Entering Gaussian System, Link 0=/opt/acooksy/g16B01/g16/g16 Input=/home/acooksy/cooksy/doug_zip-butene/mn15_ccpvtz/exoE_09.gjf Output=/home/acooksy/cooksy/doug_zip-butene/mn15_ccpvtz/exoE_09.log Initial command: /opt/acooksy/g16B01/g16/l1.exe "/scratch/acooksy/gxx.27422/Gau-27426.inp" -scrdir="/scratch/acooksy/gxx.27422/" Entering Link 1 = /opt/acooksy/g16B01/g16/l1.exe PID= 27427. 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 -0.10148 -0.22805 1.66344 P -0.91731 0.92177 -0.28736 C -0.39394 2.74313 -0.33677 C 1.10083 2.84064 -0.67768 C -1.18536 3.67175 -1.26699 C -2.72507 0.96445 -0.7952 C -3.59304 1.62662 0.28466 C -3.26386 -0.39946 -1.25709 C -0.06351 0.16214 -1.72763 N 1.01623 -0.58115 -1.50213 C 1.50631 -0.96838 -2.72279 C 0.70077 -0.44212 -3.71116 N -0.29114 0.28082 -3.08215 C 2.7381 -1.83386 -2.83949 C 2.49282 -3.15716 -2.08875 C 3.04504 -2.12436 -4.3148 C 3.92905 -1.09909 -2.19419 C -1.38564 0.92329 -3.80101 C 1.96992 0.54641 1.93973 C 1.77968 -0.61789 2.76172 C 0.75252 -0.33699 3.71005 C 0.2753 0.99694 3.47053 C 1.04693 1.53787 2.39697 H -0.56822 3.07956 0.69829 H 1.45407 3.87026 -0.50195 H 1.25677 2.60092 -1.74203 H 1.72229 2.1485 -0.09629 H -0.97904 3.44668 -2.32469 H -0.84722 4.70697 -1.0926 H -2.27086 3.64324 -1.0976 H -2.73461 1.6275 -1.67155 H -3.23093 2.63771 0.5299 H -3.61454 1.04687 1.21832 H -4.62876 1.71992 -0.08235 H -2.5727 -0.89686 -1.95594 H -3.44844 -1.09273 -0.42365 H -4.22728 -0.25169 -1.77314 H 0.73663 -0.51935 -4.79355 H 1.65111 -3.71204 -2.53639 H 3.39361 -3.79124 -2.13637 H 2.25974 -2.95841 -1.02953 H 2.2088 -2.65904 -4.79591 H 3.23152 -1.19052 -4.87131 H 3.945 -2.75453 -4.39414 H 4.83154 -1.73119 -2.23727 H 4.13878 -0.1539 -2.72218 H 3.70927 -0.86863 -1.13878 H -2.31572 0.34257 -3.70638 H -1.55524 1.93943 -3.42712 H -1.11031 0.98478 -4.86225 H 2.68988 0.64881 1.13311 H 2.32001 -1.55795 2.66813 H 0.37497 -1.023 4.46402 H -0.50745 1.51065 4.02233 H 0.93855 2.53728 1.99039 C -0.57631 -2.30055 0.71059 C -1.20765 -2.00381 2.01841 C -2.18151 -0.99899 2.13566 H 0.04301 -3.20692 0.71503 H -1.24823 -2.26658 -0.15558 H -0.86895 -2.5548 2.89947 H -2.78961 -0.78297 1.26533 H 0.26918 -1.49325 0.4001 C -2.80001 -0.65244 3.46584 H -3.0809 0.41234 3.50699 H -2.107 -0.85663 4.2974 H -3.71884 -1.24312 3.63417 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 -1.475969 -0.913432 -0.003712 2 15 0 -0.391333 1.222457 0.230412 3 6 0 -0.456377 1.886720 2.004741 4 6 0 0.514459 1.089680 2.889210 5 6 0 -0.199602 3.386926 2.198221 6 6 0 -0.801344 2.723306 -0.821769 7 6 0 -2.265663 3.148821 -0.641122 8 6 0 -0.389849 2.569268 -2.295138 9 6 0 1.396613 0.929182 -0.082067 10 7 0 1.847111 -0.321848 -0.047988 11 6 0 3.204385 -0.271228 -0.236125 12 6 0 3.582392 1.046901 -0.385619 13 7 0 2.438295 1.810006 -0.281235 14 6 0 4.044824 -1.525494 -0.257586 15 6 0 3.537162 -2.448796 -1.382172 16 6 0 5.518322 -1.173124 -0.502073 17 6 0 3.899375 -2.248664 1.095380 18 6 0 2.426664 3.256712 -0.466585 19 6 0 -0.900805 -2.033681 1.835053 20 6 0 -1.475091 -2.942235 0.879972 21 6 0 -2.826285 -2.552771 0.643596 22 6 0 -3.098369 -1.381706 1.430403 23 6 0 -1.916203 -1.086773 2.176095 24 1 0 -1.496635 1.684099 2.307584 25 1 0 0.328393 1.326758 3.949849 26 1 0 1.552856 1.371965 2.651162 27 1 0 0.434491 0.004669 2.749113 28 1 0 0.853647 3.639710 2.001464 29 1 0 -0.392611 3.637994 3.254697 30 1 0 -0.845221 4.027027 1.580746 31 1 0 -0.176353 3.520141 -0.394958 32 1 0 -2.504090 3.335814 0.418008 33 1 0 -2.970652 2.390694 -1.010601 34 1 0 -2.448118 4.083472 -1.197224 35 1 0 0.631277 2.168179 -2.394806 36 1 0 -1.062193 1.908898 -2.861861 37 1 0 -0.420403 3.557273 -2.784258 38 1 0 4.549217 1.508540 -0.561554 39 1 0 3.639535 -1.961268 -2.366342 40 1 0 4.119405 -3.385066 -1.394178 41 1 0 2.475230 -2.698515 -1.221847 42 1 0 5.648268 -0.661923 -1.470813 43 1 0 5.905888 -0.517617 0.295829 44 1 0 6.126832 -2.091208 -0.515271 45 1 0 4.478107 -3.187224 1.086513 46 1 0 4.270928 -1.616688 1.919219 47 1 0 2.840812 -2.488226 1.288611 48 1 0 2.024364 3.525564 -1.455080 49 1 0 1.828855 3.745341 0.311201 50 1 0 3.459819 3.621011 -0.391210 51 1 0 0.111207 -2.073716 2.227082 52 1 0 -0.961762 -3.778237 0.408771 53 1 0 -3.521092 -3.039126 -0.036347 54 1 0 -4.038158 -0.837630 1.473339 55 1 0 -1.807936 -0.268018 2.878792 56 6 0 -0.473914 -1.258901 -2.078602 57 6 0 -1.954742 -1.305455 -2.033501 58 6 0 -2.702580 -0.150698 -1.752282 59 1 0 -0.015059 -2.178045 -2.465519 60 1 0 -0.044465 -0.360540 -2.538387 61 1 0 -2.452338 -2.267190 -2.181911 62 1 0 -2.274953 0.805846 -2.028102 63 1 0 0.031891 -1.240938 -0.980052 64 6 0 -4.206361 -0.189659 -1.656569 65 1 0 -4.577778 0.563670 -0.943204 66 1 0 -4.563282 -1.178571 -1.327779 67 1 0 -4.665189 0.030125 -2.637720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2171246 0.1446650 0.1188948 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 3314.5134902668 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= 117292 LenP2D= 289069. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1432 RedAO= T EigKep= 6.23D-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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.62D-14 for 3730. Iteration 1 A*A^-1 deviation from orthogonality is 1.09D-14 for 3728 2473. Iteration 1 A^-1*A deviation from unit magnitude is 1.62D-14 for 3730. Iteration 1 A^-1*A deviation from orthogonality is 6.99D-15 for 3728 2473. Error on total polarization charges = 0.01801 SCF Done: E(RMN15) = -1444.71308297 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0541 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.21824 -14.18535 -14.10827 -10.12811 -10.10508 Alpha occ. eigenvalues -- -10.10228 -10.10114 -10.10001 -10.09876 -10.09812 Alpha occ. eigenvalues -- -10.09699 -10.09380 -10.09126 -10.08969 -10.08935 Alpha occ. eigenvalues -- -10.08529 -10.08147 -10.07449 -10.06361 -10.06106 Alpha occ. eigenvalues -- -10.06026 -10.05913 -10.05805 -10.04449 -10.04370 Alpha occ. eigenvalues -- -10.04324 -6.43471 -4.79810 -4.79639 -4.79273 Alpha occ. eigenvalues -- -2.97196 -1.87449 -1.85359 -1.84829 -1.07735 Alpha occ. eigenvalues -- -0.95941 -0.94844 -0.88494 -0.87653 -0.86884 Alpha occ. eigenvalues -- -0.84758 -0.80576 -0.80033 -0.79026 -0.78672 Alpha occ. eigenvalues -- -0.77048 -0.74987 -0.74130 -0.73323 -0.72957 Alpha occ. eigenvalues -- -0.71262 -0.71050 -0.66594 -0.64730 -0.63886 Alpha occ. eigenvalues -- -0.62763 -0.61619 -0.61422 -0.60754 -0.60372 Alpha occ. eigenvalues -- -0.57307 -0.55312 -0.54628 -0.53435 -0.52908 Alpha occ. eigenvalues -- -0.51922 -0.51680 -0.51068 -0.50350 -0.49998 Alpha occ. eigenvalues -- -0.49329 -0.48970 -0.48498 -0.48104 -0.47712 Alpha occ. eigenvalues -- -0.46773 -0.46590 -0.46423 -0.46128 -0.45897 Alpha occ. eigenvalues -- -0.45554 -0.45307 -0.44983 -0.44717 -0.44579 Alpha occ. eigenvalues -- -0.44308 -0.43415 -0.42880 -0.42465 -0.42358 Alpha occ. eigenvalues -- -0.42042 -0.41423 -0.40617 -0.40479 -0.39974 Alpha occ. eigenvalues -- -0.39813 -0.39478 -0.37653 -0.37520 -0.37373 Alpha occ. eigenvalues -- -0.36448 -0.36123 -0.35754 -0.34476 -0.33398 Alpha occ. eigenvalues -- -0.32633 -0.32059 -0.29601 -0.29380 -0.27533 Alpha occ. eigenvalues -- -0.27137 Alpha virt. eigenvalues -- -0.04578 -0.02378 -0.00828 0.00962 0.02181 Alpha virt. eigenvalues -- 0.02325 0.02651 0.02985 0.03857 0.05018 Alpha virt. eigenvalues -- 0.05407 0.05483 0.05808 0.06047 0.06312 Alpha virt. eigenvalues -- 0.06610 0.06833 0.07367 0.08138 0.08727 Alpha virt. eigenvalues -- 0.08921 0.09217 0.09498 0.09787 0.10310 Alpha virt. eigenvalues -- 0.11018 0.11174 0.11309 0.11868 0.12056 Alpha virt. eigenvalues -- 0.12169 0.12536 0.12842 0.13163 0.13628 Alpha virt. eigenvalues -- 0.13780 0.13984 0.14298 0.14420 0.14869 Alpha virt. eigenvalues -- 0.15057 0.15600 0.15822 0.15978 0.16356 Alpha virt. eigenvalues -- 0.16689 0.17021 0.17203 0.17484 0.17586 Alpha virt. eigenvalues -- 0.17919 0.18136 0.18372 0.18754 0.18921 Alpha virt. eigenvalues -- 0.19145 0.19428 0.19507 0.19616 0.20014 Alpha virt. eigenvalues -- 0.20451 0.20607 0.20873 0.21597 0.21907 Alpha virt. eigenvalues -- 0.22166 0.22471 0.22608 0.22745 0.23339 Alpha virt. eigenvalues -- 0.23826 0.24147 0.24646 0.24679 0.25039 Alpha virt. eigenvalues -- 0.25266 0.25713 0.26094 0.27049 0.27262 Alpha virt. eigenvalues -- 0.27457 0.27852 0.28124 0.28774 0.28984 Alpha virt. eigenvalues -- 0.29649 0.30019 0.30396 0.30656 0.31130 Alpha virt. eigenvalues -- 0.31638 0.31761 0.32578 0.32838 0.33035 Alpha virt. eigenvalues -- 0.33130 0.33507 0.33742 0.34032 0.34711 Alpha virt. eigenvalues -- 0.34878 0.35477 0.35912 0.36143 0.36259 Alpha virt. eigenvalues -- 0.37298 0.37643 0.37775 0.38011 0.38388 Alpha virt. eigenvalues -- 0.38669 0.38978 0.39514 0.39715 0.39892 Alpha virt. eigenvalues -- 0.40396 0.40654 0.41043 0.41471 0.41824 Alpha virt. eigenvalues -- 0.42256 0.42332 0.42478 0.42795 0.43389 Alpha virt. eigenvalues -- 0.43573 0.44018 0.44413 0.45055 0.45270 Alpha virt. eigenvalues -- 0.45576 0.45744 0.46109 0.46589 0.46705 Alpha virt. eigenvalues -- 0.47470 0.47874 0.48114 0.48547 0.48790 Alpha virt. eigenvalues -- 0.48971 0.49244 0.49436 0.49911 0.50146 Alpha virt. eigenvalues -- 0.50281 0.50501 0.51018 0.51090 0.51246 Alpha virt. eigenvalues -- 0.51425 0.51721 0.51965 0.52302 0.52473 Alpha virt. eigenvalues -- 0.52685 0.52889 0.53096 0.53424 0.53662 Alpha virt. eigenvalues -- 0.53935 0.54333 0.54468 0.54598 0.54746 Alpha virt. eigenvalues -- 0.54838 0.55500 0.55579 0.55958 0.56216 Alpha virt. eigenvalues -- 0.56267 0.56383 0.56711 0.57043 0.57369 Alpha virt. eigenvalues -- 0.57637 0.58014 0.58426 0.58777 0.59120 Alpha virt. eigenvalues -- 0.59249 0.59679 0.60119 0.60344 0.60434 Alpha virt. eigenvalues -- 0.60658 0.61450 0.61671 0.61935 0.62252 Alpha virt. eigenvalues -- 0.62824 0.63064 0.63575 0.63819 0.63913 Alpha virt. eigenvalues -- 0.64384 0.64847 0.64909 0.65394 0.66116 Alpha virt. eigenvalues -- 0.66479 0.66916 0.67284 0.67611 0.68082 Alpha virt. eigenvalues -- 0.68577 0.69703 0.69857 0.70202 0.70531 Alpha virt. eigenvalues -- 0.70686 0.71505 0.71547 0.72177 0.72393 Alpha virt. eigenvalues -- 0.72449 0.73346 0.74193 0.74684 0.75213 Alpha virt. eigenvalues -- 0.75741 0.76084 0.76428 0.76929 0.77172 Alpha virt. eigenvalues -- 0.77507 0.78126 0.78455 0.79159 0.79890 Alpha virt. eigenvalues -- 0.80066 0.80956 0.81346 0.81666 0.82012 Alpha virt. eigenvalues -- 0.82632 0.83067 0.83166 0.83714 0.84300 Alpha virt. eigenvalues -- 0.84675 0.85097 0.85555 0.85932 0.85984 Alpha virt. eigenvalues -- 0.86765 0.87564 0.87724 0.87916 0.88825 Alpha virt. eigenvalues -- 0.89324 0.89607 0.89787 0.90177 0.90840 Alpha virt. eigenvalues -- 0.91209 0.91554 0.91629 0.92071 0.92306 Alpha virt. eigenvalues -- 0.92337 0.93352 0.93432 0.94029 0.94231 Alpha virt. eigenvalues -- 0.94839 0.95213 0.95499 0.95893 0.96463 Alpha virt. eigenvalues -- 0.96922 0.97488 0.97817 0.98134 0.98549 Alpha virt. eigenvalues -- 0.98634 0.98963 0.99193 0.99778 1.00045 Alpha virt. eigenvalues -- 1.00344 1.00776 1.00825 1.01194 1.01480 Alpha virt. eigenvalues -- 1.02207 1.02278 1.02688 1.02922 1.03453 Alpha virt. eigenvalues -- 1.03590 1.04233 1.04757 1.04919 1.05310 Alpha virt. eigenvalues -- 1.05521 1.06258 1.06663 1.07056 1.07436 Alpha virt. eigenvalues -- 1.07860 1.08256 1.08646 1.08726 1.09285 Alpha virt. eigenvalues -- 1.09709 1.09909 1.10298 1.10605 1.10994 Alpha virt. eigenvalues -- 1.11388 1.11666 1.11933 1.12421 1.12710 Alpha virt. eigenvalues -- 1.13264 1.13600 1.13659 1.13833 1.14186 Alpha virt. eigenvalues -- 1.14657 1.15291 1.15478 1.15820 1.15940 Alpha virt. eigenvalues -- 1.16303 1.16509 1.16841 1.17061 1.17702 Alpha virt. eigenvalues -- 1.17767 1.18528 1.18970 1.19291 1.19462 Alpha virt. eigenvalues -- 1.19554 1.20120 1.20337 1.20976 1.21649 Alpha virt. eigenvalues -- 1.21925 1.22340 1.22462 1.23018 1.23274 Alpha virt. eigenvalues -- 1.23744 1.23867 1.24140 1.24301 1.24960 Alpha virt. eigenvalues -- 1.25429 1.25522 1.26068 1.26259 1.26509 Alpha virt. eigenvalues -- 1.26836 1.27138 1.27438 1.27771 1.27957 Alpha virt. eigenvalues -- 1.28205 1.28732 1.29002 1.29190 1.29300 Alpha virt. eigenvalues -- 1.29786 1.30216 1.30333 1.30655 1.30988 Alpha virt. eigenvalues -- 1.31347 1.31765 1.32038 1.32471 1.32740 Alpha virt. eigenvalues -- 1.32884 1.33563 1.33749 1.34053 1.34224 Alpha virt. eigenvalues -- 1.34508 1.34874 1.35424 1.35480 1.35723 Alpha virt. eigenvalues -- 1.36063 1.36490 1.36691 1.37007 1.37334 Alpha virt. eigenvalues -- 1.37632 1.37983 1.38048 1.38561 1.38750 Alpha virt. eigenvalues -- 1.39047 1.39557 1.40369 1.40430 1.41032 Alpha virt. eigenvalues -- 1.41209 1.41584 1.41735 1.42176 1.42526 Alpha virt. eigenvalues -- 1.42885 1.43588 1.43612 1.44090 1.45132 Alpha virt. eigenvalues -- 1.45150 1.45472 1.46028 1.46287 1.46601 Alpha virt. eigenvalues -- 1.47012 1.47479 1.47875 1.48156 1.48307 Alpha virt. eigenvalues -- 1.48615 1.49360 1.50039 1.50269 1.50709 Alpha virt. eigenvalues -- 1.51563 1.51614 1.51770 1.52424 1.52813 Alpha virt. eigenvalues -- 1.53159 1.53410 1.53627 1.54342 1.54763 Alpha virt. eigenvalues -- 1.55062 1.55818 1.56094 1.56204 1.56520 Alpha virt. eigenvalues -- 1.57219 1.57297 1.57793 1.58120 1.58730 Alpha virt. eigenvalues -- 1.58945 1.59379 1.59738 1.59895 1.60105 Alpha virt. eigenvalues -- 1.60668 1.61083 1.61242 1.61323 1.62468 Alpha virt. eigenvalues -- 1.62730 1.63301 1.63458 1.64004 1.65070 Alpha virt. eigenvalues -- 1.65492 1.65985 1.66458 1.66745 1.67517 Alpha virt. eigenvalues -- 1.67868 1.68395 1.69454 1.69542 1.69996 Alpha virt. eigenvalues -- 1.71043 1.71563 1.72019 1.72608 1.73438 Alpha virt. eigenvalues -- 1.73942 1.74389 1.75013 1.75399 1.76337 Alpha virt. eigenvalues -- 1.76745 1.77605 1.77728 1.77961 1.78954 Alpha virt. eigenvalues -- 1.79069 1.79643 1.80265 1.81040 1.81564 Alpha virt. eigenvalues -- 1.82101 1.82446 1.83708 1.84510 1.85191 Alpha virt. eigenvalues -- 1.86289 1.86919 1.87729 1.88073 1.88696 Alpha virt. eigenvalues -- 1.90057 1.90941 1.91454 1.92929 1.93429 Alpha virt. eigenvalues -- 1.94401 1.95448 1.95587 1.96383 1.96796 Alpha virt. eigenvalues -- 1.98621 1.99630 2.00573 2.01114 2.02326 Alpha virt. eigenvalues -- 2.03598 2.04904 2.05899 2.06911 2.07633 Alpha virt. eigenvalues -- 2.08001 2.09491 2.13524 2.14300 2.14786 Alpha virt. eigenvalues -- 2.15768 2.16830 2.19329 2.20791 2.23453 Alpha virt. eigenvalues -- 2.23767 2.23906 2.25490 2.26389 2.26986 Alpha virt. eigenvalues -- 2.27512 2.27706 2.28578 2.29406 2.30092 Alpha virt. eigenvalues -- 2.31560 2.32519 2.32722 2.33488 2.34064 Alpha virt. eigenvalues -- 2.34734 2.35465 2.35806 2.36885 2.37265 Alpha virt. eigenvalues -- 2.37745 2.38283 2.39233 2.39921 2.40448 Alpha virt. eigenvalues -- 2.40562 2.41243 2.42400 2.42465 2.43019 Alpha virt. eigenvalues -- 2.43573 2.44056 2.44167 2.44899 2.45500 Alpha virt. eigenvalues -- 2.46078 2.46785 2.48259 2.48652 2.49111 Alpha virt. eigenvalues -- 2.49351 2.49852 2.50499 2.50954 2.52020 Alpha virt. eigenvalues -- 2.52236 2.52572 2.53379 2.53740 2.54056 Alpha virt. eigenvalues -- 2.54262 2.54791 2.55034 2.55433 2.55744 Alpha virt. eigenvalues -- 2.56100 2.56560 2.56917 2.57109 2.57679 Alpha virt. eigenvalues -- 2.58270 2.58577 2.59131 2.59368 2.59875 Alpha virt. eigenvalues -- 2.60195 2.60459 2.60879 2.61146 2.61767 Alpha virt. eigenvalues -- 2.62545 2.62750 2.63729 2.63878 2.64248 Alpha virt. eigenvalues -- 2.64561 2.65031 2.65449 2.66118 2.66359 Alpha virt. eigenvalues -- 2.67118 2.67380 2.67449 2.67814 2.68180 Alpha virt. eigenvalues -- 2.68770 2.69273 2.69719 2.70100 2.70973 Alpha virt. eigenvalues -- 2.71358 2.71690 2.72102 2.72182 2.72752 Alpha virt. eigenvalues -- 2.72981 2.73101 2.73410 2.73428 2.73725 Alpha virt. eigenvalues -- 2.74479 2.74744 2.75075 2.75405 2.75580 Alpha virt. eigenvalues -- 2.75886 2.76001 2.76461 2.76870 2.76995 Alpha virt. eigenvalues -- 2.77362 2.77672 2.78293 2.78415 2.78961 Alpha virt. eigenvalues -- 2.79388 2.79624 2.80301 2.80597 2.80988 Alpha virt. eigenvalues -- 2.81286 2.81706 2.82143 2.82319 2.83034 Alpha virt. eigenvalues -- 2.83212 2.83526 2.83914 2.84254 2.84605 Alpha virt. eigenvalues -- 2.85090 2.85427 2.85797 2.86198 2.86305 Alpha virt. eigenvalues -- 2.87480 2.87740 2.87862 2.88110 2.88459 Alpha virt. eigenvalues -- 2.89046 2.89383 2.90079 2.90131 2.90634 Alpha virt. eigenvalues -- 2.91187 2.91636 2.92217 2.92888 2.93085 Alpha virt. eigenvalues -- 2.93403 2.93651 2.94023 2.94373 2.94644 Alpha virt. eigenvalues -- 2.94848 2.95527 2.95884 2.95942 2.96180 Alpha virt. eigenvalues -- 2.96368 2.96937 2.97518 2.98066 2.98250 Alpha virt. eigenvalues -- 2.98534 2.98761 2.98983 2.99146 2.99491 Alpha virt. eigenvalues -- 2.99851 3.00113 3.00205 3.00795 3.00945 Alpha virt. eigenvalues -- 3.01011 3.01319 3.01712 3.02237 3.02506 Alpha virt. eigenvalues -- 3.02660 3.02918 3.03219 3.03722 3.03885 Alpha virt. eigenvalues -- 3.04115 3.04462 3.04981 3.05421 3.05664 Alpha virt. eigenvalues -- 3.05954 3.06048 3.06400 3.06984 3.07304 Alpha virt. eigenvalues -- 3.07742 3.07994 3.08210 3.08392 3.08763 Alpha virt. eigenvalues -- 3.08986 3.09589 3.10005 3.10187 3.10306 Alpha virt. eigenvalues -- 3.10871 3.11067 3.11271 3.11853 3.12032 Alpha virt. eigenvalues -- 3.12970 3.13154 3.13316 3.13740 3.13963 Alpha virt. eigenvalues -- 3.14284 3.14667 3.14953 3.15374 3.15479 Alpha virt. eigenvalues -- 3.15959 3.16234 3.16965 3.17478 3.17760 Alpha virt. eigenvalues -- 3.18111 3.18526 3.18548 3.18791 3.18962 Alpha virt. eigenvalues -- 3.19686 3.19979 3.20365 3.20574 3.20785 Alpha virt. eigenvalues -- 3.21414 3.21708 3.21929 3.22652 3.23728 Alpha virt. eigenvalues -- 3.23866 3.23969 3.24394 3.24518 3.24855 Alpha virt. eigenvalues -- 3.25053 3.25746 3.26177 3.26575 3.26728 Alpha virt. eigenvalues -- 3.27149 3.27435 3.27822 3.28430 3.28958 Alpha virt. eigenvalues -- 3.29155 3.29322 3.29825 3.30319 3.30479 Alpha virt. eigenvalues -- 3.30960 3.31233 3.31965 3.32338 3.32492 Alpha virt. eigenvalues -- 3.33413 3.33463 3.33670 3.33909 3.34248 Alpha virt. eigenvalues -- 3.34685 3.34927 3.35083 3.35459 3.35557 Alpha virt. eigenvalues -- 3.35907 3.36003 3.36419 3.36495 3.37012 Alpha virt. eigenvalues -- 3.37355 3.37600 3.37823 3.38025 3.38474 Alpha virt. eigenvalues -- 3.38555 3.38780 3.39555 3.39892 3.40513 Alpha virt. eigenvalues -- 3.40782 3.41104 3.41327 3.41774 3.41799 Alpha virt. eigenvalues -- 3.42133 3.42509 3.42946 3.43093 3.43532 Alpha virt. eigenvalues -- 3.43727 3.44143 3.44294 3.44752 3.45233 Alpha virt. eigenvalues -- 3.45501 3.45779 3.46529 3.46759 3.47162 Alpha virt. eigenvalues -- 3.47312 3.47791 3.48108 3.48713 3.49453 Alpha virt. eigenvalues -- 3.49654 3.49835 3.50579 3.50679 3.50925 Alpha virt. eigenvalues -- 3.51454 3.51965 3.52181 3.52916 3.53172 Alpha virt. eigenvalues -- 3.53893 3.54532 3.54774 3.55120 3.55355 Alpha virt. eigenvalues -- 3.55673 3.55883 3.56610 3.56904 3.57201 Alpha virt. eigenvalues -- 3.57864 3.58280 3.58711 3.59111 3.59304 Alpha virt. eigenvalues -- 3.59914 3.60368 3.60664 3.61113 3.61348 Alpha virt. eigenvalues -- 3.61595 3.62058 3.62506 3.63179 3.63289 Alpha virt. eigenvalues -- 3.63555 3.64065 3.64589 3.65150 3.65453 Alpha virt. eigenvalues -- 3.65929 3.66409 3.67189 3.67348 3.68048 Alpha virt. eigenvalues -- 3.68945 3.69584 3.69812 3.69928 3.70605 Alpha virt. eigenvalues -- 3.71589 3.71929 3.72504 3.72730 3.73461 Alpha virt. eigenvalues -- 3.73845 3.74230 3.74433 3.74973 3.75597 Alpha virt. eigenvalues -- 3.76034 3.76173 3.77006 3.77659 3.77959 Alpha virt. eigenvalues -- 3.78162 3.78565 3.79387 3.79951 3.80366 Alpha virt. eigenvalues -- 3.80395 3.81061 3.81495 3.81859 3.82091 Alpha virt. eigenvalues -- 3.83317 3.83761 3.83877 3.84115 3.84332 Alpha virt. eigenvalues -- 3.84760 3.85302 3.85760 3.85975 3.86246 Alpha virt. eigenvalues -- 3.86533 3.87067 3.87750 3.88594 3.88625 Alpha virt. eigenvalues -- 3.88936 3.89568 3.90038 3.90553 3.90626 Alpha virt. eigenvalues -- 3.91245 3.91360 3.91638 3.92121 3.92515 Alpha virt. eigenvalues -- 3.93012 3.93446 3.93934 3.93965 3.94124 Alpha virt. eigenvalues -- 3.94772 3.95104 3.95397 3.95864 3.96026 Alpha virt. eigenvalues -- 3.96921 3.97113 3.97862 3.98370 3.98668 Alpha virt. eigenvalues -- 3.99558 3.99647 4.00045 4.00385 4.00821 Alpha virt. eigenvalues -- 4.01112 4.01189 4.01528 4.01679 4.01712 Alpha virt. eigenvalues -- 4.02557 4.03080 4.03420 4.03509 4.03700 Alpha virt. eigenvalues -- 4.04122 4.04383 4.04598 4.05002 4.05699 Alpha virt. eigenvalues -- 4.05728 4.06396 4.06720 4.06839 4.07117 Alpha virt. eigenvalues -- 4.07644 4.07737 4.08127 4.08624 4.08906 Alpha virt. eigenvalues -- 4.09050 4.09499 4.09692 4.09802 4.10163 Alpha virt. eigenvalues -- 4.10637 4.10947 4.11493 4.11676 4.12177 Alpha virt. eigenvalues -- 4.12361 4.12893 4.12946 4.13378 4.13693 Alpha virt. eigenvalues -- 4.13752 4.14229 4.14449 4.14821 4.15352 Alpha virt. eigenvalues -- 4.15412 4.15725 4.15928 4.16247 4.16516 Alpha virt. eigenvalues -- 4.16811 4.17026 4.17830 4.17923 4.18245 Alpha virt. eigenvalues -- 4.18682 4.18919 4.19371 4.19669 4.19935 Alpha virt. eigenvalues -- 4.20498 4.20711 4.21050 4.21280 4.21500 Alpha virt. eigenvalues -- 4.22212 4.22810 4.22970 4.23546 4.23811 Alpha virt. eigenvalues -- 4.24456 4.25189 4.25506 4.26031 4.26314 Alpha virt. eigenvalues -- 4.26614 4.27553 4.28188 4.28618 4.29075 Alpha virt. eigenvalues -- 4.29613 4.30072 4.30840 4.31060 4.31925 Alpha virt. eigenvalues -- 4.32534 4.32873 4.32931 4.33699 4.34459 Alpha virt. eigenvalues -- 4.34762 4.35523 4.36342 4.37254 4.37762 Alpha virt. eigenvalues -- 4.38156 4.38312 4.39233 4.39569 4.40113 Alpha virt. eigenvalues -- 4.40717 4.41150 4.41907 4.42792 4.43257 Alpha virt. eigenvalues -- 4.43712 4.44680 4.44889 4.45449 4.46119 Alpha virt. eigenvalues -- 4.47078 4.47570 4.48488 4.48608 4.49709 Alpha virt. eigenvalues -- 4.50549 4.51138 4.51379 4.51669 4.52027 Alpha virt. eigenvalues -- 4.52479 4.53458 4.53677 4.54329 4.55246 Alpha virt. eigenvalues -- 4.55516 4.55695 4.56067 4.57014 4.58822 Alpha virt. eigenvalues -- 4.59705 4.60205 4.60581 4.60858 4.61167 Alpha virt. eigenvalues -- 4.62585 4.62863 4.63796 4.64194 4.64463 Alpha virt. eigenvalues -- 4.65692 4.66131 4.66701 4.67259 4.67675 Alpha virt. eigenvalues -- 4.68099 4.68634 4.69128 4.69433 4.69971 Alpha virt. eigenvalues -- 4.70416 4.70771 4.71214 4.71575 4.72264 Alpha virt. eigenvalues -- 4.72368 4.72976 4.73361 4.74026 4.74337 Alpha virt. eigenvalues -- 4.75077 4.75437 4.75553 4.76040 4.76450 Alpha virt. eigenvalues -- 4.77257 4.77633 4.78381 4.79040 4.79238 Alpha virt. eigenvalues -- 4.79683 4.80476 4.81070 4.82050 4.83105 Alpha virt. eigenvalues -- 4.83361 4.84538 4.84884 4.85304 4.85524 Alpha virt. eigenvalues -- 4.86303 4.86566 4.86878 4.87625 4.88234 Alpha virt. eigenvalues -- 4.89120 4.89468 4.90020 4.90224 4.90539 Alpha virt. eigenvalues -- 4.91060 4.91663 4.91867 4.93402 4.94445 Alpha virt. eigenvalues -- 4.94669 4.94967 4.95711 4.96185 4.97075 Alpha virt. eigenvalues -- 4.97833 4.97982 4.98487 4.98924 4.99157 Alpha virt. eigenvalues -- 4.99672 4.99993 5.01155 5.01461 5.01845 Alpha virt. eigenvalues -- 5.02535 5.02828 5.03190 5.03950 5.04545 Alpha virt. eigenvalues -- 5.05224 5.05577 5.06110 5.06738 5.07735 Alpha virt. eigenvalues -- 5.08084 5.08314 5.08811 5.09084 5.09386 Alpha virt. eigenvalues -- 5.10147 5.10775 5.11477 5.12118 5.12605 Alpha virt. eigenvalues -- 5.12755 5.13243 5.13641 5.14219 5.14380 Alpha virt. eigenvalues -- 5.15182 5.15907 5.16071 5.17181 5.17248 Alpha virt. eigenvalues -- 5.17885 5.18736 5.19396 5.19507 5.19743 Alpha virt. eigenvalues -- 5.20768 5.21356 5.21494 5.22311 5.22490 Alpha virt. eigenvalues -- 5.22860 5.23967 5.24179 5.24228 5.25040 Alpha virt. eigenvalues -- 5.25439 5.25840 5.26146 5.26922 5.27152 Alpha virt. eigenvalues -- 5.28019 5.28387 5.28787 5.29100 5.30032 Alpha virt. eigenvalues -- 5.30851 5.31244 5.31586 5.32356 5.33251 Alpha virt. eigenvalues -- 5.33775 5.34297 5.35095 5.35510 5.36090 Alpha virt. eigenvalues -- 5.37143 5.38318 5.38572 5.39844 5.41369 Alpha virt. eigenvalues -- 5.41951 5.43513 5.44768 5.45723 5.46141 Alpha virt. eigenvalues -- 5.47399 5.48359 5.49114 5.52248 5.54640 Alpha virt. eigenvalues -- 5.58656 5.60296 5.61536 5.62338 5.67324 Alpha virt. eigenvalues -- 5.69156 5.69986 5.70796 5.71638 5.72396 Alpha virt. eigenvalues -- 5.73336 5.74668 5.75216 5.75767 5.76231 Alpha virt. eigenvalues -- 5.76719 5.77578 5.78042 5.78552 5.78640 Alpha virt. eigenvalues -- 5.79209 5.80228 5.81270 5.82370 5.83358 Alpha virt. eigenvalues -- 5.84284 5.84979 5.86875 5.88786 5.89047 Alpha virt. eigenvalues -- 5.90022 5.93635 6.05332 6.10393 6.17624 Alpha virt. eigenvalues -- 6.18698 6.23609 6.25000 6.27343 7.07509 Alpha virt. eigenvalues -- 9.03577 9.69927 10.24780 10.90883 11.05182 Alpha virt. eigenvalues -- 11.29108 11.48562 11.89876 12.06353 12.22305 Alpha virt. eigenvalues -- 12.55952 12.75100 12.84511 12.87924 12.96775 Alpha virt. eigenvalues -- 12.97346 12.98465 13.05236 13.06534 13.13789 Alpha virt. eigenvalues -- 13.17834 13.22344 13.23605 13.31661 13.39037 Alpha virt. eigenvalues -- 41.40208 Condensed to atoms (all electrons): Mulliken charges: 1 1 Ru -1.041270 2 P 0.781826 3 C -0.346898 4 C -0.679511 5 C -0.702761 6 C -0.449115 7 C -0.622411 8 C -0.719088 9 C -0.228426 10 N -0.083984 11 C 0.045980 12 C -0.343399 13 N 0.166870 14 C 0.006396 15 C -0.620541 16 C -0.666862 17 C -0.607389 18 C -0.540123 19 C -0.164975 20 C -0.182845 21 C -0.245854 22 C -0.183538 23 C -0.229102 24 H 0.333207 25 H 0.251406 26 H 0.227166 27 H 0.234963 28 H 0.237819 29 H 0.238482 30 H 0.236000 31 H 0.365895 32 H 0.228067 33 H 0.227584 34 H 0.237249 35 H 0.235794 36 H 0.260013 37 H 0.261693 38 H 0.295732 39 H 0.219675 40 H 0.221551 41 H 0.201614 42 H 0.221057 43 H 0.220673 44 H 0.219594 45 H 0.216931 46 H 0.213192 47 H 0.203817 48 H 0.231556 49 H 0.221551 50 H 0.228019 51 H 0.291280 52 H 0.294851 53 H 0.316518 54 H 0.305761 55 H 0.323492 56 C -0.510765 57 C -0.066989 58 C -0.223804 59 H 0.274340 60 H 0.290370 61 H 0.298961 62 H 0.292810 63 H 0.275311 64 C -0.659257 65 H 0.221082 66 H 0.208234 67 H 0.234527 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ru -1.041270 2 P 0.781826 3 C -0.013691 4 C 0.034023 5 C 0.009541 6 C -0.083220 7 C 0.070489 8 C 0.038412 9 C -0.228426 10 N -0.083984 11 C 0.045980 12 C -0.047667 13 N 0.166870 14 C 0.006396 15 C 0.022298 16 C -0.005539 17 C 0.026551 18 C 0.141002 19 C 0.126305 20 C 0.112006 21 C 0.070664 22 C 0.122223 23 C 0.094390 56 C 0.329256 57 C 0.231971 58 C 0.069006 64 C 0.004585 Electronic spatial extent (au): = 10318.2408 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7252 Y= 3.3547 Z= -1.0359 Tot= 4.4445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.0757 YY= -151.7901 ZZ= -174.8646 XY= 12.8496 XZ= -1.1269 YZ= 3.2690 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5011 YY= 8.7867 ZZ= -14.2878 XY= 12.8496 XZ= -1.1269 YZ= 3.2690 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -70.7829 YYY= 7.7634 ZZZ= 8.4466 XYY= -14.2080 XXY= -2.3841 XXZ= -17.1255 XZZ= -41.6364 YZZ= 5.0847 YYZ= -20.0939 XYZ= -12.6472 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6955.1344 YYYY= -4075.3242 ZZZZ= -2405.3725 XXXY= 234.2176 XXXZ= -14.0088 YYYX= 192.9621 YYYZ= 9.0443 ZZZX= 0.3677 ZZZY= 53.5726 XXYY= -1788.7401 XXZZ= -1645.5934 YYZZ= -1108.1939 XXYZ= 6.6347 YYXZ= 16.0264 ZZXY= 16.1503 N-N= 3.314513490267D+03 E-N=-9.943195602003D+03 KE= 1.370603367481D+03 1\1\GINC-NODE15\SP\RMN15\GenECP\C23H40N2P1Ru1(1+)\ACOOKSY\13-May-2020\ 0\\# mn15/genecp scrf=(cpcm,solvent=acetone)\\exo-E pathway\\1,1\Ru,0, -0.101482,-0.228052,1.663443\P,0,-0.917308,0.921767,-0.287355\C,0,-0.3 93944,2.743132,-0.336766\C,0,1.100831,2.840636,-0.67768\C,0,-1.185355, 3.671754,-1.266989\C,0,-2.725074,0.964449,-0.795195\C,0,-3.593041,1.62 6615,0.284664\C,0,-3.263857,-0.399458,-1.257086\C,0,-0.063513,0.162139 ,-1.727634\N,0,1.016233,-0.581153,-1.502126\C,0,1.506311,-0.968378,-2. 722794\C,0,0.70077,-0.442124,-3.711158\N,0,-0.291141,0.280819,-3.08215 2\C,0,2.738103,-1.833855,-2.839487\C,0,2.49282,-3.157156,-2.088747\C,0 ,3.045041,-2.124359,-4.314795\C,0,3.929048,-1.099088,-2.194186\C,0,-1. 385637,0.923292,-3.80101\C,0,1.96992,0.546409,1.939725\C,0,1.779677,-0 .617889,2.761718\C,0,0.752524,-0.33699,3.71005\C,0,0.275297,0.996941,3 .470534\C,0,1.046934,1.537871,2.396974\H,0,-0.568221,3.079564,0.698292 \H,0,1.454073,3.870257,-0.50195\H,0,1.256772,2.60092,-1.742029\H,0,1.7 22288,2.1485,-0.096294\H,0,-0.979043,3.44668,-2.324686\H,0,-0.847216,4 .706974,-1.0926\H,0,-2.270861,3.643242,-1.097599\H,0,-2.734613,1.62749 6,-1.671554\H,0,-3.230933,2.637708,0.529897\H,0,-3.614542,1.046867,1.2 18319\H,0,-4.628756,1.719917,-0.082351\H,0,-2.572698,-0.896859,-1.9559 39\H,0,-3.448444,-1.092726,-0.423649\H,0,-4.227276,-0.251688,-1.773143 \H,0,0.736631,-0.519348,-4.793547\H,0,1.651112,-3.712043,-2.536388\H,0 ,3.393609,-3.79124,-2.136374\H,0,2.259741,-2.958413,-1.02953\H,0,2.208 796,-2.659044,-4.795914\H,0,3.231518,-1.190516,-4.871309\H,0,3.944999, -2.754531,-4.394142\H,0,4.831541,-1.73119,-2.237275\H,0,4.138782,-0.15 3897,-2.722184\H,0,3.709274,-0.86863,-1.138784\H,0,-2.315719,0.342567, -3.706383\H,0,-1.555239,1.939425,-3.42712\H,0,-1.110314,0.984784,-4.86 2246\H,0,2.689876,0.648813,1.133106\H,0,2.320012,-1.557951,2.668131\H, 0,0.374969,-1.022995,4.46402\H,0,-0.507449,1.510648,4.022331\H,0,0.938 547,2.537275,1.990392\C,0,-0.576306,-2.30055,0.710591\C,0,-1.207654,-2 .003813,2.018413\C,0,-2.181507,-0.998988,2.135658\H,0,0.043012,-3.2069 18,0.715034\H,0,-1.248228,-2.266582,-0.155578\H,0,-0.868953,-2.554795, 2.899471\H,0,-2.789607,-0.782974,1.26533\H,0,0.269176,-1.493251,0.4001 03\C,0,-2.800013,-0.652442,3.465843\H,0,-3.0809,0.412338,3.506989\H,0, -2.107003,-0.856634,4.297399\H,0,-3.718842,-1.243123,3.634167\\Version =ES64L-G16RevB.01\State=1-A\HF=-1444.713083\RMSD=4.299e-09\Dipole=-1.6 272558,0.5964922,0.2320917\Quadrupole=-7.8624928,-4.5297945,12.3922874 ,-4.8381084,2.717178,-5.9375379\PG=C01 [X(C23H40N2P1Ru1)]\\@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 1 days 8 hours 26 minutes 3.2 seconds. Elapsed time: 0 days 8 hours 6 minutes 36.3 seconds. File lengths (MBytes): RWF= 1175 Int= 0 D2E= 0 Chk= 120 Scr= 1 Normal termination of Gaussian 16 at Wed May 13 13:56:25 2020.