Entering Gaussian System, Link 0=/opt/acooksy/g16B01/g16/g16 Input=/home/acooksy/cooksy/doug_zip-butene/mn15_ccpvtz/exoE_Ru1-Ru1b_TS.gjf Output=/home/acooksy/cooksy/doug_zip-butene/mn15_ccpvtz/exoE_Ru1-Ru1b_TS.log Initial command: /opt/acooksy/g16B01/g16/l1.exe "/scratch/acooksy/gxx.21178/Gau-21182.inp" -scrdir="/scratch/acooksy/gxx.21178/" Entering Link 1 = /opt/acooksy/g16B01/g16/l1.exe PID= 21183. 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 12-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; ------------- exo-E pathway ------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 Ru -0.45332 -0.83156 1.41577 P -1.70136 0.39053 -0.20138 C -2.42175 2.12861 -0.03669 C -1.32766 3.20595 -0.09358 C -3.52696 2.45899 -1.04996 C -2.84599 -0.53985 -1.3578 C -4.09184 -1.00582 -0.58992 C -2.10702 -1.69117 -2.05154 C -0.11021 0.45233 -1.07578 7 0.75788 -0.30931 -0.39392 C 1.90218 -0.4139 -1.16141 C 1.68558 0.31945 -2.31807 7 0.4192 0.85134 -2.25477 C 3.15946 -1.2069 -0.84688 C 2.84206 -2.38692 0.0774 C 3.74522 -1.74588 -2.16797 C 4.228 -0.31722 -0.17552 C -0.2327 1.66593 -3.27044 C -0.20306 -3.10329 1.33207 C -1.58542 -2.80053 1.31255 C -1.90154 -2.05996 2.50912 C -0.69224 -1.95795 3.27081 C 0.36839 -2.58372 2.54008 H -2.86319 2.12599 0.975 H -1.78787 4.19233 0.08136 H -0.85148 3.22765 -1.08704 H -0.54019 3.06126 0.65684 H -3.13514 2.47582 -2.08131 H -3.91728 3.4663 -0.83077 H -4.36929 1.75415 -1.01237 H -3.16093 0.18331 -2.12647 H -4.62311 -0.16546 -0.11402 H -3.82971 -1.72476 0.20062 H -4.79218 -1.49878 -1.28419 H -1.33119 -1.31543 -2.73707 H -1.61445 -2.35453 -1.32545 H -2.82582 -2.28778 -2.63712 H 2.32892 0.49057 -3.17461 H 2.15699 -3.09533 -0.4145 H 3.77401 -2.92084 0.32168 H 2.37956 -2.03192 1.00779 H 3.00534 -2.35588 -2.71141 H 4.07763 -0.92639 -2.82629 H 4.62436 -2.37207 -1.94817 H 5.18503 -0.86342 -0.14199 H 4.38067 0.61842 -0.73723 H 3.95268 -0.06831 0.85984 H -0.1235 1.18779 -4.25504 H -1.29928 1.74858 -3.02245 H 0.21075 2.67336 -3.30079 H 0.34092 -3.6127 0.54214 H -2.28309 -3.09031 0.53409 H -2.8839 -1.70957 2.81511 H -0.58983 -1.46211 4.23374 H 1.40025 -2.6847 2.86325 C -0.60868 0.96083 2.69856 C 0.75614 0.68425 2.5118 C 1.64795 1.62436 1.73592 H -1.12735 0.65244 3.60903 H -1.0406 1.83719 2.21631 H 1.27122 0.11702 3.29513 H 1.12423 1.99239 0.84108 H 2.53239 1.08895 1.37019 C 2.0838 2.80951 2.61118 H 2.76593 3.47753 2.05931 H 2.60767 2.45962 3.51703 H 1.20834 3.39656 2.93758 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 -0.115173 -1.344777 0.082357 2 15 0 -1.690979 0.434163 -0.053660 3 6 0 -2.814119 1.093557 1.314092 4 6 0 -2.025668 1.896241 2.360493 5 6 0 -4.005946 1.923151 0.815398 6 6 0 -2.612879 0.709664 -1.662164 7 6 0 -3.672226 -0.386964 -1.846864 8 6 0 -1.638679 0.803592 -2.843268 9 6 0 -0.201105 1.464392 -0.191729 10 7 0 0.855450 0.642176 -0.270701 11 6 0 1.958523 1.419615 -0.567733 12 6 0 1.520700 2.732454 -0.653456 13 7 0 0.165324 2.745816 -0.422357 14 6 0 3.385005 0.952446 -0.803182 15 6 0 3.408015 -0.493952 -1.308018 16 6 0 4.033759 1.865797 -1.863280 17 6 0 4.224222 1.045927 0.489493 18 6 0 -0.708401 3.910374 -0.445064 19 6 0 0.689005 -2.433499 -1.761106 20 6 0 -0.724864 -2.492082 -1.783407 21 6 0 -1.167763 -3.149492 -0.578506 22 6 0 0.007246 -3.523601 0.151137 23 6 0 1.160485 -3.066442 -0.564078 24 1 0 -3.200675 0.175760 1.790140 25 1 0 -2.709565 2.193968 3.172279 26 1 0 -1.609525 2.814871 1.916494 27 1 0 -1.197931 1.329436 2.805193 28 1 0 -3.671729 2.856377 0.330768 29 1 0 -4.625662 2.207006 1.681686 30 1 0 -4.644216 1.376190 0.107467 31 1 0 -3.127998 1.677715 -1.559579 32 1 0 -4.376660 -0.428800 -1.000128 33 1 0 -3.208405 -1.379946 -1.943738 34 1 0 -4.254748 -0.189105 -2.761752 35 1 0 -1.008478 1.704177 -2.773647 36 1 0 -0.968228 -0.067254 -2.887854 37 1 0 -2.208980 0.853121 -3.785518 38 1 0 2.066844 3.644584 -0.869263 39 1 0 2.901887 -0.575712 -2.282839 40 1 0 4.452418 -0.821023 -1.432644 41 1 0 2.908885 -1.158682 -0.590683 42 1 0 3.448060 1.869614 -2.796972 43 1 0 4.125496 2.902985 -1.500955 44 1 0 5.049045 1.501351 -2.086168 45 1 0 5.287617 0.891909 0.242840 46 1 0 4.116932 2.033614 0.966142 47 1 0 3.936772 0.269619 1.213686 48 1 0 -0.522672 4.495061 -1.358090 49 1 0 -1.751340 3.566607 -0.439088 50 1 0 -0.531147 4.543495 0.438238 51 1 0 1.310969 -1.953376 -2.510801 52 1 0 -1.358693 -2.116353 -2.579533 53 1 0 -2.193529 -3.385660 -0.307445 54 1 0 0.021033 -4.044960 1.105905 55 1 0 2.196959 -3.213291 -0.275058 56 6 0 -0.660827 -1.490583 2.218562 57 6 0 0.721401 -1.249575 2.144600 58 6 0 1.319828 0.044181 2.643799 59 1 0 -1.050031 -2.498955 2.376018 60 1 0 -1.315945 -0.699635 2.582343 61 1 0 1.391983 -2.113391 2.213917 62 1 0 0.686054 0.893972 2.349446 63 1 0 2.294507 0.215601 2.171276 64 6 0 1.481311 0.016769 4.171473 65 1 0 1.953383 0.944769 4.534892 66 1 0 2.111154 -0.832567 4.486669 67 1 0 0.500914 -0.093116 4.665793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1929355 0.1700292 0.1449252 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 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 7 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 7 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 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 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 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 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 1 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 6 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 3373.1017188555 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= 119382 LenP2D= 295356. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1432 RedAO= T EigKep= 5.90D-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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3656 1470. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 921. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3663 1516. Error on total polarization charges = 0.01815 SCF Done: E(RMN15) = -1444.72265647 A.U. after 16 cycles NFock= 16 Conv=0.54D-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 -- -76.21998 -14.20013 -14.15409 -10.13975 -10.11414 Alpha occ. eigenvalues -- -10.10526 -10.10312 -10.09484 -10.09402 -10.09357 Alpha occ. eigenvalues -- -10.09176 -10.09099 -10.08933 -10.08565 -10.08534 Alpha occ. eigenvalues -- -10.07300 -10.06725 -10.06364 -10.06320 -10.06201 Alpha occ. eigenvalues -- -10.05999 -10.05466 -10.04910 -10.04863 -10.04666 Alpha occ. eigenvalues -- -10.04586 -6.43747 -4.80142 -4.79870 -4.79505 Alpha occ. eigenvalues -- -2.95944 -1.85820 -1.84105 -1.83710 -1.09896 Alpha occ. eigenvalues -- -0.97009 -0.95118 -0.88615 -0.87452 -0.85540 Alpha occ. eigenvalues -- -0.84886 -0.81896 -0.78507 -0.78206 -0.77922 Alpha occ. eigenvalues -- -0.77632 -0.74984 -0.74368 -0.73928 -0.73552 Alpha occ. eigenvalues -- -0.71570 -0.68400 -0.67841 -0.65061 -0.64302 Alpha occ. eigenvalues -- -0.62019 -0.61671 -0.61120 -0.60479 -0.60137 Alpha occ. eigenvalues -- -0.57925 -0.56273 -0.55541 -0.53364 -0.53036 Alpha occ. eigenvalues -- -0.51891 -0.51329 -0.50703 -0.50026 -0.49727 Alpha occ. eigenvalues -- -0.49355 -0.49109 -0.47952 -0.47730 -0.47186 Alpha occ. eigenvalues -- -0.46860 -0.46750 -0.46559 -0.46472 -0.45977 Alpha occ. eigenvalues -- -0.45385 -0.44849 -0.44494 -0.44173 -0.44057 Alpha occ. eigenvalues -- -0.43421 -0.43201 -0.43066 -0.42741 -0.41855 Alpha occ. eigenvalues -- -0.41234 -0.40956 -0.40743 -0.39994 -0.39710 Alpha occ. eigenvalues -- -0.39326 -0.38735 -0.38237 -0.37970 -0.37511 Alpha occ. eigenvalues -- -0.37165 -0.36794 -0.35622 -0.35086 -0.34434 Alpha occ. eigenvalues -- -0.32954 -0.31933 -0.29078 -0.28169 -0.27413 Alpha occ. eigenvalues -- -0.26231 Alpha virt. eigenvalues -- -0.03289 -0.02109 -0.01530 0.01813 0.02144 Alpha virt. eigenvalues -- 0.02409 0.02708 0.02916 0.03696 0.04045 Alpha virt. eigenvalues -- 0.05330 0.05430 0.05722 0.06090 0.06299 Alpha virt. eigenvalues -- 0.06520 0.07032 0.07542 0.08270 0.08758 Alpha virt. eigenvalues -- 0.09282 0.09423 0.09545 0.10093 0.10619 Alpha virt. eigenvalues -- 0.11046 0.11051 0.11388 0.11656 0.11748 Alpha virt. eigenvalues -- 0.12311 0.12609 0.12936 0.13421 0.13507 Alpha virt. eigenvalues -- 0.13712 0.14685 0.14761 0.14984 0.15290 Alpha virt. eigenvalues -- 0.15353 0.15676 0.15918 0.16171 0.16506 Alpha virt. eigenvalues -- 0.16815 0.17230 0.17488 0.17596 0.17891 Alpha virt. eigenvalues -- 0.18079 0.18288 0.18360 0.18573 0.18661 Alpha virt. eigenvalues -- 0.19187 0.19445 0.19603 0.19916 0.20449 Alpha virt. eigenvalues -- 0.20562 0.20821 0.21153 0.21626 0.22056 Alpha virt. eigenvalues -- 0.22228 0.22348 0.22652 0.23308 0.23548 Alpha virt. eigenvalues -- 0.23612 0.24306 0.24764 0.25074 0.25969 Alpha virt. eigenvalues -- 0.26122 0.26518 0.26816 0.26956 0.27486 Alpha virt. eigenvalues -- 0.27760 0.28312 0.28691 0.28872 0.29521 Alpha virt. eigenvalues -- 0.29999 0.30539 0.30723 0.30943 0.31367 Alpha virt. eigenvalues -- 0.31943 0.32086 0.32625 0.32913 0.33183 Alpha virt. eigenvalues -- 0.33338 0.34101 0.34148 0.34526 0.35189 Alpha virt. eigenvalues -- 0.35479 0.35814 0.36231 0.36456 0.36534 Alpha virt. eigenvalues -- 0.36809 0.37230 0.37646 0.37885 0.38275 Alpha virt. eigenvalues -- 0.38840 0.39114 0.39299 0.39518 0.40112 Alpha virt. eigenvalues -- 0.40572 0.40622 0.41822 0.41999 0.42020 Alpha virt. eigenvalues -- 0.42335 0.42935 0.43017 0.43339 0.43800 Alpha virt. eigenvalues -- 0.44399 0.44702 0.44816 0.45484 0.45674 Alpha virt. eigenvalues -- 0.46452 0.46724 0.46855 0.47114 0.47460 Alpha virt. eigenvalues -- 0.47917 0.48259 0.48448 0.48785 0.49367 Alpha virt. eigenvalues -- 0.49538 0.49905 0.49991 0.50133 0.50328 Alpha virt. eigenvalues -- 0.50466 0.50883 0.50921 0.51295 0.51457 Alpha virt. eigenvalues -- 0.51719 0.51897 0.52067 0.52342 0.52669 Alpha virt. eigenvalues -- 0.52947 0.53155 0.53511 0.53709 0.54043 Alpha virt. eigenvalues -- 0.54393 0.54614 0.54807 0.54995 0.55283 Alpha virt. eigenvalues -- 0.55656 0.55813 0.55905 0.56196 0.56488 Alpha virt. eigenvalues -- 0.56667 0.56920 0.57206 0.57371 0.57706 Alpha virt. eigenvalues -- 0.57876 0.58427 0.58620 0.58914 0.59271 Alpha virt. eigenvalues -- 0.59650 0.59924 0.60148 0.60467 0.60805 Alpha virt. eigenvalues -- 0.61086 0.61210 0.61403 0.62121 0.62179 Alpha virt. eigenvalues -- 0.62525 0.62774 0.63147 0.63268 0.63522 Alpha virt. eigenvalues -- 0.64297 0.64758 0.65309 0.65430 0.65747 Alpha virt. eigenvalues -- 0.66260 0.66744 0.67011 0.67736 0.68175 Alpha virt. eigenvalues -- 0.68626 0.69612 0.69665 0.70203 0.70680 Alpha virt. eigenvalues -- 0.71612 0.71816 0.72055 0.72841 0.73022 Alpha virt. eigenvalues -- 0.73732 0.74193 0.74770 0.75176 0.75694 Alpha virt. eigenvalues -- 0.76175 0.76802 0.77233 0.77550 0.77607 Alpha virt. eigenvalues -- 0.78285 0.78364 0.79027 0.79659 0.80001 Alpha virt. eigenvalues -- 0.80261 0.81041 0.81722 0.82338 0.82709 Alpha virt. eigenvalues -- 0.82826 0.83350 0.83966 0.84089 0.84711 Alpha virt. eigenvalues -- 0.84841 0.85459 0.85655 0.86214 0.86467 Alpha virt. eigenvalues -- 0.87311 0.87752 0.88430 0.89098 0.89174 Alpha virt. eigenvalues -- 0.89469 0.90034 0.90293 0.90626 0.90836 Alpha virt. eigenvalues -- 0.91207 0.91731 0.92090 0.93412 0.93665 Alpha virt. eigenvalues -- 0.93983 0.94468 0.94653 0.95162 0.95421 Alpha virt. eigenvalues -- 0.95785 0.96053 0.96348 0.96604 0.96793 Alpha virt. eigenvalues -- 0.97113 0.97276 0.98053 0.98451 0.98609 Alpha virt. eigenvalues -- 0.98934 0.99257 0.99668 1.00131 1.00386 Alpha virt. eigenvalues -- 1.00882 1.00995 1.01338 1.01641 1.02388 Alpha virt. eigenvalues -- 1.02664 1.03146 1.03290 1.03697 1.04099 Alpha virt. eigenvalues -- 1.04367 1.04852 1.04990 1.05382 1.05446 Alpha virt. eigenvalues -- 1.06060 1.06232 1.06408 1.07194 1.07541 Alpha virt. eigenvalues -- 1.07890 1.08071 1.08342 1.08606 1.09088 Alpha virt. eigenvalues -- 1.09689 1.09866 1.10460 1.10986 1.11108 Alpha virt. eigenvalues -- 1.11474 1.12020 1.12130 1.12609 1.13093 Alpha virt. eigenvalues -- 1.13150 1.13924 1.14115 1.14412 1.14824 Alpha virt. eigenvalues -- 1.15006 1.15240 1.15686 1.15998 1.16598 Alpha virt. eigenvalues -- 1.16686 1.16833 1.17459 1.17632 1.18002 Alpha virt. eigenvalues -- 1.18696 1.18892 1.19042 1.19473 1.19535 Alpha virt. eigenvalues -- 1.19891 1.20426 1.20752 1.20889 1.21496 Alpha virt. eigenvalues -- 1.21791 1.22126 1.22500 1.23078 1.23291 Alpha virt. eigenvalues -- 1.23540 1.23708 1.23999 1.24622 1.24943 Alpha virt. eigenvalues -- 1.25148 1.25662 1.26085 1.26364 1.26861 Alpha virt. eigenvalues -- 1.27103 1.27333 1.27451 1.27572 1.28120 Alpha virt. eigenvalues -- 1.28230 1.28735 1.29255 1.29281 1.29729 Alpha virt. eigenvalues -- 1.30052 1.30198 1.30557 1.30951 1.31237 Alpha virt. eigenvalues -- 1.31858 1.31947 1.32085 1.32354 1.32870 Alpha virt. eigenvalues -- 1.33044 1.33702 1.33798 1.34000 1.34651 Alpha virt. eigenvalues -- 1.35011 1.35188 1.35543 1.35750 1.35799 Alpha virt. eigenvalues -- 1.36208 1.36488 1.36652 1.37026 1.37665 Alpha virt. eigenvalues -- 1.38335 1.38689 1.38997 1.39046 1.39269 Alpha virt. eigenvalues -- 1.39514 1.39934 1.40086 1.40453 1.40828 Alpha virt. eigenvalues -- 1.41412 1.41646 1.42004 1.42336 1.43040 Alpha virt. eigenvalues -- 1.43123 1.43461 1.43990 1.44388 1.45161 Alpha virt. eigenvalues -- 1.45468 1.45922 1.46129 1.46952 1.47125 Alpha virt. eigenvalues -- 1.47630 1.47936 1.48425 1.48714 1.48969 Alpha virt. eigenvalues -- 1.49554 1.49951 1.50554 1.50684 1.50990 Alpha virt. eigenvalues -- 1.51068 1.51624 1.51807 1.52710 1.53583 Alpha virt. eigenvalues -- 1.53787 1.54076 1.54385 1.54927 1.55400 Alpha virt. eigenvalues -- 1.55604 1.56314 1.56429 1.56720 1.57091 Alpha virt. eigenvalues -- 1.57656 1.58030 1.58168 1.58848 1.59017 Alpha virt. eigenvalues -- 1.59308 1.59599 1.60203 1.60788 1.61153 Alpha virt. eigenvalues -- 1.61425 1.61919 1.62548 1.62710 1.63267 Alpha virt. eigenvalues -- 1.63969 1.64311 1.64840 1.65127 1.65237 Alpha virt. eigenvalues -- 1.66077 1.66499 1.67172 1.67308 1.68305 Alpha virt. eigenvalues -- 1.68760 1.69003 1.69830 1.70864 1.71112 Alpha virt. eigenvalues -- 1.71658 1.71917 1.72690 1.73139 1.74364 Alpha virt. eigenvalues -- 1.74853 1.75534 1.76162 1.76191 1.76436 Alpha virt. eigenvalues -- 1.77331 1.77510 1.78849 1.79646 1.80277 Alpha virt. eigenvalues -- 1.81142 1.81406 1.81508 1.82289 1.82808 Alpha virt. eigenvalues -- 1.82817 1.83823 1.84256 1.86213 1.86654 Alpha virt. eigenvalues -- 1.86994 1.87455 1.88114 1.88635 1.89247 Alpha virt. eigenvalues -- 1.90556 1.90781 1.91967 1.92810 1.93641 Alpha virt. eigenvalues -- 1.94137 1.95725 1.96231 1.96761 1.97248 Alpha virt. eigenvalues -- 1.98147 1.99899 2.00080 2.01747 2.03699 Alpha virt. eigenvalues -- 2.05475 2.05668 2.06997 2.08339 2.09568 Alpha virt. eigenvalues -- 2.10190 2.12314 2.13367 2.15820 2.16212 Alpha virt. eigenvalues -- 2.18338 2.18939 2.21958 2.22915 2.24179 Alpha virt. eigenvalues -- 2.24915 2.25454 2.25997 2.26079 2.26686 Alpha virt. eigenvalues -- 2.27599 2.28016 2.28806 2.30808 2.31386 Alpha virt. eigenvalues -- 2.31797 2.32353 2.32622 2.33377 2.33815 Alpha virt. eigenvalues -- 2.34936 2.35728 2.36060 2.37032 2.37054 Alpha virt. eigenvalues -- 2.37913 2.38997 2.39485 2.39572 2.40246 Alpha virt. eigenvalues -- 2.41463 2.41862 2.42060 2.42443 2.42908 Alpha virt. eigenvalues -- 2.43362 2.44187 2.45024 2.45406 2.45898 Alpha virt. eigenvalues -- 2.46295 2.46796 2.47165 2.47981 2.48427 Alpha virt. eigenvalues -- 2.48731 2.49446 2.49737 2.50453 2.51074 Alpha virt. eigenvalues -- 2.51715 2.51827 2.52648 2.52905 2.53472 Alpha virt. eigenvalues -- 2.53856 2.54023 2.55020 2.55416 2.56065 Alpha virt. eigenvalues -- 2.56308 2.56802 2.57104 2.57946 2.58519 Alpha virt. eigenvalues -- 2.58692 2.58940 2.59570 2.59941 2.60469 Alpha virt. eigenvalues -- 2.60846 2.61496 2.61895 2.62498 2.62681 Alpha virt. eigenvalues -- 2.63366 2.64158 2.64561 2.64689 2.64827 Alpha virt. eigenvalues -- 2.65696 2.65764 2.65904 2.66210 2.66432 Alpha virt. eigenvalues -- 2.67196 2.67552 2.67944 2.68622 2.69169 Alpha virt. eigenvalues -- 2.69611 2.70049 2.70253 2.70597 2.70953 Alpha virt. eigenvalues -- 2.71516 2.71646 2.72093 2.72305 2.72833 Alpha virt. eigenvalues -- 2.73196 2.73426 2.73599 2.73961 2.74192 Alpha virt. eigenvalues -- 2.74640 2.74716 2.75196 2.75430 2.75771 Alpha virt. eigenvalues -- 2.76081 2.76426 2.76588 2.77128 2.77524 Alpha virt. eigenvalues -- 2.77921 2.78403 2.78519 2.79029 2.79406 Alpha virt. eigenvalues -- 2.79872 2.79960 2.80224 2.80830 2.81212 Alpha virt. eigenvalues -- 2.81577 2.81844 2.82206 2.82321 2.82764 Alpha virt. eigenvalues -- 2.83559 2.83865 2.84389 2.84985 2.85137 Alpha virt. eigenvalues -- 2.85674 2.86012 2.86460 2.87104 2.87345 Alpha virt. eigenvalues -- 2.87483 2.88497 2.88669 2.89178 2.89692 Alpha virt. eigenvalues -- 2.90075 2.90458 2.90618 2.90891 2.90993 Alpha virt. eigenvalues -- 2.91772 2.91844 2.92497 2.92981 2.93444 Alpha virt. eigenvalues -- 2.93571 2.93805 2.93873 2.94423 2.94619 Alpha virt. eigenvalues -- 2.95316 2.95507 2.95798 2.96091 2.96515 Alpha virt. eigenvalues -- 2.96775 2.97388 2.97579 2.97763 2.97832 Alpha virt. eigenvalues -- 2.98518 2.98837 2.99136 2.99313 2.99602 Alpha virt. eigenvalues -- 3.00138 3.00493 3.00727 3.01160 3.01506 Alpha virt. eigenvalues -- 3.01682 3.01822 3.02196 3.02496 3.02909 Alpha virt. eigenvalues -- 3.03424 3.03748 3.04123 3.04192 3.04565 Alpha virt. eigenvalues -- 3.04993 3.05201 3.05325 3.05599 3.05798 Alpha virt. eigenvalues -- 3.06235 3.06327 3.06780 3.06963 3.07241 Alpha virt. eigenvalues -- 3.07500 3.07763 3.08344 3.09173 3.09223 Alpha virt. eigenvalues -- 3.09482 3.09942 3.10468 3.10948 3.11049 Alpha virt. eigenvalues -- 3.11360 3.11449 3.11576 3.11887 3.12330 Alpha virt. eigenvalues -- 3.12816 3.13341 3.13556 3.14124 3.14409 Alpha virt. eigenvalues -- 3.14747 3.14952 3.15380 3.15543 3.16059 Alpha virt. eigenvalues -- 3.16192 3.16572 3.17306 3.17819 3.18023 Alpha virt. eigenvalues -- 3.18359 3.18574 3.18974 3.19050 3.20079 Alpha virt. eigenvalues -- 3.20264 3.20493 3.20848 3.21265 3.21814 Alpha virt. eigenvalues -- 3.22182 3.22679 3.22958 3.23235 3.23454 Alpha virt. eigenvalues -- 3.23843 3.24211 3.24573 3.24891 3.25530 Alpha virt. eigenvalues -- 3.25748 3.25865 3.26365 3.26659 3.26942 Alpha virt. eigenvalues -- 3.27176 3.27617 3.27884 3.28131 3.28600 Alpha virt. eigenvalues -- 3.28895 3.29174 3.29620 3.29836 3.30452 Alpha virt. eigenvalues -- 3.30783 3.31030 3.31232 3.31569 3.31913 Alpha virt. eigenvalues -- 3.32607 3.32901 3.33296 3.33473 3.34047 Alpha virt. eigenvalues -- 3.34413 3.34736 3.35074 3.35487 3.35810 Alpha virt. eigenvalues -- 3.36233 3.36581 3.36774 3.37438 3.37630 Alpha virt. eigenvalues -- 3.37867 3.38291 3.38456 3.39080 3.39446 Alpha virt. eigenvalues -- 3.40218 3.40244 3.40821 3.40847 3.41167 Alpha virt. eigenvalues -- 3.41651 3.42066 3.42222 3.42484 3.42982 Alpha virt. eigenvalues -- 3.43278 3.43483 3.43683 3.44032 3.44242 Alpha virt. eigenvalues -- 3.44617 3.44909 3.44967 3.45399 3.45430 Alpha virt. eigenvalues -- 3.46284 3.46659 3.46947 3.47023 3.47171 Alpha virt. eigenvalues -- 3.47665 3.47832 3.48390 3.48773 3.49398 Alpha virt. eigenvalues -- 3.49785 3.49986 3.50816 3.51296 3.51376 Alpha virt. eigenvalues -- 3.52093 3.52471 3.53155 3.53384 3.53711 Alpha virt. eigenvalues -- 3.53944 3.54373 3.54457 3.54988 3.55691 Alpha virt. eigenvalues -- 3.55998 3.56651 3.57247 3.57573 3.58028 Alpha virt. eigenvalues -- 3.58399 3.58538 3.59154 3.59213 3.59890 Alpha virt. eigenvalues -- 3.60015 3.60366 3.61087 3.61795 3.61970 Alpha virt. eigenvalues -- 3.62575 3.62749 3.63178 3.63736 3.63977 Alpha virt. eigenvalues -- 3.64223 3.64979 3.65092 3.65549 3.66220 Alpha virt. eigenvalues -- 3.66841 3.67237 3.68145 3.68649 3.68833 Alpha virt. eigenvalues -- 3.69275 3.70124 3.70486 3.70805 3.71577 Alpha virt. eigenvalues -- 3.72360 3.72436 3.72896 3.73462 3.73654 Alpha virt. eigenvalues -- 3.74114 3.74660 3.75166 3.75633 3.75982 Alpha virt. eigenvalues -- 3.76582 3.76916 3.77199 3.77762 3.78117 Alpha virt. eigenvalues -- 3.78287 3.79009 3.79960 3.80102 3.80325 Alpha virt. eigenvalues -- 3.80717 3.81269 3.81609 3.82639 3.82810 Alpha virt. eigenvalues -- 3.83453 3.83988 3.84156 3.84663 3.85145 Alpha virt. eigenvalues -- 3.85297 3.85694 3.86407 3.86735 3.87030 Alpha virt. eigenvalues -- 3.87972 3.88103 3.88660 3.88813 3.89283 Alpha virt. eigenvalues -- 3.90075 3.90248 3.90721 3.91235 3.91407 Alpha virt. eigenvalues -- 3.91859 3.91976 3.92163 3.92651 3.93165 Alpha virt. eigenvalues -- 3.93285 3.93873 3.94223 3.94406 3.94938 Alpha virt. eigenvalues -- 3.95301 3.95606 3.96100 3.96595 3.96886 Alpha virt. eigenvalues -- 3.97145 3.97777 3.98512 3.98674 3.98952 Alpha virt. eigenvalues -- 3.99523 3.99966 4.00031 4.00328 4.00559 Alpha virt. eigenvalues -- 4.00945 4.01418 4.01828 4.02252 4.02508 Alpha virt. eigenvalues -- 4.02721 4.03208 4.03295 4.03688 4.03947 Alpha virt. eigenvalues -- 4.04316 4.04592 4.04819 4.05419 4.05673 Alpha virt. eigenvalues -- 4.05826 4.06188 4.06529 4.07217 4.07306 Alpha virt. eigenvalues -- 4.07562 4.07909 4.08148 4.08601 4.08881 Alpha virt. eigenvalues -- 4.09556 4.09729 4.09996 4.10168 4.10664 Alpha virt. eigenvalues -- 4.10855 4.11052 4.11762 4.11939 4.12412 Alpha virt. eigenvalues -- 4.12629 4.13369 4.13426 4.13485 4.13708 Alpha virt. eigenvalues -- 4.14085 4.14424 4.14634 4.14991 4.15383 Alpha virt. eigenvalues -- 4.15837 4.16033 4.16275 4.16463 4.16906 Alpha virt. eigenvalues -- 4.17298 4.17556 4.17923 4.18546 4.18952 Alpha virt. eigenvalues -- 4.19237 4.19502 4.19905 4.20349 4.20494 Alpha virt. eigenvalues -- 4.20615 4.21425 4.22049 4.22667 4.22822 Alpha virt. eigenvalues -- 4.23820 4.23941 4.24275 4.24517 4.25283 Alpha virt. eigenvalues -- 4.25771 4.26017 4.26431 4.26712 4.27786 Alpha virt. eigenvalues -- 4.28095 4.28431 4.29118 4.29522 4.29796 Alpha virt. eigenvalues -- 4.30227 4.31036 4.31432 4.31592 4.32216 Alpha virt. eigenvalues -- 4.32790 4.33181 4.34325 4.34862 4.35344 Alpha virt. eigenvalues -- 4.35447 4.36665 4.36846 4.37095 4.37627 Alpha virt. eigenvalues -- 4.37762 4.38842 4.39249 4.40200 4.40696 Alpha virt. eigenvalues -- 4.40939 4.41519 4.42136 4.42867 4.43214 Alpha virt. eigenvalues -- 4.44343 4.45235 4.46137 4.46399 4.47609 Alpha virt. eigenvalues -- 4.48032 4.49179 4.49379 4.50073 4.50751 Alpha virt. eigenvalues -- 4.51442 4.51590 4.52116 4.52513 4.53539 Alpha virt. eigenvalues -- 4.53613 4.54070 4.54530 4.55383 4.56067 Alpha virt. eigenvalues -- 4.56247 4.56964 4.57632 4.57826 4.58216 Alpha virt. eigenvalues -- 4.58643 4.60769 4.61197 4.61483 4.62054 Alpha virt. eigenvalues -- 4.63055 4.63355 4.64423 4.65173 4.65748 Alpha virt. eigenvalues -- 4.66530 4.66890 4.67379 4.67843 4.68105 Alpha virt. eigenvalues -- 4.68709 4.69208 4.69460 4.69823 4.70122 Alpha virt. eigenvalues -- 4.70760 4.70890 4.71564 4.71759 4.72463 Alpha virt. eigenvalues -- 4.72973 4.73222 4.73936 4.74304 4.74720 Alpha virt. eigenvalues -- 4.75154 4.75306 4.76073 4.76369 4.76642 Alpha virt. eigenvalues -- 4.76787 4.77346 4.78002 4.78263 4.79402 Alpha virt. eigenvalues -- 4.80023 4.80158 4.80891 4.81301 4.81641 Alpha virt. eigenvalues -- 4.82401 4.82859 4.83477 4.84299 4.84642 Alpha virt. eigenvalues -- 4.85346 4.86392 4.86868 4.87157 4.87382 Alpha virt. eigenvalues -- 4.87656 4.88933 4.89052 4.89665 4.91278 Alpha virt. eigenvalues -- 4.91588 4.92299 4.92747 4.93629 4.94448 Alpha virt. eigenvalues -- 4.94525 4.94808 4.95566 4.95724 4.96364 Alpha virt. eigenvalues -- 4.97050 4.98150 4.98760 4.99034 4.99736 Alpha virt. eigenvalues -- 5.00000 5.00491 5.01666 5.02322 5.02621 Alpha virt. eigenvalues -- 5.03032 5.03299 5.03852 5.04186 5.04797 Alpha virt. eigenvalues -- 5.05561 5.06840 5.07371 5.07653 5.08500 Alpha virt. eigenvalues -- 5.08973 5.09046 5.09299 5.09682 5.10705 Alpha virt. eigenvalues -- 5.11342 5.11586 5.12240 5.12418 5.13275 Alpha virt. eigenvalues -- 5.13525 5.13822 5.14641 5.14821 5.15467 Alpha virt. eigenvalues -- 5.15947 5.16462 5.16916 5.17722 5.18428 Alpha virt. eigenvalues -- 5.18745 5.19211 5.19621 5.19894 5.20632 Alpha virt. eigenvalues -- 5.20889 5.21147 5.21791 5.22340 5.22613 Alpha virt. eigenvalues -- 5.23013 5.23482 5.24019 5.24335 5.24781 Alpha virt. eigenvalues -- 5.25259 5.25385 5.25653 5.26429 5.26835 Alpha virt. eigenvalues -- 5.27907 5.28708 5.29015 5.29075 5.29877 Alpha virt. eigenvalues -- 5.30733 5.31178 5.31988 5.32330 5.32886 Alpha virt. eigenvalues -- 5.33430 5.34921 5.35480 5.35816 5.37520 Alpha virt. eigenvalues -- 5.37760 5.39542 5.40525 5.40881 5.41627 Alpha virt. eigenvalues -- 5.43019 5.44098 5.44619 5.46643 5.47579 Alpha virt. eigenvalues -- 5.48909 5.49208 5.49846 5.54064 5.57459 Alpha virt. eigenvalues -- 5.57986 5.59840 5.60800 5.64898 5.67236 Alpha virt. eigenvalues -- 5.68859 5.70024 5.71186 5.72006 5.73122 Alpha virt. eigenvalues -- 5.73968 5.74747 5.75138 5.75542 5.76374 Alpha virt. eigenvalues -- 5.77483 5.78112 5.79013 5.79831 5.80636 Alpha virt. eigenvalues -- 5.81342 5.81629 5.82287 5.83158 5.84256 Alpha virt. eigenvalues -- 5.85081 5.87491 5.88891 5.91392 5.95810 Alpha virt. eigenvalues -- 5.96672 6.02578 6.08318 6.11448 6.17598 Alpha virt. eigenvalues -- 6.18402 6.22925 6.25306 6.26530 7.30661 Alpha virt. eigenvalues -- 9.63740 9.78278 10.54674 10.95546 11.06230 Alpha virt. eigenvalues -- 11.14163 11.65355 12.09362 12.19540 12.25908 Alpha virt. eigenvalues -- 12.47479 12.78188 12.82763 12.91517 12.93575 Alpha virt. eigenvalues -- 12.97617 13.00455 13.04847 13.10511 13.13593 Alpha virt. eigenvalues -- 13.21359 13.27962 13.31718 13.40560 13.52128 Alpha virt. eigenvalues -- 41.28061 Condensed to atoms (all electrons): Mulliken charges: 1 1 Ru -1.046759 2 P 0.732198 3 C -0.312287 4 C -0.633471 5 C -0.673840 6 C -0.358481 7 C -0.618305 8 C -0.649300 9 C -0.267803 10 N 0.187422 11 C 0.004259 12 C -0.287172 13 N 0.188797 14 C 0.016982 15 C -0.688078 16 C -0.642340 17 C -0.661908 18 C -0.520785 19 C -0.206119 20 C -0.253723 21 C -0.189917 22 C -0.226367 23 C -0.245226 24 H 0.328850 25 H 0.238797 26 H 0.232037 27 H 0.225513 28 H 0.240889 29 H 0.225589 30 H 0.231273 31 H 0.327335 32 H 0.224899 33 H 0.223573 34 H 0.234503 35 H 0.226135 36 H 0.231439 37 H 0.236874 38 H 0.308657 39 H 0.238867 40 H 0.246825 41 H 0.196928 42 H 0.234368 43 H 0.222866 44 H 0.220038 45 H 0.240643 46 H 0.236570 47 H 0.228556 48 H 0.246551 49 H 0.183177 50 H 0.249901 51 H 0.317539 52 H 0.314961 53 H 0.306702 54 H 0.317045 55 H 0.307235 56 C -0.539539 57 C 0.048071 58 C -0.541352 59 H 0.267844 60 H 0.283883 61 H 0.295407 62 H 0.250998 63 H 0.251573 64 C -0.616930 65 H 0.203849 66 H 0.202051 67 H 0.201230 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ru -1.046759 2 P 0.732198 3 C 0.016562 4 C 0.062877 5 C 0.023911 6 C -0.031146 7 C 0.064670 8 C 0.045148 9 C -0.267803 10 N 0.187422 11 C 0.004259 12 C 0.021485 13 N 0.188797 14 C 0.016982 15 C -0.005458 16 C 0.034932 17 C 0.043862 18 C 0.158845 19 C 0.111419 20 C 0.061237 21 C 0.116786 22 C 0.090677 23 C 0.062009 56 C 0.012189 57 C 0.343478 58 C -0.038780 64 C -0.009800 Electronic spatial extent (au): = 9522.2310 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6412 Y= 4.4392 Z= -1.4507 Tot= 5.9220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.5986 YY= -151.2319 ZZ= -177.0884 XY= -3.8948 XZ= -1.1094 YZ= -4.1498 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0410 YY= 10.4078 ZZ= -15.4488 XY= -3.8948 XZ= -1.1094 YZ= -4.1498 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.2288 YYY= 34.1483 ZZZ= -13.6400 XYY= -12.0183 XXY= 0.2968 XXZ= -10.2723 XZZ= -25.0282 YZZ= -14.5017 YYZ= 2.7574 XYZ= -8.0355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5336.1313 YYYY= -3748.2770 ZZZZ= -3279.3487 XXXY= -29.4839 XXXZ= -42.4057 YYYX= 3.1054 YYYZ= -153.9125 ZZZX= 14.8935 ZZZY= 8.8853 XXYY= -1556.5015 XXZZ= -1418.1748 YYZZ= -1228.0598 XXYZ= 3.6767 YYXZ= -11.7016 ZZXY= -24.8374 N-N= 3.373101718856D+03 E-N=-1.006007957410D+04 KE= 1.370649619880D+03 1\1\GINC-NODE15\SP\RMN15\GenECP\C23H40N2P1Ru1(1+)\ACOOKSY\12-May-2020\ 0\\# mn15/genecp scrf=(cpcm,solvent=acetone)\\exo-E pathway\\1,1\Ru,0, -0.453324,-0.831564,1.41577\P,0,-1.701358,0.390533,-0.201383\C,0,-2.42 1746,2.128609,-0.036691\C,0,-1.327663,3.205947,-0.093576\C,0,-3.526962 ,2.458986,-1.049964\C,0,-2.845987,-0.539849,-1.357799\C,0,-4.091838,-1 .005824,-0.589915\C,0,-2.107016,-1.691172,-2.051537\C,0,-0.110205,0.45 2326,-1.075782\N,0,0.757875,-0.309309,-0.393922\C,0,1.902181,-0.413901 ,-1.161409\C,0,1.685584,0.319453,-2.318068\N,0,0.419204,0.851343,-2.25 4773\C,0,3.159461,-1.206901,-0.846875\C,0,2.842057,-2.386916,0.077395\ C,0,3.745219,-1.745881,-2.167969\C,0,4.228001,-0.317216,-0.175523\C,0, -0.2327,1.665926,-3.270441\C,0,-0.20306,-3.10329,1.332073\C,0,-1.58541 7,-2.800528,1.312551\C,0,-1.901535,-2.059963,2.509115\C,0,-0.692238,-1 .95795,3.270808\C,0,0.368392,-2.583715,2.540076\H,0,-2.86319,2.125993, 0.975\H,0,-1.787871,4.192333,0.081363\H,0,-0.851483,3.22765,-1.087041\ H,0,-0.54019,3.061262,0.656841\H,0,-3.135144,2.475816,-2.08131\H,0,-3. 917275,3.466301,-0.830765\H,0,-4.369286,1.754147,-1.012369\H,0,-3.1609 29,0.183308,-2.126466\H,0,-4.623109,-0.165458,-0.11402\H,0,-3.829713,- 1.72476,0.200622\H,0,-4.792175,-1.498779,-1.284195\H,0,-1.331185,-1.31 5433,-2.737073\H,0,-1.614447,-2.354528,-1.325452\H,0,-2.825819,-2.2877 82,-2.637123\H,0,2.328924,0.490566,-3.174608\H,0,2.156991,-3.095329,-0 .414501\H,0,3.774007,-2.920841,0.321683\H,0,2.379561,-2.031923,1.00779 5\H,0,3.005341,-2.355878,-2.711405\H,0,4.077629,-0.92639,-2.826294\H,0 ,4.62436,-2.372065,-1.948168\H,0,5.185028,-0.863424,-0.141993\H,0,4.38 0666,0.618417,-0.73723\H,0,3.952675,-0.068313,0.859842\H,0,-0.123503,1 .187791,-4.255039\H,0,-1.299284,1.748584,-3.022453\H,0,0.21075,2.67335 6,-3.300794\H,0,0.340921,-3.612696,0.542143\H,0,-2.283089,-3.090308,0. 534085\H,0,-2.883898,-1.709565,2.815105\H,0,-0.589829,-1.46211,4.23374 3\H,0,1.400253,-2.684696,2.863251\C,0,-0.608682,0.960831,2.698561\C,0, 0.756137,0.68425,2.511798\C,0,1.647947,1.624363,1.735923\H,0,-1.127354 ,0.652435,3.609032\H,0,-1.040597,1.837187,2.216312\H,0,1.27122,0.11701 8,3.295125\H,0,1.124231,1.992388,0.841084\H,0,2.532386,1.08895,1.37018 8\C,0,2.083803,2.80951,2.611179\H,0,2.76593,3.477529,2.059305\H,0,2.60 767,2.459619,3.517027\H,0,1.208341,3.396564,2.937581\\Version=ES64L-G1 6RevB.01\State=1-A\HF=-1444.7226565\RMSD=5.400e-09\Dipole=-1.1957953,0 .8164946,-1.8253112\Quadrupole=1.8913702,-6.7231732,4.8318029,-4.63929 7,-0.083409,-7.9946493\PG=C01 [X(C23H40N2P1Ru1)]\\@ WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 1 days 10 hours 37 minutes 0.1 seconds. Elapsed time: 0 days 8 hours 39 minutes 22.4 seconds. File lengths (MBytes): RWF= 1172 Int= 0 D2E= 0 Chk= 120 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 22:44:28 2020.