Entering Gaussian System, Link 0=/opt/acooksy/g16B01/g16/g16 Input=/home/acooksy/cooksy/doug_zip-butene/mn15_ccpvtz/exoE_07-07b_TS.gjf Output=/home/acooksy/cooksy/doug_zip-butene/mn15_ccpvtz/exoE_07-07b_TS.log Initial command: /opt/acooksy/g16B01/g16/l1.exe "/scratch/acooksy/gxx.16959/Gau-16963.inp" -scrdir="/scratch/acooksy/gxx.16959/" Entering Link 1 = /opt/acooksy/g16B01/g16/l1.exe PID= 16964. 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 13-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 -0.1072 -0.23754 2.06794 P -0.97348 0.77011 0.1877 C -0.9151 2.66609 0.33271 C 0.46232 3.22638 -0.04814 C -2.05617 3.47018 -0.30331 C -2.57602 0.41284 -0.7758 C -3.82374 0.41443 0.11866 C -2.50587 -0.88585 -1.59637 C 0.1903 0.34216 -1.23249 N 1.01844 -0.69913 -1.05619 C 1.71167 -1.00796 -2.20677 C 1.27034 -0.10321 -3.13775 N 0.33662 0.71759 -2.51959 C 2.74364 -2.10238 -2.25714 C 2.13341 -3.4004 -1.69202 C 3.18971 -2.31717 -3.70991 C 3.95128 -1.67798 -1.39405 C -0.45997 1.71482 -3.22652 C 2.00288 0.41859 1.6981 C 2.04356 -0.95727 2.08979 C 1.4906 -1.03604 3.40865 C 1.14853 0.29086 3.82957 C 1.47095 1.2016 2.78048 H -1.01654 2.75387 1.42622 H 0.52198 4.28657 0.24927 H 0.6402 3.17767 -1.13497 H 1.27698 2.68699 0.45598 H -2.03374 3.46694 -1.405 H -1.96521 4.52204 0.01567 H -3.04566 3.10878 0.01167 H -2.66 1.2575 -1.4787 H -3.88115 1.30156 0.76801 H -3.85494 -0.4805 0.75793 H -4.72149 0.4043 -0.52165 H -1.7561 -0.83859 -2.40176 H -2.27157 -1.75908 -0.96907 H -3.48749 -1.0646 -2.0664 H 1.54612 0.03203 -4.17821 H 1.26392 -3.72236 -2.28772 H 2.88971 -4.2005 -1.71549 H 1.81166 -3.27334 -0.64364 H 2.34071 -2.61758 -4.34553 H 3.64026 -1.4008 -4.12602 H 3.94796 -3.11423 -3.74728 H 4.70785 -2.47882 -1.40057 H 4.4123 -0.75764 -1.7877 H 3.65267 -1.49793 -0.34779 H -1.31301 1.22584 -3.72245 H -0.82321 2.45579 -2.50998 H 0.17147 2.21066 -3.97637 H 2.36633 0.8141 0.75223 H 2.46568 -1.78375 1.52208 H 1.36711 -1.94322 3.99533 H 0.7047 0.55722 4.78465 H 1.36674 2.28265 2.80684 C -1.45337 -1.97579 1.82456 C -1.65551 -1.31223 3.07151 C -2.07065 0.04899 3.11067 H -1.0091 -2.97447 1.85066 H -2.17846 -1.82135 1.02684 H -1.27533 -1.7667 3.99237 H -2.8168 0.36837 2.38708 H 1.03898 -1.16765 -0.13844 C -2.13132 0.79467 4.42388 H -1.86566 1.85802 4.29873 H -1.44281 0.35751 5.16467 H -3.15092 0.75836 4.85035 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 1.392748 -0.982300 0.073914 2 15 0 0.584272 1.171586 -0.016847 3 6 0 1.191772 2.070699 -1.579454 4 6 0 0.328569 1.735695 -2.803753 5 6 0 1.480486 3.573745 -1.476349 6 6 0 0.525263 2.524315 1.321341 7 6 0 1.893585 2.786844 1.966055 8 6 0 -0.533985 2.252820 2.402607 9 6 0 -1.285379 1.032891 -0.215968 10 7 0 -1.852377 -0.140552 0.104556 11 6 0 -3.228587 -0.077847 0.061187 12 6 0 -3.511334 1.214264 -0.300151 13 7 0 -2.304422 1.880203 -0.466152 14 6 0 -4.099119 -1.276482 0.327088 15 6 0 -3.681966 -1.918664 1.665071 16 6 0 -5.568471 -0.837175 0.387382 17 6 0 -3.900688 -2.290920 -0.819632 18 6 0 -2.197262 3.314021 -0.714110 19 6 0 0.188729 -1.726283 -1.662897 20 6 0 0.109405 -2.714523 -0.630839 21 6 0 1.444276 -3.168616 -0.379303 22 6 0 2.325779 -2.484772 -1.279390 23 6 0 1.556611 -1.595287 -2.086362 24 1 0 2.157250 1.555098 -1.704962 25 1 0 0.830346 2.097950 -3.716439 26 1 0 -0.660009 2.221076 -2.755479 27 1 0 0.172643 0.652605 -2.910326 28 1 0 0.572071 4.188410 -1.370513 29 1 0 1.981463 3.899782 -2.403253 30 1 0 2.145502 3.812790 -0.634010 31 1 0 0.228146 3.432153 0.771695 32 1 0 2.694265 2.927364 1.223682 33 1 0 2.184303 1.959804 2.630910 34 1 0 1.830817 3.704231 2.574763 35 1 0 -1.560894 2.274231 2.005078 36 1 0 -0.383328 1.279707 2.893827 37 1 0 -0.461419 3.034210 3.177607 38 1 0 -4.462039 1.711226 -0.461664 39 1 0 -3.808400 -1.211799 2.501063 40 1 0 -4.308472 -2.803748 1.856948 41 1 0 -2.629345 -2.250784 1.643766 42 1 0 -5.731993 -0.108596 1.198243 43 1 0 -5.887051 -0.386237 -0.567106 44 1 0 -6.206455 -1.713888 0.577146 45 1 0 -4.513752 -3.186267 -0.629116 46 1 0 -4.205286 -1.857196 -1.785869 47 1 0 -2.847150 -2.607721 -0.896725 48 1 0 -2.296763 3.863903 0.234809 49 1 0 -1.225013 3.527170 -1.165454 50 1 0 -2.995349 3.617916 -1.405153 51 1 0 -0.658734 -1.198004 -2.094095 52 1 0 -0.795450 -3.095246 -0.161966 53 1 0 1.736230 -3.914941 0.355663 54 1 0 3.403347 -2.613026 -1.329493 55 1 0 1.927767 -0.965180 -2.889751 56 6 0 1.409437 -0.942156 2.285481 57 6 0 2.709169 -1.173898 1.744148 58 6 0 3.327094 -0.207914 0.900453 59 1 0 0.928982 -1.768836 2.815759 60 1 0 1.175118 0.046637 2.677066 61 1 0 3.138454 -2.180485 1.783636 62 1 0 3.209071 0.840118 1.165099 63 1 0 -1.244877 -0.929977 0.369042 64 6 0 4.630613 -0.521145 0.202626 65 1 0 4.683849 -0.043132 -0.790156 66 1 0 4.759928 -1.606537 0.064328 67 1 0 5.490839 -0.152629 0.791677 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2216698 0.1485821 0.1181574 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 3328.5042157340 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= 117448 LenP2D= 290404. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1432 RedAO= T EigKep= 4.60D-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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 1853. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3737 1329. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 1853. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 3724 1474. Error on total polarization charges = 0.01849 SCF Done: E(RMN15) = -1444.71665782 A.U. after 16 cycles NFock= 16 Conv=0.23D-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 -- -76.22301 -14.22129 -14.20249 -10.17349 -10.13156 Alpha occ. eigenvalues -- -10.12342 -10.11993 -10.10004 -10.09147 -10.08759 Alpha occ. eigenvalues -- -10.08548 -10.08160 -10.08056 -10.07880 -10.07612 Alpha occ. eigenvalues -- -10.07006 -10.06252 -10.06239 -10.06213 -10.06105 Alpha occ. eigenvalues -- -10.06060 -10.05967 -10.05928 -10.05636 -10.05212 Alpha occ. eigenvalues -- -10.04613 -6.43817 -4.80330 -4.79942 -4.79484 Alpha occ. eigenvalues -- -2.93584 -1.83740 -1.82257 -1.80850 -1.13322 Alpha occ. eigenvalues -- -1.00865 -0.94027 -0.90195 -0.87420 -0.85453 Alpha occ. eigenvalues -- -0.84686 -0.84057 -0.80719 -0.77517 -0.77129 Alpha occ. eigenvalues -- -0.76993 -0.74997 -0.74796 -0.74610 -0.74288 Alpha occ. eigenvalues -- -0.71938 -0.71643 -0.67361 -0.67130 -0.65100 Alpha occ. eigenvalues -- -0.64482 -0.61052 -0.60482 -0.60236 -0.59771 Alpha occ. eigenvalues -- -0.58770 -0.58002 -0.57549 -0.54655 -0.53113 Alpha occ. eigenvalues -- -0.52507 -0.52075 -0.51665 -0.50716 -0.50403 Alpha occ. eigenvalues -- -0.50293 -0.49678 -0.49143 -0.48733 -0.48601 Alpha occ. eigenvalues -- -0.47517 -0.47199 -0.46274 -0.46055 -0.45720 Alpha occ. eigenvalues -- -0.45303 -0.44746 -0.44439 -0.44291 -0.44003 Alpha occ. eigenvalues -- -0.43801 -0.43507 -0.43416 -0.42637 -0.42587 Alpha occ. eigenvalues -- -0.41898 -0.40881 -0.40657 -0.40362 -0.40317 Alpha occ. eigenvalues -- -0.39682 -0.39534 -0.39321 -0.38872 -0.38641 Alpha occ. eigenvalues -- -0.37870 -0.36114 -0.35811 -0.34190 -0.33307 Alpha occ. eigenvalues -- -0.31343 -0.30779 -0.28451 -0.26574 -0.25873 Alpha occ. eigenvalues -- -0.23991 Alpha virt. eigenvalues -- -0.03446 -0.00005 0.01210 0.01684 0.01818 Alpha virt. eigenvalues -- 0.02209 0.02608 0.02879 0.03260 0.03906 Alpha virt. eigenvalues -- 0.04814 0.05528 0.05828 0.06058 0.06523 Alpha virt. eigenvalues -- 0.06763 0.06871 0.07180 0.08218 0.08555 Alpha virt. eigenvalues -- 0.08841 0.09273 0.09320 0.09512 0.10169 Alpha virt. eigenvalues -- 0.10560 0.11130 0.11327 0.11355 0.11738 Alpha virt. eigenvalues -- 0.12192 0.12401 0.12665 0.12830 0.13160 Alpha virt. eigenvalues -- 0.13470 0.14012 0.14099 0.14302 0.14536 Alpha virt. eigenvalues -- 0.14934 0.15383 0.15764 0.15900 0.16320 Alpha virt. eigenvalues -- 0.16560 0.16851 0.17031 0.17335 0.17693 Alpha virt. eigenvalues -- 0.17823 0.18013 0.18097 0.18520 0.18636 Alpha virt. eigenvalues -- 0.19067 0.19348 0.19401 0.19625 0.19909 Alpha virt. eigenvalues -- 0.20418 0.20658 0.20829 0.21245 0.21486 Alpha virt. eigenvalues -- 0.21701 0.22094 0.22476 0.22570 0.23281 Alpha virt. eigenvalues -- 0.23777 0.23911 0.24295 0.24636 0.25121 Alpha virt. eigenvalues -- 0.25355 0.26138 0.26302 0.26878 0.27048 Alpha virt. eigenvalues -- 0.27672 0.28356 0.28431 0.28913 0.29561 Alpha virt. eigenvalues -- 0.29868 0.30190 0.30755 0.30995 0.31099 Alpha virt. eigenvalues -- 0.31444 0.31978 0.32400 0.32725 0.33143 Alpha virt. eigenvalues -- 0.33328 0.34064 0.34131 0.34582 0.34764 Alpha virt. eigenvalues -- 0.35177 0.35570 0.35840 0.35931 0.36265 Alpha virt. eigenvalues -- 0.36454 0.36678 0.37009 0.37754 0.38253 Alpha virt. eigenvalues -- 0.38678 0.39188 0.39474 0.39578 0.40150 Alpha virt. eigenvalues -- 0.40495 0.40809 0.41009 0.41348 0.41615 Alpha virt. eigenvalues -- 0.41774 0.42232 0.42779 0.43004 0.43272 Alpha virt. eigenvalues -- 0.43773 0.43999 0.44250 0.44442 0.44799 Alpha virt. eigenvalues -- 0.45076 0.45608 0.45851 0.46168 0.46691 Alpha virt. eigenvalues -- 0.47220 0.47393 0.47751 0.48148 0.48432 Alpha virt. eigenvalues -- 0.48650 0.48976 0.49357 0.49426 0.49736 Alpha virt. eigenvalues -- 0.50029 0.50165 0.50574 0.50951 0.51023 Alpha virt. eigenvalues -- 0.51261 0.51633 0.51694 0.51956 0.52245 Alpha virt. eigenvalues -- 0.52624 0.52864 0.52925 0.53165 0.53412 Alpha virt. eigenvalues -- 0.53679 0.53913 0.54379 0.54484 0.54834 Alpha virt. eigenvalues -- 0.55089 0.55318 0.55676 0.55838 0.56178 Alpha virt. eigenvalues -- 0.56330 0.56572 0.56856 0.57048 0.57547 Alpha virt. eigenvalues -- 0.58120 0.58379 0.58514 0.58684 0.59053 Alpha virt. eigenvalues -- 0.59285 0.59796 0.59900 0.60172 0.60382 Alpha virt. eigenvalues -- 0.60970 0.61455 0.61907 0.62360 0.62627 Alpha virt. eigenvalues -- 0.63052 0.63458 0.63691 0.64118 0.64226 Alpha virt. eigenvalues -- 0.64504 0.65320 0.65644 0.66094 0.66229 Alpha virt. eigenvalues -- 0.66517 0.66767 0.67211 0.67530 0.67998 Alpha virt. eigenvalues -- 0.68685 0.69042 0.69288 0.69782 0.70005 Alpha virt. eigenvalues -- 0.70455 0.70947 0.71561 0.71863 0.72194 Alpha virt. eigenvalues -- 0.72881 0.73585 0.73921 0.74730 0.74960 Alpha virt. eigenvalues -- 0.75266 0.75667 0.75969 0.76463 0.76879 Alpha virt. eigenvalues -- 0.77198 0.77773 0.78148 0.78569 0.78799 Alpha virt. eigenvalues -- 0.79483 0.79733 0.80303 0.81000 0.81698 Alpha virt. eigenvalues -- 0.81900 0.82229 0.82576 0.83185 0.83906 Alpha virt. eigenvalues -- 0.84002 0.84647 0.85046 0.85457 0.86109 Alpha virt. eigenvalues -- 0.86404 0.87038 0.87156 0.87971 0.88597 Alpha virt. eigenvalues -- 0.89237 0.89672 0.89717 0.90307 0.90439 Alpha virt. eigenvalues -- 0.90861 0.91031 0.91429 0.91752 0.92165 Alpha virt. eigenvalues -- 0.92874 0.93210 0.93643 0.94131 0.94361 Alpha virt. eigenvalues -- 0.94633 0.94673 0.94974 0.96143 0.96592 Alpha virt. eigenvalues -- 0.97086 0.97553 0.97908 0.98007 0.98555 Alpha virt. eigenvalues -- 0.98885 0.99287 0.99608 0.99787 0.99902 Alpha virt. eigenvalues -- 1.00232 1.00570 1.01318 1.01410 1.01901 Alpha virt. eigenvalues -- 1.02046 1.02544 1.03032 1.03663 1.04201 Alpha virt. eigenvalues -- 1.04549 1.04813 1.05115 1.05595 1.05885 Alpha virt. eigenvalues -- 1.05968 1.06063 1.06493 1.06893 1.07023 Alpha virt. eigenvalues -- 1.07938 1.08263 1.08620 1.08815 1.09449 Alpha virt. eigenvalues -- 1.09861 1.10023 1.10393 1.10647 1.10916 Alpha virt. eigenvalues -- 1.11466 1.11894 1.12056 1.12223 1.12590 Alpha virt. eigenvalues -- 1.12913 1.13212 1.13488 1.13702 1.14045 Alpha virt. eigenvalues -- 1.14412 1.14657 1.15338 1.15615 1.15834 Alpha virt. eigenvalues -- 1.15890 1.16577 1.17016 1.17305 1.17653 Alpha virt. eigenvalues -- 1.17948 1.17979 1.18418 1.19052 1.19313 Alpha virt. eigenvalues -- 1.19665 1.20174 1.20522 1.20805 1.21163 Alpha virt. eigenvalues -- 1.21374 1.21750 1.21962 1.22402 1.22643 Alpha virt. eigenvalues -- 1.23107 1.23520 1.23655 1.23877 1.24249 Alpha virt. eigenvalues -- 1.24376 1.24936 1.25309 1.25987 1.26468 Alpha virt. eigenvalues -- 1.26754 1.26968 1.27320 1.27696 1.28168 Alpha virt. eigenvalues -- 1.28549 1.28823 1.29071 1.29196 1.29457 Alpha virt. eigenvalues -- 1.29811 1.29930 1.30384 1.30592 1.30957 Alpha virt. eigenvalues -- 1.31543 1.31746 1.31837 1.32363 1.32439 Alpha virt. eigenvalues -- 1.32869 1.33137 1.33349 1.33462 1.34028 Alpha virt. eigenvalues -- 1.34423 1.34613 1.35328 1.35550 1.35657 Alpha virt. eigenvalues -- 1.35857 1.36344 1.36626 1.36876 1.37698 Alpha virt. eigenvalues -- 1.37869 1.38137 1.38489 1.38593 1.38875 Alpha virt. eigenvalues -- 1.39044 1.39294 1.39667 1.39812 1.40670 Alpha virt. eigenvalues -- 1.40804 1.41213 1.41471 1.41949 1.42847 Alpha virt. eigenvalues -- 1.43228 1.43608 1.43779 1.44304 1.44781 Alpha virt. eigenvalues -- 1.45482 1.45828 1.46297 1.46584 1.47015 Alpha virt. eigenvalues -- 1.47400 1.47590 1.47863 1.48113 1.48520 Alpha virt. eigenvalues -- 1.49133 1.49454 1.49923 1.49997 1.50536 Alpha virt. eigenvalues -- 1.51010 1.51463 1.51882 1.52189 1.52534 Alpha virt. eigenvalues -- 1.52664 1.53451 1.54285 1.54493 1.54980 Alpha virt. eigenvalues -- 1.55270 1.55423 1.55854 1.56065 1.56408 Alpha virt. eigenvalues -- 1.56958 1.57125 1.57425 1.57639 1.57983 Alpha virt. eigenvalues -- 1.58501 1.58877 1.59227 1.59743 1.59804 Alpha virt. eigenvalues -- 1.60686 1.61103 1.61616 1.61978 1.62421 Alpha virt. eigenvalues -- 1.62805 1.62963 1.63569 1.64461 1.64856 Alpha virt. eigenvalues -- 1.65004 1.65950 1.66300 1.66735 1.66944 Alpha virt. eigenvalues -- 1.67446 1.68378 1.68806 1.69112 1.70156 Alpha virt. eigenvalues -- 1.70482 1.71079 1.71801 1.72800 1.72921 Alpha virt. eigenvalues -- 1.73643 1.74114 1.74574 1.75149 1.75903 Alpha virt. eigenvalues -- 1.76257 1.76800 1.77204 1.78267 1.79138 Alpha virt. eigenvalues -- 1.79493 1.80082 1.80338 1.80723 1.81280 Alpha virt. eigenvalues -- 1.81937 1.82059 1.83294 1.84309 1.85004 Alpha virt. eigenvalues -- 1.85837 1.86574 1.86777 1.87962 1.88422 Alpha virt. eigenvalues -- 1.88516 1.89535 1.90767 1.91111 1.92451 Alpha virt. eigenvalues -- 1.93252 1.94096 1.95176 1.96955 1.98125 Alpha virt. eigenvalues -- 1.98510 1.99749 2.00766 2.01834 2.03422 Alpha virt. eigenvalues -- 2.03750 2.04388 2.05598 2.07151 2.08036 Alpha virt. eigenvalues -- 2.10091 2.11704 2.12321 2.13894 2.15760 Alpha virt. eigenvalues -- 2.17379 2.19432 2.20049 2.21410 2.22181 Alpha virt. eigenvalues -- 2.23847 2.24465 2.25330 2.25762 2.25962 Alpha virt. eigenvalues -- 2.26937 2.27226 2.27863 2.29326 2.30427 Alpha virt. eigenvalues -- 2.31349 2.32261 2.32807 2.33281 2.33488 Alpha virt. eigenvalues -- 2.34614 2.35126 2.35596 2.36199 2.36829 Alpha virt. eigenvalues -- 2.37158 2.37504 2.37950 2.38913 2.39958 Alpha virt. eigenvalues -- 2.40102 2.40473 2.41623 2.42655 2.43026 Alpha virt. eigenvalues -- 2.43375 2.44198 2.44482 2.45289 2.46067 Alpha virt. eigenvalues -- 2.46410 2.46747 2.47581 2.47999 2.48307 Alpha virt. eigenvalues -- 2.48780 2.49015 2.50137 2.50387 2.50884 Alpha virt. eigenvalues -- 2.51300 2.52015 2.52737 2.52792 2.53117 Alpha virt. eigenvalues -- 2.53612 2.53941 2.54549 2.55314 2.55504 Alpha virt. eigenvalues -- 2.56157 2.56512 2.56706 2.57336 2.57598 Alpha virt. eigenvalues -- 2.58172 2.58966 2.59135 2.59733 2.60067 Alpha virt. eigenvalues -- 2.60334 2.61545 2.61687 2.62296 2.62473 Alpha virt. eigenvalues -- 2.62536 2.63597 2.63902 2.64391 2.65030 Alpha virt. eigenvalues -- 2.65171 2.65449 2.65679 2.66185 2.66434 Alpha virt. eigenvalues -- 2.66870 2.67503 2.67806 2.68397 2.68456 Alpha virt. eigenvalues -- 2.69197 2.69305 2.69556 2.70315 2.70381 Alpha virt. eigenvalues -- 2.70969 2.71320 2.71475 2.72158 2.72391 Alpha virt. eigenvalues -- 2.72495 2.73017 2.73227 2.73534 2.73833 Alpha virt. eigenvalues -- 2.74051 2.74220 2.74679 2.75278 2.75423 Alpha virt. eigenvalues -- 2.75600 2.76039 2.76564 2.76622 2.76857 Alpha virt. eigenvalues -- 2.77401 2.77513 2.77904 2.78690 2.78795 Alpha virt. eigenvalues -- 2.79004 2.79413 2.79971 2.80213 2.80780 Alpha virt. eigenvalues -- 2.81383 2.81556 2.81735 2.81997 2.82327 Alpha virt. eigenvalues -- 2.82383 2.83236 2.83499 2.84293 2.84416 Alpha virt. eigenvalues -- 2.84689 2.85279 2.85548 2.85647 2.86013 Alpha virt. eigenvalues -- 2.86371 2.86711 2.86914 2.87899 2.88128 Alpha virt. eigenvalues -- 2.88793 2.89327 2.89491 2.90029 2.90511 Alpha virt. eigenvalues -- 2.90655 2.91198 2.91522 2.92152 2.92552 Alpha virt. eigenvalues -- 2.92680 2.93215 2.93946 2.94136 2.94239 Alpha virt. eigenvalues -- 2.94654 2.94840 2.95296 2.95790 2.96220 Alpha virt. eigenvalues -- 2.96349 2.96792 2.97169 2.97236 2.97840 Alpha virt. eigenvalues -- 2.98141 2.98370 2.98757 2.99109 2.99579 Alpha virt. eigenvalues -- 2.99859 3.00171 3.00240 3.00499 3.00929 Alpha virt. eigenvalues -- 3.01134 3.01339 3.01808 3.01976 3.02133 Alpha virt. eigenvalues -- 3.02526 3.02749 3.02835 3.03268 3.03517 Alpha virt. eigenvalues -- 3.03972 3.04109 3.04561 3.04700 3.05282 Alpha virt. eigenvalues -- 3.05449 3.06049 3.06379 3.06674 3.06835 Alpha virt. eigenvalues -- 3.07432 3.07508 3.07944 3.08513 3.08681 Alpha virt. eigenvalues -- 3.08957 3.09256 3.09482 3.10285 3.10312 Alpha virt. eigenvalues -- 3.10764 3.10931 3.11106 3.11422 3.11564 Alpha virt. eigenvalues -- 3.11784 3.12319 3.12494 3.12988 3.13328 Alpha virt. eigenvalues -- 3.13350 3.14084 3.14477 3.14825 3.15547 Alpha virt. eigenvalues -- 3.15827 3.15849 3.16585 3.16671 3.17322 Alpha virt. eigenvalues -- 3.17830 3.17978 3.18404 3.19105 3.19548 Alpha virt. eigenvalues -- 3.19822 3.20253 3.20755 3.20966 3.21154 Alpha virt. eigenvalues -- 3.21236 3.22245 3.22739 3.23220 3.23415 Alpha virt. eigenvalues -- 3.23461 3.24292 3.24336 3.24685 3.24859 Alpha virt. eigenvalues -- 3.25335 3.25596 3.25747 3.26095 3.26414 Alpha virt. eigenvalues -- 3.26821 3.27175 3.27341 3.28119 3.28315 Alpha virt. eigenvalues -- 3.28948 3.29334 3.29676 3.30304 3.30371 Alpha virt. eigenvalues -- 3.30761 3.31069 3.31184 3.31718 3.31972 Alpha virt. eigenvalues -- 3.32167 3.32563 3.32783 3.33340 3.33818 Alpha virt. eigenvalues -- 3.33861 3.34439 3.34877 3.35234 3.35628 Alpha virt. eigenvalues -- 3.35823 3.36080 3.36180 3.36747 3.36950 Alpha virt. eigenvalues -- 3.37211 3.37843 3.37984 3.38168 3.38760 Alpha virt. eigenvalues -- 3.38887 3.39137 3.39611 3.39940 3.40062 Alpha virt. eigenvalues -- 3.40325 3.40389 3.40666 3.41400 3.41517 Alpha virt. eigenvalues -- 3.42038 3.42484 3.42761 3.42830 3.43107 Alpha virt. eigenvalues -- 3.43586 3.43934 3.44264 3.44551 3.45213 Alpha virt. eigenvalues -- 3.45390 3.45930 3.46149 3.46659 3.46970 Alpha virt. eigenvalues -- 3.47504 3.48052 3.48152 3.48469 3.49021 Alpha virt. eigenvalues -- 3.49373 3.49898 3.50015 3.50509 3.51155 Alpha virt. eigenvalues -- 3.51674 3.51778 3.51895 3.52386 3.52826 Alpha virt. eigenvalues -- 3.53387 3.53860 3.54404 3.54763 3.54896 Alpha virt. eigenvalues -- 3.55307 3.55538 3.56189 3.56498 3.57407 Alpha virt. eigenvalues -- 3.57546 3.57989 3.58221 3.59289 3.59503 Alpha virt. eigenvalues -- 3.60014 3.60164 3.60605 3.61152 3.61402 Alpha virt. eigenvalues -- 3.61679 3.62182 3.62683 3.63395 3.64080 Alpha virt. eigenvalues -- 3.64188 3.64852 3.65031 3.65843 3.65964 Alpha virt. eigenvalues -- 3.66642 3.67046 3.67431 3.67549 3.68235 Alpha virt. eigenvalues -- 3.68572 3.69058 3.70351 3.70752 3.70912 Alpha virt. eigenvalues -- 3.71327 3.71696 3.72295 3.72866 3.73198 Alpha virt. eigenvalues -- 3.73846 3.74315 3.74555 3.75160 3.75791 Alpha virt. eigenvalues -- 3.76284 3.76879 3.77096 3.77572 3.77632 Alpha virt. eigenvalues -- 3.78047 3.78436 3.78884 3.79191 3.79615 Alpha virt. eigenvalues -- 3.80083 3.80270 3.80898 3.81026 3.81822 Alpha virt. eigenvalues -- 3.82235 3.82670 3.82880 3.83491 3.83930 Alpha virt. eigenvalues -- 3.84609 3.85100 3.85542 3.85807 3.86146 Alpha virt. eigenvalues -- 3.86734 3.87039 3.87644 3.87834 3.88270 Alpha virt. eigenvalues -- 3.88970 3.89463 3.89507 3.89773 3.90202 Alpha virt. eigenvalues -- 3.90865 3.91320 3.91720 3.92325 3.92527 Alpha virt. eigenvalues -- 3.92673 3.92846 3.92941 3.93377 3.93731 Alpha virt. eigenvalues -- 3.94455 3.94884 3.95318 3.95565 3.95999 Alpha virt. eigenvalues -- 3.96397 3.96654 3.97231 3.97441 3.98169 Alpha virt. eigenvalues -- 3.98336 3.98823 3.99623 4.00005 4.00463 Alpha virt. eigenvalues -- 4.00767 4.00911 4.01076 4.01537 4.02148 Alpha virt. eigenvalues -- 4.02417 4.02700 4.02852 4.03310 4.03570 Alpha virt. eigenvalues -- 4.04129 4.04217 4.04446 4.04670 4.05448 Alpha virt. eigenvalues -- 4.05494 4.05648 4.05943 4.06373 4.06896 Alpha virt. eigenvalues -- 4.07137 4.07329 4.08180 4.08233 4.08407 Alpha virt. eigenvalues -- 4.08638 4.09149 4.09261 4.09824 4.10164 Alpha virt. eigenvalues -- 4.10539 4.10739 4.11064 4.11643 4.12061 Alpha virt. eigenvalues -- 4.12158 4.12760 4.12912 4.13287 4.13688 Alpha virt. eigenvalues -- 4.13892 4.13937 4.14399 4.14465 4.15113 Alpha virt. eigenvalues -- 4.15400 4.15907 4.16297 4.16519 4.16902 Alpha virt. eigenvalues -- 4.16986 4.17149 4.17671 4.17848 4.18106 Alpha virt. eigenvalues -- 4.18640 4.18995 4.19178 4.19585 4.19823 Alpha virt. eigenvalues -- 4.20183 4.20549 4.20835 4.21141 4.21318 Alpha virt. eigenvalues -- 4.21690 4.22179 4.22627 4.22697 4.23492 Alpha virt. eigenvalues -- 4.23620 4.24014 4.24911 4.25106 4.26000 Alpha virt. eigenvalues -- 4.26840 4.26964 4.27539 4.28134 4.28588 Alpha virt. eigenvalues -- 4.28793 4.29341 4.30572 4.30984 4.31363 Alpha virt. eigenvalues -- 4.32056 4.32537 4.32770 4.33142 4.33348 Alpha virt. eigenvalues -- 4.33769 4.34373 4.35231 4.35775 4.36277 Alpha virt. eigenvalues -- 4.36450 4.37318 4.38455 4.38911 4.39346 Alpha virt. eigenvalues -- 4.39874 4.40547 4.41279 4.41590 4.41997 Alpha virt. eigenvalues -- 4.42092 4.43718 4.44073 4.44117 4.44815 Alpha virt. eigenvalues -- 4.46526 4.47321 4.47519 4.48277 4.48683 Alpha virt. eigenvalues -- 4.50087 4.50522 4.50679 4.51247 4.51531 Alpha virt. eigenvalues -- 4.51979 4.52722 4.53117 4.53260 4.53697 Alpha virt. eigenvalues -- 4.53989 4.54676 4.55428 4.56329 4.56712 Alpha virt. eigenvalues -- 4.57325 4.58472 4.59672 4.60174 4.61034 Alpha virt. eigenvalues -- 4.61793 4.62414 4.63441 4.63923 4.64016 Alpha virt. eigenvalues -- 4.65513 4.65756 4.66426 4.66803 4.67421 Alpha virt. eigenvalues -- 4.67666 4.68280 4.68873 4.69348 4.69471 Alpha virt. eigenvalues -- 4.70271 4.70827 4.71012 4.71286 4.71873 Alpha virt. eigenvalues -- 4.72298 4.72886 4.73143 4.73679 4.74313 Alpha virt. eigenvalues -- 4.74809 4.75704 4.76138 4.76460 4.76861 Alpha virt. eigenvalues -- 4.77201 4.77807 4.78422 4.78904 4.79252 Alpha virt. eigenvalues -- 4.79491 4.80115 4.80677 4.81252 4.82104 Alpha virt. eigenvalues -- 4.82469 4.82947 4.83553 4.84050 4.85332 Alpha virt. eigenvalues -- 4.85962 4.86518 4.86849 4.87368 4.88002 Alpha virt. eigenvalues -- 4.88798 4.89428 4.89830 4.89932 4.90074 Alpha virt. eigenvalues -- 4.91129 4.91568 4.92047 4.92722 4.93224 Alpha virt. eigenvalues -- 4.93837 4.94275 4.94808 4.95426 4.95668 Alpha virt. eigenvalues -- 4.96198 4.96796 4.97778 4.98237 4.98458 Alpha virt. eigenvalues -- 4.98745 4.99611 5.00136 5.00785 5.01170 Alpha virt. eigenvalues -- 5.02161 5.02412 5.02622 5.03556 5.03772 Alpha virt. eigenvalues -- 5.04431 5.05557 5.05848 5.05980 5.06645 Alpha virt. eigenvalues -- 5.07180 5.08481 5.08693 5.09037 5.09505 Alpha virt. eigenvalues -- 5.09968 5.10252 5.10925 5.11427 5.11602 Alpha virt. eigenvalues -- 5.12391 5.12860 5.13400 5.13693 5.13870 Alpha virt. eigenvalues -- 5.15272 5.15765 5.16014 5.16415 5.16683 Alpha virt. eigenvalues -- 5.16913 5.17110 5.19164 5.19358 5.20045 Alpha virt. eigenvalues -- 5.20813 5.20957 5.21642 5.21691 5.23017 Alpha virt. eigenvalues -- 5.23647 5.24036 5.24925 5.25274 5.25612 Alpha virt. eigenvalues -- 5.25863 5.26434 5.26798 5.27442 5.27807 Alpha virt. eigenvalues -- 5.28007 5.28487 5.29282 5.29700 5.30336 Alpha virt. eigenvalues -- 5.30775 5.31809 5.32180 5.33187 5.33562 Alpha virt. eigenvalues -- 5.34154 5.34820 5.35234 5.35430 5.35955 Alpha virt. eigenvalues -- 5.37531 5.38377 5.39416 5.40094 5.42620 Alpha virt. eigenvalues -- 5.43370 5.45315 5.45901 5.48043 5.49397 Alpha virt. eigenvalues -- 5.49719 5.50428 5.53062 5.59434 5.59657 Alpha virt. eigenvalues -- 5.61788 5.61942 5.66868 5.67539 5.68891 Alpha virt. eigenvalues -- 5.69958 5.71445 5.72133 5.73246 5.73418 Alpha virt. eigenvalues -- 5.73871 5.74688 5.75236 5.75570 5.76317 Alpha virt. eigenvalues -- 5.76753 5.77484 5.78002 5.78666 5.79557 Alpha virt. eigenvalues -- 5.80092 5.80921 5.81847 5.82456 5.82859 Alpha virt. eigenvalues -- 5.84243 5.86288 5.89794 5.92024 5.95279 Alpha virt. eigenvalues -- 6.00129 6.06591 6.10342 6.18168 6.20426 Alpha virt. eigenvalues -- 6.25846 6.30338 6.41968 6.62153 6.88171 Alpha virt. eigenvalues -- 9.50286 9.72706 10.33031 11.05002 11.18091 Alpha virt. eigenvalues -- 11.27508 11.30557 12.00857 12.24094 12.24878 Alpha virt. eigenvalues -- 12.34387 12.78317 12.90638 12.91189 12.94093 Alpha virt. eigenvalues -- 12.98000 13.01519 13.04073 13.08167 13.09637 Alpha virt. eigenvalues -- 13.18137 13.21732 13.25108 13.43248 13.56049 Alpha virt. eigenvalues -- 41.75216 Condensed to atoms (all electrons): Mulliken charges: 1 1 Ru -1.002370 2 P 0.756135 3 C -0.312034 4 C -0.667860 5 C -0.665150 6 C -0.368390 7 C -0.697460 8 C -0.635813 9 C -0.264813 10 N 0.022774 11 C 0.081246 12 C -0.201249 13 N 0.167014 14 C -0.079042 15 C -0.587672 16 C -0.649949 17 C -0.595776 18 C -0.497602 19 C -0.258072 20 C -0.245402 21 C -0.256518 22 C -0.233379 23 C -0.255024 24 H 0.327933 25 H 0.240040 26 H 0.246225 27 H 0.237987 28 H 0.246711 29 H 0.228901 30 H 0.235116 31 H 0.344895 32 H 0.228787 33 H 0.249150 34 H 0.250041 35 H 0.215536 36 H 0.248961 37 H 0.231486 38 H 0.302842 39 H 0.230396 40 H 0.229536 41 H 0.199742 42 H 0.232296 43 H 0.225316 44 H 0.227357 45 H 0.232622 46 H 0.232476 47 H 0.203046 48 H 0.251058 49 H 0.159233 50 H 0.250353 51 H 0.332164 52 H 0.285982 53 H 0.299474 54 H 0.302807 55 H 0.306024 56 C -0.522281 57 C -0.096595 58 C -0.212551 59 H 0.241629 60 H 0.236439 61 H 0.281120 62 H 0.312343 63 H 0.199366 64 C -0.657450 65 H 0.218401 66 H 0.194086 67 H 0.217407 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ru -1.002370 2 P 0.756135 3 C 0.015899 4 C 0.056392 5 C 0.045577 6 C -0.023495 7 C 0.030518 8 C 0.060170 9 C -0.264813 10 N 0.222140 11 C 0.081246 12 C 0.101593 13 N 0.167014 14 C -0.079042 15 C 0.072003 16 C 0.035021 17 C 0.072367 18 C 0.163042 19 C 0.074093 20 C 0.040580 21 C 0.042956 22 C 0.069428 23 C 0.051000 56 C -0.044213 57 C 0.184525 58 C 0.099792 64 C -0.027556 Electronic spatial extent (au): = 10230.0335 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.3941 Y= 6.1851 Z= -1.5576 Tot= 9.7650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -144.9507 YY= -153.6443 ZZ= -183.4107 XY= -6.2203 XZ= -1.4273 YZ= -6.6406 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.7178 YY= 7.0243 ZZ= -22.7422 XY= -6.2203 XZ= -1.4273 YZ= -6.6406 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -76.7502 YYY= 36.8888 ZZZ= -12.4952 XYY= -15.5757 XXY= -5.0845 XXZ= -14.6139 XZZ= 15.2930 YZZ= 16.9302 YYZ= 10.4081 XYZ= 11.1209 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6758.3895 YYYY= -4184.5098 ZZZZ= -2261.6922 XXXY= -120.9009 XXXZ= -8.6403 YYYX= -177.3616 YYYZ= -104.4180 ZZZX= -46.3962 ZZZY= -31.6322 XXYY= -1732.2089 XXZZ= -1610.5867 YYZZ= -1086.6815 XXYZ= -57.5895 YYXZ= 35.7288 ZZXY= -6.2901 N-N= 3.328504215734D+03 E-N=-9.970202814673D+03 KE= 1.370616408099D+03 1\1\GINC-NODE12\SP\RMN15\GenECP\C23H40N2P1Ru1(1+)\ACOOKSY\13-May-2020\ 0\\# mn15/genecp scrf=(cpcm,solvent=acetone)\\exo-E pathway\\1,1\Ru,0, -0.107195,-0.237543,2.067939\P,0,-0.973482,0.770107,0.187704\C,0,-0.91 5095,2.666094,0.332713\C,0,0.462323,3.226382,-0.048144\C,0,-2.056168,3 .470183,-0.303312\C,0,-2.576018,0.412842,-0.775803\C,0,-3.823742,0.414 43,0.11866\C,0,-2.505867,-0.885847,-1.596373\C,0,0.190303,0.342163,-1. 232489\N,0,1.018443,-0.699131,-1.056191\C,0,1.711673,-1.007958,-2.2067 67\C,0,1.270341,-0.103214,-3.137749\N,0,0.336621,0.717586,-2.519589\C, 0,2.743644,-2.102377,-2.257145\C,0,2.133411,-3.4004,-1.692022\C,0,3.18 9705,-2.317169,-3.709907\C,0,3.951275,-1.677976,-1.394048\C,0,-0.45997 3,1.714823,-3.226524\C,0,2.002876,0.418588,1.698104\C,0,2.043564,-0.95 7268,2.089793\C,0,1.490597,-1.036044,3.408646\C,0,1.148532,0.290855,3. 82957\C,0,1.470953,1.2016,2.780478\H,0,-1.016536,2.753868,1.426216\H,0 ,0.521977,4.286568,0.249266\H,0,0.640196,3.177665,-1.134974\H,0,1.2769 83,2.68699,0.455979\H,0,-2.033744,3.466942,-1.405001\H,0,-1.965213,4.5 22041,0.015673\H,0,-3.04566,3.108777,0.011669\H,0,-2.660001,1.2575,-1. 478695\H,0,-3.881151,1.301558,0.768013\H,0,-3.854943,-0.480501,0.75793 3\H,0,-4.721495,0.404303,-0.521653\H,0,-1.756104,-0.838591,-2.401763\H ,0,-2.27157,-1.759083,-0.969071\H,0,-3.487489,-1.064597,-2.066404\H,0, 1.546122,0.032033,-4.178206\H,0,1.26392,-3.722362,-2.287717\H,0,2.8897 11,-4.200499,-1.715489\H,0,1.811657,-3.273339,-0.643643\H,0,2.340708,- 2.617582,-4.345531\H,0,3.640258,-1.400796,-4.126019\H,0,3.947963,-3.11 4231,-3.747275\H,0,4.707846,-2.478818,-1.400567\H,0,4.412295,-0.757644 ,-1.787696\H,0,3.652669,-1.497929,-0.347785\H,0,-1.313009,1.225838,-3. 722449\H,0,-0.823208,2.455789,-2.509976\H,0,0.171465,2.210656,-3.97637 1\H,0,2.366332,0.814097,0.752231\H,0,2.465677,-1.78375,1.522076\H,0,1. 367114,-1.943221,3.995327\H,0,0.704698,0.557217,4.784649\H,0,1.366742, 2.282651,2.806844\C,0,-1.453372,-1.975787,1.824557\C,0,-1.655505,-1.31 2228,3.071506\C,0,-2.070647,0.048985,3.110672\H,0,-1.009102,-2.974473, 1.850657\H,0,-2.178459,-1.821352,1.026838\H,0,-1.275331,-1.766703,3.99 2365\H,0,-2.816796,0.368373,2.387077\H,0,1.038983,-1.167645,-0.138436\ C,0,-2.13132,0.794667,4.42388\H,0,-1.865658,1.858015,4.298733\H,0,-1.4 42805,0.357508,5.164667\H,0,-3.150916,0.758358,4.850353\\Version=ES64L -G16RevB.01\State=1-A\HF=-1444.7166578\RMSD=2.294e-09\Dipole=0.3484742 ,0.9986685,-3.6933621\Quadrupole=-8.0945531,-5.0443433,13.1388964,-10. 4582325,-4.6602135,-2.9762277\PG=C01 [X(C23H40N2P1Ru1)]\\@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 1 days 2 hours 3 minutes 46.9 seconds. Elapsed time: 0 days 6 hours 31 minutes 2.5 seconds. File lengths (MBytes): RWF= 1176 Int= 0 D2E= 0 Chk= 120 Scr= 1 Normal termination of Gaussian 16 at Wed May 13 12:18:42 2020.