Entering Gaussian System, Link 0=/opt/acooksy/g16B01/g16/g16 Input=/home/acooksy/cooksy/doug_zip-butene/mn15_ccpvtz/endoZ_04-04b_TS.gjf Output=/home/acooksy/cooksy/doug_zip-butene/mn15_ccpvtz/endoZ_04-04b_TS.log Initial command: /opt/acooksy/g16B01/g16/l1.exe "/scratch/acooksy/gxx.24869/Gau-24873.inp" -scrdir="/scratch/acooksy/gxx.24869/" Entering Link 1 = /opt/acooksy/g16B01/g16/l1.exe PID= 24874. 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; ------------------ "iu220t-iuf23.log" ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 Ru -2.03003 -0.8337 -0.50396 P -0.64424 1.09363 -0.45216 C 1.02932 0.79205 0.24967 N 2.07735 1.65805 0.48378 C 3.14204 0.88641 0.89788 C 2.71567 -0.42443 0.8946 N 1.40786 -0.45992 0.48452 C 2.13694 3.11067 0.40761 H 1.70132 3.47311 -0.53212 H 3.19182 3.41421 0.43989 H 1.60807 3.57418 1.25461 H 4.09432 1.33915 1.15613 C -1.44599 2.47881 0.56129 C -1.21245 3.92507 0.09889 C -1.09162 2.33314 2.04978 C -0.19193 1.8735 -2.10439 C 0.74284 0.94626 -2.89158 C -1.37891 2.33348 -2.96423 H -2.51848 2.25097 0.43709 H 0.36969 2.7752 -1.8148 H -1.46879 4.08871 -0.95618 H -0.17351 4.24415 0.25262 H -1.85033 4.59069 0.70457 H -0.01354 2.48834 2.21644 H -1.63928 3.09235 2.63242 H -1.35161 1.34566 2.45474 H 0.24502 -0.01074 -3.1187 H 1.02002 1.42544 -3.84534 H 1.66457 0.722 -2.33304 H -2.18228 2.80544 -2.37913 H -1.02085 3.07432 -3.69777 H -1.8125 1.50087 -3.53276 C 3.46124 -1.68144 1.27542 C 4.92663 -1.35168 1.59189 C 2.79385 -2.30109 2.51954 C 3.39457 -2.68594 0.10967 H 5.46728 -2.27102 1.86726 H 5.42927 -0.90589 0.71733 H 5.00067 -0.64679 2.43707 H 2.83674 -1.60658 3.37497 H 3.31042 -3.23395 2.80046 H 1.73581 -2.53727 2.31816 H 2.347 -2.9226 -0.13927 H 3.90968 -3.62021 0.38791 H 3.87876 -2.27423 -0.79136 C -3.48774 0.05769 -1.96414 C -2.57655 -0.82941 -2.64825 C -4.24083 -0.71648 -1.04334 H -3.59759 1.1226 -2.13665 C -2.79403 -2.14583 -2.13348 H -1.88785 -0.56715 -3.44367 C -3.80989 -2.08294 -1.1347 H -4.9977 -0.33066 -0.36453 H -2.25313 -3.03888 -2.43765 H -4.20111 -2.92001 -0.56434 C -2.74806 -0.85552 1.61351 C -1.39322 -1.21074 1.55152 C -0.92142 -2.34236 0.77855 C -1.63228 -3.68121 0.76771 H -0.66225 -1.7532 -0.60151 H -3.01455 0.08181 2.10523 H -3.53258 -1.61352 1.57997 H -0.63107 -0.53074 1.92803 H 0.16912 -2.41348 0.80421 H -2.70926 -3.58072 0.95975 H -1.49448 -4.20068 -0.19285 H -1.19596 -4.31695 1.55723 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 -1.657230 -0.766418 0.045863 2 15 0 -0.374556 1.231656 0.034902 3 6 0 1.443689 0.952551 0.054944 4 7 0 2.492014 1.848104 0.101071 5 6 0 3.648051 1.110062 -0.038043 6 6 0 3.270826 -0.208746 -0.174246 7 7 0 1.902806 -0.282151 -0.119960 8 6 0 2.495147 3.287814 0.317110 9 1 0 1.754418 3.782936 -0.323505 10 1 0 3.490178 3.672878 0.057125 11 1 0 2.284180 3.531276 1.369809 12 1 0 4.622439 1.588496 -0.024709 13 6 0 -0.800504 2.319617 1.526045 14 6 0 -0.767930 3.842657 1.327766 15 6 0 0.050226 1.924024 2.743481 16 6 0 -0.536953 2.350793 -1.469700 17 6 0 0.083840 1.679020 -2.701196 18 6 0 -1.956470 2.858592 -1.764577 19 1 0 -1.845274 2.024570 1.723473 20 1 0 0.073754 3.227012 -1.202078 21 1 0 -1.376877 4.181629 0.479265 22 1 0 0.253948 4.218233 1.187921 23 1 0 -1.168413 4.320089 2.237965 24 1 0 1.116267 2.140453 2.567874 25 1 0 -0.275323 2.505429 3.621997 26 1 0 -0.035381 0.858023 2.994519 27 1 0 -0.444386 0.742506 -2.944484 28 1 0 0.004647 2.354827 -3.569018 29 1 0 1.145902 1.435522 -2.544450 30 1 0 -2.515774 3.135838 -0.858593 31 1 0 -1.888250 3.755232 -2.402163 32 1 0 -2.544991 2.114778 -2.316709 33 6 0 4.124842 -1.443412 -0.339192 34 6 0 5.602863 -1.050335 -0.470276 35 6 0 3.941213 -2.347092 0.896467 36 6 0 3.676641 -2.207996 -1.598941 37 1 0 6.222028 -1.953151 -0.592248 38 1 0 5.763177 -0.402116 -1.347969 39 1 0 5.952353 -0.516558 0.429521 40 1 0 4.265217 -1.828217 1.813930 41 1 0 4.539961 -3.266340 0.784822 42 1 0 2.883404 -2.634219 1.016423 43 1 0 2.612181 -2.485550 -1.526282 44 1 0 4.273110 -3.128245 -1.712865 45 1 0 3.811091 -1.589672 -2.501940 46 6 0 -3.546485 0.253710 -0.618706 47 6 0 -2.912823 -0.400673 -1.739188 48 6 0 -3.919707 -0.746768 0.316221 49 1 0 -3.728612 1.317740 -0.516002 50 6 0 -2.914550 -1.805393 -1.470845 51 1 0 -2.547264 0.069691 -2.645225 52 6 0 -3.522397 -2.026218 -0.199925 53 1 0 -4.401381 -0.567480 1.274529 54 1 0 -2.496430 -2.571535 -2.119565 55 1 0 -3.676503 -2.988642 0.278656 56 6 0 -1.596608 -1.257524 2.226420 57 6 0 -0.340953 -1.471398 1.640570 58 6 0 -0.145735 -2.387151 0.534259 59 6 0 -0.791897 -3.757387 0.480571 60 1 0 -0.391522 -1.523844 -0.695835 61 1 0 -1.693181 -0.459422 2.964719 62 1 0 -2.330257 -2.062304 2.298916 63 1 0 0.491967 -0.810526 1.874101 64 1 0 0.887236 -2.363812 0.177332 65 1 0 -1.737263 -3.792482 1.039053 66 1 0 -0.986041 -4.068856 -0.557130 67 1 0 -0.097594 -4.490807 0.925447 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2234263 0.1441629 0.1125409 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 3313.0343624721 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= 116974 LenP2D= 288587. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1432 RedAO= T EigKep= 5.60D-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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2636 1130. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1316 470. Error on total polarization charges = 0.01805 SCF Done: E(RMN15) = -1444.69964779 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0541 ********************************************************************** 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 -- -76.21886 -14.18508 -14.10791 -10.12834 -10.11295 Alpha occ. eigenvalues -- -10.10652 -10.10389 -10.10348 -10.09929 -10.09801 Alpha occ. eigenvalues -- -10.09611 -10.09386 -10.09134 -10.08966 -10.08905 Alpha occ. eigenvalues -- -10.08787 -10.08155 -10.07529 -10.06301 -10.06159 Alpha occ. eigenvalues -- -10.06147 -10.05836 -10.05698 -10.04491 -10.04480 Alpha occ. eigenvalues -- -10.04394 -6.43506 -4.79846 -4.79671 -4.79317 Alpha occ. eigenvalues -- -2.97746 -1.88038 -1.85928 -1.85245 -1.07793 Alpha occ. eigenvalues -- -0.96121 -0.94917 -0.88906 -0.87598 -0.86841 Alpha occ. eigenvalues -- -0.84648 -0.80242 -0.79822 -0.79122 -0.78767 Alpha occ. eigenvalues -- -0.77161 -0.74708 -0.74052 -0.73363 -0.73066 Alpha occ. eigenvalues -- -0.71647 -0.71016 -0.66611 -0.64615 -0.63269 Alpha occ. eigenvalues -- -0.61970 -0.61853 -0.61186 -0.60857 -0.60081 Alpha occ. eigenvalues -- -0.57477 -0.56689 -0.55371 -0.54369 -0.52786 Alpha occ. eigenvalues -- -0.51606 -0.51255 -0.50466 -0.50045 -0.49553 Alpha occ. eigenvalues -- -0.49523 -0.49041 -0.48688 -0.47964 -0.47475 Alpha occ. eigenvalues -- -0.47157 -0.46697 -0.46352 -0.45908 -0.45856 Alpha occ. eigenvalues -- -0.45657 -0.45275 -0.45213 -0.44685 -0.44479 Alpha occ. eigenvalues -- -0.43649 -0.43503 -0.43018 -0.42733 -0.42320 Alpha occ. eigenvalues -- -0.41843 -0.40738 -0.40609 -0.40149 -0.39792 Alpha occ. eigenvalues -- -0.39559 -0.39191 -0.37651 -0.37597 -0.37356 Alpha occ. eigenvalues -- -0.37152 -0.36012 -0.35889 -0.34451 -0.33704 Alpha occ. eigenvalues -- -0.32949 -0.32655 -0.31502 -0.28747 -0.27635 Alpha occ. eigenvalues -- -0.27422 Alpha virt. eigenvalues -- -0.03527 -0.02702 -0.00583 0.00289 0.02354 Alpha virt. eigenvalues -- 0.02587 0.02704 0.02812 0.03586 0.03997 Alpha virt. eigenvalues -- 0.04406 0.05293 0.05741 0.06150 0.06434 Alpha virt. eigenvalues -- 0.06612 0.06751 0.07158 0.08243 0.08566 Alpha virt. eigenvalues -- 0.08835 0.09249 0.09320 0.09833 0.10267 Alpha virt. eigenvalues -- 0.10594 0.11047 0.11395 0.11580 0.11675 Alpha virt. eigenvalues -- 0.11849 0.12192 0.12362 0.12786 0.12987 Alpha virt. eigenvalues -- 0.13631 0.13999 0.14181 0.14484 0.14978 Alpha virt. eigenvalues -- 0.15299 0.15465 0.15567 0.15829 0.16323 Alpha virt. eigenvalues -- 0.16719 0.16999 0.17304 0.17494 0.17736 Alpha virt. eigenvalues -- 0.18260 0.18321 0.18547 0.18768 0.19193 Alpha virt. eigenvalues -- 0.19339 0.19617 0.20155 0.20324 0.20449 Alpha virt. eigenvalues -- 0.20737 0.21161 0.21337 0.21681 0.21892 Alpha virt. eigenvalues -- 0.22029 0.22252 0.22581 0.23253 0.23280 Alpha virt. eigenvalues -- 0.23580 0.23867 0.24375 0.24713 0.24988 Alpha virt. eigenvalues -- 0.25393 0.25444 0.25923 0.26579 0.27097 Alpha virt. eigenvalues -- 0.27883 0.28151 0.28483 0.28739 0.29077 Alpha virt. eigenvalues -- 0.29548 0.29745 0.30283 0.30848 0.31380 Alpha virt. eigenvalues -- 0.31763 0.31886 0.32041 0.32896 0.33021 Alpha virt. eigenvalues -- 0.33177 0.33533 0.33934 0.34459 0.34752 Alpha virt. eigenvalues -- 0.35187 0.35584 0.36097 0.36316 0.36872 Alpha virt. eigenvalues -- 0.37012 0.37212 0.37628 0.38073 0.38400 Alpha virt. eigenvalues -- 0.38667 0.38711 0.38841 0.39318 0.39751 Alpha virt. eigenvalues -- 0.40250 0.40490 0.40763 0.41109 0.41537 Alpha virt. eigenvalues -- 0.41866 0.42513 0.42850 0.43223 0.43476 Alpha virt. eigenvalues -- 0.43702 0.44209 0.44252 0.44809 0.45314 Alpha virt. eigenvalues -- 0.45507 0.45947 0.46184 0.46700 0.46962 Alpha virt. eigenvalues -- 0.47143 0.47454 0.48065 0.48509 0.48835 Alpha virt. eigenvalues -- 0.49047 0.49434 0.49683 0.49792 0.50040 Alpha virt. eigenvalues -- 0.50054 0.50609 0.50803 0.51002 0.51261 Alpha virt. eigenvalues -- 0.51725 0.51794 0.51879 0.52121 0.52419 Alpha virt. eigenvalues -- 0.52732 0.53073 0.53183 0.53336 0.53801 Alpha virt. eigenvalues -- 0.53841 0.54113 0.54364 0.54490 0.54865 Alpha virt. eigenvalues -- 0.55079 0.55348 0.55567 0.56066 0.56186 Alpha virt. eigenvalues -- 0.56254 0.56450 0.56930 0.57240 0.57566 Alpha virt. eigenvalues -- 0.57748 0.58155 0.58483 0.59035 0.59273 Alpha virt. eigenvalues -- 0.59543 0.59705 0.60024 0.60157 0.60440 Alpha virt. eigenvalues -- 0.60810 0.61120 0.61303 0.61716 0.61986 Alpha virt. eigenvalues -- 0.62305 0.62647 0.63435 0.63669 0.64371 Alpha virt. eigenvalues -- 0.64443 0.64679 0.64926 0.65452 0.65798 Alpha virt. eigenvalues -- 0.66166 0.66733 0.66981 0.67870 0.68138 Alpha virt. eigenvalues -- 0.68683 0.68975 0.69430 0.69580 0.70254 Alpha virt. eigenvalues -- 0.70560 0.70825 0.71366 0.72232 0.72432 Alpha virt. eigenvalues -- 0.73057 0.73589 0.73915 0.74103 0.74755 Alpha virt. eigenvalues -- 0.75609 0.75876 0.76423 0.76705 0.76940 Alpha virt. eigenvalues -- 0.77638 0.77959 0.78527 0.78926 0.79635 Alpha virt. eigenvalues -- 0.80309 0.80578 0.80891 0.81085 0.81931 Alpha virt. eigenvalues -- 0.82313 0.82593 0.83031 0.83646 0.84149 Alpha virt. eigenvalues -- 0.84392 0.84977 0.85509 0.86028 0.86686 Alpha virt. eigenvalues -- 0.87043 0.87556 0.87864 0.88408 0.88529 Alpha virt. eigenvalues -- 0.88879 0.89768 0.90198 0.90249 0.90862 Alpha virt. eigenvalues -- 0.91165 0.91317 0.91601 0.92337 0.92416 Alpha virt. eigenvalues -- 0.92841 0.92910 0.93440 0.94366 0.94836 Alpha virt. eigenvalues -- 0.95108 0.95259 0.95800 0.96124 0.96768 Alpha virt. eigenvalues -- 0.96807 0.97275 0.97770 0.98062 0.98387 Alpha virt. eigenvalues -- 0.98585 0.98965 0.99204 0.99429 0.99846 Alpha virt. eigenvalues -- 1.00308 1.00637 1.00960 1.01532 1.01635 Alpha virt. eigenvalues -- 1.01955 1.02175 1.02339 1.03122 1.03273 Alpha virt. eigenvalues -- 1.03944 1.03976 1.04449 1.04825 1.05371 Alpha virt. eigenvalues -- 1.05858 1.05973 1.06292 1.06558 1.06790 Alpha virt. eigenvalues -- 1.07448 1.07921 1.08497 1.08789 1.09223 Alpha virt. eigenvalues -- 1.09424 1.09577 1.09643 1.10321 1.11028 Alpha virt. eigenvalues -- 1.11101 1.11385 1.11796 1.12526 1.12681 Alpha virt. eigenvalues -- 1.13295 1.13491 1.13753 1.13926 1.14258 Alpha virt. eigenvalues -- 1.14540 1.14658 1.14979 1.15425 1.16149 Alpha virt. eigenvalues -- 1.16190 1.16402 1.16873 1.16991 1.17738 Alpha virt. eigenvalues -- 1.17904 1.18006 1.18781 1.19009 1.19653 Alpha virt. eigenvalues -- 1.19954 1.20169 1.20415 1.20811 1.21315 Alpha virt. eigenvalues -- 1.21460 1.21763 1.22441 1.22633 1.22788 Alpha virt. eigenvalues -- 1.23229 1.23893 1.24337 1.24412 1.24801 Alpha virt. eigenvalues -- 1.25025 1.25106 1.25354 1.25882 1.26541 Alpha virt. eigenvalues -- 1.26655 1.27048 1.27344 1.27407 1.27728 Alpha virt. eigenvalues -- 1.28325 1.28592 1.28925 1.29405 1.29612 Alpha virt. eigenvalues -- 1.30093 1.30153 1.30756 1.30953 1.31274 Alpha virt. eigenvalues -- 1.31366 1.31732 1.31840 1.32335 1.32410 Alpha virt. eigenvalues -- 1.32914 1.33178 1.33415 1.33532 1.34153 Alpha virt. eigenvalues -- 1.34338 1.34748 1.35036 1.35358 1.35920 Alpha virt. eigenvalues -- 1.36017 1.36344 1.36702 1.37148 1.37537 Alpha virt. eigenvalues -- 1.37946 1.38026 1.38485 1.38946 1.39625 Alpha virt. eigenvalues -- 1.39738 1.40221 1.40552 1.41079 1.41336 Alpha virt. eigenvalues -- 1.41435 1.41673 1.42463 1.42693 1.43043 Alpha virt. eigenvalues -- 1.43202 1.43426 1.44350 1.44428 1.44860 Alpha virt. eigenvalues -- 1.45104 1.45545 1.45586 1.46633 1.46879 Alpha virt. eigenvalues -- 1.47072 1.47249 1.48040 1.48466 1.49016 Alpha virt. eigenvalues -- 1.49660 1.49835 1.50135 1.50350 1.51011 Alpha virt. eigenvalues -- 1.51337 1.52240 1.52436 1.52682 1.52756 Alpha virt. eigenvalues -- 1.52936 1.53537 1.54325 1.54504 1.55007 Alpha virt. eigenvalues -- 1.55574 1.55715 1.55886 1.56478 1.56721 Alpha virt. eigenvalues -- 1.57200 1.57826 1.58178 1.58428 1.58599 Alpha virt. eigenvalues -- 1.58868 1.59121 1.59443 1.60031 1.60292 Alpha virt. eigenvalues -- 1.60711 1.61023 1.62142 1.62580 1.63397 Alpha virt. eigenvalues -- 1.63574 1.64096 1.64794 1.64946 1.65539 Alpha virt. eigenvalues -- 1.66015 1.66411 1.66819 1.67307 1.67549 Alpha virt. eigenvalues -- 1.68266 1.68632 1.69210 1.69540 1.70346 Alpha virt. eigenvalues -- 1.70833 1.71234 1.71689 1.72268 1.73188 Alpha virt. eigenvalues -- 1.73849 1.74231 1.74434 1.74876 1.75293 Alpha virt. eigenvalues -- 1.76065 1.76903 1.77153 1.78592 1.79419 Alpha virt. eigenvalues -- 1.80058 1.80564 1.81581 1.82071 1.82411 Alpha virt. eigenvalues -- 1.83212 1.84020 1.84824 1.85012 1.85983 Alpha virt. eigenvalues -- 1.86294 1.87096 1.88250 1.88502 1.89157 Alpha virt. eigenvalues -- 1.89338 1.90061 1.91005 1.91796 1.93278 Alpha virt. eigenvalues -- 1.94370 1.95113 1.96499 1.97162 1.98155 Alpha virt. eigenvalues -- 1.99040 1.99491 2.00274 2.00890 2.01377 Alpha virt. eigenvalues -- 2.03307 2.04440 2.05879 2.06769 2.08053 Alpha virt. eigenvalues -- 2.08948 2.09386 2.10092 2.14120 2.15438 Alpha virt. eigenvalues -- 2.16660 2.17643 2.20844 2.21807 2.22543 Alpha virt. eigenvalues -- 2.23188 2.23562 2.24964 2.25938 2.26322 Alpha virt. eigenvalues -- 2.27256 2.28856 2.29542 2.30121 2.31059 Alpha virt. eigenvalues -- 2.31320 2.31925 2.32764 2.33360 2.33817 Alpha virt. eigenvalues -- 2.34230 2.34687 2.35170 2.35932 2.37189 Alpha virt. eigenvalues -- 2.37660 2.38263 2.39021 2.39652 2.40220 Alpha virt. eigenvalues -- 2.40616 2.40874 2.41208 2.42306 2.42803 Alpha virt. eigenvalues -- 2.43452 2.44425 2.45143 2.45494 2.45873 Alpha virt. eigenvalues -- 2.46488 2.46823 2.47658 2.48094 2.48572 Alpha virt. eigenvalues -- 2.48817 2.49997 2.50461 2.51008 2.51803 Alpha virt. eigenvalues -- 2.51969 2.52493 2.52871 2.53133 2.53547 Alpha virt. eigenvalues -- 2.53978 2.54184 2.54746 2.55338 2.55455 Alpha virt. eigenvalues -- 2.56054 2.56262 2.56855 2.56909 2.57329 Alpha virt. eigenvalues -- 2.57490 2.58464 2.58831 2.59103 2.59803 Alpha virt. eigenvalues -- 2.60155 2.60619 2.60967 2.61612 2.61875 Alpha virt. eigenvalues -- 2.63027 2.63170 2.63386 2.63873 2.64571 Alpha virt. eigenvalues -- 2.64853 2.64916 2.65444 2.66056 2.66506 Alpha virt. eigenvalues -- 2.66640 2.67090 2.67597 2.68251 2.68323 Alpha virt. eigenvalues -- 2.68615 2.69224 2.69790 2.70056 2.70143 Alpha virt. eigenvalues -- 2.70625 2.71127 2.71579 2.71862 2.72111 Alpha virt. eigenvalues -- 2.72803 2.73321 2.73469 2.73577 2.73840 Alpha virt. eigenvalues -- 2.73971 2.74568 2.74737 2.74928 2.75331 Alpha virt. eigenvalues -- 2.75818 2.76034 2.76710 2.76926 2.77460 Alpha virt. eigenvalues -- 2.77835 2.78014 2.78430 2.78767 2.78980 Alpha virt. eigenvalues -- 2.79291 2.79626 2.80058 2.80798 2.81049 Alpha virt. eigenvalues -- 2.81304 2.81719 2.81795 2.82339 2.82793 Alpha virt. eigenvalues -- 2.83357 2.83931 2.84057 2.84487 2.85150 Alpha virt. eigenvalues -- 2.85494 2.85886 2.86386 2.86516 2.86744 Alpha virt. eigenvalues -- 2.87707 2.87969 2.88140 2.88366 2.88871 Alpha virt. eigenvalues -- 2.89148 2.89684 2.90202 2.90421 2.91027 Alpha virt. eigenvalues -- 2.91446 2.91588 2.91700 2.92186 2.92717 Alpha virt. eigenvalues -- 2.93157 2.93343 2.93690 2.93981 2.94222 Alpha virt. eigenvalues -- 2.94682 2.94906 2.95410 2.95849 2.96075 Alpha virt. eigenvalues -- 2.96217 2.96594 2.97018 2.97161 2.97460 Alpha virt. eigenvalues -- 2.97953 2.98471 2.98633 2.98873 2.99439 Alpha virt. eigenvalues -- 2.99645 2.99823 3.00022 3.00476 3.00670 Alpha virt. eigenvalues -- 3.00977 3.01151 3.01416 3.01925 3.02313 Alpha virt. eigenvalues -- 3.02610 3.02896 3.03117 3.03347 3.03799 Alpha virt. eigenvalues -- 3.04158 3.04526 3.04797 3.04940 3.05604 Alpha virt. eigenvalues -- 3.05677 3.06114 3.06175 3.06373 3.06731 Alpha virt. eigenvalues -- 3.07204 3.07766 3.08149 3.08360 3.08712 Alpha virt. eigenvalues -- 3.09123 3.09223 3.09510 3.09819 3.10505 Alpha virt. eigenvalues -- 3.10915 3.11003 3.11321 3.11495 3.11993 Alpha virt. eigenvalues -- 3.12539 3.13113 3.13193 3.13681 3.13770 Alpha virt. eigenvalues -- 3.13878 3.14269 3.14802 3.15102 3.15199 Alpha virt. eigenvalues -- 3.16038 3.16376 3.16732 3.17117 3.17378 Alpha virt. eigenvalues -- 3.17542 3.18373 3.18750 3.19086 3.19581 Alpha virt. eigenvalues -- 3.19922 3.20049 3.20185 3.21158 3.21486 Alpha virt. eigenvalues -- 3.21905 3.22212 3.22620 3.23184 3.23655 Alpha virt. eigenvalues -- 3.23775 3.24000 3.24535 3.24683 3.25172 Alpha virt. eigenvalues -- 3.25611 3.25814 3.26272 3.26921 3.27008 Alpha virt. eigenvalues -- 3.27425 3.27680 3.27907 3.28367 3.28746 Alpha virt. eigenvalues -- 3.28826 3.29518 3.30263 3.30411 3.30946 Alpha virt. eigenvalues -- 3.31030 3.31492 3.31619 3.31937 3.32362 Alpha virt. eigenvalues -- 3.32751 3.32838 3.33510 3.33902 3.34102 Alpha virt. eigenvalues -- 3.34406 3.34519 3.34841 3.35445 3.35834 Alpha virt. eigenvalues -- 3.36147 3.36414 3.36534 3.37119 3.37362 Alpha virt. eigenvalues -- 3.37647 3.38010 3.38116 3.38454 3.38727 Alpha virt. eigenvalues -- 3.39006 3.39319 3.39709 3.40032 3.40612 Alpha virt. eigenvalues -- 3.41182 3.41460 3.41633 3.41842 3.42024 Alpha virt. eigenvalues -- 3.42367 3.42751 3.42890 3.43436 3.43607 Alpha virt. eigenvalues -- 3.44270 3.44447 3.44694 3.45286 3.45415 Alpha virt. eigenvalues -- 3.45718 3.46067 3.46429 3.46775 3.47140 Alpha virt. eigenvalues -- 3.47309 3.47822 3.48477 3.48726 3.49300 Alpha virt. eigenvalues -- 3.49345 3.50156 3.50218 3.50727 3.51148 Alpha virt. eigenvalues -- 3.51322 3.51798 3.52590 3.53124 3.53333 Alpha virt. eigenvalues -- 3.54046 3.54454 3.54870 3.55116 3.55319 Alpha virt. eigenvalues -- 3.55827 3.56040 3.56574 3.56964 3.57506 Alpha virt. eigenvalues -- 3.57942 3.58168 3.58672 3.59195 3.59961 Alpha virt. eigenvalues -- 3.60222 3.60480 3.61340 3.61746 3.62490 Alpha virt. eigenvalues -- 3.62702 3.62968 3.63309 3.63801 3.64145 Alpha virt. eigenvalues -- 3.65042 3.65224 3.65343 3.65636 3.66568 Alpha virt. eigenvalues -- 3.67257 3.67309 3.67942 3.68739 3.68967 Alpha virt. eigenvalues -- 3.69273 3.70004 3.70679 3.70985 3.71953 Alpha virt. eigenvalues -- 3.72620 3.72984 3.73124 3.73256 3.73380 Alpha virt. eigenvalues -- 3.74123 3.74792 3.75001 3.75603 3.75938 Alpha virt. eigenvalues -- 3.76170 3.76885 3.77421 3.77469 3.78031 Alpha virt. eigenvalues -- 3.78503 3.79077 3.79252 3.80333 3.80780 Alpha virt. eigenvalues -- 3.80955 3.81332 3.81629 3.82160 3.82395 Alpha virt. eigenvalues -- 3.82761 3.83188 3.83757 3.83985 3.84261 Alpha virt. eigenvalues -- 3.84887 3.85128 3.85919 3.85982 3.86361 Alpha virt. eigenvalues -- 3.87053 3.87336 3.87878 3.88282 3.88417 Alpha virt. eigenvalues -- 3.88824 3.89039 3.89772 3.90395 3.90551 Alpha virt. eigenvalues -- 3.91235 3.91546 3.92029 3.92324 3.93007 Alpha virt. eigenvalues -- 3.93417 3.93494 3.93711 3.94033 3.94406 Alpha virt. eigenvalues -- 3.95000 3.95151 3.95381 3.95840 3.96834 Alpha virt. eigenvalues -- 3.96992 3.97597 3.97810 3.98708 3.98730 Alpha virt. eigenvalues -- 3.98896 3.99907 4.00283 4.00295 4.00673 Alpha virt. eigenvalues -- 4.00914 4.01426 4.01628 4.02063 4.02219 Alpha virt. eigenvalues -- 4.02567 4.03007 4.03473 4.03745 4.04209 Alpha virt. eigenvalues -- 4.04403 4.05327 4.05413 4.05508 4.05720 Alpha virt. eigenvalues -- 4.06052 4.06298 4.06540 4.06960 4.07462 Alpha virt. eigenvalues -- 4.07657 4.07847 4.08139 4.08321 4.08553 Alpha virt. eigenvalues -- 4.09252 4.09386 4.10293 4.10474 4.10623 Alpha virt. eigenvalues -- 4.10836 4.11348 4.11838 4.12335 4.12613 Alpha virt. eigenvalues -- 4.13117 4.13248 4.13575 4.13880 4.13927 Alpha virt. eigenvalues -- 4.14253 4.14667 4.14841 4.15094 4.15341 Alpha virt. eigenvalues -- 4.15819 4.15934 4.16417 4.16720 4.17141 Alpha virt. eigenvalues -- 4.17620 4.17636 4.18512 4.18580 4.18920 Alpha virt. eigenvalues -- 4.19348 4.19461 4.20398 4.20491 4.21065 Alpha virt. eigenvalues -- 4.21575 4.21678 4.22017 4.22466 4.22524 Alpha virt. eigenvalues -- 4.23131 4.23310 4.23621 4.23950 4.24945 Alpha virt. eigenvalues -- 4.25290 4.25518 4.26267 4.26629 4.27415 Alpha virt. eigenvalues -- 4.28033 4.28353 4.28840 4.29028 4.29465 Alpha virt. eigenvalues -- 4.30263 4.30774 4.30979 4.31465 4.31616 Alpha virt. eigenvalues -- 4.32213 4.32895 4.33413 4.33785 4.33907 Alpha virt. eigenvalues -- 4.35177 4.35392 4.36122 4.36302 4.37091 Alpha virt. eigenvalues -- 4.37724 4.37791 4.38772 4.38957 4.39633 Alpha virt. eigenvalues -- 4.40126 4.41075 4.41128 4.41776 4.42694 Alpha virt. eigenvalues -- 4.43253 4.43426 4.44280 4.45059 4.45558 Alpha virt. eigenvalues -- 4.46286 4.47892 4.48087 4.49296 4.49772 Alpha virt. eigenvalues -- 4.50391 4.50636 4.51118 4.51385 4.52043 Alpha virt. eigenvalues -- 4.52650 4.53298 4.53847 4.54228 4.54790 Alpha virt. eigenvalues -- 4.55869 4.56317 4.56546 4.57050 4.58357 Alpha virt. eigenvalues -- 4.58942 4.60170 4.60650 4.61683 4.62483 Alpha virt. eigenvalues -- 4.63206 4.63423 4.64117 4.65229 4.65450 Alpha virt. eigenvalues -- 4.65717 4.66389 4.66692 4.67186 4.67879 Alpha virt. eigenvalues -- 4.67976 4.68473 4.69175 4.69621 4.70051 Alpha virt. eigenvalues -- 4.70550 4.70929 4.71171 4.71593 4.72189 Alpha virt. eigenvalues -- 4.72440 4.72729 4.74121 4.74183 4.74577 Alpha virt. eigenvalues -- 4.75044 4.75696 4.75934 4.76692 4.76764 Alpha virt. eigenvalues -- 4.76975 4.77594 4.78122 4.79137 4.79558 Alpha virt. eigenvalues -- 4.79730 4.81452 4.81716 4.82818 4.82883 Alpha virt. eigenvalues -- 4.83380 4.84219 4.84406 4.84967 4.85626 Alpha virt. eigenvalues -- 4.86249 4.86674 4.86909 4.87674 4.87952 Alpha virt. eigenvalues -- 4.88546 4.88792 4.89705 4.90145 4.90575 Alpha virt. eigenvalues -- 4.90857 4.91268 4.91702 4.92878 4.93340 Alpha virt. eigenvalues -- 4.93957 4.94589 4.94781 4.95409 4.96206 Alpha virt. eigenvalues -- 4.97169 4.97409 4.97903 4.99024 4.99574 Alpha virt. eigenvalues -- 4.99757 5.00055 5.00340 5.00884 5.01702 Alpha virt. eigenvalues -- 5.01840 5.02142 5.02501 5.03688 5.04458 Alpha virt. eigenvalues -- 5.04868 5.05103 5.05562 5.06035 5.06795 Alpha virt. eigenvalues -- 5.07415 5.07959 5.08242 5.08872 5.09534 Alpha virt. eigenvalues -- 5.10279 5.10927 5.11243 5.11672 5.11828 Alpha virt. eigenvalues -- 5.12390 5.12713 5.12941 5.13830 5.14263 Alpha virt. eigenvalues -- 5.15268 5.15430 5.16276 5.16457 5.16827 Alpha virt. eigenvalues -- 5.17218 5.18082 5.18902 5.19571 5.19958 Alpha virt. eigenvalues -- 5.20630 5.21373 5.22079 5.22168 5.23044 Alpha virt. eigenvalues -- 5.23466 5.23898 5.24166 5.24561 5.24859 Alpha virt. eigenvalues -- 5.25840 5.26234 5.26730 5.26826 5.27861 Alpha virt. eigenvalues -- 5.28143 5.28219 5.28776 5.29537 5.30168 Alpha virt. eigenvalues -- 5.30742 5.31074 5.31367 5.32007 5.33235 Alpha virt. eigenvalues -- 5.33521 5.33981 5.34968 5.35197 5.35318 Alpha virt. eigenvalues -- 5.36213 5.37567 5.38724 5.39669 5.40518 Alpha virt. eigenvalues -- 5.42068 5.43293 5.44329 5.45634 5.46792 Alpha virt. eigenvalues -- 5.47666 5.48457 5.50299 5.52419 5.59464 Alpha virt. eigenvalues -- 5.60028 5.62242 5.63124 5.65699 5.66914 Alpha virt. eigenvalues -- 5.68650 5.69773 5.70919 5.72295 5.73155 Alpha virt. eigenvalues -- 5.73842 5.74340 5.74865 5.75554 5.75825 Alpha virt. eigenvalues -- 5.76100 5.76578 5.77292 5.77899 5.79319 Alpha virt. eigenvalues -- 5.79574 5.80495 5.81981 5.82698 5.83474 Alpha virt. eigenvalues -- 5.83679 5.84850 5.87157 5.89491 5.90662 Alpha virt. eigenvalues -- 5.92516 6.04828 6.10105 6.14712 6.18670 Alpha virt. eigenvalues -- 6.22459 6.24620 6.25320 6.40941 6.93258 Alpha virt. eigenvalues -- 9.12209 9.74120 10.28131 10.90679 11.05673 Alpha virt. eigenvalues -- 11.19062 11.44663 11.89997 11.96786 12.19084 Alpha virt. eigenvalues -- 12.37079 12.56733 12.82305 12.90496 12.95107 Alpha virt. eigenvalues -- 12.95910 12.98451 13.01635 13.06427 13.12558 Alpha virt. eigenvalues -- 13.15736 13.20224 13.22562 13.32686 13.33765 Alpha virt. eigenvalues -- 41.41536 Condensed to atoms (all electrons): Mulliken charges: 1 1 Ru -1.262769 2 P 0.757824 3 C -0.281752 4 N 0.161081 5 C -0.316250 6 C 0.037835 7 N -0.072339 8 C -0.564703 9 H 0.229713 10 H 0.236818 11 H 0.220374 12 H 0.295345 13 C -0.322133 14 C -0.663608 15 C -0.690303 16 C -0.370154 17 C -0.641050 18 C -0.724672 19 H 0.353382 20 H 0.350402 21 H 0.231043 22 H 0.244379 23 H 0.229496 24 H 0.243741 25 H 0.236604 26 H 0.242894 27 H 0.230776 28 H 0.234331 29 H 0.226746 30 H 0.229067 31 H 0.260958 32 H 0.256417 33 C -0.017752 34 C -0.665446 35 C -0.616465 36 C -0.622169 37 H 0.220443 38 H 0.222900 39 H 0.219860 40 H 0.217944 41 H 0.218630 42 H 0.221983 43 H 0.229902 44 H 0.217068 45 H 0.215554 46 C -0.191080 47 C -0.229575 48 C -0.219078 49 H 0.322800 50 C -0.209442 51 H 0.310892 52 C -0.244240 53 H 0.319962 54 H 0.310538 55 H 0.327976 56 C -0.463721 57 C -0.143945 58 C -0.043034 59 C -0.660818 60 H 0.326240 61 H 0.276913 62 H 0.294299 63 H 0.307102 64 H 0.255225 65 H 0.214511 66 H 0.236047 67 H 0.240477 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ru -1.262769 2 P 0.757824 3 C -0.281752 4 N 0.161081 5 C -0.020906 6 C 0.037835 7 N -0.072339 8 C 0.122203 13 C 0.031249 14 C 0.041311 15 C 0.032937 16 C -0.019752 17 C 0.050802 18 C 0.021771 33 C -0.017752 34 C -0.002242 35 C 0.042092 36 C 0.040355 46 C 0.131720 47 C 0.081318 48 C 0.100884 50 C 0.101095 52 C 0.083736 56 C 0.107491 57 C 0.163157 58 C 0.538432 59 C 0.030216 Electronic spatial extent (au): = 10438.9330 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3195 Y= 3.2731 Z= 1.1713 Tot= 4.8067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -152.5684 YY= -149.3978 ZZ= -177.5990 XY= 12.8057 XZ= -1.6704 YZ= 0.2544 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2867 YY= 10.4573 ZZ= -17.7439 XY= 12.8057 XZ= -1.6704 YZ= 0.2544 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -58.2652 YYY= 2.8796 ZZZ= 4.1542 XYY= -21.6319 XXY= 6.2507 XXZ= 18.1677 XZZ= -54.0373 YZZ= 5.5007 YYZ= 1.8852 XYZ= 7.9577 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7289.1356 YYYY= -4373.4253 ZZZZ= -2023.9533 XXXY= 197.0829 XXXZ= -107.1337 YYYX= 221.0809 YYYZ= 3.3995 ZZZX= -5.3492 ZZZY= 15.6311 XXYY= -1845.4102 XXZZ= -1617.8104 YYZZ= -1078.9147 XXYZ= -10.7432 YYXZ= 3.1647 ZZXY= 36.4640 N-N= 3.313034362472D+03 E-N=-9.940081578582D+03 KE= 1.370542418772D+03 1\1\GINC-NODE12\SP\RMN15\GenECP\C23H40N2P1Ru1(1+)\ACOOKSY\15-May-2020\ 0\\# mn15/genecp scrf=(cpcm,solvent=acetone)\\"iu220t-iuf23.log"\\1,1\ Ru,0,-2.030032,-0.833697,-0.503957\P,0,-0.644243,1.093627,-0.452159\C, 0,1.029319,0.792051,0.249665\N,0,2.077347,1.658051,0.483781\C,0,3.1420 39,0.886407,0.897879\C,0,2.715672,-0.424434,0.894603\N,0,1.407855,-0.4 59917,0.484521\C,0,2.136938,3.110667,0.407609\H,0,1.701322,3.473111,-0 .532118\H,0,3.191819,3.414208,0.439893\H,0,1.608066,3.574184,1.254605\ H,0,4.09432,1.339151,1.156126\C,0,-1.445991,2.478805,0.561291\C,0,-1.2 12449,3.925067,0.098892\C,0,-1.091619,2.33314,2.049776\C,0,-0.191928,1 .873504,-2.10439\C,0,0.742844,0.946259,-2.891578\C,0,-1.378912,2.33348 ,-2.964234\H,0,-2.518484,2.250973,0.437092\H,0,0.369693,2.775203,-1.81 4796\H,0,-1.46879,4.088711,-0.956183\H,0,-0.173507,4.244152,0.25262\H, 0,-1.850329,4.59069,0.70457\H,0,-0.013537,2.488341,2.216435\H,0,-1.639 278,3.092353,2.632415\H,0,-1.35161,1.345662,2.454744\H,0,0.24502,-0.01 0743,-3.118704\H,0,1.020023,1.425441,-3.845338\H,0,1.664569,0.722004,- 2.333035\H,0,-2.18228,2.805437,-2.379127\H,0,-1.02085,3.074322,-3.6977 72\H,0,-1.812496,1.500865,-3.532761\C,0,3.461243,-1.681436,1.27542\C,0 ,4.926626,-1.35168,1.591886\C,0,2.793852,-2.301093,2.519536\C,0,3.3945 73,-2.685943,0.109674\H,0,5.467278,-2.271018,1.867259\H,0,5.429269,-0. 905889,0.717327\H,0,5.000671,-0.646788,2.437072\H,0,2.836737,-1.606583 ,3.374968\H,0,3.310421,-3.233947,2.800464\H,0,1.735806,-2.537266,2.318 16\H,0,2.347,-2.9226,-0.139273\H,0,3.909679,-3.620214,0.387912\H,0,3.8 78761,-2.274232,-0.791361\C,0,-3.487738,0.057686,-1.964138\C,0,-2.5765 46,-0.829413,-2.64825\C,0,-4.240825,-0.716483,-1.043344\H,0,-3.59759,1 .122604,-2.136647\C,0,-2.794033,-2.145831,-2.133476\H,0,-1.887851,-0.5 67152,-3.443673\C,0,-3.809894,-2.08294,-1.134702\H,0,-4.997704,-0.3306 58,-0.364534\H,0,-2.253134,-3.038884,-2.437647\H,0,-4.201111,-2.920012 ,-0.564343\C,0,-2.748062,-0.855516,1.613506\C,0,-1.393218,-1.210742,1. 551518\C,0,-0.921415,-2.342361,0.77855\C,0,-1.632279,-3.681207,0.76771 4\H,0,-0.662251,-1.753199,-0.601509\H,0,-3.014547,0.081807,2.105228\H, 0,-3.532582,-1.613521,1.579971\H,0,-0.631065,-0.530737,1.928029\H,0,0. 169115,-2.413477,0.804213\H,0,-2.709255,-3.580719,0.959746\H,0,-1.4944 78,-4.200682,-0.192851\H,0,-1.195962,-4.316948,1.557231\\Version=ES64L -G16RevB.01\State=1-A\HF=-1444.6996478\RMSD=4.332e-09\Dipole=-1.263890 7,1.3793963,-0.2758775\Quadrupole=5.7161887,6.5933341,-12.3095228,9.92 1059,3.3758394,-0.6911969\PG=C01 [X(C23H40N2P1Ru1)]\\@ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 1 days 22 hours 2 minutes 48.1 seconds. Elapsed time: 0 days 11 hours 33 minutes 42.9 seconds. File lengths (MBytes): RWF= 1174 Int= 0 D2E= 0 Chk= 120 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 03:42:26 2020.