275 Alpha virt. eigenvalues -- 0.27536 0.27753 0.28382 0.28765 0.29552 Alpha virt. eigenvalues -- 0.29833 0.30168 0.30866 0.31092 0.31289 Alpha virt. eigenvalues -- 0.31824 0.32170 0.32222 0.32889 0.32996 Alpha virt. eigenvalues -- 0.33135 0.33918 0.33936 0.34892 0.35104 Alpha virt. eigenvalues -- 0.35533 0.35757 0.35998 0.36540 0.36860 Alpha virt. eigenvalues -- 0.37562 0.37846 0.37940 0.38154 0.38663 Alpha virt. eigenvalues -- 0.39176 0.39464 0.39657 0.40063 0.40438 Alpha virt. eigenvalues -- 0.40495 0.41182 0.41468 0.42024 0.42118 Alpha virt. eigenvalues -- 0.42382 0.42718 0.43619 0.44111 0.44387 Alpha virt. eigenvalues -- 0.44470 0.44806 0.45143 0.45605 0.46033 Alpha virt. eigenvalues -- 0.46258 0.46467 0.47063 0.47638 0.47849 Alpha virt. eigenvalues -- 0.48034 0.48403 0.48805 0.49174 0.49335 Alpha virt. eigenvalues -- 0.49482 0.49758 0.50036 0.50074 0.50347 Alpha virt. eigenvalues -- 0.50759 0.50983 0.51121 0.51515 0.51605 Alpha virt. eigenvalues -- 0.51770 0.52068 0.52399 0.52500 0.52825 Alpha virt. eigenvalues -- 0.53041 0.53189 0.53392 0.53665 0.53842 Alpha virt. eigenvalues -- 0.54032 0.54436 0.54670 0.54920 0.55327 Alpha virt. eigenvalues -- 0.55622 0.55875 0.56059 0.56355 0.56655 Alpha virt. eigenvalues -- 0.56970 0.57095 0.57365 0.57941 0.58044 Alpha virt. eigenvalues -- 0.58485 0.58680 0.58792 0.59193 0.59770 Alpha virt. eigenvalues -- 0.59889 0.60134 0.60288 0.60495 0.60604 Alpha virt. eigenvalues -- 0.61066 0.61863 0.62101 0.62293 0.62448 Alpha virt. eigenvalues -- 0.63188 0.63383 0.63572 0.63764 0.64304 Alpha virt. eigenvalues -- 0.64715 0.65112 0.65383 0.65666 0.66156 Alpha virt. eigenvalues -- 0.66917 0.67139 0.67473 0.67785 0.68621 Alpha virt. eigenvalues -- 0.69280 0.69666 0.69925 0.70450 0.71027 Alpha virt. eigenvalues -- 0.71221 0.71399 0.72310 0.72778 0.73430 Alpha virt. eigenvalues -- 0.73707 0.74232 0.74630 0.74879 0.75465 Alpha virt. eigenvalues -- 0.75894 0.76215 0.76780 0.76864 0.77555 Alpha virt. eigenvalues -- 0.78245 0.78798 0.78968 0.79560 0.80162 Alpha virt. eigenvalues -- 0.80571 0.81085 0.81713 0.81977 0.82048 Alpha virt. eigenvalues -- 0.83313 0.83547 0.83789 0.84243 0.84802 Alpha virt. eigenvalues -- 0.85484 0.85995 0.86057 0.86262 0.86774 Alpha virt. eigenvalues -- 0.87090 0.87577 0.88053 0.88160 0.89101 Alpha virt. eigenvalues -- 0.89397 0.89823 0.90327 0.90656 0.91120 Alpha virt. eigenvalues -- 0.91316 0.91793 0.92614 0.92815 0.93158 Alpha virt. eigenvalues -- 0.93419 0.94242 0.94618 0.94970 0.95462 Alpha virt. eigenvalues -- 0.95631 0.96198 0.96648 0.96896 0.97622 Alpha virt. eigenvalues -- 0.97806 0.97944 0.98564 0.99098 0.99244 Alpha virt. eigenvalues -- 0.99490 0.99737 1.00524 1.00573 1.01092 Alpha virt. eigenvalues -- 1.01404 1.01638 1.01971 1.02225 1.02787 Alpha virt. eigenvalues -- 1.03023 1.03750 1.03863 1.04159 1.04594 Alpha virt. eigenvalues -- 1.04739 1.05009 1.05205 1.05702 1.06496 Alpha virt. eigenvalues -- 1.06687 1.07046 1.07409 1.07900 1.08393 Alpha virt. eigenvalues -- 1.08572 1.08780 1.09099 1.09391 1.09770 Alpha virt. eigenvalues -- 1.09931 1.10420 1.10913 1.11335 1.11565 Alpha virt. eigenvalues -- 1.11846 1.12517 1.12580 1.12941 1.13407 Alpha virt. eigenvalues -- 1.13974 1.14073 1.14311 1.14434 1.14621 Alpha virt. eigenvalues -- 1.15246 1.15516 1.15858 1.16201 1.16447 Alpha virt. eigenvalues -- 1.16787 1.17001 1.17375 1.17567 1.17883 Alpha virt. eigenvalues -- 1.18690 1.18935 1.18994 1.19147 1.19861 Alpha virt. eigenvalues -- 1.19913 1.20442 1.20761 1.21137 1.21529 Alpha virt. eigenvalues -- 1.21961 1.22024 1.22672 1.23014 1.23201 Alpha virt. eigenvalues -- 1.23458 1.24014 1.24216 1.24744 1.24835 Alpha virt. eigenvalues -- 1.25422 1.25979 1.26272 1.26450 1.26650 Alpha virt. eigenvalues -- 1.27204 1.27398 1.28106 1.28422 1.28593 Alpha virt. eigenvalues -- 1.28836 1.29168 1.29547 1.29824 1.30034 Alpha virt. eigenvalues -- 1.30396 1.30567 1.30756 1.30976 1.31271 Alpha virt. eigenvalues -- 1.31645 1.32230 1.32424 1.32726 1.33101 Alpha virt. eigenvalues -- 1.33559 1.33566 1.34088 1.34476 1.34860 Alpha virt. eigenvalues -- 1.35057 1.35114 1.35680 1.35879 1.36265 Alpha virt. eigenvalues -- 1.36830 1.36983 1.37351 1.37602 1.37623 Alpha virt. eigenvalues -- 1.38440 1.38773 1.38927 1.39286 1.39426 Alpha virt. eigenvalues -- 1.39631 1.40348 1.40683 1.40926 1.41512 Alpha virt. eigenvalues -- 1.41932 1.42082 1.42514 1.43117 1.43388 Alpha virt. eigenvalues -- 1.43457 1.43794 1.44159 1.44355 1.44766 Alpha virt. eigenvalues -- 1.45624 1.46103 1.46410 1.46584 1.47382 Alpha virt. eigenvalues -- 1.47929 1.48083 1.48531 1.49481 1.49663 Alpha virt. eigenvalues -- 1.49724 1.50260 1.50563 1.51054 1.51494 Alpha virt. eigenvalues -- 1.51968 1.52233 1.52771 1.52875 1.53137 Alpha virt. eigenvalues -- 1.53447 1.53867 1.54413 1.54533 1.54843 Alpha virt. eigenvalues -- 1.55885 1.56022 1.56814 1.56914 1.57399 Alpha virt. eigenvalues -- 1.57593 1.58179 1.58352 1.58593 1.59045 Alpha virt. eigenvalues -- 1.59342 1.59928 1.60518 1.60580 1.61193 Alpha virt. eigenvalues -- 1.61643 1.62071 1.62510 1.62747 1.63207 Alpha virt. eigenvalues -- 1.63728 1.64271 1.65255 1.65470 1.65812 Alpha virt. eigenvalues -- 1.66298 1.66653 1.67327 1.67677 1.68044 Alpha virt. eigenvalues -- 1.68194 1.69023 1.69248 1.70095 1.70445 Alpha virt. eigenvalues -- 1.70919 1.72090 1.72691 1.72973 1.73158 Alpha virt. eigenvalues -- 1.73429 1.74044 1.74607 1.75123 1.76110 Alpha virt. eigenvalues -- 1.76229 1.77095 1.78269 1.79185 1.79270 Alpha virt. eigenvalues -- 1.79748 1.80420 1.80806 1.81597 1.82222 Alpha virt. eigenvalues -- 1.83304 1.83583 1.84716 1.86065 1.86943 Alpha virt. eigenvalues -- 1.87343 1.87942 1.88330 1.88865 1.89348 Alpha virt. eigenvalues -- 1.90487 1.91235 1.91860 1.92267 1.93441 Alpha virt. eigenvalues -- 1.94292 1.95231 1.96892 1.97787 1.98452 Alpha virt. eigenvalues -- 1.99097 2.01432 2.02596 2.03026 2.03627 Alpha virt. eigenvalues -- 2.05071 2.05300 2.07431 2.08090 2.08403 Alpha virt. eigenvalues -- 2.11942 2.12512 2.13172 2.15104 2.16297 Alpha virt. eigenvalues -- 2.17834 2.19147 2.20342 2.21599 2.22504 Alpha virt. eigenvalues -- 2.22897 2.25201 2.27225 2.27815 2.27998 Alpha virt. eigenvalues -- 2.28366 2.29070 2.29583 2.30474 2.31291 Alpha virt. eigenvalues -- 2.31590 2.33272 2.33437 2.34218 2.34942 Alpha virt. eigenvalues -- 2.35601 2.36163 2.36642 2.37193 2.37644 Alpha virt. eigenvalues -- 2.38652 2.38824 2.39203 2.39941 2.40611 Alpha virt. eigenvalues -- 2.41417 2.41920 2.42710 2.43299 2.43484 Alpha virt. eigenvalues -- 2.43865 2.44922 2.45697 2.46236 2.46424 Alpha virt. eigenvalues -- 2.46949 2.47455 2.48377 2.48652 2.49221 Alpha virt. eigenvalues -- 2.49809 2.50389 2.51233 2.51657 2.52094 Alpha virt. eigenvalues -- 2.52541 2.52696 2.52876 2.53917 2.54187 Alpha virt. eigenvalues -- 2.54400 2.54653 2.54850 2.55198 2.56094 Alpha virt. eigenvalues -- 2.56804 2.57243 2.57458 2.58006 2.58425 Alpha virt. eigenvalues -- 2.58961 2.59151 2.59251 2.60032 2.60471 Alpha virt. eigenvalues -- 2.60790 2.61286 2.61466 2.61912 2.61982 Alpha virt. eigenvalues -- 2.63335 2.63596 2.63721 2.63874 2.64706 Alpha virt. eigenvalues -- 2.65551 2.65946 2.66255 2.66704 2.66942 Alpha virt. eigenvalues -- 2.67136 2.67658 2.68076 2.68468 2.68860 Alpha virt. eigenvalues -- 2.68982 2.69903 2.70163 2.70404 2.70678 Alpha virt. eigenvalues -- 2.71387 2.71647 2.71836 2.72455 2.72696 Alpha virt. eigenvalues -- 2.73029 2.73287 2.73707 2.74124 2.74461 Alpha virt. eigenvalues -- 2.74916 2.75307 2.75520 2.75953 2.76164 Alpha virt. eigenvalues -- 2.76402 2.76657 2.77137 2.77546 2.78029 Alpha virt. eigenvalues -- 2.78385 2.78397 2.78908 2.79115 2.79374 Alpha virt. eigenvalues -- 2.79678 2.79973 2.80332 2.80880 2.81153 Alpha virt. eigenvalues -- 2.81615 2.81965 2.82861 2.83016 2.83529 Alpha virt. eigenvalues -- 2.83643 2.83926 2.84447 2.84956 2.85413 Alpha virt. eigenvalues -- 2.86000 2.86414 2.86507 2.87115 2.87381 Alpha virt. eigenvalues -- 2.87861 2.88402 2.88631 2.88720 2.89581 Alpha virt. eigenvalues -- 2.90261 2.90396 2.90742 2.90948 2.91216 Alpha virt. eigenvalues -- 2.92213 2.92391 2.92751 2.92940 2.93406 Alpha virt. eigenvalues -- 2.93817 2.93978 2.94463 2.94588 2.95306 Alpha virt. eigenvalues -- 2.95576 2.95660 2.96146 2.96600 2.97054 Alpha virt. eigenvalues -- 2.97326 2.97450 2.97993 2.98155 2.98665 Alpha virt. eigenvalues -- 2.98903 2.99066 2.99512 2.99633 2.99803 Alpha virt. eigenvalues -- 2.99953 3.00421 3.00573 3.00801 3.00962 Alpha virt. eigenvalues -- 3.01592 3.01767 3.01967 3.02515 3.02736 Alpha virt. eigenvalues -- 3.03335 3.03559 3.03662 3.03863 3.04382 Alpha virt. eigenvalues -- 3.05051 3.05085 3.05351 3.06016 3.06336 Alpha virt. eigenvalues -- 3.06497 3.06773 3.07042 3.07178 3.07691 Alpha virt. eigenvalues -- 3.07753 3.07888 3.08331 3.08922 3.09229 Alpha virt. eigenvalues -- 3.09295 3.10120 3.10203 3.10373 3.10843 Alpha virt. eigenvalues -- 3.11402 3.11873 3.12370 3.12508 3.12710 Alpha virt. eigenvalues -- 3.12810 3.13339 3.13631 3.14445 3.14707 Alpha virt. eigenvalues -- 3.14871 3.15276 3.15533 3.15898 3.16108 Alpha virt. eigenvalues -- 3.16530 3.16985 3.17236 3.17719 3.18120 Alpha virt. eigenvalues -- 3.18712 3.18745 3.18983 3.19284 3.19805 Alpha virt. eigenvalues -- 3.19998 3.20672 3.20966 3.21683 3.21935 Alpha virt. eigenvalues -- 3.22367 3.22526 3.22885 3.23219 3.23868 Alpha virt. eigenvalues -- 3.24491 3.24532 3.24721 3.25382 3.25626 Alpha virt. eigenvalues -- 3.25800 3.26169 3.26489 3.26965 3.27114 Alpha virt. eigenvalues -- 3.27413 3.27753 3.27988 3.28657 3.28884 Alpha virt. eigenvalues -- 3.29442 3.29670 3.30057 3.30530 3.31114 Alpha virt. eigenvalues -- 3.31243 3.31394 3.31601 3.32135 3.32617 Alpha virt. eigenvalues -- 3.33036 3.33208 3.33313 3.33774 3.33828 Alpha virt. eigenvalues -- 3.34530 3.34804 3.35059 3.35417 3.35631 Alpha virt. eigenvalues -- 3.36162 3.36488 3.36826 3.37089 3.37505 Alpha virt. eigenvalues -- 3.38064 3.38409 3.38735 3.39015 3.39277 Alpha virt. eigenvalues -- 3.39832 3.40005 3.40120 3.40170 3.40649 Alpha virt. eigenvalues -- 3.40867 3.41134 3.42006 3.42297 3.42699 Alpha virt. eigenvalues -- 3.42906 3.43256 3.43378 3.43814 3.44339 Alpha virt. eigenvalues -- 3.44488 3.44701 3.45235 3.45616 3.46152 Alpha virt. eigenvalues -- 3.46394 3.46856 3.46960 3.47498 3.47773 Alpha virt. eigenvalues -- 3.47974 3.48162 3.48470 3.49498 3.50015 Alpha virt. eigenvalues -- 3.50166 3.50415 3.50594 3.51274 3.51587 Alpha virt. eigenvalues -- 3.51809 3.52341 3.52802 3.53386 3.53553 Alpha virt. eigenvalues -- 3.54298 3.54378 3.54661 3.55056 3.55417 Alpha virt. eigenvalues -- 3.55846 3.56310 3.56731 3.57194 3.57639 Alpha virt. eigenvalues -- 3.57716 3.58430 3.59039 3.59325 3.59909 Alpha virt. eigenvalues -- 3.60442 3.61201 3.61582 3.61837 3.62061 Alpha virt. eigenvalues -- 3.62526 3.62990 3.63466 3.63821 3.64342 Alpha virt. eigenvalues -- 3.64708 3.65186 3.65673 3.66219 3.66961 Alpha virt. eigenvalues -- 3.67202 3.67766 3.68288 3.68686 3.69168 Alpha virt. eigenvalues -- 3.69618 3.70294 3.70866 3.71146 3.71524 Alpha virt. eigenvalues -- 3.72360 3.72705 3.72880 3.73204 3.73741 Alpha virt. eigenvalues -- 3.73815 3.74459 3.74741 3.75615 3.75988 Alpha virt. eigenvalues -- 3.76420 3.76742 3.76962 3.77463 3.78072 Alpha virt. eigenvalues -- 3.78562 3.78946 3.79239 3.79692 3.80097 Alpha virt. eigenvalues -- 3.80394 3.80589 3.81470 3.82068 3.82742 Alpha virt. eigenvalues -- 3.83224 3.83593 3.83908 3.84354 3.84677 Alpha virt. eigenvalues -- 3.85012 3.86104 3.86439 3.86851 3.87044 Alpha virt. eigenvalues -- 3.87231 3.87579 3.88023 3.88510 3.88829 Alpha virt. eigenvalues -- 3.88957 3.89476 3.89936 3.90121 3.90845 Alpha virt. eigenvalues -- 3.91145 3.91549 3.91812 3.92224 3.92786 Alpha virt. eigenvalues -- 3.93053 3.93794 3.94142 3.94570 3.94938 Alpha virt. eigenvalues -- 3.95121 3.95205 3.95840 3.96952 3.97023 Alpha virt. eigenvalues -- 3.97400 3.97513 3.98352 3.98856 3.98939 Alpha virt. eigenvalues -- 3.99184 3.99533 4.00121 4.00845 4.01193 Alpha virt. eigenvalues -- 4.01527 4.01608 4.02122 4.02345 4.02682 Alpha virt. eigenvalues -- 4.03154 4.03385 4.03703 4.04049 4.04406 Alpha virt. eigenvalues -- 4.04834 4.05057 4.05513 4.05818 4.06550 Alpha virt. eigenvalues -- 4.06632 4.06924 4.07084 4.07287 4.07726 Alpha virt. eigenvalues -- 4.07839 4.08450 4.09029 4.09110 4.09234 Alpha virt. eigenvalues -- 4.09556 4.09711 4.10203 4.10622 4.10834 Alpha virt. eigenvalues -- 4.10943 4.11147 4.11994 4.12104 4.12574 Alpha virt. eigenvalues -- 4.12940 4.13150 4.13222 4.13632 4.14007 Alpha virt. eigenvalues -- 4.14357 4.14590 4.15053 4.15422 4.15622 Alpha virt. eigenvalues -- 4.16230 4.16642 4.16988 4.17208 4.17725 Alpha virt. eigenvalues -- 4.18465 4.18696 4.18859 4.19008 4.19276 Alpha virt. eigenvalues -- 4.19692 4.20156 4.20544 4.21050 4.21375 Alpha virt. eigenvalues -- 4.21715 4.21866 4.21942 4.22218 4.23007 Alpha virt. eigenvalues -- 4.23282 4.23718 4.24648 4.25031 4.25221 Alpha virt. eigenvalues -- 4.25448 4.26037 4.26187 4.27389 4.28033 Alpha virt. eigenvalues -- 4.28210 4.29136 4.29508 4.29694 4.30424 Alpha virt. eigenvalues -- 4.30645 4.31515 4.31622 4.32111 4.32309 Alpha virt. eigenvalues -- 4.32547 4.33193 4.33496 4.34052 4.34321 Alpha virt. eigenvalues -- 4.35704 4.35846 4.36923 4.37559 4.37881 Alpha virt. eigenvalues -- 4.38355 4.38669 4.39514 4.39865 4.40556 Alpha virt. eigenvalues -- 4.41590 4.41628 4.41838 4.42199 4.43044 Alpha virt. eigenvalues -- 4.44487 4.44861 4.45862 4.46582 4.47075 Alpha virt. eigenvalues -- 4.47761 4.48905 4.49309 4.50061 4.50447 Alpha virt. eigenvalues -- 4.51766 4.52096 4.52486 4.53066 4.53516 Alpha virt. eigenvalues -- 4.53818 4.53857 4.54814 4.55538 4.55901 Alpha virt. eigenvalues -- 4.56697 4.57408 4.57830 4.58142 4.58804 Alpha virt. eigenvalues -- 4.59164 4.59545 4.60139 4.61313 4.62409 Alpha virt. eigenvalues -- 4.64140 4.65206 4.65552 4.65973 4.66129 Alpha virt. eigenvalues -- 4.67109 4.67384 4.68090 4.68668 4.68878 Alpha virt. eigenvalues -- 4.69548 4.69696 4.70014 4.70305 4.70866 Alpha virt. eigenvalues -- 4.71051 4.71425 4.72263 4.72630 4.72830 Alpha virt. eigenvalues -- 4.73285 4.74022 4.74284 4.74907 4.75425 Alpha virt. eigenvalues -- 4.75975 4.76161 4.76882 4.77000 4.77219 Alpha virt. eigenvalues -- 4.77771 4.77959 4.78816 4.78970 4.79779 Alpha virt. eigenvalues -- 4.80187 4.80543 4.80927 4.81422 4.82129 Alpha virt. eigenvalues -- 4.82734 4.83847 4.84518 4.85112 4.85242 Alpha virt. eigenvalues -- 4.86070 4.86784 4.86887 4.87141 4.87674 Alpha virt. eigenvalues -- 4.88224 4.89256 4.89341 4.90187 4.90451 Alpha virt. eigenvalues -- 4.90547 4.91391 4.91922 4.92638 4.93127 Alpha virt. eigenvalues -- 4.93906 4.94199 4.94467 4.94718 4.95943 Alpha virt. eigenvalues -- 4.96883 4.98455 4.99218 4.99506 5.00261 Alpha virt. eigenvalues -- 5.00419 5.01061 5.01276 5.01839 5.02254 Alpha virt. eigenvalues -- 5.02819 5.03530 5.04183 5.04671 5.05273 Alpha virt. eigenvalues -- 5.05845 5.06161 5.06726 5.07239 5.07829 Alpha virt. eigenvalues -- 5.08464 5.09219 5.09621 5.10455 5.10819 Alpha virt. eigenvalues -- 5.11250 5.11423 5.11888 5.12412 5.12762 Alpha virt. eigenvalues -- 5.13206 5.13600 5.14401 5.15134 5.15376 Alpha virt. eigenvalues -- 5.15879 5.16498 5.17451 5.18077 5.18369 Alpha virt. eigenvalues -- 5.19342 5.19715 5.19803 5.20395 5.20763 Alpha virt. eigenvalues -- 5.21700 5.21781 5.22034 5.22210 5.22768 Alpha virt. eigenvalues -- 5.23316 5.23431 5.24264 5.24584 5.24764 Alpha virt. eigenvalues -- 5.25171 5.25706 5.26403 5.27031 5.27657 Alpha virt. eigenvalues -- 5.27805 5.28901 5.28963 5.29738 5.29998 Alpha virt. eigenvalues -- 5.30329 5.31272 5.31483 5.32618 5.33410 Alpha virt. eigenvalues -- 5.33884 5.35397 5.36350 5.36584 5.36735 Alpha virt. eigenvalues -- 5.38560 5.38890 5.39870 5.40132 5.41349 Alpha virt. eigenvalues -- 5.43999 5.44771 5.45264 5.46430 5.47920 Alpha virt. eigenvalues -- 5.49273 5.50239 5.52344 5.54883 5.56308 Alpha virt. eigenvalues -- 5.57348 5.60638 5.63542 5.66210 5.66820 Alpha virt. eigenvalues -- 5.68598 5.70673 5.72245 5.72658 5.73193 Alpha virt. eigenvalues -- 5.73841 5.74313 5.75441 5.75978 5.76682 Alpha virt. eigenvalues -- 5.77884 5.78159 5.78800 5.78919 5.80917 Alpha virt. eigenvalues -- 5.81384 5.82201 5.83228 5.83730 5.85161 Alpha virt. eigenvalues -- 5.85885 5.87796 5.88755 5.90661 5.92695 Alpha virt. eigenvalues -- 5.96429 6.00574 6.07487 6.12247 6.19731 Alpha virt. eigenvalues -- 6.19942 6.23447 6.26133 6.34926 7.32570 Alpha virt. eigenvalues -- 9.52686 9.83582 10.47390 10.92182 11.08464 Alpha virt. eigenvalues -- 11.11099 11.66638 12.08603 12.13346 12.25989 Alpha virt. eigenvalues -- 12.52574 12.70174 12.83978 12.87659 12.90020 Alpha virt. eigenvalues -- 12.92941 12.95418 13.02407 13.05674 13.11058 Alpha virt. eigenvalues -- 13.17159 13.21752 13.23990 13.30957 13.40863 Alpha virt. eigenvalues -- 41.04428 Condensed to atoms (all electrons): Mulliken charges: 1 1 Ru -0.996815 2 P 0.727267 3 C -0.263130 4 N 0.177742 5 C -0.279664 6 C 0.034530 7 N 0.210240 8 C -0.515544 9 H 0.208304 10 H 0.236743 11 H 0.235194 12 H 0.306909 13 C -0.319929 14 C -0.649892 15 C -0.667106 16 C -0.398337 17 C -0.646168 18 C -0.612037 19 H 0.333090 20 H 0.330858 21 H 0.225960 22 H 0.231799 23 H 0.224829 24 H 0.230066 25 H 0.233538 26 H 0.246795 27 H 0.222946 28 H 0.245727 29 H 0.227361 30 H 0.225846 31 H 0.230265 32 H 0.221141 33 C -0.007558 34 C -0.671304 35 C -0.582945 36 C -0.625302 37 H 0.225461 38 H 0.223189 39 H 0.232694 40 H 0.236021 41 H 0.254687 42 H 0.088163 43 H 0.198487 44 H 0.237859 45 H 0.230275 46 C -0.242827 47 C -0.209327 48 C -0.195507 49 H 0.316245 50 C -0.233752 51 H 0.311038 52 C -0.218091 53 H 0.305498 54 H 0.315718 55 H 0.322111 56 C -0.522463 57 C -0.126403 58 C -0.442262 59 C -0.651758 60 H 0.241992 61 H 0.283033 62 H 0.260701 63 H 0.328480 64 H 0.248929 65 H 0.209481 66 H 0.232751 67 H 0.208154 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ru -0.996815 2 P 0.727267 3 C -0.263130 4 N 0.177742 5 C 0.027245 6 C 0.034530 7 N 0.210240 8 C 0.164697 13 C 0.013161 14 C 0.032698 15 C 0.043292 16 C -0.067480 17 C 0.049867 18 C 0.065216 33 C -0.007558 34 C 0.010041 35 C -0.004073 36 C 0.041319 46 C 0.073418 47 C 0.101711 48 C 0.109992 50 C 0.081966 52 C 0.104020 56 C 0.021271 57 C 0.202077 58 C 0.048658 59 C -0.001372 Electronic spatial extent (au): = 9511.0312 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6908 Y= 3.4905 Z= 0.0239 Tot= 6.6761 Quadrupole moment (field-independent basis, Debye-Ang): XX= -152.5394 YY= -152.6969 ZZ= -177.4620 XY= -5.4459 XZ= -0.9438 YZ= 0.9227 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3600 YY= 8.2026 ZZ= -16.5626 XY= -5.4459 XZ= -0.9438 YZ= 0.9227 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -56.7703 YYY= 27.1607 ZZZ= -5.6603 XYY= -22.9034 XXY= 7.2263 XXZ= 3.7258 XZZ= -24.1733 YZZ= -15.7352 YYZ= 12.5067 XYZ= -15.8609 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5542.8859 YYYY= -3878.1000 ZZZZ= -2758.7909 XXXY= -27.2234 XXXZ= -37.3946 YYYX= -128.0988 YYYZ= 19.0907 ZZZX= 23.5737 ZZZY= -0.0987 XXYY= -1617.4509 XXZZ= -1352.7663 YYZZ= -1221.3843 XXYZ= -10.9302 YYXZ= 2.4763 ZZXY= -3.8367 N-N= 3.379400837688D+03 E-N=-1.007266137058D+04 KE= 1.370661575341D+03 1\1\GINC-NODE20\SP\RMN15\GenECP\C23H40N2P1Ru1(1+)\ACOOKSY\14-May-2020\ 0\\# mn15/genecp scrf=(cpcm,solvent=acetone)\\"iu110z-iuf19a.log"\\1,1 \Ru,0,-0.176345,-0.407263,1.022798\P,0,-1.488459,0.890318,-0.507057\C, 0,0.079484,0.983896,-1.425935\N,0,0.613378,1.424415,-2.590031\C,0,1.87 243,0.8722,-2.682145\C,0,2.074612,0.079197,-1.564709\N,0,0.939596,0.17 6814,-0.78817\C,0,-0.006346,2.33613,-3.543144\H,0,-1.060293,2.056782,- 3.68407\H,0,0.518707,2.254568,-4.504104\H,0,0.050663,3.37498,-3.181684 \H,0,2.522164,1.083893,-3.524541\C,0,-2.220573,2.608798,-0.275555\C,0, -3.058206,3.099371,-1.466398\C,0,-1.138005,3.64288,0.071463\C,0,-2.660 223,0.021369,-1.681145\C,0,-2.024633,-1.231545,-2.292584\C,0,-3.989197 ,-0.272198,-0.971809\H,0,-2.887805,2.48906,0.597107\H,0,-2.848149,0.74 246,-2.493283\H,0,-3.911802,2.444022,-1.68976\H,0,-2.441672,3.194142,- 2.375186\H,0,-3.455354,4.100306,-1.230364\H,0,-0.358947,3.678166,-0.70 9386\H,0,-1.602874,4.640677,0.130241\H,0,-0.653301,3.440093,1.034268\H ,0,-1.797568,-1.984787,-1.526328\H,0,-2.72779,-1.67791,-3.014898\H,0,- 1.088056,-0.995094,-2.822777\H,0,-4.466246,0.645845,-0.592242\H,0,-4.6 88732,-0.751256,-1.676599\H,0,-3.845703,-0.953436,-0.11816\C,0,3.25524 2,-0.820785,-1.278488\C,0,4.396252,-0.507273,-2.259241\C,0,3.750066,-0 .623045,0.161918\C,0,2.819586,-2.287474,-1.475959\H,0,5.259506,-1.1530 15,-2.035269\H,0,4.093089,-0.699531,-3.301884\H,0,4.718606,0.543235,-2 .171118\H,0,4.183784,0.381634,0.288399\H,0,4.531199,-1.366261,0.390526 \H,0,2.925088,-0.738255,0.87851\H,0,2.032075,-2.560904,-0.761593\H,0,3 .681625,-2.955082,-1.313117\H,0,2.440082,-2.450818,-2.498148\C,0,-1.49 8869,-2.259663,1.068876\C,0,-0.218227,-2.605596,0.57008\C,0,-1.342143, -1.724309,2.384086\H,0,-2.434539,-2.343072,0.524847\C,0,0.757282,-2.33 981,1.605802\H,0,-0.012183,-3.007449,-0.41839\C,0,0.054149,-1.815488,2 .722533\H,0,-2.138133,-1.373841,3.035363\H,0,1.823415,-2.538546,1.5515 82\H,0,0.494759,-1.508404,3.664158\C,0,-0.382619,1.19564,2.519861\C,0, 0.848493,1.398166,1.874888\C,0,2.204408,1.332881,2.551192\C,0,2.448991 ,0.227526,3.574543\H,0,2.983605,1.293902,1.777645\H,0,-1.253256,1.8097 65,2.28214\H,0,-0.393561,0.769012,3.52582\H,0,0.857767,2.108792,1.0442 7\H,0,2.333889,2.312399,3.052622\H,0,2.493073,-0.759133,3.089068\H,0,3 .408168,0.394689,4.089656\H,0,1.660087,0.203482,4.345052\\Version=ES64 L-G16RevB.01\State=1-A\HF=-1444.7242825\RMSD=1.675e-09\Dipole=-1.28556 16,1.2436784,-1.9233932\Quadrupole=1.5294203,-6.6589564,5.1295361,-4.7 229679,0.1266425,-8.5008636\PG=C01 [X(C23H40N2P1Ru1)]\\@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 1 days 12 hours 37 minutes 23.4 seconds. Elapsed time: 0 days 9 hours 9 minutes 27.6 seconds. File lengths (MBytes): RWF= 1165 Int= 0 D2E= 0 Chk= 120 Scr= 1 Normal termination of Gaussian 16 at Thu May 14 16:20:46 2020.