/mnt/lustre/scratch/nvme/SLURM/8922661/usccqmom.QvsfCjBZbR OMP_STACKSIZE=0m GAUSS_PDEF=16 GAUSS_MDEF=14336MB GAUSS_RDEF=SCF=Direct Entering Gaussian System, Link 0=g16.exe Initial command: /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/8922661/usccqmom.QvsfCjBZbR/Gau-4145798.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/8922661/usccqmom.QvsfCjBZbR/" Default is to use a total of 16 processors: 16 via shared-memory 1 via Linda Entering Link 1 = /opt/cesga/2020/software/Core/g16/c1/l1.exe PID= 4145824. Copyright (c) 1988-2019, 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 C.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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 15-Oct-2024 ****************************************** Default route: SCF=Direct ---------------------------------------------------------------------- #p gen integral=grid=ultrafine m06l pseudo=read scf=(intrep,xqc,maxcon ventionalcycles=150) ---------------------------------------------------------------------- 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=1,74=-53,75=-5/1,2,3; 4//1; 5/5=2,8=3,13=1,17=20,38=5,85=150/2,8; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Tue Oct 15 10:45:50 2024, MaxMem= 0 cpu: 0.1 elap: 0.1 (Enter /opt/cesga/2020/software/Core/g16/c1/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Zr 0 2.57989 -0.052 0.79778 Zr 0 -2.43165 -0.10511 0.83364 Zr 0 -0.02596 1.76914 -0.80681 Zr 0 0.08188 1.59699 2.74848 Zr 0 0.0087 -1.72625 -0.9849 Zr 0 0.1113 -1.9615 2.55025 O 0 1.46118 1.92333 0.93887 O 0 3.57594 1.38953 -0.58111 O 0 2.07826 2.25918 3.52839 O 0 1.93058 2.47958 -1.65895 O 0 1.11858 0.01369 -0.68385 O 0 3.65791 1.22766 2.29443 O 0 1.13164 -0.1556 2.30417 O 0 1.49064 -2.06223 0.72348 O 0 3.67495 -1.47321 2.15758 O 0 3.62194 -1.34511 -0.69438 O 0 2.11377 -2.67573 3.25375 O 0 2.0182 -2.37817 -1.88449 O 0 0.19384 0.81832 4.84781 O 0 -2.04015 2.69679 -1.23735 O 0 -3.59118 1.34758 -0.34736 O 0 -1.30956 -0.21286 2.87686 O 0 -0.00985 3.90268 -0.03554 O 0 -0.98895 1.39375 0.984 O 0 -1.33949 0.04726 -1.15248 O 0 -1.88997 2.31213 3.51585 O 0 0.00164 3.76652 2.21555 O 0 -3.48202 1.24097 2.32769 O 0 -1.90266 -2.49748 -1.79593 O 0 0.20778 -1.43163 4.72059 O 0 -1.85741 -2.79648 3.21409 O 0 -3.46342 -1.62966 2.14007 O 0 -0.9718 -1.59391 0.80437 O 0 -3.48347 -1.49203 -0.56176 O 0 -0.00089 -3.92985 -0.48045 O 0 0.05893 -4.06087 1.77018 C 0 5.53522 2.88002 -1.86617 C 0 4.1707 3.0699 -2.12433 C 0 4.72862 4.84843 -3.67108 C 0 3.14963 2.24823 -1.41093 C 0 6.48687 3.67146 -2.50356 C 0 3.26151 1.96788 3.22815 C 0 3.7743 4.05858 -3.03491 C -1 6.0866 4.65987 -3.40499 C 0 4.89025 -4.23175 -4.27808 C 0 5.61908 -2.371 -2.32654 C 0 4.27261 -2.72154 -2.49079 C 0 6.5929 -2.94557 -3.13698 C 0 3.23074 -2.10199 -1.62613 C -1 6.22915 -3.87572 -4.11176 C 0 3.91373 -3.65573 -3.47162 C 0 3.29175 -2.32414 2.99648 C 0 -4.30842 3.1471 -1.68753 C 0 -3.2367 2.34357 -1.03925 C 0 -3.98423 4.31214 -2.39516 C -1 -6.31441 4.63569 -2.93007 C 0 -6.64316 3.47639 -2.22613 C 0 -5.64429 2.7345 -1.60348 C 0 -4.98587 5.05463 -3.01302 C 0 0.2575 -0.33679 5.33392 C 0 -0.05762 4.38328 1.12131 C 0 -3.07674 2.06914 3.17644 C 0 -5.52088 -2.78433 -1.93846 C 0 -3.11058 -2.27019 -1.48248 C 0 -3.82722 -3.85102 -3.29815 C 0 -3.04606 -2.54278 2.89141 C 0 -4.16998 -2.97797 -2.2573 C 0 -4.82134 -4.52205 -4.00591 C 0 -6.51243 -3.45767 -2.64673 C 0 -0.02465 -4.54437 0.61355 C -1 -6.16579 -4.32992 -3.6805 H 0 2.7086 4.19731 -3.22693 H 0 4.4125 5.61952 -4.37733 H 0 2.00858 2.71558 0.95332 H 0 7.54832 3.52025 -2.29432 H 0 5.83193 2.10828 -1.15347 H 0 4.60895 -4.96324 -5.03877 H 0 7.64178 -2.66903 -3.00965 H 0 5.88133 -1.64284 -1.55691 H 0 2.86223 -3.92812 -3.58247 H 0 2.04948 -2.84276 0.64791 H 0 -2.93898 4.62577 -2.4413 H 0 -7.6843 3.15235 -2.16252 H 0 -5.87808 1.82616 -1.04508 H 0 -4.73278 5.9654 -3.56032 H 0 -1.87458 -0.265 3.65487 H 0 -5.77377 -2.10328 -1.12366 H 0 -2.77151 -3.99646 -3.53549 H 0 -4.54737 -5.20299 -4.81504 H 0 -7.56322 -3.30483 -2.39009 H 0 6.9955 -4.32756 -4.74622 H 0 6.83373 5.28308 -3.9021 H 0 -6.94422 -4.8601 -4.2343 H 0 -7.10033 5.21853 -3.41666 H 0 -0.11848 -5.65074 0.55384 H 0 -0.14924 5.4893 1.19205 H 0 -3.82123 -3.20276 3.33872 H 0 -3.86056 2.65462 3.70534 H 0 4.09105 -2.83652 3.57513 H 0 4.0538 2.42825 3.85769 H 0 0.36118 -0.39931 6.43885 C 0 -1.50865 1.58062 -3.55042 O 0 -0.30441 1.59335 -3.13492 C 0 -2.32582 0.43461 -3.54401 H 0 -2.07146 0.20461 -2.2679 H 0 -1.89107 -0.52473 -3.84527 H 0 -3.36179 0.57664 -3.86643 H 0 -1.97338 2.56494 -3.76019 O 0 0.24916 -1.0839 -3.24276 H 0 0.20336 -0.09545 -3.2844 H 0 1.1617 -1.3237 -3.45825 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 2 0 0 0 0 0 2 0 0 0 0 0 2 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -2 -1 -1 -1 -1 -1 -2 -1 -1 -1 -1 -1 -2 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 111 NQM= 107 NQMF= 4 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 90 90 90 90 90 90 16 16 16 16 AtmWgt= 89.9043000 89.9043000 89.9043000 89.9043000 89.9043000 89.9043000 15.9949146 15.9949146 15.9949146 15.9949146 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 40.0000000 40.0000000 40.0000000 40.0000000 40.0000000 40.0000000 8.0000000 8.0000000 8.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 16 16 16 16 16 16 16 16 AtmWgt= 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 16 16 16 16 16 16 16 16 16 16 AtmWgt= 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 16 16 16 16 16 16 12 12 12 12 AtmWgt= 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 12 12 12 12 12 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 12 12 12 12 12 12 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 12 12 12 12 12 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 12 1 1 1 1 1 1 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 91 92 93 94 95 96 97 98 99 100 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 101 102 103 104 105 106 107 108 109 110 IAtWgt= 1 12 16 12 1 1 1 1 16 1 AtmWgt= 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 NucSpn= 1 0 0 0 1 1 1 1 0 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 1.0000000 Atom 111 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= -0.0000000 NQMom= 0.0000000 NMagM= 2.7928460 AtZNuc= 1.0000000 Leave Link 101 at Tue Oct 15 10:45:50 2024, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l202.exe) Stoichiometry C37H36O32Zr6 Framework group C1[X(C37H36O32Zr6)] Deg. of freedom 327 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 40 0 2.579894 -0.051997 0.797780 2 40 0 -2.431648 -0.105109 0.833638 3 40 0 -0.025955 1.769144 -0.806811 4 40 0 0.081881 1.596989 2.748479 5 40 0 0.008700 -1.726249 -0.984904 6 40 0 0.111295 -1.961498 2.550249 7 8 0 1.461180 1.923325 0.938872 8 8 0 3.575940 1.389527 -0.581114 9 8 0 2.078257 2.259181 3.528390 10 8 0 1.930576 2.479576 -1.658951 11 8 0 1.118577 0.013691 -0.683846 12 8 0 3.657914 1.227663 2.294431 13 8 0 1.131642 -0.155595 2.304168 14 8 0 1.490636 -2.062232 0.723479 15 8 0 3.674950 -1.473210 2.157581 16 8 0 3.621935 -1.345111 -0.694376 17 8 0 2.113770 -2.675733 3.253748 18 8 0 2.018200 -2.378165 -1.884486 19 8 0 0.193838 0.818324 4.847813 20 8 0 -2.040155 2.696785 -1.237346 21 8 0 -3.591179 1.347575 -0.347358 22 8 0 -1.309555 -0.212864 2.876859 23 8 0 -0.009854 3.902682 -0.035535 24 8 0 -0.988945 1.393745 0.984000 25 8 0 -1.339491 0.047261 -1.152476 26 8 0 -1.889973 2.312129 3.515851 27 8 0 0.001635 3.766518 2.215548 28 8 0 -3.482021 1.240969 2.327691 29 8 0 -1.902663 -2.497475 -1.795933 30 8 0 0.207782 -1.431629 4.720594 31 8 0 -1.857406 -2.796481 3.214094 32 8 0 -3.463423 -1.629664 2.140073 33 8 0 -0.971796 -1.593909 0.804371 34 8 0 -3.483465 -1.492034 -0.561759 35 8 0 -0.000885 -3.929847 -0.480451 36 8 0 0.058930 -4.060872 1.770182 37 6 0 5.535220 2.880017 -1.866173 38 6 0 4.170702 3.069905 -2.124332 39 6 0 4.728621 4.848426 -3.671079 40 6 0 3.149634 2.248230 -1.410933 41 6 0 6.486866 3.671458 -2.503562 42 6 0 3.261511 1.967879 3.228149 43 6 0 3.774301 4.058576 -3.034908 44 6 0 6.086601 4.659869 -3.404989 45 6 0 4.890245 -4.231751 -4.278080 46 6 0 5.619080 -2.371000 -2.326543 47 6 0 4.272609 -2.721541 -2.490787 48 6 0 6.592902 -2.945569 -3.136982 49 6 0 3.230736 -2.101990 -1.626132 50 6 0 6.229151 -3.875719 -4.111758 51 6 0 3.913733 -3.655733 -3.471621 52 6 0 3.291751 -2.324141 2.996484 53 6 0 -4.308417 3.147098 -1.687526 54 6 0 -3.236697 2.343568 -1.039252 55 6 0 -3.984227 4.312137 -2.395160 56 6 0 -6.314406 4.635688 -2.930071 57 6 0 -6.643155 3.476389 -2.226126 58 6 0 -5.644291 2.734497 -1.603483 59 6 0 -4.985874 5.054634 -3.013024 60 6 0 0.257503 -0.336788 5.333925 61 6 0 -0.057620 4.383279 1.121314 62 6 0 -3.076744 2.069141 3.176435 63 6 0 -5.520882 -2.784325 -1.938462 64 6 0 -3.110582 -2.270192 -1.482481 65 6 0 -3.827221 -3.851015 -3.298146 66 6 0 -3.046059 -2.542776 2.891406 67 6 0 -4.169984 -2.977969 -2.257301 68 6 0 -4.821336 -4.522047 -4.005914 69 6 0 -6.512435 -3.457672 -2.646731 70 6 0 -0.024651 -4.544374 0.613554 71 6 0 -6.165791 -4.329923 -3.680498 72 1 0 2.708597 4.197312 -3.226932 73 1 0 4.412500 5.619522 -4.377332 74 1 0 2.008583 2.715576 0.953320 75 1 0 7.548317 3.520250 -2.294320 76 1 0 5.831928 2.108281 -1.153474 77 1 0 4.608948 -4.963240 -5.038773 78 1 0 7.641782 -2.669030 -3.009647 79 1 0 5.881331 -1.642840 -1.556911 80 1 0 2.862234 -3.928122 -3.582473 81 1 0 2.049479 -2.842759 0.647908 82 1 0 -2.938984 4.625767 -2.441297 83 1 0 -7.684298 3.152350 -2.162516 84 1 0 -5.878076 1.826160 -1.045079 85 1 0 -4.732777 5.965395 -3.560324 86 1 0 -1.874580 -0.264998 3.654867 87 1 0 -5.773766 -2.103282 -1.123660 88 1 0 -2.771509 -3.996463 -3.535486 89 1 0 -4.547366 -5.202988 -4.815038 90 1 0 -7.563216 -3.304833 -2.390092 91 1 0 6.995498 -4.327559 -4.746224 92 1 0 6.833731 5.283083 -3.902096 93 1 0 -6.944215 -4.860096 -4.234299 94 1 0 -7.100327 5.218534 -3.416661 95 1 0 -0.118476 -5.650737 0.553844 96 1 0 -0.149240 5.489304 1.192045 97 1 0 -3.821228 -3.202762 3.338722 98 1 0 -3.860559 2.654623 3.705344 99 1 0 4.091050 -2.836523 3.575126 100 1 0 4.053804 2.428254 3.857687 101 1 0 0.361184 -0.399310 6.438854 102 6 0 -1.508646 1.580617 -3.550422 103 8 0 -0.304408 1.593348 -3.134924 104 6 0 -2.325821 0.434612 -3.544009 105 1 0 -2.071459 0.204611 -2.267901 106 1 0 -1.891068 -0.524729 -3.845274 107 1 0 -3.361785 0.576642 -3.866432 108 1 0 -1.973376 2.564944 -3.760186 109 8 0 0.249162 -1.083896 -3.242756 110 1 0 0.203357 -0.095446 -3.284404 111 1 0 1.161700 -1.323701 -3.458245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0291249 0.0231962 0.0225413 Leave Link 202 at Tue Oct 15 10:45:50 2024, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 2 3 4 5 6 Def2TZVP **** Centers: 7 8 9 10 11 12 13 14 15 16 Centers: 17 18 19 20 21 22 23 24 25 26 Centers: 27 28 29 30 31 32 33 34 35 36 Centers: 103 109 37 38 39 40 41 42 43 44 Centers: 45 46 47 48 49 50 51 52 53 54 Centers: 55 56 57 58 59 60 61 62 63 64 Centers: 65 66 67 68 69 70 71 102 104 72 Centers: 73 74 75 76 77 78 79 80 81 82 Centers: 83 84 85 86 87 88 89 90 91 92 Centers: 93 94 95 96 97 98 99 100 101 105 Centers: 106 107 108 110 111 Def2TZVP **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 40 12 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 8.2000000 150.26759100 0.00000000 2 4.0897280 18.97621600 0.00000000 P - G 2 7.1100000 99.62212400 0.00000000 2 3.5967980 14.16873300 0.00000000 D - G 2 5.3500000 35.04512400 0.00000000 2 2.4918210 6.11125900 0.00000000 F - G 2 7.5400000 -21.09377600 0.00000000 2 3.7700000 -3.08069400 0.00000000 2 40 12 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 8.2000000 150.26759100 0.00000000 2 4.0897280 18.97621600 0.00000000 P - G 2 7.1100000 99.62212400 0.00000000 2 3.5967980 14.16873300 0.00000000 D - G 2 5.3500000 35.04512400 0.00000000 2 2.4918210 6.11125900 0.00000000 F - G 2 7.5400000 -21.09377600 0.00000000 2 3.7700000 -3.08069400 0.00000000 3 40 12 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 8.2000000 150.26759100 0.00000000 2 4.0897280 18.97621600 0.00000000 P - G 2 7.1100000 99.62212400 0.00000000 2 3.5967980 14.16873300 0.00000000 D - G 2 5.3500000 35.04512400 0.00000000 2 2.4918210 6.11125900 0.00000000 F - G 2 7.5400000 -21.09377600 0.00000000 2 3.7700000 -3.08069400 0.00000000 4 40 12 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 8.2000000 150.26759100 0.00000000 2 4.0897280 18.97621600 0.00000000 P - G 2 7.1100000 99.62212400 0.00000000 2 3.5967980 14.16873300 0.00000000 D - G 2 5.3500000 35.04512400 0.00000000 2 2.4918210 6.11125900 0.00000000 F - G 2 7.5400000 -21.09377600 0.00000000 2 3.7700000 -3.08069400 0.00000000 5 40 12 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 8.2000000 150.26759100 0.00000000 2 4.0897280 18.97621600 0.00000000 P - G 2 7.1100000 99.62212400 0.00000000 2 3.5967980 14.16873300 0.00000000 D - G 2 5.3500000 35.04512400 0.00000000 2 2.4918210 6.11125900 0.00000000 F - G 2 7.5400000 -21.09377600 0.00000000 2 3.7700000 -3.08069400 0.00000000 6 40 12 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 8.2000000 150.26759100 0.00000000 2 4.0897280 18.97621600 0.00000000 P - G 2 7.1100000 99.62212400 0.00000000 2 3.5967980 14.16873300 0.00000000 D - G 2 5.3500000 35.04512400 0.00000000 2 2.4918210 6.11125900 0.00000000 F - G 2 7.5400000 -21.09377600 0.00000000 2 3.7700000 -3.08069400 0.00000000 7 8 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 8 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 8 No pseudopotential on this center. 22 8 No pseudopotential on this center. 23 8 No pseudopotential on this center. 24 8 No pseudopotential on this center. 25 8 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 8 No pseudopotential on this center. 28 8 No pseudopotential on this center. 29 8 No pseudopotential on this center. 30 8 No pseudopotential on this center. 31 8 No pseudopotential on this center. 32 8 No pseudopotential on this center. 33 8 No pseudopotential on this center. 34 8 No pseudopotential on this center. 35 8 No pseudopotential on this center. 36 8 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 6 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 6 No pseudopotential on this center. 67 6 No pseudopotential on this center. 68 6 No pseudopotential on this center. 69 6 No pseudopotential on this center. 70 6 No pseudopotential on this center. 71 6 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 1 No pseudopotential on this center. 74 1 No pseudopotential on this center. 75 1 No pseudopotential on this center. 76 1 No pseudopotential on this center. 77 1 No pseudopotential on this center. 78 1 No pseudopotential on this center. 79 1 No pseudopotential on this center. 80 1 No pseudopotential on this center. 81 1 No pseudopotential on this center. 82 1 No pseudopotential on this center. 83 1 No pseudopotential on this center. 84 1 No pseudopotential on this center. 85 1 No pseudopotential on this center. 86 1 No pseudopotential on this center. 87 1 No pseudopotential on this center. 88 1 No pseudopotential on this center. 89 1 No pseudopotential on this center. 90 1 No pseudopotential on this center. 91 1 No pseudopotential on this center. 92 1 No pseudopotential on this center. 93 1 No pseudopotential on this center. 94 1 No pseudopotential on this center. 95 1 No pseudopotential on this center. 96 1 No pseudopotential on this center. 97 1 No pseudopotential on this center. 98 1 No pseudopotential on this center. 99 1 No pseudopotential on this center. 100 1 No pseudopotential on this center. 101 1 No pseudopotential on this center. 102 6 No pseudopotential on this center. 103 8 No pseudopotential on this center. 104 6 No pseudopotential on this center. 105 1 No pseudopotential on this center. 106 1 No pseudopotential on this center. 107 1 No pseudopotential on this center. 108 1 No pseudopotential on this center. 109 8 No pseudopotential on this center. 110 1 No pseudopotential on this center. 111 1 No pseudopotential on this center. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2976 symmetry adapted cartesian basis functions of A symmetry. There are 2595 symmetry adapted basis functions of A symmetry. 2595 basis functions, 4215 primitive gaussians, 2976 cartesian basis functions 293 alpha electrons 293 beta electrons nuclear repulsion energy 16992.9529769078 Hartrees. IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 111 NActive= 111 NUniq= 111 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. Leave Link 301 at Tue Oct 15 10:45:50 2024, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 487578 NPrTT= 1474872 LenC2= 321368 LenP2D= 610701. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 14 by ecpmxn. NBasis= 2595 RedAO= T EigKep= 7.60D-06 NBF= 2595 NBsUse= 2595 1.00D-06 EigRej= -1.00D+00 NBFU= 2595 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 40. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 2511 2486 2503 2503 2511 MxSgAt= 111 MxSgA2= 111. Leave Link 302 at Tue Oct 15 10:46:11 2024, MaxMem= 1879048192 cpu: 85.6 elap: 20.4 (Enter /opt/cesga/2020/software/Core/g16/c1/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Oct 15 10:46:11 2024, MaxMem= 1879048192 cpu: 1.4 elap: 0.9 (Enter /opt/cesga/2020/software/Core/g16/c1/l401.exe) ExpMin= 2.90D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+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 40. 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. Harris En= -4122.19042058277 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Tue Oct 15 10:46:42 2024, MaxMem= 1879048192 cpu: 371.5 elap: 30.2 (Enter /opt/cesga/2020/software/Core/g16/c1/l502.exe) Two-electron integrals replicated using symmetry. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1879048192 LenX= 1861258494 LenY= 1852398942 Requested convergence on RMS density matrix=1.00D-08 within 150 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. E= -4121.05457584477 DIIS: error= 2.34D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4121.05457584477 IErMin= 1 ErrMin= 2.34D-02 ErrMax= 2.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D+00 BMatP= 5.02D+00 IDIUse=3 WtCom= 7.66D-01 WtEn= 2.34D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.136 Goal= None Shift= 0.000 GapD= 0.136 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.37D-02 MaxDP=1.56D+01 OVMax= 9.26D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 3.42D-03 CP: 1.01D+00 E= -4120.94648017995 Delta-E= 0.108095664815 Rises=F Damp=T DIIS: error= 7.37D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4121.05457584477 IErMin= 2 ErrMin= 7.37D-03 ErrMax= 7.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-01 BMatP= 5.02D+00 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.37D-02 Coeff-Com: -0.249D-01 0.102D+01 Coeff-En: 0.518D+00 0.482D+00 Coeff: 0.150D-01 0.985D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.04D-03 MaxDP=3.14D+00 DE= 1.08D-01 OVMax= 8.98D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.78D-03 CP: 1.03D+00 1.47D-01 E= -4091.51293599185 Delta-E= 29.433544188098 Rises=F Damp=F DIIS: error= 4.04D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -4121.05457584477 IErMin= 2 ErrMin= 7.37D-03 ErrMax= 4.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D+01 BMatP= 9.36D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 7 forward-backward iterations Coeff-En: 0.470D+00 0.498D+00 0.322D-01 Coeff: 0.470D+00 0.498D+00 0.322D-01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.76D-03 MaxDP=6.48D-01 DE= 2.94D+01 OVMax= 8.33D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.39D-03 CP: 9.60D-01 1.35D-01 1.52D-01 E= -4121.90510780269 Delta-E= -30.392171810836 Rises=F Damp=F DIIS: error= 2.16D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4121.90510780269 IErMin= 2 ErrMin= 7.37D-03 ErrMax= 2.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D+00 BMatP= 9.36D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.442D+00 0.527D-02 0.619D-04 0.553D+00 Coeff: 0.442D+00 0.527D-02 0.619D-04 0.553D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=8.82D-04 MaxDP=3.57D-01 DE=-3.04D+01 OVMax= 1.49D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 5.96D-04 CP: 9.46D-01 4.35D-02 4.23D-02 6.59D-01 E= -4124.25565029504 Delta-E= -2.350542492353 Rises=F Damp=F DIIS: error= 5.73D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4124.25565029504 IErMin= 5 ErrMin= 5.73D-03 ErrMax= 5.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-01 BMatP= 9.36D-01 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.73D-02 Coeff-Com: 0.286D+00-0.249D+00-0.495D-02 0.374D+00 0.593D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.265D-01 0.973D+00 Coeff: 0.270D+00-0.234D+00-0.466D-02 0.354D+00 0.615D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=3.02D-04 MaxDP=3.71D-02 DE=-2.35D+00 OVMax= 1.08D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 2.43D-04 CP: 9.56D-01 5.13D-02 5.98D-02 6.90D-01 7.32D-01 E= -4124.41184567189 Delta-E= -0.156195376847 Rises=F Damp=F DIIS: error= 3.37D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4124.41184567189 IErMin= 6 ErrMin= 3.37D-03 ErrMax= 3.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-01 BMatP= 3.47D-01 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.37D-02 Coeff-Com: 0.175D+00-0.228D+00 0.427D-02 0.184D+00 0.417D+00 0.447D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.266D+00 0.734D+00 Coeff: 0.169D+00-0.221D+00 0.413D-02 0.178D+00 0.412D+00 0.457D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.68D-04 MaxDP=2.44D-02 DE=-1.56D-01 OVMax= 9.37D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.11D-04 CP: 9.53D-01 5.21D-02 5.79D-02 6.97D-01 8.09D-01 CP: 5.22D-01 E= -4124.46192464779 Delta-E= -0.050078975895 Rises=F Damp=F DIIS: error= 2.83D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4124.46192464779 IErMin= 7 ErrMin= 2.83D-03 ErrMax= 2.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-02 BMatP= 1.24D-01 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.83D-02 Coeff-Com: 0.138D+00-0.201D+00 0.554D-02 0.955D-01 0.204D+00 0.359D+00 Coeff-Com: 0.399D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.266D+00 Coeff-En: 0.734D+00 Coeff: 0.134D+00-0.195D+00 0.538D-02 0.928D-01 0.199D+00 0.356D+00 Coeff: 0.408D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=7.98D-05 MaxDP=1.07D-02 DE=-5.01D-02 OVMax= 5.02D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 5.49D-05 CP: 9.53D-01 5.14D-02 6.22D-02 6.93D-01 8.00D-01 CP: 5.99D-01 5.25D-01 E= -4124.49195041017 Delta-E= -0.030025762382 Rises=F Damp=F DIIS: error= 2.49D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4124.49195041017 IErMin= 8 ErrMin= 2.49D-03 ErrMax= 2.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-02 BMatP= 6.98D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.49D-02 Coeff-Com: 0.106D+00-0.152D+00 0.293D-02 0.138D-01-0.909D-01 0.166D-01 Coeff-Com: 0.268D+00 0.836D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.103D+00-0.148D+00 0.286D-02 0.135D-01-0.886D-01 0.162D-01 Coeff: 0.261D+00 0.840D+00 Gap= 0.119 Goal= None Shift= 0.000 RMSDP=5.25D-05 MaxDP=5.33D-03 DE=-3.00D-02 OVMax= 9.86D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 4.49D-05 CP: 9.54D-01 4.97D-02 6.63D-02 6.84D-01 7.84D-01 CP: 6.03D-01 5.54D-01 7.07D-01 E= -4124.50522496073 Delta-E= -0.013274550558 Rises=F Damp=F DIIS: error= 1.68D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4124.50522496073 IErMin= 9 ErrMin= 1.68D-03 ErrMax= 1.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-02 BMatP= 3.74D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.68D-02 Coeff-Com: 0.728D-01-0.983D-01 0.167D-02-0.191D-01-0.200D+00-0.177D+00 Coeff-Com: 0.169D-01 0.700D+00 0.703D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.716D-01-0.967D-01 0.164D-02-0.187D-01-0.197D+00-0.174D+00 Coeff: 0.166D-01 0.689D+00 0.708D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=3.99D-05 MaxDP=5.17D-03 DE=-1.33D-02 OVMax= 2.06D-02 Cycle 10 Pass 1 IDiag 1: RMSU= 3.20D-05 CP: 9.55D-01 4.86D-02 6.99D-02 6.75D-01 7.79D-01 CP: 5.95D-01 5.33D-01 9.86D-01 1.16D+00 E= -4124.51581317991 Delta-E= -0.010588219186 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4124.51581317991 IErMin=10 ErrMin= 1.02D-03 ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-03 BMatP= 2.14D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: 0.367D-01-0.432D-01 0.192D-03-0.198D-01-0.166D+00-0.210D+00 Coeff-Com: -0.165D+00 0.183D+00 0.701D+00 0.684D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.363D-01-0.428D-01 0.190D-03-0.196D-01-0.164D+00-0.208D+00 Coeff: -0.163D+00 0.181D+00 0.693D+00 0.687D+00 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=4.04D-05 MaxDP=5.76D-03 DE=-1.06D-02 OVMax= 7.23D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 2.42D-05 CP: 9.56D-01 4.75D-02 7.37D-02 6.64D-01 7.61D-01 CP: 6.09D-01 5.74D-01 1.03D+00 1.65D+00 9.84D-01 E= -4124.52160617178 Delta-E= -0.005792991866 Rises=F Damp=F DIIS: error= 5.70D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4124.52160617178 IErMin=11 ErrMin= 5.70D-04 ErrMax= 5.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-03 BMatP= 9.23D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.70D-03 Coeff-Com: 0.133D-01-0.135D-01 0.414D-03-0.734D-02-0.688D-01-0.105D+00 Coeff-Com: -0.129D+00-0.940D-01 0.257D+00 0.547D+00 0.599D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.132D-01-0.134D-01 0.411D-03-0.730D-02-0.684D-01-0.104D+00 Coeff: -0.128D+00-0.934D-01 0.256D+00 0.544D+00 0.602D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=2.39D-03 DE=-5.79D-03 OVMax= 1.11D-02 Cycle 12 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 9.57D-01 4.70D-02 7.61D-02 6.60D-01 7.54D-01 CP: 5.99D-01 5.39D-01 1.12D+00 1.80D+00 1.33D+00 CP: 8.45D-01 E= -4124.52333724726 Delta-E= -0.001731075481 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4124.52333724726 IErMin=12 ErrMin= 1.56D-04 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-04 BMatP= 2.30D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: 0.354D-02-0.295D-02 0.246D-03-0.831D-04-0.145D-01-0.306D-01 Coeff-Com: -0.587D-01-0.114D+00 0.186D-01 0.234D+00 0.435D+00 0.530D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.354D-02-0.295D-02 0.246D-03-0.830D-04-0.145D-01-0.306D-01 Coeff: -0.586D-01-0.114D+00 0.185D-01 0.233D+00 0.435D+00 0.531D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.33D-03 DE=-1.73D-03 OVMax= 2.53D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 6.69D-06 CP: 9.57D-01 4.69D-02 7.71D-02 6.57D-01 7.49D-01 CP: 5.98D-01 5.29D-01 1.13D+00 1.89D+00 1.38D+00 CP: 9.86D-01 8.92D-01 E= -4124.52359058772 Delta-E= -0.000253340459 Rises=F Damp=F DIIS: error= 6.81D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4124.52359058772 IErMin=13 ErrMin= 6.81D-05 ErrMax= 6.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-05 BMatP= 3.56D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.789D-03-0.691D-03 0.772D-04 0.173D-02 0.241D-02-0.204D-02 Coeff-Com: -0.168D-01-0.646D-01-0.389D-01 0.570D-01 0.196D+00 0.397D+00 Coeff-Com: 0.468D+00 Coeff: 0.789D-03-0.691D-03 0.772D-04 0.173D-02 0.241D-02-0.204D-02 Coeff: -0.168D-01-0.646D-01-0.389D-01 0.570D-01 0.196D+00 0.397D+00 Coeff: 0.468D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=4.64D-06 MaxDP=3.84D-04 DE=-2.53D-04 OVMax= 1.75D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 3.55D-06 CP: 9.58D-01 4.68D-02 7.74D-02 6.56D-01 7.48D-01 CP: 5.95D-01 5.25D-01 1.12D+00 1.92D+00 1.40D+00 CP: 1.01D+00 9.97D-01 8.18D-01 E= -4124.52363710262 Delta-E= -0.000046514906 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4124.52363710262 IErMin=14 ErrMin= 2.44D-05 ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-06 BMatP= 5.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-03-0.268D-03 0.917D-05 0.121D-02 0.328D-02 0.243D-02 Coeff-Com: -0.336D-02-0.287D-01-0.285D-01 0.570D-02 0.728D-01 0.195D+00 Coeff-Com: 0.331D+00 0.449D+00 Coeff: 0.210D-03-0.268D-03 0.917D-05 0.121D-02 0.328D-02 0.243D-02 Coeff: -0.336D-02-0.287D-01-0.285D-01 0.570D-02 0.728D-01 0.195D+00 Coeff: 0.331D+00 0.449D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=1.77D-04 DE=-4.65D-05 OVMax= 4.41D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 9.58D-01 4.68D-02 7.74D-02 6.56D-01 7.47D-01 CP: 5.95D-01 5.22D-01 1.12D+00 1.92D+00 1.40D+00 CP: 1.01D+00 1.00D+00 9.15D-01 9.10D-01 E= -4124.52364256438 Delta-E= -0.000005461756 Rises=F Damp=F DIIS: error= 9.59D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4124.52364256438 IErMin=15 ErrMin= 9.59D-06 ErrMax= 9.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 7.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-04 0.785D-05-0.118D-04 0.452D-03 0.169D-02 0.200D-02 Coeff-Com: 0.112D-02-0.761D-02-0.115D-01-0.777D-02 0.958D-02 0.507D-01 Coeff-Com: 0.136D+00 0.319D+00 0.507D+00 Coeff: -0.523D-04 0.785D-05-0.118D-04 0.452D-03 0.169D-02 0.200D-02 Coeff: 0.112D-02-0.761D-02-0.115D-01-0.777D-02 0.958D-02 0.507D-01 Coeff: 0.136D+00 0.319D+00 0.507D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=6.70D-07 MaxDP=7.17D-05 DE=-5.46D-06 OVMax= 1.85D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 5.24D-07 CP: 9.58D-01 4.68D-02 7.74D-02 6.56D-01 7.47D-01 CP: 5.95D-01 5.21D-01 1.11D+00 1.92D+00 1.41D+00 CP: 1.02D+00 1.02D+00 9.32D-01 9.50D-01 8.44D-01 E= -4124.52364343157 Delta-E= -0.000000867189 Rises=F Damp=F DIIS: error= 4.13D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4124.52364343157 IErMin=16 ErrMin= 4.13D-06 ErrMax= 4.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 1.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-04 0.453D-04-0.401D-05 0.125D-03 0.698D-03 0.105D-02 Coeff-Com: 0.139D-02-0.109D-02-0.386D-02-0.611D-02-0.373D-02 0.742D-02 Coeff-Com: 0.472D-01 0.155D+00 0.350D+00 0.452D+00 Coeff: -0.677D-04 0.453D-04-0.401D-05 0.125D-03 0.698D-03 0.105D-02 Coeff: 0.139D-02-0.109D-02-0.386D-02-0.611D-02-0.373D-02 0.742D-02 Coeff: 0.472D-01 0.155D+00 0.350D+00 0.452D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=4.38D-05 DE=-8.67D-07 OVMax= 1.08D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 9.58D-01 4.68D-02 7.75D-02 6.56D-01 7.47D-01 CP: 5.95D-01 5.21D-01 1.11D+00 1.92D+00 1.41D+00 CP: 1.02D+00 1.02D+00 9.47D-01 9.80D-01 8.86D-01 CP: 7.93D-01 E= -4124.52364358025 Delta-E= -0.000000148684 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4124.52364358025 IErMin=17 ErrMin= 1.81D-06 ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-08 BMatP= 2.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-04 0.224D-04 0.925D-07 0.390D-05 0.171D-03 0.325D-03 Coeff-Com: 0.713D-03 0.608D-03-0.351D-03-0.228D-02-0.376D-02-0.400D-02 Coeff-Com: 0.655D-02 0.434D-01 0.137D+00 0.297D+00 0.525D+00 Coeff: -0.299D-04 0.224D-04 0.925D-07 0.390D-05 0.171D-03 0.325D-03 Coeff: 0.713D-03 0.608D-03-0.351D-03-0.228D-02-0.376D-02-0.400D-02 Coeff: 0.655D-02 0.434D-01 0.137D+00 0.297D+00 0.525D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=1.45D-05 DE=-1.49D-07 OVMax= 3.19D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 8.39D-08 CP: 9.58D-01 4.68D-02 7.75D-02 6.56D-01 7.47D-01 CP: 5.95D-01 5.21D-01 1.11D+00 1.92D+00 1.41D+00 CP: 1.02D+00 1.02D+00 9.51D-01 9.91D-01 8.96D-01 CP: 8.24D-01 8.13D-01 E= -4124.52364360608 Delta-E= -0.000000025830 Rises=F Damp=F DIIS: error= 6.94D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4124.52364360608 IErMin=18 ErrMin= 6.94D-07 ErrMax= 6.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-09 BMatP= 3.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-04 0.101D-04-0.297D-06-0.186D-04 0.377D-05 0.428D-04 Coeff-Com: 0.255D-03 0.670D-03 0.469D-03-0.495D-03-0.196D-02-0.429D-02 Coeff-Com: -0.460D-02 0.102D-02 0.305D-01 0.117D+00 0.356D+00 0.505D+00 Coeff: -0.110D-04 0.101D-04-0.297D-06-0.186D-04 0.377D-05 0.428D-04 Coeff: 0.255D-03 0.670D-03 0.469D-03-0.495D-03-0.196D-02-0.429D-02 Coeff: -0.460D-02 0.102D-02 0.305D-01 0.117D+00 0.356D+00 0.505D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=6.05D-08 MaxDP=6.12D-06 DE=-2.58D-08 OVMax= 1.33D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 3.48D-08 CP: 9.58D-01 4.68D-02 7.75D-02 6.56D-01 7.47D-01 CP: 5.95D-01 5.21D-01 1.11D+00 1.92D+00 1.41D+00 CP: 1.02D+00 1.02D+00 9.53D-01 9.94D-01 9.07D-01 CP: 8.38D-01 8.78D-01 7.78D-01 E= -4124.52364361176 Delta-E= -0.000000005683 Rises=F Damp=F DIIS: error= 3.20D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4124.52364361176 IErMin=19 ErrMin= 3.20D-07 ErrMax= 3.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 7.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-05 0.205D-05-0.387D-06-0.131D-04-0.237D-04-0.200D-04 Coeff-Com: 0.597D-04 0.373D-03 0.389D-03 0.410D-04-0.702D-03-0.226D-02 Coeff-Com: -0.433D-02-0.666D-02-0.262D-02 0.276D-01 0.152D+00 0.363D+00 Coeff-Com: 0.473D+00 Coeff: -0.220D-05 0.205D-05-0.387D-06-0.131D-04-0.237D-04-0.200D-04 Coeff: 0.597D-04 0.373D-03 0.389D-03 0.410D-04-0.702D-03-0.226D-02 Coeff: -0.433D-02-0.666D-02-0.262D-02 0.276D-01 0.152D+00 0.363D+00 Coeff: 0.473D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=2.79D-06 DE=-5.68D-09 OVMax= 5.92D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 9.58D-01 4.68D-02 7.75D-02 6.56D-01 7.47D-01 CP: 5.95D-01 5.21D-01 1.11D+00 1.92D+00 1.41D+00 CP: 1.02D+00 1.02D+00 9.54D-01 9.96D-01 9.11D-01 CP: 8.49D-01 8.94D-01 8.16D-01 7.49D-01 E= -4124.52364361316 Delta-E= -0.000000001401 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4124.52364361316 IErMin=20 ErrMin= 1.79D-07 ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 1.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.561D-06-0.742D-06-0.155D-06-0.543D-05-0.141D-04-0.157D-04 Coeff-Com: 0.511D-05 0.144D-03 0.186D-03 0.101D-03-0.165D-03-0.843D-03 Coeff-Com: -0.209D-02-0.428D-02-0.559D-02 0.161D-02 0.505D-01 0.168D+00 Coeff-Com: 0.303D+00 0.489D+00 Coeff: 0.561D-06-0.742D-06-0.155D-06-0.543D-05-0.141D-04-0.157D-04 Coeff: 0.511D-05 0.144D-03 0.186D-03 0.101D-03-0.165D-03-0.843D-03 Coeff: -0.209D-02-0.428D-02-0.559D-02 0.161D-02 0.505D-01 0.168D+00 Coeff: 0.303D+00 0.489D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=7.00D-09 MaxDP=7.49D-07 DE=-1.40D-09 OVMax= 3.13D-06 SCF Done: E(RM06L) = -4124.52364361 A.U. after 20 cycles NFock= 20 Conv=0.70D-08 -V/T= 2.0528 KE= 3.917744014908D+03 PE=-4.358001599298D+04 EE= 1.854479535755D+04 Leave Link 502 at Tue Oct 15 12:12:27 2024, MaxMem= 1879048192 cpu: 79508.2 elap: 5145.5 (Enter /opt/cesga/2020/software/Core/g16/c1/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Oct 15 12:12:27 2024, MaxMem= 1879048192 cpu: 0.1 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. Hyperfine terms turned off by default for NAtoms > 100. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.00375 -18.97714 -18.96814 -18.96719 -18.96693 Alpha occ. eigenvalues -- -18.96693 -18.96664 -18.96661 -18.96641 -18.96637 Alpha occ. eigenvalues -- -18.96593 -18.96545 -18.96418 -18.96413 -18.96344 Alpha occ. eigenvalues -- -18.96338 -18.96330 -18.96220 -18.96132 -18.96004 Alpha occ. eigenvalues -- -18.95972 -18.95864 -18.95816 -18.95777 -18.95700 Alpha occ. eigenvalues -- -18.95666 -18.95360 -18.92906 -18.92733 -18.92704 Alpha occ. eigenvalues -- -18.92675 -18.92094 -10.18309 -10.17685 -10.17380 Alpha occ. eigenvalues -- -10.17335 -10.17282 -10.17239 -10.17238 -10.17156 Alpha occ. eigenvalues -- -10.16975 -10.16964 -10.16868 -10.14170 -10.07086 Alpha occ. eigenvalues -- -10.06870 -10.06653 -10.06546 -10.06531 -10.06527 Alpha occ. eigenvalues -- -10.06521 -10.06463 -10.06441 -10.06407 -10.06327 Alpha occ. eigenvalues -- -10.06230 -10.06162 -10.06105 -10.06076 -10.06034 Alpha occ. eigenvalues -- -10.06025 -10.06019 -10.05988 -10.05974 -10.05879 Alpha occ. eigenvalues -- -10.05835 -10.05834 -10.05779 -10.03760 -2.08136 Alpha occ. eigenvalues -- -2.08054 -2.07977 -2.07809 -2.07718 -2.07562 Alpha occ. eigenvalues -- -1.24715 -1.24286 -1.24171 -1.24161 -1.23681 Alpha occ. eigenvalues -- -1.23649 -1.23496 -1.23223 -1.23167 -1.23079 Alpha occ. eigenvalues -- -1.23064 -1.22954 -1.22935 -1.22900 -1.22857 Alpha occ. eigenvalues -- -1.22687 -1.22536 -1.22463 -1.05506 -1.05154 Alpha occ. eigenvalues -- -1.04901 -1.04880 -1.04805 -1.04751 -1.04621 Alpha occ. eigenvalues -- -1.04554 -1.04494 -1.04461 -1.04318 -1.02721 Alpha occ. eigenvalues -- -1.01385 -0.97284 -0.97259 -0.97148 -0.96950 Alpha occ. eigenvalues -- -0.96913 -0.96850 -0.96813 -0.96661 -0.96422 Alpha occ. eigenvalues -- -0.96307 -0.96127 -0.95686 -0.95340 -0.95034 Alpha occ. eigenvalues -- -0.88276 -0.87736 -0.87609 -0.87519 -0.87307 Alpha occ. eigenvalues -- -0.83178 -0.82717 -0.82571 -0.82394 -0.73537 Alpha occ. eigenvalues -- -0.73051 -0.72950 -0.72767 -0.72327 -0.71906 Alpha occ. eigenvalues -- -0.71871 -0.71715 -0.71544 -0.61276 -0.60719 Alpha occ. eigenvalues -- -0.60636 -0.60447 -0.58062 -0.57616 -0.57466 Alpha occ. eigenvalues -- -0.57298 -0.57169 -0.56804 -0.56670 -0.56518 Alpha occ. eigenvalues -- -0.56431 -0.56387 -0.56161 -0.56085 -0.53644 Alpha occ. eigenvalues -- -0.52930 -0.52850 -0.52662 -0.52163 -0.49122 Alpha occ. eigenvalues -- -0.48726 -0.48597 -0.48426 -0.47532 -0.47493 Alpha occ. eigenvalues -- -0.47069 -0.46778 -0.46636 -0.46378 -0.46292 Alpha occ. eigenvalues -- -0.46167 -0.46105 -0.45996 -0.45915 -0.45736 Alpha occ. eigenvalues -- -0.45565 -0.45418 -0.45374 -0.45267 -0.45246 Alpha occ. eigenvalues -- -0.44993 -0.44922 -0.44647 -0.44568 -0.44441 Alpha occ. eigenvalues -- -0.44366 -0.44008 -0.43857 -0.43644 -0.43535 Alpha occ. eigenvalues -- -0.43219 -0.42345 -0.41938 -0.41775 -0.41566 Alpha occ. eigenvalues -- -0.41493 -0.41394 -0.41302 -0.41248 -0.41139 Alpha occ. eigenvalues -- -0.41034 -0.40987 -0.40902 -0.40803 -0.40548 Alpha occ. eigenvalues -- -0.40436 -0.40173 -0.40009 -0.39830 -0.39725 Alpha occ. eigenvalues -- -0.39574 -0.39247 -0.39053 -0.38945 -0.38782 Alpha occ. eigenvalues -- -0.36862 -0.36593 -0.36397 -0.36189 -0.35726 Alpha occ. eigenvalues -- -0.35546 -0.35363 -0.35011 -0.34678 -0.34497 Alpha occ. eigenvalues -- -0.34317 -0.34122 -0.34022 -0.33916 -0.33621 Alpha occ. eigenvalues -- -0.33469 -0.33246 -0.33105 -0.32966 -0.32644 Alpha occ. eigenvalues -- -0.31963 -0.31867 -0.31741 -0.31489 -0.31478 Alpha occ. eigenvalues -- -0.31421 -0.31290 -0.31167 -0.30786 -0.29557 Alpha occ. eigenvalues -- -0.29409 -0.29314 -0.29220 -0.28871 -0.28820 Alpha occ. eigenvalues -- -0.28588 -0.28465 -0.28311 -0.28115 -0.28067 Alpha occ. eigenvalues -- -0.27948 -0.27752 -0.27550 -0.27507 -0.27392 Alpha occ. eigenvalues -- -0.27287 -0.27255 -0.27135 -0.27030 -0.26893 Alpha occ. eigenvalues -- -0.26839 -0.26791 -0.26748 -0.26698 -0.26598 Alpha occ. eigenvalues -- -0.26490 -0.26293 -0.26197 -0.26058 -0.25968 Alpha occ. eigenvalues -- -0.25820 -0.25794 -0.25447 -0.25311 -0.25212 Alpha occ. eigenvalues -- -0.24985 -0.24738 -0.24616 -0.24250 -0.24219 Alpha occ. eigenvalues -- -0.24189 -0.24047 -0.24026 -0.23965 -0.23848 Alpha occ. eigenvalues -- -0.23533 -0.23460 -0.21889 Alpha virt. eigenvalues -- -0.08565 -0.07980 -0.07546 -0.07247 -0.06694 Alpha virt. eigenvalues -- -0.05956 -0.05618 -0.05437 -0.04542 -0.04487 Alpha virt. eigenvalues -- -0.04424 -0.04078 -0.03992 -0.03846 -0.03704 Alpha virt. eigenvalues -- -0.03512 -0.03361 -0.02899 -0.02444 -0.02112 Alpha virt. eigenvalues -- -0.01745 -0.01532 -0.01385 -0.01047 -0.00162 Alpha virt. eigenvalues -- 0.00054 0.00538 0.00572 0.00858 0.00859 Alpha virt. eigenvalues -- 0.01030 0.01318 0.01437 0.01528 0.01587 Alpha virt. eigenvalues -- 0.01727 0.01784 0.01814 0.02234 0.02317 Alpha virt. eigenvalues -- 0.02534 0.02638 0.02789 0.02866 0.02994 Alpha virt. eigenvalues -- 0.03253 0.03432 0.03517 0.03788 0.03957 Alpha virt. eigenvalues -- 0.04050 0.04271 0.04627 0.04946 0.05010 Alpha virt. eigenvalues -- 0.05388 0.05404 0.05443 0.05621 0.05763 Alpha virt. eigenvalues -- 0.05846 0.06321 0.06604 0.06726 0.07068 Alpha virt. eigenvalues -- 0.07146 0.07577 0.07611 0.07828 0.07962 Alpha virt. eigenvalues -- 0.08210 0.08325 0.08540 0.08794 0.08906 Alpha virt. eigenvalues -- 0.09093 0.09257 0.09483 0.09534 0.09884 Alpha virt. eigenvalues -- 0.10128 0.10272 0.10450 0.10676 0.10710 Alpha virt. eigenvalues -- 0.10925 0.11282 0.11510 0.12047 0.12315 Alpha virt. eigenvalues -- 0.12504 0.12565 0.12741 0.12966 0.13008 Alpha virt. eigenvalues -- 0.13226 0.13493 0.13599 0.13780 0.13871 Alpha virt. eigenvalues -- 0.14145 0.14622 0.14885 0.14940 0.15677 Alpha virt. eigenvalues -- 0.15892 0.16058 0.16429 0.16637 0.16714 Alpha virt. eigenvalues -- 0.16766 0.17108 0.17309 0.17670 0.18028 Alpha virt. eigenvalues -- 0.18161 0.18245 0.18706 0.18952 0.19209 Alpha virt. eigenvalues -- 0.19505 0.19887 0.20085 0.20172 0.20489 Alpha virt. eigenvalues -- 0.20545 0.21045 0.21170 0.21403 0.21565 Alpha virt. eigenvalues -- 0.21608 0.21754 0.21918 0.21967 0.22105 Alpha virt. eigenvalues -- 0.22364 0.22509 0.22680 0.22726 0.22960 Alpha virt. eigenvalues -- 0.23059 0.23182 0.23410 0.23628 0.23741 Alpha virt. eigenvalues -- 0.23769 0.23920 0.24112 0.24342 0.24489 Alpha virt. eigenvalues -- 0.24582 0.24634 0.24739 0.24865 0.24934 Alpha virt. eigenvalues -- 0.24962 0.25263 0.25335 0.25651 0.25911 Alpha virt. eigenvalues -- 0.26020 0.26309 0.26341 0.26642 0.26674 Alpha virt. eigenvalues -- 0.26802 0.26860 0.27032 0.27258 0.27356 Alpha virt. eigenvalues -- 0.27426 0.27709 0.27803 0.27965 0.28104 Alpha virt. eigenvalues -- 0.28233 0.28298 0.28399 0.28684 0.28722 Alpha virt. eigenvalues -- 0.28785 0.29082 0.29179 0.29337 0.29413 Alpha virt. eigenvalues -- 0.29536 0.29701 0.29916 0.29984 0.30022 Alpha virt. eigenvalues -- 0.30297 0.30441 0.30522 0.30647 0.30855 Alpha virt. eigenvalues -- 0.31052 0.31097 0.31305 0.31365 0.31884 Alpha virt. eigenvalues -- 0.31939 0.32095 0.32280 0.32532 0.32757 Alpha virt. eigenvalues -- 0.32978 0.33131 0.33185 0.33375 0.33500 Alpha virt. eigenvalues -- 0.33803 0.33982 0.34111 0.34266 0.34376 Alpha virt. eigenvalues -- 0.34518 0.34737 0.34874 0.34907 0.35025 Alpha virt. eigenvalues -- 0.35195 0.35394 0.35538 0.35609 0.35738 Alpha virt. eigenvalues -- 0.35783 0.35995 0.36132 0.36307 0.36342 Alpha virt. eigenvalues -- 0.36549 0.36593 0.36793 0.36977 0.37149 Alpha virt. eigenvalues -- 0.37180 0.37300 0.37354 0.37529 0.37543 Alpha virt. eigenvalues -- 0.37699 0.37926 0.38084 0.38142 0.38279 Alpha virt. eigenvalues -- 0.38470 0.38667 0.38714 0.38913 0.39102 Alpha virt. eigenvalues -- 0.39143 0.39202 0.39321 0.39348 0.39504 Alpha virt. eigenvalues -- 0.39579 0.39672 0.39760 0.39845 0.40053 Alpha virt. eigenvalues -- 0.40106 0.40241 0.40324 0.40500 0.40588 Alpha virt. eigenvalues -- 0.40636 0.40889 0.41030 0.41093 0.41224 Alpha virt. eigenvalues -- 0.41466 0.41568 0.41600 0.41977 0.42319 Alpha virt. eigenvalues -- 0.42423 0.42490 0.42645 0.42831 0.42990 Alpha virt. eigenvalues -- 0.43156 0.43216 0.43427 0.43554 0.43650 Alpha virt. eigenvalues -- 0.43673 0.43856 0.43973 0.44201 0.44331 Alpha virt. eigenvalues -- 0.44486 0.44583 0.44713 0.44815 0.45131 Alpha virt. eigenvalues -- 0.45317 0.45399 0.45494 0.45864 0.46009 Alpha virt. eigenvalues -- 0.46258 0.46328 0.46365 0.46653 0.46813 Alpha virt. eigenvalues -- 0.46850 0.47036 0.47138 0.47347 0.47529 Alpha virt. eigenvalues -- 0.47696 0.47821 0.48016 0.48182 0.48389 Alpha virt. eigenvalues -- 0.48604 0.48714 0.48753 0.48910 0.49040 Alpha virt. eigenvalues -- 0.49197 0.49348 0.49380 0.49634 0.49905 Alpha virt. eigenvalues -- 0.50185 0.50231 0.50392 0.50437 0.50603 Alpha virt. eigenvalues -- 0.50801 0.50925 0.51079 0.51318 0.51521 Alpha virt. eigenvalues -- 0.51814 0.52061 0.52322 0.52459 0.52567 Alpha virt. eigenvalues -- 0.52812 0.52952 0.53154 0.53492 0.53814 Alpha virt. eigenvalues -- 0.53932 0.54130 0.54356 0.54713 0.54822 Alpha virt. eigenvalues -- 0.54987 0.55131 0.55463 0.55653 0.55787 Alpha virt. eigenvalues -- 0.56030 0.56355 0.56461 0.56841 0.56908 Alpha virt. eigenvalues -- 0.57005 0.57153 0.57400 0.57543 0.57707 Alpha virt. eigenvalues -- 0.57987 0.58084 0.58351 0.58540 0.58732 Alpha virt. eigenvalues -- 0.58823 0.58986 0.59252 0.59377 0.59934 Alpha virt. eigenvalues -- 0.59972 0.60211 0.60363 0.60637 0.60992 Alpha virt. eigenvalues -- 0.61231 0.61510 0.61751 0.61849 0.61935 Alpha virt. eigenvalues -- 0.62085 0.62579 0.62715 0.62954 0.63234 Alpha virt. eigenvalues -- 0.63356 0.63585 0.63736 0.63832 0.64033 Alpha virt. eigenvalues -- 0.64293 0.64603 0.64634 0.64944 0.65052 Alpha virt. eigenvalues -- 0.65193 0.65470 0.65842 0.66324 0.66457 Alpha virt. eigenvalues -- 0.66496 0.66754 0.66853 0.66982 0.67153 Alpha virt. eigenvalues -- 0.67263 0.67333 0.67504 0.67570 0.67744 Alpha virt. eigenvalues -- 0.68016 0.68106 0.68167 0.68290 0.68357 Alpha virt. eigenvalues -- 0.68598 0.68809 0.69326 0.69596 0.69646 Alpha virt. eigenvalues -- 0.69816 0.69949 0.70239 0.70509 0.70793 Alpha virt. eigenvalues -- 0.70823 0.71071 0.71270 0.71492 0.71656 Alpha virt. eigenvalues -- 0.71796 0.72103 0.72175 0.72445 0.72519 Alpha virt. eigenvalues -- 0.72746 0.72848 0.72976 0.73162 0.73598 Alpha virt. eigenvalues -- 0.73751 0.73920 0.74241 0.74459 0.74613 Alpha virt. eigenvalues -- 0.74961 0.75074 0.75314 0.75444 0.75590 Alpha virt. eigenvalues -- 0.75844 0.75986 0.76159 0.76326 0.76439 Alpha virt. eigenvalues -- 0.76624 0.76833 0.77161 0.77252 0.77393 Alpha virt. eigenvalues -- 0.77640 0.77724 0.78082 0.78131 0.78394 Alpha virt. eigenvalues -- 0.78488 0.78685 0.79014 0.79442 0.79586 Alpha virt. eigenvalues -- 0.79684 0.79847 0.80233 0.80661 0.80776 Alpha virt. eigenvalues -- 0.81122 0.81248 0.81370 0.81540 0.81690 Alpha virt. eigenvalues -- 0.82282 0.82402 0.82474 0.82507 0.82853 Alpha virt. eigenvalues -- 0.83019 0.83339 0.83645 0.83737 0.83955 Alpha virt. eigenvalues -- 0.84055 0.84297 0.84557 0.84835 0.84870 Alpha virt. eigenvalues -- 0.85241 0.85284 0.85453 0.85492 0.85854 Alpha virt. eigenvalues -- 0.85921 0.86339 0.86515 0.86659 0.86849 Alpha virt. eigenvalues -- 0.87039 0.87291 0.87417 0.87643 0.87859 Alpha virt. eigenvalues -- 0.88032 0.88210 0.88406 0.88591 0.88740 Alpha virt. eigenvalues -- 0.89060 0.89151 0.89234 0.89566 0.89666 Alpha virt. eigenvalues -- 0.90055 0.90212 0.90284 0.90670 0.90969 Alpha virt. eigenvalues -- 0.91118 0.91346 0.91441 0.91561 0.91876 Alpha virt. eigenvalues -- 0.92305 0.92329 0.92542 0.92639 0.92847 Alpha virt. eigenvalues -- 0.92985 0.93291 0.93496 0.93664 0.93904 Alpha virt. eigenvalues -- 0.94206 0.94444 0.94612 0.94829 0.95013 Alpha virt. eigenvalues -- 0.95263 0.95801 0.95947 0.96165 0.96251 Alpha virt. eigenvalues -- 0.96452 0.96876 0.97268 0.97446 0.97636 Alpha virt. eigenvalues -- 0.98074 0.98302 0.98439 0.98525 0.98620 Alpha virt. eigenvalues -- 0.99070 0.99264 0.99487 0.99736 0.99859 Alpha virt. eigenvalues -- 1.00138 1.00369 1.00530 1.00931 1.01006 Alpha virt. eigenvalues -- 1.01190 1.01456 1.01506 1.01747 1.02364 Alpha virt. eigenvalues -- 1.02690 1.02897 1.02990 1.03399 1.03447 Alpha virt. eigenvalues -- 1.03992 1.04064 1.04388 1.04584 1.04674 Alpha virt. eigenvalues -- 1.04832 1.04914 1.05115 1.05341 1.05534 Alpha virt. eigenvalues -- 1.05599 1.05609 1.05934 1.06146 1.06331 Alpha virt. eigenvalues -- 1.06421 1.06685 1.06752 1.07152 1.07382 Alpha virt. eigenvalues -- 1.07589 1.07673 1.07791 1.08077 1.08465 Alpha virt. eigenvalues -- 1.08518 1.08906 1.08995 1.09210 1.09403 Alpha virt. eigenvalues -- 1.09633 1.09710 1.09790 1.10194 1.10410 Alpha virt. eigenvalues -- 1.10596 1.10723 1.10791 1.11133 1.11253 Alpha virt. eigenvalues -- 1.11592 1.11623 1.11792 1.12032 1.12388 Alpha virt. eigenvalues -- 1.12482 1.12785 1.13019 1.13045 1.13306 Alpha virt. eigenvalues -- 1.13332 1.13627 1.14025 1.14211 1.14596 Alpha virt. eigenvalues -- 1.14642 1.14794 1.15031 1.15053 1.15786 Alpha virt. eigenvalues -- 1.15855 1.16091 1.16477 1.16733 1.16992 Alpha virt. eigenvalues -- 1.17297 1.17382 1.17528 1.17861 1.18106 Alpha virt. eigenvalues -- 1.18387 1.18557 1.18570 1.18788 1.19075 Alpha virt. eigenvalues -- 1.19393 1.19467 1.19671 1.19807 1.19899 Alpha virt. eigenvalues -- 1.20313 1.20434 1.20817 1.21026 1.21275 Alpha virt. eigenvalues -- 1.21501 1.21833 1.21975 1.22230 1.22379 Alpha virt. eigenvalues -- 1.22443 1.22712 1.22967 1.23233 1.23275 Alpha virt. eigenvalues -- 1.23712 1.24028 1.24316 1.24460 1.24660 Alpha virt. eigenvalues -- 1.24986 1.25265 1.25489 1.25601 1.25714 Alpha virt. eigenvalues -- 1.26150 1.26314 1.26650 1.26817 1.27086 Alpha virt. eigenvalues -- 1.27204 1.27273 1.27682 1.27865 1.28046 Alpha virt. eigenvalues -- 1.28168 1.28357 1.28710 1.28962 1.29246 Alpha virt. eigenvalues -- 1.29331 1.29498 1.29731 1.29807 1.30105 Alpha virt. eigenvalues -- 1.30255 1.30617 1.30695 1.31370 1.31618 Alpha virt. eigenvalues -- 1.31748 1.32158 1.32243 1.32442 1.32581 Alpha virt. eigenvalues -- 1.32854 1.32976 1.33184 1.33321 1.33983 Alpha virt. eigenvalues -- 1.34143 1.34195 1.34611 1.34978 1.35254 Alpha virt. eigenvalues -- 1.35569 1.35645 1.35967 1.36489 1.36899 Alpha virt. eigenvalues -- 1.37253 1.37534 1.37663 1.38038 1.38196 Alpha virt. eigenvalues -- 1.38396 1.38664 1.38803 1.38983 1.39044 Alpha virt. eigenvalues -- 1.39086 1.39513 1.39729 1.39977 1.40063 Alpha virt. eigenvalues -- 1.40198 1.40493 1.40531 1.40813 1.41154 Alpha virt. eigenvalues -- 1.41504 1.41873 1.42237 1.42409 1.42615 Alpha virt. eigenvalues -- 1.43122 1.43388 1.44034 1.44306 1.44662 Alpha virt. eigenvalues -- 1.44806 1.45044 1.45380 1.45431 1.45829 Alpha virt. eigenvalues -- 1.46120 1.46255 1.46549 1.46903 1.46955 Alpha virt. eigenvalues -- 1.47298 1.47571 1.47737 1.47969 1.48164 Alpha virt. eigenvalues -- 1.48555 1.48891 1.49144 1.49190 1.49444 Alpha virt. eigenvalues -- 1.49698 1.50035 1.50390 1.50554 1.50727 Alpha virt. eigenvalues -- 1.50855 1.51037 1.51451 1.51800 1.51931 Alpha virt. eigenvalues -- 1.52325 1.52578 1.52718 1.52916 1.52967 Alpha virt. eigenvalues -- 1.53234 1.53464 1.53685 1.53842 1.54333 Alpha virt. eigenvalues -- 1.54681 1.54759 1.55077 1.55389 1.55738 Alpha virt. eigenvalues -- 1.56145 1.56226 1.56653 1.56986 1.57163 Alpha virt. eigenvalues -- 1.57395 1.57584 1.57733 1.58297 1.58337 Alpha virt. eigenvalues -- 1.58638 1.58772 1.59272 1.59451 1.59521 Alpha virt. eigenvalues -- 1.60146 1.60300 1.60555 1.60708 1.60737 Alpha virt. eigenvalues -- 1.61185 1.61648 1.61786 1.61981 1.62420 Alpha virt. eigenvalues -- 1.62664 1.62878 1.62992 1.63282 1.63515 Alpha virt. eigenvalues -- 1.63641 1.63821 1.63942 1.64142 1.64526 Alpha virt. eigenvalues -- 1.64599 1.64751 1.64899 1.65055 1.65289 Alpha virt. eigenvalues -- 1.65311 1.65724 1.66009 1.66318 1.66507 Alpha virt. eigenvalues -- 1.66560 1.66804 1.67058 1.67506 1.67741 Alpha virt. eigenvalues -- 1.67932 1.68048 1.68501 1.68613 1.69134 Alpha virt. eigenvalues -- 1.69359 1.69619 1.69695 1.69902 1.70009 Alpha virt. eigenvalues -- 1.70161 1.70339 1.70578 1.70813 1.70999 Alpha virt. eigenvalues -- 1.71199 1.71271 1.71518 1.71558 1.71720 Alpha virt. eigenvalues -- 1.71979 1.72149 1.72382 1.72447 1.72919 Alpha virt. eigenvalues -- 1.72983 1.73311 1.73718 1.73866 1.73891 Alpha virt. eigenvalues -- 1.74078 1.74230 1.74600 1.74797 1.74993 Alpha virt. eigenvalues -- 1.75537 1.75697 1.76087 1.76386 1.76997 Alpha virt. eigenvalues -- 1.77414 1.77891 1.78435 1.78743 1.78950 Alpha virt. eigenvalues -- 1.79510 1.79878 1.80020 1.80872 1.81261 Alpha virt. eigenvalues -- 1.81498 1.81934 1.82362 1.82873 1.83669 Alpha virt. eigenvalues -- 1.84308 1.84599 1.85057 1.85220 1.85481 Alpha virt. eigenvalues -- 1.86301 1.86324 1.86588 1.86772 1.86855 Alpha virt. eigenvalues -- 1.87195 1.87356 1.87672 1.87822 1.88172 Alpha virt. eigenvalues -- 1.88665 1.88850 1.89485 1.89561 1.89892 Alpha virt. eigenvalues -- 1.90260 1.90325 1.90541 1.90968 1.91144 Alpha virt. eigenvalues -- 1.91346 1.91441 1.91709 1.91773 1.91930 Alpha virt. eigenvalues -- 1.92498 1.92762 1.93182 1.93505 1.93705 Alpha virt. eigenvalues -- 1.94008 1.94264 1.94408 1.94742 1.95325 Alpha virt. eigenvalues -- 1.95628 1.95712 1.95950 1.96343 1.96397 Alpha virt. eigenvalues -- 1.96593 1.96966 1.97254 1.97726 1.97967 Alpha virt. eigenvalues -- 1.98081 1.98588 1.98683 1.99052 1.99102 Alpha virt. eigenvalues -- 1.99466 1.99616 1.99943 2.00056 2.00672 Alpha virt. eigenvalues -- 2.00985 2.01122 2.01292 2.01375 2.01577 Alpha virt. eigenvalues -- 2.01705 2.01975 2.02536 2.02860 2.03037 Alpha virt. eigenvalues -- 2.03432 2.03680 2.03807 2.04030 2.04312 Alpha virt. eigenvalues -- 2.04548 2.04841 2.05536 2.05749 2.06487 Alpha virt. eigenvalues -- 2.06786 2.07141 2.07574 2.07696 2.08175 Alpha virt. eigenvalues -- 2.08396 2.08739 2.08990 2.09187 2.09781 Alpha virt. eigenvalues -- 2.10298 2.10419 2.10463 2.10619 2.10919 Alpha virt. eigenvalues -- 2.11056 2.11208 2.11254 2.11532 2.11730 Alpha virt. eigenvalues -- 2.11901 2.12185 2.12407 2.12517 2.12606 Alpha virt. eigenvalues -- 2.12909 2.13048 2.13191 2.13570 2.13904 Alpha virt. eigenvalues -- 2.14033 2.14253 2.14645 2.14721 2.14834 Alpha virt. eigenvalues -- 2.15160 2.15258 2.15869 2.16056 2.16452 Alpha virt. eigenvalues -- 2.16701 2.16914 2.16963 2.17197 2.17744 Alpha virt. eigenvalues -- 2.17922 2.18295 2.18737 2.18990 2.19076 Alpha virt. eigenvalues -- 2.19620 2.19799 2.19902 2.20148 2.20396 Alpha virt. eigenvalues -- 2.20866 2.20927 2.21044 2.21106 2.21406 Alpha virt. eigenvalues -- 2.21689 2.21769 2.21844 2.22491 2.22675 Alpha virt. eigenvalues -- 2.22996 2.23196 2.23314 2.23552 2.23645 Alpha virt. eigenvalues -- 2.23819 2.24005 2.24137 2.24471 2.24868 Alpha virt. eigenvalues -- 2.25138 2.25252 2.25572 2.25803 2.25984 Alpha virt. eigenvalues -- 2.26525 2.26596 2.26873 2.27027 2.27333 Alpha virt. eigenvalues -- 2.27449 2.27687 2.28090 2.28279 2.28351 Alpha virt. eigenvalues -- 2.28655 2.29117 2.29235 2.29411 2.29620 Alpha virt. eigenvalues -- 2.29741 2.29975 2.30355 2.30798 2.30919 Alpha virt. eigenvalues -- 2.31277 2.31416 2.31646 2.32049 2.32174 Alpha virt. eigenvalues -- 2.32373 2.32780 2.32970 2.33259 2.33971 Alpha virt. eigenvalues -- 2.34137 2.34664 2.34784 2.34971 2.35581 Alpha virt. eigenvalues -- 2.35828 2.36419 2.36548 2.36848 2.37276 Alpha virt. eigenvalues -- 2.37713 2.38366 2.39245 2.39514 2.39833 Alpha virt. eigenvalues -- 2.40405 2.40957 2.41294 2.41536 2.41726 Alpha virt. eigenvalues -- 2.42460 2.42653 2.42861 2.42974 2.43788 Alpha virt. eigenvalues -- 2.44187 2.44494 2.44673 2.45186 2.45893 Alpha virt. eigenvalues -- 2.46347 2.46698 2.47271 2.47662 2.48009 Alpha virt. eigenvalues -- 2.48463 2.49146 2.50067 2.50457 2.50664 Alpha virt. eigenvalues -- 2.51133 2.51343 2.51562 2.51785 2.52307 Alpha virt. eigenvalues -- 2.52696 2.53202 2.53326 2.53916 2.54328 Alpha virt. eigenvalues -- 2.54828 2.55031 2.55678 2.55941 2.56462 Alpha virt. eigenvalues -- 2.56898 2.57025 2.57183 2.57406 2.57594 Alpha virt. eigenvalues -- 2.57816 2.57920 2.58525 2.58574 2.59249 Alpha virt. eigenvalues -- 2.59281 2.59701 2.59808 2.59867 2.60202 Alpha virt. eigenvalues -- 2.60335 2.60461 2.61517 2.61551 2.62495 Alpha virt. eigenvalues -- 2.62560 2.62708 2.62893 2.63203 2.63534 Alpha virt. eigenvalues -- 2.63829 2.64108 2.64148 2.64285 2.64358 Alpha virt. eigenvalues -- 2.64783 2.64823 2.65128 2.65273 2.65630 Alpha virt. eigenvalues -- 2.65719 2.65922 2.66138 2.66239 2.66512 Alpha virt. eigenvalues -- 2.66634 2.67031 2.67223 2.67721 2.68412 Alpha virt. eigenvalues -- 2.68659 2.68921 2.69032 2.69194 2.69349 Alpha virt. eigenvalues -- 2.69619 2.69801 2.69962 2.70288 2.70501 Alpha virt. eigenvalues -- 2.70614 2.70751 2.70909 2.70970 2.71310 Alpha virt. eigenvalues -- 2.71736 2.72037 2.72157 2.72363 2.72540 Alpha virt. eigenvalues -- 2.72822 2.73089 2.73659 2.74003 2.74081 Alpha virt. eigenvalues -- 2.74496 2.74796 2.75158 2.75677 2.75919 Alpha virt. eigenvalues -- 2.76361 2.76413 2.76559 2.76797 2.77024 Alpha virt. eigenvalues -- 2.77235 2.77520 2.77570 2.77710 2.77996 Alpha virt. eigenvalues -- 2.78259 2.78447 2.78592 2.79177 2.79357 Alpha virt. eigenvalues -- 2.79573 2.79737 2.79943 2.80178 2.80527 Alpha virt. eigenvalues -- 2.80702 2.80804 2.81084 2.81240 2.81497 Alpha virt. eigenvalues -- 2.81651 2.81809 2.82050 2.82365 2.82498 Alpha virt. eigenvalues -- 2.83102 2.83657 2.83771 2.83841 2.84127 Alpha virt. eigenvalues -- 2.84792 2.85574 2.85645 2.86253 2.86584 Alpha virt. eigenvalues -- 2.87145 2.87267 2.87330 2.87699 2.88007 Alpha virt. eigenvalues -- 2.88348 2.88644 2.88887 2.90279 2.90552 Alpha virt. eigenvalues -- 2.91227 2.91253 2.91449 2.91536 2.91919 Alpha virt. eigenvalues -- 2.92059 2.92248 2.92506 2.92693 2.92999 Alpha virt. eigenvalues -- 2.93200 2.93281 2.93529 2.93994 2.94501 Alpha virt. eigenvalues -- 2.94679 2.94973 2.95053 2.95385 2.95564 Alpha virt. eigenvalues -- 2.95927 2.96119 2.96345 2.96625 2.97139 Alpha virt. eigenvalues -- 2.97710 2.97925 2.98121 2.98347 2.98884 Alpha virt. eigenvalues -- 2.99265 2.99541 2.99813 3.00045 3.00129 Alpha virt. eigenvalues -- 3.00532 3.00773 3.01075 3.01408 3.01743 Alpha virt. eigenvalues -- 3.02125 3.02533 3.02954 3.03472 3.03952 Alpha virt. eigenvalues -- 3.04018 3.04388 3.04724 3.05004 3.05066 Alpha virt. eigenvalues -- 3.05843 3.06047 3.06234 3.06323 3.06619 Alpha virt. eigenvalues -- 3.07107 3.07426 3.07687 3.07893 3.08249 Alpha virt. eigenvalues -- 3.08621 3.08974 3.09344 3.09674 3.10222 Alpha virt. eigenvalues -- 3.10683 3.10963 3.11083 3.11732 3.11780 Alpha virt. eigenvalues -- 3.12098 3.12568 3.12643 3.12827 3.12910 Alpha virt. eigenvalues -- 3.13142 3.13572 3.13634 3.13973 3.14125 Alpha virt. eigenvalues -- 3.14746 3.14977 3.15029 3.15075 3.15121 Alpha virt. eigenvalues -- 3.15321 3.15431 3.15705 3.16123 3.16319 Alpha virt. eigenvalues -- 3.16400 3.16581 3.16654 3.16855 3.17018 Alpha virt. eigenvalues -- 3.17136 3.17253 3.17573 3.17728 3.18087 Alpha virt. eigenvalues -- 3.18270 3.18403 3.18430 3.18766 3.18893 Alpha virt. eigenvalues -- 3.18956 3.19124 3.19402 3.19507 3.19638 Alpha virt. eigenvalues -- 3.19711 3.19782 3.19975 3.20230 3.20513 Alpha virt. eigenvalues -- 3.20753 3.20862 3.20940 3.21088 3.21446 Alpha virt. eigenvalues -- 3.21684 3.21899 3.22072 3.22288 3.22543 Alpha virt. eigenvalues -- 3.22683 3.22939 3.23163 3.23477 3.23568 Alpha virt. eigenvalues -- 3.23838 3.23974 3.24397 3.24436 3.24569 Alpha virt. eigenvalues -- 3.25034 3.25257 3.25778 3.26031 3.26224 Alpha virt. eigenvalues -- 3.26343 3.26698 3.26832 3.26968 3.27276 Alpha virt. eigenvalues -- 3.27609 3.27731 3.28319 3.28459 3.28772 Alpha virt. eigenvalues -- 3.29071 3.29395 3.29542 3.29959 3.30066 Alpha virt. eigenvalues -- 3.30416 3.30578 3.30760 3.31135 3.31567 Alpha virt. eigenvalues -- 3.31681 3.31809 3.31971 3.32085 3.32334 Alpha virt. eigenvalues -- 3.32445 3.32783 3.32932 3.33434 3.33798 Alpha virt. eigenvalues -- 3.34224 3.34306 3.34636 3.35325 3.35447 Alpha virt. eigenvalues -- 3.35589 3.36459 3.36749 3.36931 3.37202 Alpha virt. eigenvalues -- 3.37381 3.37474 3.37671 3.37947 3.38159 Alpha virt. eigenvalues -- 3.38390 3.38553 3.38703 3.38845 3.39032 Alpha virt. eigenvalues -- 3.39381 3.39745 3.39878 3.39977 3.40042 Alpha virt. eigenvalues -- 3.40371 3.40452 3.40606 3.40749 3.40939 Alpha virt. eigenvalues -- 3.41246 3.41611 3.41688 3.42096 3.42369 Alpha virt. eigenvalues -- 3.42551 3.42918 3.43247 3.43374 3.43555 Alpha virt. eigenvalues -- 3.43694 3.43788 3.43950 3.44195 3.44608 Alpha virt. eigenvalues -- 3.44765 3.44879 3.45336 3.45893 3.46016 Alpha virt. eigenvalues -- 3.46505 3.46716 3.47009 3.47154 3.47536 Alpha virt. eigenvalues -- 3.47711 3.48004 3.48253 3.48517 3.48661 Alpha virt. eigenvalues -- 3.49053 3.49151 3.49506 3.49821 3.49936 Alpha virt. eigenvalues -- 3.50057 3.50242 3.50509 3.50808 3.51079 Alpha virt. eigenvalues -- 3.51422 3.51494 3.51725 3.51889 3.51973 Alpha virt. eigenvalues -- 3.52252 3.52382 3.52584 3.52805 3.52962 Alpha virt. eigenvalues -- 3.53254 3.53386 3.53618 3.53716 3.53918 Alpha virt. eigenvalues -- 3.54227 3.54394 3.54688 3.54737 3.54933 Alpha virt. eigenvalues -- 3.55438 3.55751 3.55818 3.56267 3.56311 Alpha virt. eigenvalues -- 3.56565 3.56830 3.57183 3.57672 3.57688 Alpha virt. eigenvalues -- 3.57905 3.57974 3.58494 3.58967 3.59448 Alpha virt. eigenvalues -- 3.59819 3.60089 3.60354 3.60556 3.61296 Alpha virt. eigenvalues -- 3.61712 3.62613 3.62916 3.63026 3.63237 Alpha virt. eigenvalues -- 3.63334 3.63627 3.64237 3.64439 3.64695 Alpha virt. eigenvalues -- 3.64921 3.65034 3.65361 3.65568 3.65903 Alpha virt. eigenvalues -- 3.66297 3.66385 3.66772 3.67291 3.67335 Alpha virt. eigenvalues -- 3.67631 3.67731 3.68010 3.68160 3.68284 Alpha virt. eigenvalues -- 3.68486 3.68572 3.68904 3.69004 3.69445 Alpha virt. eigenvalues -- 3.69616 3.70006 3.70385 3.70921 3.71446 Alpha virt. eigenvalues -- 3.71720 3.71871 3.72278 3.72905 3.73715 Alpha virt. eigenvalues -- 3.74025 3.74702 3.75132 3.75372 3.75805 Alpha virt. eigenvalues -- 3.76006 3.76263 3.76348 3.77115 3.77891 Alpha virt. eigenvalues -- 3.78622 3.79555 3.79856 3.80332 3.80568 Alpha virt. eigenvalues -- 3.80894 3.81364 3.81754 3.82165 3.82795 Alpha virt. eigenvalues -- 3.82909 3.83152 3.84007 3.85175 3.85367 Alpha virt. eigenvalues -- 3.86372 3.86732 3.87203 3.87408 3.87632 Alpha virt. eigenvalues -- 3.87981 3.88061 3.88109 3.88514 3.88988 Alpha virt. eigenvalues -- 3.89284 3.89358 3.89642 3.91315 3.91478 Alpha virt. eigenvalues -- 3.92102 3.93752 3.94644 3.95090 3.95533 Alpha virt. eigenvalues -- 3.95937 3.95954 3.96511 3.96732 3.96900 Alpha virt. eigenvalues -- 3.97291 3.97356 3.97546 3.97676 3.97738 Alpha virt. eigenvalues -- 3.98038 3.98450 3.98943 4.00292 4.01040 Alpha virt. eigenvalues -- 4.01322 4.02298 4.02577 4.02746 4.02897 Alpha virt. eigenvalues -- 4.03364 4.05686 4.05825 4.06765 4.07242 Alpha virt. eigenvalues -- 4.07840 4.08406 4.08880 4.08991 4.09287 Alpha virt. eigenvalues -- 4.09504 4.10407 4.10582 4.10807 4.10994 Alpha virt. eigenvalues -- 4.11168 4.11757 4.12811 4.13558 4.14554 Alpha virt. eigenvalues -- 4.16018 4.18302 4.18469 4.20141 4.20430 Alpha virt. eigenvalues -- 4.21267 4.21880 4.22373 4.22517 4.23361 Alpha virt. eigenvalues -- 4.23668 4.24294 4.24808 4.25144 4.25921 Alpha virt. eigenvalues -- 4.26062 4.27376 4.28202 4.28258 4.28728 Alpha virt. eigenvalues -- 4.28949 4.29064 4.29290 4.29585 4.29822 Alpha virt. eigenvalues -- 4.30107 4.30506 4.30651 4.30723 4.30874 Alpha virt. eigenvalues -- 4.31006 4.31060 4.31244 4.31822 4.33116 Alpha virt. eigenvalues -- 4.33658 4.33680 4.33857 4.34211 4.34538 Alpha virt. eigenvalues -- 4.34564 4.35349 4.36389 4.38748 4.38884 Alpha virt. eigenvalues -- 4.39293 4.39321 4.39819 4.40005 4.40414 Alpha virt. eigenvalues -- 4.40696 4.40734 4.45061 4.45905 4.46335 Alpha virt. eigenvalues -- 4.46658 4.47491 4.49194 4.49857 4.50469 Alpha virt. eigenvalues -- 4.51012 4.51072 4.51527 4.52670 4.53245 Alpha virt. eigenvalues -- 4.56766 4.57167 4.57312 4.57650 4.58420 Alpha virt. eigenvalues -- 4.58519 4.58936 4.59203 4.59890 4.60317 Alpha virt. eigenvalues -- 4.61051 4.62009 4.62257 4.62753 4.63063 Alpha virt. eigenvalues -- 4.63170 4.65443 4.66468 4.67187 4.72797 Alpha virt. eigenvalues -- 4.74082 4.74295 4.74533 4.74798 4.76068 Alpha virt. eigenvalues -- 4.77582 4.78043 4.78384 4.78639 4.78738 Alpha virt. eigenvalues -- 4.80229 4.81036 4.82241 4.83608 4.83857 Alpha virt. eigenvalues -- 4.83983 4.84445 4.84560 4.85187 4.85463 Alpha virt. eigenvalues -- 4.86550 4.90393 4.94291 4.95473 4.95753 Alpha virt. eigenvalues -- 4.97312 4.98314 4.98865 4.99186 5.00053 Alpha virt. eigenvalues -- 5.08815 5.09700 5.10058 5.10378 5.10909 Alpha virt. eigenvalues -- 5.11910 5.12497 5.12771 5.21752 5.23769 Alpha virt. eigenvalues -- 5.24053 5.24391 5.24545 5.25922 5.26044 Alpha virt. eigenvalues -- 5.26170 5.26245 5.26286 5.26413 5.26474 Alpha virt. eigenvalues -- 5.26532 5.26598 5.26688 5.26738 5.26757 Alpha virt. eigenvalues -- 5.26903 5.26979 5.27052 5.27323 5.27388 Alpha virt. eigenvalues -- 5.27433 5.27623 5.27858 5.28020 5.28544 Alpha virt. eigenvalues -- 5.28644 5.29087 5.29507 5.29673 5.29849 Alpha virt. eigenvalues -- 5.30137 5.30254 5.30389 5.30553 5.30644 Alpha virt. eigenvalues -- 5.31150 5.31214 5.31521 5.31538 5.31743 Alpha virt. eigenvalues -- 5.31943 5.32069 5.32510 5.32769 5.32968 Alpha virt. eigenvalues -- 5.33335 5.33435 5.33455 5.33790 5.34024 Alpha virt. eigenvalues -- 5.34168 5.34288 5.34525 5.34624 5.35069 Alpha virt. eigenvalues -- 5.35282 5.35561 5.35639 5.36091 5.36250 Alpha virt. eigenvalues -- 5.36463 5.36760 5.36947 5.37156 5.37538 Alpha virt. eigenvalues -- 5.37753 5.37867 5.38000 5.38147 5.38641 Alpha virt. eigenvalues -- 5.38799 5.39005 5.40004 5.40591 5.41269 Alpha virt. eigenvalues -- 5.41435 5.41700 5.41871 5.41996 5.42202 Alpha virt. eigenvalues -- 5.42392 5.42482 5.42595 5.43202 5.44165 Alpha virt. eigenvalues -- 5.44387 5.44774 5.45057 5.45157 5.45185 Alpha virt. eigenvalues -- 5.45348 5.45634 5.45765 5.46515 5.46677 Alpha virt. eigenvalues -- 5.46800 5.46943 5.47335 5.47548 5.47637 Alpha virt. eigenvalues -- 5.48017 5.48376 5.48517 5.48570 5.48869 Alpha virt. eigenvalues -- 5.48903 5.48994 5.49413 5.49677 5.50104 Alpha virt. eigenvalues -- 5.50325 5.51134 5.51822 5.53230 5.54161 Alpha virt. eigenvalues -- 5.54478 5.56741 5.57263 5.57995 5.58201 Alpha virt. eigenvalues -- 5.58513 5.59109 5.59648 5.59827 5.59926 Alpha virt. eigenvalues -- 5.60235 5.60333 5.60540 5.60861 5.61123 Alpha virt. eigenvalues -- 5.61334 5.61416 5.61810 5.62065 5.62192 Alpha virt. eigenvalues -- 5.62470 5.62581 5.62771 5.62935 5.63853 Alpha virt. eigenvalues -- 5.64389 5.64484 5.64762 5.64837 5.65012 Alpha virt. eigenvalues -- 5.65264 5.65492 5.65672 5.65812 5.66396 Alpha virt. eigenvalues -- 5.66591 5.69233 5.69713 5.69840 5.70058 Alpha virt. eigenvalues -- 5.70257 5.71155 5.71552 5.71669 5.71902 Alpha virt. eigenvalues -- 5.72045 5.72231 5.72282 5.77616 5.78729 Alpha virt. eigenvalues -- 5.79665 5.80310 5.84377 5.85181 5.85773 Alpha virt. eigenvalues -- 5.86491 5.91231 5.92254 5.93171 5.93609 Alpha virt. eigenvalues -- 5.95620 5.97922 5.98202 6.00495 6.03652 Alpha virt. eigenvalues -- 6.05925 6.06117 6.07249 6.08757 6.09232 Alpha virt. eigenvalues -- 6.09675 6.09889 6.10108 6.10689 6.11045 Alpha virt. eigenvalues -- 6.11364 6.12608 6.17082 6.17624 6.17726 Alpha virt. eigenvalues -- 6.18093 6.18560 6.18819 6.19006 6.19502 Alpha virt. eigenvalues -- 6.19544 6.20414 6.20626 6.21237 6.21841 Alpha virt. eigenvalues -- 6.22422 6.22654 6.23208 6.23348 6.23535 Alpha virt. eigenvalues -- 6.24146 6.24762 6.24882 6.26018 6.31116 Alpha virt. eigenvalues -- 6.31908 6.32399 6.33095 6.33792 6.35366 Alpha virt. eigenvalues -- 6.35581 6.37712 6.37938 6.39432 6.42960 Alpha virt. eigenvalues -- 6.46884 6.47073 6.49034 6.49786 6.50225 Alpha virt. eigenvalues -- 6.50722 6.51363 6.51433 6.51783 6.52306 Alpha virt. eigenvalues -- 6.52620 6.52848 6.53255 6.53549 6.53777 Alpha virt. eigenvalues -- 6.53945 6.54036 6.54730 6.54953 6.55581 Alpha virt. eigenvalues -- 6.56882 6.57008 6.57308 6.57609 6.57921 Alpha virt. eigenvalues -- 6.58120 6.58463 6.58705 6.58968 6.59463 Alpha virt. eigenvalues -- 6.60187 6.60646 6.61075 6.62107 6.62294 Alpha virt. eigenvalues -- 6.62427 6.62765 6.63139 6.63766 6.64080 Alpha virt. eigenvalues -- 6.64472 6.65777 6.66041 6.66490 6.67314 Alpha virt. eigenvalues -- 6.67637 6.67761 6.68218 6.69403 6.70539 Alpha virt. eigenvalues -- 6.70895 6.71595 6.71830 6.72673 6.72805 Alpha virt. eigenvalues -- 6.73284 6.73619 6.74395 6.75167 6.75557 Alpha virt. eigenvalues -- 6.76729 6.77862 6.78996 6.79369 6.80166 Alpha virt. eigenvalues -- 6.81991 6.82200 6.82925 6.83245 6.83322 Alpha virt. eigenvalues -- 6.84321 6.84431 6.85152 6.85877 6.86668 Alpha virt. eigenvalues -- 6.87196 6.87549 6.87829 6.88175 6.88673 Alpha virt. eigenvalues -- 6.89067 6.89348 6.89836 6.89909 6.90238 Alpha virt. eigenvalues -- 6.90962 6.92016 6.92786 6.92998 6.93496 Alpha virt. eigenvalues -- 6.93811 6.94475 6.94627 6.94802 6.95454 Alpha virt. eigenvalues -- 6.95573 6.96045 6.96346 6.96540 6.97168 Alpha virt. eigenvalues -- 6.97302 6.98173 6.98602 6.99020 6.99667 Alpha virt. eigenvalues -- 6.99777 7.00870 7.02819 7.03588 7.04226 Alpha virt. eigenvalues -- 7.04693 7.05077 7.05760 7.06825 7.07170 Alpha virt. eigenvalues -- 7.08098 7.09078 7.09206 7.09463 7.10634 Alpha virt. eigenvalues -- 7.10907 7.11115 7.11542 7.11740 7.12160 Alpha virt. eigenvalues -- 7.12531 7.12700 7.13857 7.13882 7.14220 Alpha virt. eigenvalues -- 7.15052 7.15277 7.15571 7.16112 7.17856 Alpha virt. eigenvalues -- 7.18563 7.19251 7.20855 7.21693 7.23524 Alpha virt. eigenvalues -- 7.26946 7.27689 7.28125 7.28218 7.28366 Alpha virt. eigenvalues -- 7.28942 7.29214 7.30631 7.31061 7.31963 Alpha virt. eigenvalues -- 7.32506 7.32884 7.33206 7.33546 7.33747 Alpha virt. eigenvalues -- 7.34003 7.34302 7.34560 7.34684 7.35101 Alpha virt. eigenvalues -- 7.35363 7.36031 7.39224 7.40015 7.40591 Alpha virt. eigenvalues -- 7.41056 7.41546 7.41820 7.42398 7.44016 Alpha virt. eigenvalues -- 7.44401 7.44826 7.45098 7.47244 7.47733 Alpha virt. eigenvalues -- 7.48702 7.49661 7.54274 7.54929 7.55339 Alpha virt. eigenvalues -- 7.55863 20.88493 21.07962 21.08705 21.12445 Alpha virt. eigenvalues -- 21.25953 21.27981 22.21918 22.22460 22.23869 Alpha virt. eigenvalues -- 22.24597 22.61880 22.64192 22.64299 22.64593 Alpha virt. eigenvalues -- 22.65446 22.66756 22.67006 22.67138 22.67246 Alpha virt. eigenvalues -- 22.84497 22.85524 22.85922 22.86296 22.88689 Alpha virt. eigenvalues -- 22.88792 22.89207 22.89825 22.96874 23.24768 Alpha virt. eigenvalues -- 23.25012 23.25779 23.26174 23.26846 23.27037 Alpha virt. eigenvalues -- 23.27943 23.28060 23.28938 23.29573 23.30833 Alpha virt. eigenvalues -- 23.67417 23.67712 23.70040 23.73589 44.06444 Alpha virt. eigenvalues -- 44.06975 44.09722 44.11951 44.14551 44.15689 Alpha virt. eigenvalues -- 44.16334 44.17348 44.18726 44.20247 44.20607 Alpha virt. eigenvalues -- 44.22205 44.23100 44.26052 44.28232 44.29229 Alpha virt. eigenvalues -- 44.30859 44.32501 44.36444 44.37038 44.38658 Alpha virt. eigenvalues -- 44.39524 44.41670 44.45639 44.47334 44.53388 Alpha virt. eigenvalues -- 44.54831 44.56087 44.60359 44.62556 44.66339 Alpha virt. eigenvalues -- 44.87782 72.09691 72.16830 72.17122 72.18623 Alpha virt. eigenvalues -- 72.23456 72.24281 Condensed to atoms (all electrons): Mulliken charges: 1 1 Zr 1.585848 2 Zr 1.620618 3 Zr 1.474434 4 Zr 1.680722 5 Zr 1.554016 6 Zr 1.673045 7 O -0.692484 8 O -0.660191 9 O -0.594516 10 O -0.661183 11 O -0.739970 12 O -0.596382 13 O -0.733974 14 O -0.699456 15 O -0.595399 16 O -0.657083 17 O -0.596478 18 O -0.709520 19 O -0.593620 20 O -0.630267 21 O -0.646057 22 O -0.700630 23 O -0.585785 24 O -0.727188 25 O -0.837533 26 O -0.596985 27 O -0.594163 28 O -0.591895 29 O -0.663646 30 O -0.595180 31 O -0.597131 32 O -0.592143 33 O -0.735851 34 O -0.649243 35 O -0.596184 36 O -0.593819 37 C -0.152434 38 C -0.077959 39 C -0.041984 40 C 0.957814 41 C -0.041732 42 C 0.677889 43 C -0.147044 44 C -0.044838 45 C -0.045258 46 C -0.141750 47 C -0.045063 48 C -0.040874 49 C 0.934245 50 C -0.041914 51 C -0.176345 52 C 0.674411 53 C -0.052771 54 C 0.939200 55 C -0.200611 56 C -0.041137 57 C -0.042830 58 C -0.139639 59 C -0.037729 60 C 0.675536 61 C 0.674801 62 C 0.667848 63 C -0.129697 64 C 0.985732 65 C -0.152648 66 C 0.673477 67 C -0.102782 68 C -0.044865 69 C -0.047055 70 C 0.674805 71 C -0.041048 72 H 0.125447 73 H 0.064056 74 H 0.368586 75 H 0.063948 76 H 0.115864 77 H 0.065869 78 H 0.065938 79 H 0.116372 80 H 0.127312 81 H 0.364988 82 H 0.144996 83 H 0.064373 84 H 0.120634 85 H 0.065007 86 H 0.360959 87 H 0.119795 88 H 0.124338 89 H 0.062918 90 H 0.063545 91 H 0.068485 92 H 0.066752 93 H 0.066136 94 H 0.066866 95 H 0.047112 96 H 0.044924 97 H 0.046282 98 H 0.045499 99 H 0.047149 100 H 0.047769 101 H 0.049962 102 C 0.472401 103 O -0.682378 104 C -0.446997 105 H 0.293287 106 H 0.187044 107 H 0.102471 108 H 0.077881 109 O -0.592964 110 H 0.392532 111 H 0.364360 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Zr 1.585848 2 Zr 1.620618 3 Zr 1.474434 4 Zr 1.680722 5 Zr 1.554016 6 Zr 1.673045 7 O -0.323898 8 O -0.660191 9 O -0.594516 10 O -0.661183 11 O -0.739970 12 O -0.596382 13 O -0.733974 14 O -0.334468 15 O -0.595399 16 O -0.657083 17 O -0.596478 18 O -0.709520 19 O -0.593620 20 O -0.630267 21 O -0.646057 22 O -0.339671 23 O -0.585785 24 O -0.727188 25 O -0.837533 26 O -0.596985 27 O -0.594163 28 O -0.591895 29 O -0.663646 30 O -0.595180 31 O -0.597131 32 O -0.592143 33 O -0.735851 34 O -0.649243 35 O -0.596184 36 O -0.593819 37 C -0.036570 38 C -0.077959 39 C 0.022072 40 C 0.957814 41 C 0.022216 42 C 0.725658 43 C -0.021597 44 C 0.021914 45 C 0.020612 46 C -0.025378 47 C -0.045063 48 C 0.025064 49 C 0.934245 50 C 0.026571 51 C -0.049033 52 C 0.721560 53 C -0.052771 54 C 0.939200 55 C -0.055615 56 C 0.025729 57 C 0.021543 58 C -0.019005 59 C 0.027278 60 C 0.725497 61 C 0.719724 62 C 0.713348 63 C -0.009902 64 C 0.985732 65 C -0.028311 66 C 0.719759 67 C -0.102782 68 C 0.018053 69 C 0.016490 70 C 0.721917 71 C 0.025089 102 C 0.550282 103 O -0.682378 104 C 0.135805 109 O 0.163928 Electronic spatial extent (au): = 54001.4909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7979 Y= 0.0934 Z= -5.2492 Tot= 5.3103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -463.6396 YY= -491.7883 ZZ= -494.6520 XY= -3.3459 XZ= -2.4227 YZ= 1.3018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.7204 YY= -8.4284 ZZ= -11.2920 XY= -3.3459 XZ= -2.4227 YZ= 1.3018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.7023 YYY= 14.3819 ZZZ= 265.6148 XYY= 11.4661 XXY= 0.1973 XXZ= -46.6247 XZZ= 15.1743 YZZ= -37.5445 YYZ= -62.1278 XYZ= 20.5249 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30245.2493 YYYY= -20916.1974 ZZZZ= -18854.0799 XXXY= 22.8750 XXXZ= -41.7335 YYYX= -38.8559 YYYZ= -112.6108 ZZZX= -94.9640 ZZZY= 106.7662 XXYY= -8194.5553 XXZZ= -8025.7085 YYZZ= -6331.6132 XXYZ= 20.0590 YYXZ= 24.1100 ZZXY= -56.5520 N-N= 1.699295297691D+04 E-N=-4.358001571360D+04 KE= 3.917744014908D+03 Leave Link 601 at Tue Oct 15 12:12:29 2024, MaxMem= 1879048192 cpu: 6.3 elap: 1.7 (Enter /opt/cesga/2020/software/Core/g16/c1/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-C205-16\SP\RM06L\Gen\C37H36O32Zr6\USCCQMOM\15-Oct-2024\0\\#p gen integral=grid=ultrafine m06l pseudo=read scf=(intrep,xqc,maxconven tionalcycles=150)\\Title Card Required\\0,1\Zr,0,2.579894,-0.051997,0. 79778\Zr,0,-2.431648,-0.105109,0.833638\Zr,0,-0.025955,1.769144,-0.806 811\Zr,0,0.081881,1.596989,2.748479\Zr,0,0.0087,-1.726249,-0.984904\Zr ,0,0.111295,-1.961498,2.550249\O,0,1.46118,1.923325,0.938872\O,0,3.575 94,1.389527,-0.581114\O,0,2.078257,2.259181,3.52839\O,0,1.930576,2.479 576,-1.658951\O,0,1.118577,0.013691,-0.683846\O,0,3.657914,1.227663,2. 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"THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 22 hours 12 minutes 54.1 seconds. Elapsed time: 0 days 1 hours 26 minutes 39.3 seconds. File lengths (MBytes): RWF= 3453 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Oct 15 12:12:30 2024.