/mnt/lustre/scratch/nvme/SLURM/88636/usccqtle.Wv4IJdDxjL OMP_STACKSIZE=0m GAUSS_PDEF=32 GAUSS_MDEF=30720MB 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/88636/usccqtle.Wv4IJdDxjL/Gau-2211914.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/88636/usccqtle.Wv4IJdDxjL/" Default is to use a total of 32 processors: 32 via shared-memory 1 via Linda Entering Link 1 = /opt/cesga/2020/software/Core/g16/c1/l1.exe PID= 2211940. 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 12-Apr-2022 ****************************************** Default route: SCF=Direct ---------------------------------------------------------------------- #p pbepbe/gen empiricaldispersion=gd3 integral=grid=ultrafine pseudo=r ead scf=(intrep,xqc,maxconventionalcycles=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=1009,75=-5,124=31/1,2,3; 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 Apr 12 18:19:19 2022, MaxMem= 0 cpu: 0.4 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Zr 0 0.0752 1.34333 -1.13928 Zr 0 -0.17887 -3.35871 0.30205 Zr 0 -0.1451 -1.71302 -2.86064 Zr 0 -2.60241 -0.81986 -0.40814 Zr 0 2.37905 -0.95551 -0.40933 Zr 0 0.02044 -0.19636 1.88468 O 0 -1.46191 0.0358 -2.18452 O 0 0.11052 1.87048 -3.38588 O 0 -3.51958 1.15777 -0.93626 O 0 -0.04396 -0.13892 -4.45411 O 0 0.99603 -0.30944 -1.84853 O 0 -1.80711 2.60972 -1.30083 O 0 -1.14904 0.46197 0.28806 O 0 1.29627 0.72846 0.44402 O 0 1.98217 2.45772 -1.50759 O 0 3.51826 0.84321 -1.09482 O 0 1.82588 -2.03693 -3.87712 O 0 -3.59381 -0.15645 1.46638 O 0 -0.30419 -3.90147 -3.28388 O 0 -0.32432 -4.95727 -1.26801 O 0 -1.50748 -1.81096 1.32046 O 0 -2.15971 -1.99662 -3.81231 O 0 -1.18216 -2.1876 -1.11353 O 0 1.22494 -2.75071 -1.37371 O 0 -3.74998 -2.68454 0.1136 O 0 -3.72625 -1.4037 -2.26843 O 0 -2.20449 -4.29742 0.55769 O 0 3.41011 -2.8907 0.20835 O 0 3.44093 -1.5516 -2.33852 O 0 -1.92495 0.29647 2.94102 O 0 0.01421 -1.77157 3.54447 O 0 -0.12885 -3.7904 2.49582 O 0 0.95379 -1.73087 0.89529 O 0 1.76803 -4.411 0.65136 O 0 3.51742 -0.49614 1.43768 O 0 1.94993 0.03928 2.98125 C 0 -4.05872 3.40523 -1.43891 C 0 -3.6696 4.64143 -1.99471 C 0 -5.41922 3.17752 -1.14162 C -1 -5.98423 5.40028 -1.95652 C 0 0.10532 1.12274 -4.40845 C 0 -3.05009 2.31524 -1.19794 C 0 -4.62906 5.63137 -2.25546 C 0 -6.37423 4.17218 -1.39374 C 0 6.68346 3.48441 -1.80206 C 0 4.02115 4.26341 -2.25734 C 0 4.29789 2.98994 -1.71811 C 0 5.07145 5.13911 -2.56975 C 0 3.18626 2.02569 -1.41247 C -1 6.4043 4.751 -2.3443 C 0 5.63644 2.60536 -1.4943 C 0 -0.3801 -4.92188 -2.53334 C 0 3.0258 -1.85514 -3.49503 C 0 -5.55123 0.58839 3.30343 C 0 -4.17896 0.6281 3.62683 C 0 -3.15342 0.23823 2.6022 C 0 -3.34786 -1.84218 -3.39697 C 0 -3.38629 -3.86349 0.40827 C 0 -3.77728 1.00619 4.92452 C 0 2.9743 -4.01066 0.60583 C 0 4.93011 0.62841 5.89692 C 0 4.24261 0.09839 3.61918 C 0 5.59516 -0.0769 3.25956 C 0 6.60682 0.09944 4.21405 C 0 0.00263 -3.03662 3.51178 C 0 3.91583 0.45357 4.94431 C 0 3.15775 -0.1291 2.60389 C -1 6.27759 0.44905 5.53574 C -1 -6.10694 1.28828 5.56451 C 0 -6.51072 0.91877 4.26976 C 0 -4.73969 1.33418 5.88928 H 0 -5.70697 2.20589 -0.71419 H 0 -7.43285 3.98674 -1.15562 H 0 -2.60858 4.8001 -2.23649 H 0 -1.99627 0.47577 -2.86882 H 0 -4.3199 6.58918 -2.70175 H 0 7.72595 3.17851 -1.62498 H 0 4.85195 6.12772 -3.0018 H 0 2.9731 4.53988 -2.44745 H 0 5.83101 1.60434 -1.08228 H 0 -5.84303 0.28731 2.28666 H 0 1.7992 -3.45073 -1.73104 H 0 -2.06025 -2.1283 2.0562 H 0 -2.70224 1.02604 5.15685 H 0 5.82935 -0.36208 2.22333 H 0 2.85484 0.57519 5.2088 H 0 4.66924 0.89934 6.9317 H 0 7.66044 -0.04278 3.92823 H 0 -7.58113 0.88389 4.01517 H 0 -4.42411 1.62316 6.90359 H 0 7.22753 5.43812 -2.59413 H 0 -6.73559 6.17795 -2.16312 H 0 7.07233 0.58118 6.28627 H 0 -6.86175 1.54253 6.32489 H 0 0.23532 1.63204 -5.39905 H 0 0.10772 -3.56189 4.49662 H 0 3.74468 -4.74928 0.94903 H 0 -4.20845 -4.60908 0.56343 H 0 3.81154 -1.99561 -4.28246 H 0 -4.16107 -2.11827 -4.11686 H 0 -0.50285 -5.90728 -3.05193 O 0 0.2812 3.36641 0.67939 O 0 0.08779 2.09444 2.54089 C 0 0.90014 4.66711 0.30532 C 0 0.12302 5.28923 -0.83108 C 0 0.92868 5.43623 1.63125 C 0 1.10193 4.31893 2.66072 C 0 0.4344 3.13455 2.00219 H 0 1.92505 4.40167 -0.02864 H 0 0.58836 6.26215 -1.08766 H 0 0.14881 4.64853 -1.7335 H 0 -0.93322 5.46091 -0.54631 H 0 1.73731 6.19099 1.64557 H 0 -0.03746 5.96117 1.78396 H 0 2.16749 4.03185 2.80571 H 0 0.67249 4.50266 3.6628 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 2 ITRead= 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 2 2 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 0 0 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 -2 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -2 -2 -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 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 116 NQM= 112 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 16 16 12 12 12 12 12 1 1 AtmWgt= 1.0078250 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 8.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 Atom 111 112 113 114 115 116 IAtWgt= 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 AtZEff= -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 NMagM= 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 Leave Link 101 at Tue Apr 12 18:19:19 2022, MaxMem= 4026531840 cpu: 0.6 elap: 0.1 (Enter /opt/cesga/2020/software/Core/g16/c1/l202.exe) Stoichiometry C40H38O32Zr6 Framework group C1[X(C40H38O32Zr6)] Deg. of freedom 342 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 0.075196 1.343325 -1.139280 2 40 0 -0.178865 -3.358708 0.302045 3 40 0 -0.145099 -1.713015 -2.860644 4 40 0 -2.602412 -0.819856 -0.408142 5 40 0 2.379047 -0.955509 -0.409327 6 40 0 0.020440 -0.196364 1.884675 7 8 0 -1.461908 0.035799 -2.184517 8 8 0 0.110517 1.870478 -3.385880 9 8 0 -3.519583 1.157768 -0.936258 10 8 0 -0.043957 -0.138922 -4.454108 11 8 0 0.996028 -0.309435 -1.848531 12 8 0 -1.807108 2.609723 -1.300834 13 8 0 -1.149040 0.461969 0.288064 14 8 0 1.296270 0.728462 0.444016 15 8 0 1.982171 2.457724 -1.507585 16 8 0 3.518264 0.843206 -1.094822 17 8 0 1.825884 -2.036930 -3.877117 18 8 0 -3.593806 -0.156452 1.466383 19 8 0 -0.304190 -3.901472 -3.283884 20 8 0 -0.324317 -4.957266 -1.268007 21 8 0 -1.507479 -1.810959 1.320460 22 8 0 -2.159710 -1.996623 -3.812313 23 8 0 -1.182157 -2.187598 -1.113525 24 8 0 1.224941 -2.750709 -1.373711 25 8 0 -3.749982 -2.684538 0.113599 26 8 0 -3.726247 -1.403702 -2.268425 27 8 0 -2.204490 -4.297417 0.557692 28 8 0 3.410107 -2.890702 0.208352 29 8 0 3.440927 -1.551599 -2.338520 30 8 0 -1.924954 0.296469 2.941016 31 8 0 0.014213 -1.771572 3.544466 32 8 0 -0.128846 -3.790395 2.495817 33 8 0 0.953791 -1.730866 0.895286 34 8 0 1.768026 -4.410998 0.651364 35 8 0 3.517416 -0.496138 1.437675 36 8 0 1.949925 0.039276 2.981254 37 6 0 -4.058715 3.405233 -1.438907 38 6 0 -3.669599 4.641430 -1.994705 39 6 0 -5.419222 3.177517 -1.141621 40 6 0 -5.984234 5.400277 -1.956517 41 6 0 0.105322 1.122742 -4.408448 42 6 0 -3.050085 2.315241 -1.197935 43 6 0 -4.629064 5.631366 -2.255456 44 6 0 -6.374226 4.172179 -1.393735 45 6 0 6.683456 3.484413 -1.802064 46 6 0 4.021151 4.263409 -2.257339 47 6 0 4.297886 2.989943 -1.718114 48 6 0 5.071451 5.139112 -2.569749 49 6 0 3.186256 2.025685 -1.412466 50 6 0 6.404305 4.751000 -2.344296 51 6 0 5.636435 2.605358 -1.494304 52 6 0 -0.380095 -4.921876 -2.533344 53 6 0 3.025803 -1.855139 -3.495033 54 6 0 -5.551233 0.588389 3.303431 55 6 0 -4.178965 0.628102 3.626832 56 6 0 -3.153423 0.238234 2.602201 57 6 0 -3.347862 -1.842177 -3.396973 58 6 0 -3.386290 -3.863491 0.408274 59 6 0 -3.777275 1.006185 4.924516 60 6 0 2.974295 -4.010659 0.605828 61 6 0 4.930110 0.628412 5.896920 62 6 0 4.242606 0.098391 3.619175 63 6 0 5.595162 -0.076899 3.259558 64 6 0 6.606824 0.099442 4.214052 65 6 0 0.002632 -3.036625 3.511780 66 6 0 3.915826 0.453573 4.944314 67 6 0 3.157750 -0.129101 2.603885 68 6 0 6.277587 0.449047 5.535737 69 6 0 -6.106945 1.288284 5.564513 70 6 0 -6.510719 0.918767 4.269759 71 6 0 -4.739692 1.334181 5.889278 72 1 0 -5.706966 2.205888 -0.714194 73 1 0 -7.432853 3.986743 -1.155616 74 1 0 -2.608577 4.800104 -2.236492 75 1 0 -1.996274 0.475767 -2.868824 76 1 0 -4.319897 6.589180 -2.701746 77 1 0 7.725950 3.178508 -1.624978 78 1 0 4.851948 6.127720 -3.001799 79 1 0 2.973101 4.539877 -2.447449 80 1 0 5.831014 1.604336 -1.082279 81 1 0 -5.843032 0.287305 2.286663 82 1 0 1.799203 -3.450729 -1.731036 83 1 0 -2.060247 -2.128296 2.056202 84 1 0 -2.702239 1.026036 5.156847 85 1 0 5.829349 -0.362075 2.223326 86 1 0 2.854839 0.575189 5.208805 87 1 0 4.669238 0.899336 6.931695 88 1 0 7.660440 -0.042778 3.928229 89 1 0 -7.581130 0.883892 4.015167 90 1 0 -4.424109 1.623162 6.903590 91 1 0 7.227530 5.438120 -2.594131 92 1 0 -6.735586 6.177953 -2.163123 93 1 0 7.072332 0.581176 6.286266 94 1 0 -6.861751 1.542528 6.324893 95 1 0 0.235324 1.632043 -5.399048 96 1 0 0.107715 -3.561888 4.496618 97 1 0 3.744677 -4.749283 0.949028 98 1 0 -4.208447 -4.609075 0.563426 99 1 0 3.811539 -1.995608 -4.282456 100 1 0 -4.161072 -2.118267 -4.116862 101 1 0 -0.502846 -5.907282 -3.051931 102 8 0 0.281198 3.366413 0.679392 103 8 0 0.087787 2.094445 2.540890 104 6 0 0.900136 4.667108 0.305322 105 6 0 0.123020 5.289234 -0.831082 106 6 0 0.928682 5.436229 1.631247 107 6 0 1.101925 4.318935 2.660720 108 6 0 0.434401 3.134553 2.002191 109 1 0 1.925049 4.401665 -0.028641 110 1 0 0.588361 6.262146 -1.087664 111 1 0 0.148812 4.648535 -1.733501 112 1 0 -0.933220 5.460911 -0.546310 113 1 0 1.737309 6.190988 1.645568 114 1 0 -0.037461 5.961174 1.783960 115 1 0 2.167486 4.031854 2.805712 116 1 0 0.672486 4.502657 3.662800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0267792 0.0227785 0.0217662 Leave Link 202 at Tue Apr 12 18:19:19 2022, MaxMem= 4026531840 cpu: 0.3 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: 102 103 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 71 104 105 106 Centers: 107 108 72 73 74 75 76 77 78 79 Centers: 80 81 82 83 84 85 86 87 88 89 Centers: 90 91 92 93 94 95 96 97 98 99 Centers: 100 101 109 110 111 112 113 114 115 116 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 8 No pseudopotential on this center. 103 8 No pseudopotential on this center. 104 6 No pseudopotential on this center. 105 6 No pseudopotential on this center. 106 6 No pseudopotential on this center. 107 6 No pseudopotential on this center. 108 6 No pseudopotential on this center. 109 1 No pseudopotential on this center. 110 1 No pseudopotential on this center. 111 1 No pseudopotential on this center. 112 1 No pseudopotential on this center. 113 1 No pseudopotential on this center. 114 1 No pseudopotential on this center. 115 1 No pseudopotential on this center. 116 1 No pseudopotential on this center. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 3096 symmetry adapted cartesian basis functions of A symmetry. There are 2700 symmetry adapted basis functions of A symmetry. 2700 basis functions, 4384 primitive gaussians, 3096 cartesian basis functions 303 alpha electrons 303 beta electrons nuclear repulsion energy 17917.1551105536 Hartrees. IExCor= 1009 DFT=T Ex=PBE Corr=PBE 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=131 NAtoms= 116 NActive= 116 NUniq= 116 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. R6Disp: Grimme-D3 Dispersion energy= -0.1329288211 Hartrees. Nuclear repulsion after empirical dispersion term = 17917.0221817325 Hartrees. Leave Link 301 at Tue Apr 12 18:19:19 2022, MaxMem= 4026531840 cpu: 0.3 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= 528906 NPrTT= 1601124 LenC2= 346756 LenP2D= 656327. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 19 by ecpmxn. NBasis= 2700 RedAO= T EigKep= 7.97D-06 NBF= 2700 NBsUse= 2700 1.00D-06 EigRej= -1.00D+00 NBFU= 2700 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. Defaulting to unpruned grid for atomic number 40. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 2603 2579 2580 2597 2603 MxSgAt= 116 MxSgA2= 116. Leave Link 302 at Tue Apr 12 18:19:36 2022, MaxMem= 4026531840 cpu: 115.5 elap: 17.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 12 18:19:37 2022, MaxMem= 4026531840 cpu: 1.4 elap: 0.8 (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= -4237.79708832146 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Tue Apr 12 18:19:58 2022, MaxMem= 4026531840 cpu: 469.5 elap: 20.9 (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= 4026531840 LenX= 4007232210 LenY= 3997643898 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. 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= -4232.59511246954 DIIS: error= 2.09D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4232.59511246954 IErMin= 1 ErrMin= 2.09D-02 ErrMax= 2.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D+00 BMatP= 4.54D+00 IDIUse=3 WtCom= 7.91D-01 WtEn= 2.09D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.132 Goal= None Shift= 0.000 GapD= 0.132 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.03D-01 MaxDP=1.23D+02 OVMax= 9.65D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 2.58D-02 CP: 1.34D+00 E= -4231.73731494031 Delta-E= 0.857797529232 Rises=F Damp=T DIIS: error= 7.78D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4232.59511246954 IErMin= 2 ErrMin= 7.78D-03 ErrMax= 7.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-01 BMatP= 4.54D+00 IDIUse=3 WtCom= 9.22D-01 WtEn= 7.78D-02 Coeff-Com: 0.117D+00 0.883D+00 Coeff-En: 0.596D+00 0.404D+00 Coeff: 0.154D+00 0.846D+00 Gap= -0.123 Goal= None Shift= 0.000 RMSDP=2.55D-02 MaxDP=2.94D+01 DE= 8.58D-01 OVMax= 7.99D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 3.25D-03 CP: 1.06D+00 2.21D-02 E= -4121.10645925377 Delta-E= 110.630855686533 Rises=F Damp=F DIIS: error= 8.46D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -4232.59511246954 IErMin= 2 ErrMin= 7.78D-03 ErrMax= 8.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D+01 BMatP= 7.44D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.595D+00 0.405D+00 0.438D-03 Coeff: 0.595D+00 0.405D+00 0.438D-03 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=3.25D-03 MaxDP=8.90D-01 DE= 1.11D+02 OVMax= 9.87D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.53D-03 CP: 9.81D-01 1.16D-02 1.25D-01 E= -4228.15609055218 Delta-E= -107.049631298407 Rises=F Damp=F DIIS: error= 4.06D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -4232.59511246954 IErMin= 2 ErrMin= 7.78D-03 ErrMax= 4.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D+01 BMatP= 7.44D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.640D+00 0.205D-01 0.000D+00 0.340D+00 Coeff: 0.640D+00 0.205D-01 0.000D+00 0.340D+00 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=2.10D-03 MaxDP=3.97D-01 DE=-1.07D+02 OVMax= 9.96D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.94D-03 CP: 9.04D-01 1.94D-02 -3.61D-02 6.73D-01 E= -4207.36732376460 Delta-E= 20.788766787577 Rises=F Damp=F DIIS: error= 3.43D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 1 EnMin= -4232.59511246954 IErMin= 2 ErrMin= 7.78D-03 ErrMax= 3.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D+01 BMatP= 7.44D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.622D+00 0.713D-02 0.000D+00 0.311D+00 0.597D-01 Coeff: 0.622D+00 0.713D-02 0.000D+00 0.311D+00 0.597D-01 Gap= -0.139 Goal= None Shift= 0.000 RMSDP=1.68D-03 MaxDP=7.32D-01 DE= 2.08D+01 OVMax= 7.85D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 6.23D-04 CP: 9.41D-01 3.40D-03 -2.36D-02 5.84D-01 2.33D-01 E= -4235.54383078222 Delta-E= -28.176507017615 Rises=F Damp=F DIIS: error= 8.87D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4235.54383078222 IErMin= 2 ErrMin= 7.78D-03 ErrMax= 8.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-01 BMatP= 7.44D-01 IDIUse=3 WtCom= 9.60D-02 WtEn= 9.04D-01 Coeff-Com: 0.322D+00 0.101D+00 0.354D-02 0.143D+00-0.453D-02 0.435D+00 Coeff-En: 0.158D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.842D+00 Coeff: 0.174D+00 0.969D-02 0.340D-03 0.138D-01-0.435D-03 0.803D+00 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.17D-03 MaxDP=2.60D-01 DE=-2.82D+01 OVMax= 2.49D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 5.42D-04 CP: 1.00D+00 3.06D-03 7.45D-02 3.81D-01 -5.13D-02 CP: -1.54D-01 E= -4233.65162889474 Delta-E= 1.892201887484 Rises=F Damp=F DIIS: error= 2.18D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -4235.54383078222 IErMin= 2 ErrMin= 7.78D-03 ErrMax= 2.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D+00 BMatP= 7.44D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.238D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.725D+00 Coeff-En: 0.251D+00 Coeff: 0.238D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.725D+00 Coeff: 0.251D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=6.70D-04 MaxDP=1.86D-01 DE= 1.89D+00 OVMax= 3.20D-01 Cycle 8 Pass 1 IDiag 1: RMSU= 2.12D-04 CP: 9.76D-01 2.27D-05 -1.80D-03 2.97D-01 6.50D-02 CP: 4.11D-01 3.19D-01 E= -4235.69260311396 Delta-E= -2.040974219228 Rises=F Damp=F DIIS: error= 8.12D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4235.69260311396 IErMin= 2 ErrMin= 7.78D-03 ErrMax= 8.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-01 BMatP= 7.44D-01 IDIUse=3 WtCom= 9.19D-01 WtEn= 8.12D-02 EnCoef did 3 forward-backward iterations Coeff-Com: -0.530D-01 0.123D+00 0.722D-03 0.291D-02-0.120D-01 0.400D+00 Coeff-Com: 0.134D+00 0.405D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.459D+00 Coeff-En: 0.485D-01 0.492D+00 Coeff: -0.487D-01 0.113D+00 0.664D-03 0.268D-02-0.110D-01 0.405D+00 Coeff: 0.127D+00 0.412D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=2.67D-04 MaxDP=4.25D-02 DE=-2.04D+00 OVMax= 1.00D-01 Cycle 9 Pass 1 IDiag 1: RMSU= 1.28D-04 CP: 9.71D-01 1.04D-03 2.52D-03 4.20D-01 8.09D-02 CP: 4.80D-01 3.64D-01 4.21D-01 E= -4236.17925882310 Delta-E= -0.486655709137 Rises=F Damp=F DIIS: error= 1.86D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4236.17925882310 IErMin= 9 ErrMin= 1.86D-03 ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-02 BMatP= 7.06D-01 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 Coeff-Com: -0.739D-01 0.996D-01 0.205D-03 0.131D-01-0.650D-02 0.152D+00 Coeff-Com: 0.139D-02 0.319D+00 0.495D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.305D-01 Coeff-En: 0.000D+00 0.000D+00 0.970D+00 Coeff: -0.725D-01 0.978D-01 0.201D-03 0.129D-01-0.638D-02 0.150D+00 Coeff: 0.136D-02 0.313D+00 0.504D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=8.95D-05 MaxDP=1.41D-02 DE=-4.87D-01 OVMax= 3.65D-02 Cycle 10 Pass 1 IDiag 1: RMSU= 5.22D-05 CP: 9.69D-01 8.80D-04 -8.02D-04 4.22D-01 8.86D-02 CP: 5.18D-01 3.11D-01 5.77D-01 6.19D-01 E= -4236.20683851503 Delta-E= -0.027579691930 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4236.20683851503 IErMin=10 ErrMin= 1.08D-03 ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-02 BMatP= 5.18D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 Coeff-Com: -0.525D-01 0.735D-01-0.846D-04 0.725D-02-0.244D-02 0.872D-01 Coeff-Com: -0.102D-01 0.174D+00 0.353D+00 0.370D+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 0.102D+00 0.898D+00 Coeff: -0.520D-01 0.727D-01-0.837D-04 0.717D-02-0.242D-02 0.863D-01 Coeff: -0.101D-01 0.172D+00 0.350D+00 0.376D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=3.57D-05 MaxDP=9.33D-03 DE=-2.76D-02 OVMax= 9.82D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 2.17D-05 CP: 9.69D-01 9.13D-04 -1.83D-03 4.26D-01 9.29D-02 CP: 5.33D-01 3.06D-01 5.75D-01 6.57D-01 5.44D-01 E= -4236.21544126328 Delta-E= -0.008602748250 Rises=F Damp=F DIIS: error= 9.35D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4236.21544126328 IErMin=11 ErrMin= 9.35D-04 ErrMax= 9.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-03 BMatP= 1.69D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.35D-03 Coeff-Com: -0.353D-01 0.571D-01-0.240D-03-0.477D-03-0.908D-03 0.544D-01 Coeff-Com: -0.185D-02 0.663D-01 0.153D+00 0.260D+00 0.448D+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: -0.350D-01 0.565D-01-0.238D-03-0.473D-03-0.900D-03 0.539D-01 Coeff: -0.183D-02 0.657D-01 0.151D+00 0.258D+00 0.453D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=2.38D-03 DE=-8.60D-03 OVMax= 5.99D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 9.68D-01 9.24D-04 -2.85D-03 4.29D-01 9.60D-02 CP: 5.45D-01 3.07D-01 5.75D-01 6.43D-01 6.01D-01 CP: 6.71D-01 E= -4236.21819512702 Delta-E= -0.002753863741 Rises=F Damp=F DIIS: error= 7.54D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4236.21819512702 IErMin=12 ErrMin= 7.54D-04 ErrMax= 7.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-03 BMatP= 7.51D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.54D-03 Coeff-Com: -0.181D-01 0.404D-01-0.305D-03-0.517D-02 0.127D-04 0.272D-01 Coeff-Com: 0.553D-02-0.129D-01-0.106D-01 0.498D-01 0.360D+00 0.564D+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: -0.180D-01 0.401D-01-0.303D-03-0.513D-02 0.126D-04 0.270D-01 Coeff: 0.549D-02-0.128D-01-0.105D-01 0.495D-01 0.358D+00 0.567D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=2.22D-03 DE=-2.75D-03 OVMax= 3.86D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 9.10D-06 CP: 9.67D-01 9.11D-04 -3.73D-03 4.32D-01 9.90D-02 CP: 5.56D-01 3.09D-01 5.62D-01 6.58D-01 6.32D-01 CP: 7.75D-01 6.41D-01 E= -4236.22016040914 Delta-E= -0.001965282117 Rises=F Damp=F DIIS: error= 5.09D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4236.22016040914 IErMin=13 ErrMin= 5.09D-04 ErrMax= 5.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-03 BMatP= 4.56D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.09D-03 Coeff-Com: -0.134D-02 0.163D-01-0.178D-03-0.605D-02 0.380D-03-0.201D-02 Coeff-Com: 0.890D-02-0.547D-01-0.118D+00-0.198D+00-0.134D+00 0.505D+00 Coeff-Com: 0.983D+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 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.133D-02 0.162D-01-0.177D-03-0.602D-02 0.378D-03-0.200D-02 Coeff: 0.885D-02-0.544D-01-0.118D+00-0.197D+00-0.133D+00 0.503D+00 Coeff: 0.984D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=3.15D-03 DE=-1.97D-03 OVMax= 4.26D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 9.74D-06 CP: 9.66D-01 9.52D-04 -5.10D-03 4.37D-01 1.04D-01 CP: 5.74D-01 3.10D-01 5.55D-01 6.42D-01 6.28D-01 CP: 9.21D-01 1.29D+00 1.00D+00 E= -4236.22167769555 Delta-E= -0.001517286408 Rises=F Damp=F DIIS: error= 2.86D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4236.22167769555 IErMin=14 ErrMin= 2.86D-04 ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-04 BMatP= 2.32D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 Coeff-Com: 0.422D-03 0.501D-02-0.519D-04-0.219D-02 0.795D-04-0.533D-02 Coeff-Com: 0.407D-02-0.228D-01-0.633D-01-0.183D+00-0.327D+00 0.743D-01 Coeff-Com: 0.948D+00 0.572D+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 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.421D-03 0.500D-02-0.518D-04-0.218D-02 0.793D-04-0.531D-02 Coeff: 0.406D-02-0.228D-01-0.631D-01-0.183D+00-0.326D+00 0.741D-01 Coeff: 0.945D+00 0.574D+00 Gap= 0.119 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=1.80D-03 DE=-1.52D-03 OVMax= 2.75D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 5.28D-06 CP: 9.66D-01 9.56D-04 -5.87D-03 4.39D-01 1.07D-01 CP: 5.83D-01 3.10D-01 5.51D-01 6.43D-01 6.19D-01 CP: 9.19D-01 1.37D+00 1.55D+00 7.53D-01 E= -4236.22214197107 Delta-E= -0.000464275527 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4236.22214197107 IErMin=15 ErrMin= 1.19D-04 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 6.65D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.109D-02 0.937D-03-0.739D-06-0.136D-03 0.443D-04-0.392D-02 Coeff-Com: 0.676D-03-0.785D-02-0.230D-01-0.104D+00-0.245D+00-0.812D-01 Coeff-Com: 0.560D+00 0.487D+00 0.415D+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 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.109D-02 0.936D-03-0.738D-06-0.135D-03 0.443D-04-0.392D-02 Coeff: 0.675D-03-0.784D-02-0.230D-01-0.104D+00-0.244D+00-0.811D-01 Coeff: 0.559D+00 0.487D+00 0.416D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=4.52D-06 MaxDP=6.79D-04 DE=-4.64D-04 OVMax= 1.37D-03 Cycle 16 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 9.66D-01 9.54D-04 -6.09D-03 4.40D-01 1.07D-01 CP: 5.85D-01 3.10D-01 5.49D-01 6.47D-01 6.18D-01 CP: 9.52D-01 1.45D+00 1.63D+00 8.87D-01 5.47D-01 E= -4236.22226457437 Delta-E= -0.000122603295 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4236.22226457437 IErMin=16 ErrMin= 3.76D-05 ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-06 BMatP= 1.60D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.903D-03 0.858D-04 0.711D-05 0.212D-04 0.903D-05-0.198D-02 Coeff-Com: 0.230D-03-0.437D-02-0.101D-01-0.519D-01-0.131D+00-0.664D-01 Coeff-Com: 0.280D+00 0.270D+00 0.280D+00 0.435D+00 Coeff: 0.903D-03 0.858D-04 0.711D-05 0.212D-04 0.903D-05-0.198D-02 Coeff: 0.230D-03-0.437D-02-0.101D-01-0.519D-01-0.131D+00-0.664D-01 Coeff: 0.280D+00 0.270D+00 0.280D+00 0.435D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=2.15D-04 DE=-1.23D-04 OVMax= 4.45D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 8.81D-07 CP: 9.66D-01 9.54D-04 -6.18D-03 4.40D-01 1.08D-01 CP: 5.86D-01 3.11D-01 5.47D-01 6.48D-01 6.22D-01 CP: 9.50D-01 1.47D+00 1.69D+00 8.86D-01 5.62D-01 CP: 6.04D-01 E= -4236.22227102859 Delta-E= -0.000006454222 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4236.22227102859 IErMin=17 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 9.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-03 0.484D-04 0.371D-05 0.327D-04 0.115D-05-0.413D-03 Coeff-Com: 0.997D-04-0.127D-02-0.246D-02-0.200D-01-0.556D-01-0.386D-01 Coeff-Com: 0.114D+00 0.119D+00 0.137D+00 0.346D+00 0.402D+00 Coeff: 0.273D-03 0.484D-04 0.371D-05 0.327D-04 0.115D-05-0.413D-03 Coeff: 0.997D-04-0.127D-02-0.246D-02-0.200D-01-0.556D-01-0.386D-01 Coeff: 0.114D+00 0.119D+00 0.137D+00 0.346D+00 0.402D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=6.05D-07 MaxDP=1.48D-04 DE=-6.45D-06 OVMax= 1.94D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 3.21D-07 CP: 9.66D-01 9.56D-04 -6.18D-03 4.40D-01 1.08D-01 CP: 5.86D-01 3.11D-01 5.47D-01 6.48D-01 6.22D-01 CP: 9.52D-01 1.47D+00 1.69D+00 8.89D-01 5.73D-01 CP: 6.47D-01 5.05D-01 E= -4236.22227258222 Delta-E= -0.000001553635 Rises=F Damp=F DIIS: error= 3.18D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4236.22227258222 IErMin=18 ErrMin= 3.18D-06 ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 2.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.687D-04 0.272D-04 0.112D-05 0.154D-04-0.107D-05-0.803D-04 Coeff-Com: 0.533D-04-0.396D-03-0.660D-03-0.813D-02-0.237D-01-0.197D-01 Coeff-Com: 0.481D-01 0.523D-01 0.626D-01 0.192D+00 0.279D+00 0.419D+00 Coeff: 0.687D-04 0.272D-04 0.112D-05 0.154D-04-0.107D-05-0.803D-04 Coeff: 0.533D-04-0.396D-03-0.660D-03-0.813D-02-0.237D-01-0.197D-01 Coeff: 0.481D-01 0.523D-01 0.626D-01 0.192D+00 0.279D+00 0.419D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=2.87D-05 DE=-1.55D-06 OVMax= 5.54D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 9.66D-01 9.56D-04 -6.18D-03 4.40D-01 1.08D-01 CP: 5.86D-01 3.11D-01 5.47D-01 6.47D-01 6.22D-01 CP: 9.51D-01 1.47D+00 1.69D+00 8.90D-01 5.67D-01 CP: 6.34D-01 5.69D-01 5.55D-01 E= -4236.22227270647 Delta-E= -0.000000124241 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4236.22227270647 IErMin=19 ErrMin= 2.05D-06 ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-08 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-04 0.255D-06 0.345D-06 0.750D-05 0.476D-06-0.154D-04 Coeff-Com: 0.202D-04-0.119D-03-0.138D-03-0.286D-02-0.857D-02-0.860D-02 Coeff-Com: 0.172D-01 0.195D-01 0.240D-01 0.880D-01 0.145D+00 0.333D+00 Coeff-Com: 0.393D+00 Coeff: 0.151D-04 0.255D-06 0.345D-06 0.750D-05 0.476D-06-0.154D-04 Coeff: 0.202D-04-0.119D-03-0.138D-03-0.286D-02-0.857D-02-0.860D-02 Coeff: 0.172D-01 0.195D-01 0.240D-01 0.880D-01 0.145D+00 0.333D+00 Coeff: 0.393D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=8.57D-08 MaxDP=1.35D-05 DE=-1.24D-07 OVMax= 2.53D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 5.13D-08 CP: 9.66D-01 9.56D-04 -6.18D-03 4.40D-01 1.08D-01 CP: 5.87D-01 3.11D-01 5.47D-01 6.48D-01 6.22D-01 CP: 9.51D-01 1.47D+00 1.69D+00 8.91D-01 5.67D-01 CP: 6.40D-01 5.60D-01 5.98D-01 5.60D-01 E= -4236.22227273759 Delta-E= -0.000000031127 Rises=F Damp=F DIIS: error= 6.78D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4236.22227273759 IErMin=20 ErrMin= 6.78D-07 ErrMax= 6.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-09 BMatP= 4.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-05 0.778D-06 0.707D-07 0.418D-05 0.392D-06 0.203D-05 Coeff-Com: 0.520D-05-0.248D-04 0.208D-04-0.900D-03-0.284D-02-0.346D-02 Coeff-Com: 0.566D-02 0.676D-02 0.849D-02 0.372D-01 0.653D-01 0.189D+00 Coeff-Com: 0.293D+00 0.402D+00 Coeff: -0.166D-05 0.778D-06 0.707D-07 0.418D-05 0.392D-06 0.203D-05 Coeff: 0.520D-05-0.248D-04 0.208D-04-0.900D-03-0.284D-02-0.346D-02 Coeff: 0.566D-02 0.676D-02 0.849D-02 0.372D-01 0.653D-01 0.189D+00 Coeff: 0.293D+00 0.402D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=3.43D-08 MaxDP=5.22D-06 DE=-3.11D-08 OVMax= 8.34D-06 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4236.22227274076 Delta-E= -0.000000003165 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4236.22227274076 IErMin=20 ErrMin= 2.21D-07 ErrMax= 2.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-10 BMatP= 5.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-05 0.609D-06 0.183D-05-0.879D-07 0.398D-05 0.735D-06 Coeff-Com: -0.495D-05 0.403D-04-0.228D-03-0.786D-03-0.119D-02 0.151D-02 Coeff-Com: 0.197D-02 0.257D-02 0.134D-01 0.242D-01 0.843D-01 0.145D+00 Coeff-Com: 0.278D+00 0.451D+00 Coeff: -0.210D-05 0.609D-06 0.183D-05-0.879D-07 0.398D-05 0.735D-06 Coeff: -0.495D-05 0.403D-04-0.228D-03-0.786D-03-0.119D-02 0.151D-02 Coeff: 0.197D-02 0.257D-02 0.134D-01 0.242D-01 0.843D-01 0.145D+00 Coeff: 0.278D+00 0.451D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.36D-06 DE=-3.17D-09 OVMax= 3.98D-06 Cycle 22 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 E= -4236.22227274046 Delta-E= 0.000000000295 Rises=F Damp=F DIIS: error= 9.34D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4236.22227274076 IErMin=20 ErrMin= 9.34D-08 ErrMax= 9.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 6.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-06-0.347D-06 0.758D-06 0.291D-05 0.109D-06-0.220D-05 Coeff-Com: 0.264D-04-0.597D-04-0.233D-03-0.450D-03 0.417D-03 0.628D-03 Coeff-Com: 0.864D-03 0.537D-02 0.995D-02 0.397D-01 0.717D-01 0.157D+00 Coeff-Com: 0.336D+00 0.379D+00 Coeff: -0.695D-06-0.347D-06 0.758D-06 0.291D-05 0.109D-06-0.220D-05 Coeff: 0.264D-04-0.597D-04-0.233D-03-0.450D-03 0.417D-03 0.628D-03 Coeff: 0.864D-03 0.537D-02 0.995D-02 0.397D-01 0.717D-01 0.157D+00 Coeff: 0.336D+00 0.379D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=5.07D-09 MaxDP=6.11D-07 DE= 2.95D-10 OVMax= 1.68D-06 SCF Done: E(RPBE-PBE) = -4236.22227274 A.U. after 22 cycles NFock= 22 Conv=0.51D-08 -V/T= 2.0518 KE= 4.027426285567D+03 PE=-4.569177647300D+04 EE= 1.951110573296D+04 Leave Link 502 at Tue Apr 12 19:12:37 2022, MaxMem= 4026531840 cpu: 95118.1 elap: 3158.3 (Enter /opt/cesga/2020/software/Core/g16/c1/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Apr 12 19:12:37 2022, MaxMem= 4026531840 cpu: 0.3 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -18.84272 -18.78696 -18.74959 -18.74917 -18.74913 Alpha occ. eigenvalues -- -18.74908 -18.74866 -18.74792 -18.74772 -18.74717 Alpha occ. eigenvalues -- -18.74683 -18.74660 -18.74518 -18.74469 -18.74463 Alpha occ. eigenvalues -- -18.74452 -18.74388 -18.74321 -18.74314 -18.74305 Alpha occ. eigenvalues -- -18.74300 -18.74280 -18.74256 -18.74074 -18.73909 Alpha occ. eigenvalues -- -18.73880 -18.73752 -18.71425 -18.71085 -18.71050 Alpha occ. eigenvalues -- -18.70881 -18.68923 -10.04950 -10.00949 -10.00553 Alpha occ. eigenvalues -- -10.00491 -10.00006 -10.00005 -9.99941 -9.99870 Alpha occ. eigenvalues -- -9.99704 -9.99487 -9.99484 -9.99423 -9.98085 Alpha occ. eigenvalues -- -9.93649 -9.92982 -9.90763 -9.90719 -9.90615 Alpha occ. eigenvalues -- -9.90460 -9.90445 -9.90322 -9.90261 -9.90260 Alpha occ. eigenvalues -- -9.90247 -9.90206 -9.90078 -9.90062 -9.90011 Alpha occ. eigenvalues -- -9.90011 -9.89985 -9.89955 -9.89828 -9.89694 Alpha occ. eigenvalues -- -9.89666 -9.89635 -9.89607 -9.89525 -9.89473 Alpha occ. eigenvalues -- -9.89436 -9.89364 -2.01082 -2.00962 -2.00905 Alpha occ. eigenvalues -- -2.00485 -2.00396 -2.00356 -1.19872 -1.19455 Alpha occ. eigenvalues -- -1.19332 -1.19288 -1.18818 -1.18771 -1.18727 Alpha occ. eigenvalues -- -1.18390 -1.18319 -1.18235 -1.18211 -1.18123 Alpha occ. eigenvalues -- -1.18031 -1.17926 -1.17907 -1.17629 -1.17417 Alpha occ. eigenvalues -- -1.17360 -1.05401 -0.98333 -0.98108 -0.98037 Alpha occ. eigenvalues -- -0.97952 -0.97941 -0.97831 -0.97753 -0.97589 Alpha occ. eigenvalues -- -0.97499 -0.97393 -0.97284 -0.97271 -0.90305 Alpha occ. eigenvalues -- -0.90251 -0.90035 -0.89926 -0.89891 -0.89799 Alpha occ. eigenvalues -- -0.89690 -0.89586 -0.89536 -0.89482 -0.89111 Alpha occ. eigenvalues -- -0.88666 -0.88289 -0.87940 -0.80833 -0.80433 Alpha occ. eigenvalues -- -0.80225 -0.80190 -0.78584 -0.78538 -0.78119 Alpha occ. eigenvalues -- -0.78006 -0.77857 -0.76978 -0.72843 -0.69300 Alpha occ. eigenvalues -- -0.69291 -0.68866 -0.68616 -0.68291 -0.68239 Alpha occ. eigenvalues -- -0.67814 -0.67574 -0.62868 -0.59284 -0.57833 Alpha occ. eigenvalues -- -0.57767 -0.57420 -0.57113 -0.55233 -0.55189 Alpha occ. eigenvalues -- -0.54744 -0.54511 -0.54169 -0.54023 -0.53562 Alpha occ. eigenvalues -- -0.53493 -0.53236 -0.53141 -0.53066 -0.52829 Alpha occ. eigenvalues -- -0.50774 -0.50753 -0.50441 -0.50364 -0.50042 Alpha occ. eigenvalues -- -0.48439 -0.47110 -0.47021 -0.46645 -0.46294 Alpha occ. eigenvalues -- -0.45533 -0.45400 -0.44910 -0.44771 -0.44647 Alpha occ. eigenvalues -- -0.44368 -0.44225 -0.44121 -0.43884 -0.43735 Alpha occ. eigenvalues -- -0.43669 -0.43589 -0.43315 -0.43229 -0.43061 Alpha occ. eigenvalues -- -0.42929 -0.42818 -0.42690 -0.42626 -0.42582 Alpha occ. eigenvalues -- -0.42287 -0.42233 -0.42123 -0.42005 -0.41881 Alpha occ. eigenvalues -- -0.41756 -0.41541 -0.41222 -0.40603 -0.40305 Alpha occ. eigenvalues -- -0.40069 -0.39901 -0.39877 -0.39804 -0.39749 Alpha occ. eigenvalues -- -0.39698 -0.39501 -0.39439 -0.39407 -0.39297 Alpha occ. eigenvalues -- -0.39145 -0.39102 -0.38612 -0.38416 -0.38187 Alpha occ. eigenvalues -- -0.38085 -0.38074 -0.38012 -0.37879 -0.37631 Alpha occ. eigenvalues -- -0.37630 -0.37434 -0.37379 -0.37198 -0.35984 Alpha occ. eigenvalues -- -0.35204 -0.34960 -0.34543 -0.34213 -0.34095 Alpha occ. eigenvalues -- -0.33955 -0.33846 -0.33712 -0.33646 -0.33358 Alpha occ. eigenvalues -- -0.33147 -0.32924 -0.32795 -0.32637 -0.32406 Alpha occ. eigenvalues -- -0.32255 -0.32031 -0.31846 -0.31696 -0.30797 Alpha occ. eigenvalues -- -0.30741 -0.30641 -0.30597 -0.30484 -0.30349 Alpha occ. eigenvalues -- -0.30263 -0.30036 -0.29891 -0.29562 -0.28671 Alpha occ. eigenvalues -- -0.28255 -0.27939 -0.27745 -0.27610 -0.27448 Alpha occ. eigenvalues -- -0.27328 -0.27178 -0.27101 -0.26961 -0.26540 Alpha occ. eigenvalues -- -0.26421 -0.26344 -0.26162 -0.26072 -0.25906 Alpha occ. eigenvalues -- -0.25855 -0.25821 -0.25715 -0.25661 -0.25553 Alpha occ. eigenvalues -- -0.25320 -0.25217 -0.25143 -0.25109 -0.25074 Alpha occ. eigenvalues -- -0.25058 -0.24827 -0.24780 -0.24646 -0.24443 Alpha occ. eigenvalues -- -0.24253 -0.24217 -0.24131 -0.24059 -0.24004 Alpha occ. eigenvalues -- -0.23925 -0.23893 -0.23780 -0.23649 -0.23575 Alpha occ. eigenvalues -- -0.23540 -0.23505 -0.23283 -0.23278 -0.22758 Alpha occ. eigenvalues -- -0.22084 -0.21929 -0.21050 Alpha virt. eigenvalues -- -0.09239 -0.08749 -0.08292 -0.08065 -0.07689 Alpha virt. eigenvalues -- -0.06497 -0.05695 -0.05467 -0.05413 -0.05301 Alpha virt. eigenvalues -- -0.04921 -0.04832 -0.04774 -0.04627 -0.04179 Alpha virt. eigenvalues -- -0.04057 -0.03953 -0.03557 -0.03223 -0.02701 Alpha virt. eigenvalues -- -0.02488 -0.02367 -0.01935 -0.01787 -0.01434 Alpha virt. eigenvalues -- -0.00861 -0.00579 -0.00416 -0.00156 0.00122 Alpha virt. eigenvalues -- 0.00265 0.00479 0.00564 0.00638 0.01029 Alpha virt. eigenvalues -- 0.01179 0.01351 0.01370 0.01485 0.01515 Alpha virt. eigenvalues -- 0.01623 0.01748 0.01965 0.02103 0.02144 Alpha virt. eigenvalues -- 0.02241 0.02427 0.02639 0.02755 0.02885 Alpha virt. eigenvalues -- 0.02948 0.03147 0.03208 0.03420 0.03565 Alpha virt. eigenvalues -- 0.03765 0.03880 0.03941 0.04012 0.04455 Alpha virt. eigenvalues -- 0.04696 0.04806 0.04946 0.05231 0.05272 Alpha virt. eigenvalues -- 0.05424 0.05481 0.05678 0.05886 0.06142 Alpha virt. eigenvalues -- 0.06339 0.06471 0.06634 0.06741 0.06933 Alpha virt. eigenvalues -- 0.07218 0.07293 0.07429 0.07720 0.07782 Alpha virt. eigenvalues -- 0.07872 0.08066 0.08224 0.08241 0.08262 Alpha virt. eigenvalues -- 0.08422 0.08494 0.08806 0.08927 0.09051 Alpha virt. eigenvalues -- 0.09089 0.09225 0.09506 0.09886 0.10013 Alpha virt. eigenvalues -- 0.10153 0.10260 0.10422 0.10880 0.10906 Alpha virt. eigenvalues -- 0.10949 0.11330 0.11468 0.11559 0.11781 Alpha virt. eigenvalues -- 0.11927 0.12137 0.12445 0.12814 0.12962 Alpha virt. eigenvalues -- 0.13536 0.13728 0.13944 0.14170 0.14363 Alpha virt. eigenvalues -- 0.14724 0.14878 0.14964 0.15325 0.15722 Alpha virt. eigenvalues -- 0.15839 0.16154 0.16264 0.16456 0.16808 Alpha virt. eigenvalues -- 0.16908 0.17196 0.17333 0.17535 0.17616 Alpha virt. eigenvalues -- 0.17850 0.18102 0.18195 0.18401 0.18549 Alpha virt. eigenvalues -- 0.18607 0.18840 0.18964 0.19125 0.19158 Alpha virt. eigenvalues -- 0.19291 0.19412 0.19531 0.19715 0.19757 Alpha virt. eigenvalues -- 0.19997 0.20044 0.20131 0.20241 0.20389 Alpha virt. eigenvalues -- 0.20655 0.20747 0.20878 0.21007 0.21081 Alpha virt. eigenvalues -- 0.21246 0.21376 0.21617 0.21710 0.21852 Alpha virt. eigenvalues -- 0.21985 0.22089 0.22192 0.22356 0.22486 Alpha virt. eigenvalues -- 0.22796 0.22908 0.22973 0.23235 0.23531 Alpha virt. eigenvalues -- 0.23703 0.23793 0.23859 0.24059 0.24226 Alpha virt. eigenvalues -- 0.24390 0.24525 0.24601 0.24688 0.24963 Alpha virt. eigenvalues -- 0.24977 0.25077 0.25369 0.25399 0.25666 Alpha virt. eigenvalues -- 0.25765 0.25809 0.26056 0.26170 0.26430 Alpha virt. eigenvalues -- 0.26482 0.26718 0.26929 0.27032 0.27150 Alpha virt. eigenvalues -- 0.27280 0.27550 0.27657 0.27770 0.28007 Alpha virt. eigenvalues -- 0.28131 0.28395 0.28498 0.28628 0.28711 Alpha virt. eigenvalues -- 0.28832 0.28986 0.29013 0.29476 0.29570 Alpha virt. eigenvalues -- 0.29755 0.29928 0.30015 0.30084 0.30321 Alpha virt. eigenvalues -- 0.30439 0.30713 0.30789 0.31049 0.31072 Alpha virt. eigenvalues -- 0.31231 0.31417 0.31501 0.31668 0.31791 Alpha virt. eigenvalues -- 0.31932 0.32033 0.32188 0.32344 0.32475 Alpha virt. eigenvalues -- 0.32793 0.32980 0.33194 0.33297 0.33420 Alpha virt. eigenvalues -- 0.33497 0.33715 0.33923 0.34023 0.34102 Alpha virt. eigenvalues -- 0.34248 0.34382 0.34442 0.34518 0.34594 Alpha virt. eigenvalues -- 0.34723 0.34899 0.35054 0.35183 0.35268 Alpha virt. eigenvalues -- 0.35315 0.35443 0.35613 0.35745 0.35895 Alpha virt. eigenvalues -- 0.35991 0.36168 0.36254 0.36474 0.36748 Alpha virt. eigenvalues -- 0.36799 0.36973 0.37076 0.37181 0.37339 Alpha virt. eigenvalues -- 0.37401 0.37444 0.37580 0.37620 0.37717 Alpha virt. eigenvalues -- 0.37802 0.37882 0.38012 0.38136 0.38236 Alpha virt. eigenvalues -- 0.38355 0.38460 0.38592 0.38679 0.38757 Alpha virt. eigenvalues -- 0.38779 0.39040 0.39133 0.39299 0.39443 Alpha virt. eigenvalues -- 0.39554 0.39866 0.40133 0.40238 0.40393 Alpha virt. eigenvalues -- 0.40526 0.40615 0.40715 0.40846 0.40873 Alpha virt. eigenvalues -- 0.41023 0.41113 0.41194 0.41292 0.41331 Alpha virt. eigenvalues -- 0.41549 0.41588 0.41765 0.41880 0.41947 Alpha virt. eigenvalues -- 0.42079 0.42236 0.42298 0.42399 0.42670 Alpha virt. eigenvalues -- 0.42748 0.42866 0.43084 0.43337 0.43466 Alpha virt. eigenvalues -- 0.43640 0.43759 0.43866 0.43961 0.44113 Alpha virt. eigenvalues -- 0.44280 0.44431 0.44553 0.44756 0.44875 Alpha virt. eigenvalues -- 0.45016 0.45051 0.45302 0.45548 0.45598 Alpha virt. eigenvalues -- 0.45717 0.45778 0.45912 0.46023 0.46117 Alpha virt. eigenvalues -- 0.46315 0.46420 0.46572 0.46716 0.46837 Alpha virt. eigenvalues -- 0.46978 0.47329 0.47612 0.47648 0.47849 Alpha virt. eigenvalues -- 0.47896 0.48245 0.48331 0.48493 0.48787 Alpha virt. eigenvalues -- 0.49109 0.49241 0.49406 0.49607 0.49881 Alpha virt. eigenvalues -- 0.50216 0.50390 0.50423 0.50535 0.50861 Alpha virt. eigenvalues -- 0.50940 0.51194 0.51286 0.51481 0.51627 Alpha virt. eigenvalues -- 0.51950 0.52111 0.52360 0.52682 0.52788 Alpha virt. eigenvalues -- 0.52960 0.53085 0.53134 0.53287 0.53643 Alpha virt. eigenvalues -- 0.53753 0.54319 0.54428 0.54492 0.54713 Alpha virt. eigenvalues -- 0.54896 0.55039 0.55162 0.55374 0.55662 Alpha virt. eigenvalues -- 0.55975 0.56202 0.56265 0.56561 0.56911 Alpha virt. eigenvalues -- 0.56982 0.57162 0.57260 0.57850 0.58026 Alpha virt. eigenvalues -- 0.58207 0.58544 0.58632 0.58738 0.58860 Alpha virt. eigenvalues -- 0.59069 0.59241 0.59343 0.59619 0.60035 Alpha virt. eigenvalues -- 0.60147 0.60408 0.60496 0.60582 0.60759 Alpha virt. eigenvalues -- 0.61148 0.61345 0.61498 0.61753 0.62080 Alpha virt. eigenvalues -- 0.62115 0.62232 0.62436 0.62521 0.62649 Alpha virt. eigenvalues -- 0.62710 0.62871 0.62999 0.63130 0.63317 Alpha virt. eigenvalues -- 0.63464 0.63752 0.63859 0.63948 0.64289 Alpha virt. eigenvalues -- 0.64376 0.64676 0.64906 0.65129 0.65601 Alpha virt. eigenvalues -- 0.65743 0.65894 0.66049 0.66338 0.66666 Alpha virt. eigenvalues -- 0.66925 0.66978 0.67211 0.67322 0.67517 Alpha virt. eigenvalues -- 0.67704 0.67886 0.68118 0.68410 0.68498 Alpha virt. eigenvalues -- 0.68559 0.68843 0.68943 0.69308 0.69385 Alpha virt. eigenvalues -- 0.69431 0.69771 0.69894 0.69980 0.70191 Alpha virt. eigenvalues -- 0.70308 0.70476 0.70571 0.70760 0.70926 Alpha virt. eigenvalues -- 0.71083 0.71355 0.71581 0.71728 0.72032 Alpha virt. eigenvalues -- 0.72100 0.72225 0.72493 0.72667 0.72740 Alpha virt. eigenvalues -- 0.72839 0.73334 0.73420 0.73493 0.73685 Alpha virt. eigenvalues -- 0.73875 0.73979 0.74310 0.74370 0.74657 Alpha virt. eigenvalues -- 0.74813 0.75028 0.75253 0.75464 0.75712 Alpha virt. eigenvalues -- 0.76087 0.76643 0.76652 0.76849 0.77156 Alpha virt. eigenvalues -- 0.77172 0.77317 0.77819 0.77933 0.78191 Alpha virt. eigenvalues -- 0.78432 0.78617 0.78808 0.78947 0.78998 Alpha virt. eigenvalues -- 0.79195 0.79534 0.79563 0.79753 0.79917 Alpha virt. eigenvalues -- 0.80334 0.80396 0.80523 0.80790 0.81178 Alpha virt. eigenvalues -- 0.81492 0.81693 0.81739 0.82045 0.82219 Alpha virt. eigenvalues -- 0.82388 0.82437 0.82658 0.82955 0.82996 Alpha virt. eigenvalues -- 0.83297 0.83468 0.83593 0.83881 0.83950 Alpha virt. eigenvalues -- 0.84376 0.84683 0.84846 0.84906 0.85096 Alpha virt. eigenvalues -- 0.85196 0.85453 0.85547 0.85577 0.85839 Alpha virt. eigenvalues -- 0.86071 0.86165 0.86299 0.86605 0.86764 Alpha virt. eigenvalues -- 0.86816 0.87095 0.87374 0.87408 0.87668 Alpha virt. eigenvalues -- 0.87808 0.88010 0.88169 0.88280 0.88499 Alpha virt. eigenvalues -- 0.88648 0.88881 0.88965 0.89131 0.89306 Alpha virt. eigenvalues -- 0.89602 0.89705 0.89856 0.90000 0.90207 Alpha virt. eigenvalues -- 0.90344 0.90398 0.90930 0.91035 0.91302 Alpha virt. eigenvalues -- 0.91440 0.91521 0.91662 0.91921 0.92087 Alpha virt. eigenvalues -- 0.92388 0.92747 0.92794 0.92972 0.93270 Alpha virt. eigenvalues -- 0.93489 0.93747 0.93869 0.94118 0.94344 Alpha virt. eigenvalues -- 0.94512 0.94755 0.95052 0.95209 0.95368 Alpha virt. eigenvalues -- 0.95582 0.95626 0.95674 0.95967 0.96128 Alpha virt. eigenvalues -- 0.96390 0.96555 0.96757 0.96925 0.97009 Alpha virt. eigenvalues -- 0.97230 0.97375 0.97533 0.97717 0.97988 Alpha virt. eigenvalues -- 0.98162 0.98600 0.98709 0.98904 0.98989 Alpha virt. eigenvalues -- 0.99195 0.99516 0.99607 0.99961 1.00285 Alpha virt. eigenvalues -- 1.00337 1.00510 1.00788 1.00852 1.01036 Alpha virt. eigenvalues -- 1.01193 1.01361 1.01527 1.01743 1.01908 Alpha virt. eigenvalues -- 1.02039 1.02291 1.02322 1.02587 1.02652 Alpha virt. eigenvalues -- 1.02807 1.03152 1.03406 1.03462 1.03607 Alpha virt. eigenvalues -- 1.03678 1.03973 1.04115 1.04324 1.04603 Alpha virt. eigenvalues -- 1.04816 1.04969 1.05264 1.05302 1.05476 Alpha virt. eigenvalues -- 1.05651 1.05841 1.06084 1.06124 1.06363 Alpha virt. eigenvalues -- 1.06489 1.06781 1.06862 1.07164 1.07436 Alpha virt. eigenvalues -- 1.07608 1.07717 1.07898 1.08191 1.08324 Alpha virt. eigenvalues -- 1.08451 1.08556 1.08746 1.09029 1.09305 Alpha virt. eigenvalues -- 1.09447 1.09703 1.09931 1.09988 1.10600 Alpha virt. eigenvalues -- 1.10679 1.10830 1.10898 1.11238 1.11519 Alpha virt. eigenvalues -- 1.11645 1.11900 1.11967 1.12508 1.12671 Alpha virt. eigenvalues -- 1.12767 1.12917 1.13054 1.13347 1.13370 Alpha virt. eigenvalues -- 1.13699 1.14053 1.14270 1.14487 1.14755 Alpha virt. eigenvalues -- 1.14850 1.15046 1.15316 1.15513 1.15588 Alpha virt. eigenvalues -- 1.15739 1.16150 1.16218 1.16378 1.16598 Alpha virt. eigenvalues -- 1.16732 1.16821 1.16876 1.17203 1.17303 Alpha virt. eigenvalues -- 1.17568 1.17866 1.17913 1.18191 1.18389 Alpha virt. eigenvalues -- 1.18617 1.18852 1.19143 1.19358 1.19582 Alpha virt. eigenvalues -- 1.19777 1.19885 1.20030 1.20391 1.20572 Alpha virt. eigenvalues -- 1.20830 1.21188 1.21195 1.21270 1.21473 Alpha virt. eigenvalues -- 1.21716 1.21837 1.22214 1.22400 1.22563 Alpha virt. eigenvalues -- 1.22797 1.23091 1.23103 1.23230 1.23328 Alpha virt. eigenvalues -- 1.23608 1.24010 1.24293 1.24601 1.24837 Alpha virt. eigenvalues -- 1.24972 1.25003 1.25312 1.25485 1.25783 Alpha virt. eigenvalues -- 1.26099 1.26169 1.26381 1.26608 1.27080 Alpha virt. eigenvalues -- 1.27219 1.27397 1.27545 1.27865 1.28077 Alpha virt. eigenvalues -- 1.28211 1.28613 1.28766 1.28821 1.28956 Alpha virt. eigenvalues -- 1.29392 1.29674 1.29790 1.30366 1.30751 Alpha virt. eigenvalues -- 1.30887 1.31129 1.31323 1.31815 1.31915 Alpha virt. eigenvalues -- 1.32229 1.32420 1.32662 1.32829 1.33023 Alpha virt. eigenvalues -- 1.33105 1.33543 1.33617 1.34045 1.34323 Alpha virt. eigenvalues -- 1.34568 1.34821 1.35068 1.35355 1.35473 Alpha virt. eigenvalues -- 1.35492 1.35702 1.35930 1.36063 1.36511 Alpha virt. eigenvalues -- 1.36601 1.36908 1.37156 1.37312 1.37736 Alpha virt. eigenvalues -- 1.37745 1.38099 1.38238 1.38893 1.39143 Alpha virt. eigenvalues -- 1.39239 1.39591 1.39966 1.40280 1.40357 Alpha virt. eigenvalues -- 1.40401 1.40778 1.40885 1.41444 1.41554 Alpha virt. eigenvalues -- 1.41738 1.41938 1.42263 1.42335 1.42371 Alpha virt. eigenvalues -- 1.42587 1.42694 1.43002 1.43096 1.43253 Alpha virt. eigenvalues -- 1.43374 1.43524 1.43721 1.43842 1.44099 Alpha virt. eigenvalues -- 1.44230 1.44402 1.44481 1.44812 1.44978 Alpha virt. eigenvalues -- 1.45388 1.45852 1.46194 1.46269 1.46483 Alpha virt. eigenvalues -- 1.46796 1.46853 1.46944 1.47219 1.47606 Alpha virt. eigenvalues -- 1.47874 1.48251 1.48359 1.48544 1.48834 Alpha virt. eigenvalues -- 1.49124 1.49179 1.49491 1.49965 1.50426 Alpha virt. eigenvalues -- 1.50669 1.50808 1.50989 1.51154 1.51335 Alpha virt. eigenvalues -- 1.51531 1.51915 1.52035 1.52227 1.52468 Alpha virt. eigenvalues -- 1.52634 1.53005 1.53109 1.53342 1.53849 Alpha virt. eigenvalues -- 1.54041 1.54253 1.54362 1.54581 1.54828 Alpha virt. eigenvalues -- 1.54936 1.55416 1.55705 1.55755 1.55930 Alpha virt. eigenvalues -- 1.55967 1.56343 1.56460 1.56724 1.56804 Alpha virt. eigenvalues -- 1.56924 1.57139 1.57429 1.57674 1.57708 Alpha virt. eigenvalues -- 1.57917 1.58166 1.58325 1.58480 1.58801 Alpha virt. eigenvalues -- 1.58867 1.59163 1.59467 1.59655 1.59925 Alpha virt. eigenvalues -- 1.60338 1.60453 1.60741 1.60788 1.61272 Alpha virt. eigenvalues -- 1.61478 1.61635 1.61812 1.62054 1.62219 Alpha virt. eigenvalues -- 1.62233 1.62521 1.62701 1.62795 1.62979 Alpha virt. eigenvalues -- 1.63109 1.63184 1.63297 1.63451 1.63483 Alpha virt. eigenvalues -- 1.63636 1.63821 1.63879 1.64035 1.64261 Alpha virt. eigenvalues -- 1.64496 1.64594 1.65065 1.65196 1.65262 Alpha virt. eigenvalues -- 1.65832 1.66106 1.66290 1.66381 1.66532 Alpha virt. eigenvalues -- 1.67108 1.67180 1.67717 1.67961 1.68184 Alpha virt. eigenvalues -- 1.68451 1.68707 1.69019 1.69521 1.69848 Alpha virt. eigenvalues -- 1.70280 1.70574 1.70846 1.70969 1.71479 Alpha virt. eigenvalues -- 1.71971 1.72326 1.73314 1.73542 1.73993 Alpha virt. eigenvalues -- 1.74458 1.74879 1.75125 1.75446 1.75854 Alpha virt. eigenvalues -- 1.76376 1.76818 1.77032 1.77174 1.77453 Alpha virt. eigenvalues -- 1.77756 1.78045 1.78298 1.78571 1.78851 Alpha virt. eigenvalues -- 1.79032 1.79086 1.79509 1.79633 1.80347 Alpha virt. eigenvalues -- 1.80588 1.80818 1.80978 1.81269 1.81665 Alpha virt. eigenvalues -- 1.81798 1.82354 1.82446 1.82601 1.82861 Alpha virt. eigenvalues -- 1.82882 1.83289 1.83503 1.83621 1.83750 Alpha virt. eigenvalues -- 1.84107 1.84453 1.84536 1.84966 1.85074 Alpha virt. eigenvalues -- 1.85466 1.85600 1.86004 1.86298 1.86382 Alpha virt. eigenvalues -- 1.86549 1.87055 1.87531 1.87599 1.87903 Alpha virt. eigenvalues -- 1.88274 1.88412 1.88729 1.88882 1.89118 Alpha virt. eigenvalues -- 1.89348 1.89987 1.90209 1.90253 1.90471 Alpha virt. eigenvalues -- 1.90510 1.90897 1.91154 1.91310 1.91696 Alpha virt. eigenvalues -- 1.91846 1.91908 1.92063 1.92521 1.92846 Alpha virt. eigenvalues -- 1.92966 1.93146 1.93510 1.93532 1.93883 Alpha virt. eigenvalues -- 1.94139 1.94268 1.94717 1.94858 1.95133 Alpha virt. eigenvalues -- 1.95446 1.95901 1.96192 1.96262 1.96390 Alpha virt. eigenvalues -- 1.96507 1.96731 1.96810 1.97673 1.98012 Alpha virt. eigenvalues -- 1.98400 1.98553 1.98822 1.99008 1.99168 Alpha virt. eigenvalues -- 1.99398 1.99762 2.00023 2.00405 2.00671 Alpha virt. eigenvalues -- 2.00909 2.01083 2.01312 2.01689 2.01787 Alpha virt. eigenvalues -- 2.01881 2.02097 2.02120 2.02374 2.02487 Alpha virt. eigenvalues -- 2.02595 2.02776 2.02882 2.03232 2.03330 Alpha virt. eigenvalues -- 2.03450 2.03915 2.04072 2.04327 2.04438 Alpha virt. eigenvalues -- 2.04534 2.04881 2.04981 2.05248 2.05654 Alpha virt. eigenvalues -- 2.05744 2.06007 2.06165 2.06316 2.06921 Alpha virt. eigenvalues -- 2.07024 2.07223 2.07335 2.07852 2.08072 Alpha virt. eigenvalues -- 2.08313 2.08811 2.08921 2.09550 2.09859 Alpha virt. eigenvalues -- 2.09965 2.10064 2.10378 2.10493 2.10934 Alpha virt. eigenvalues -- 2.10981 2.11443 2.11536 2.11627 2.12064 Alpha virt. eigenvalues -- 2.12299 2.12702 2.12947 2.13098 2.13253 Alpha virt. eigenvalues -- 2.13500 2.13805 2.14112 2.14305 2.14441 Alpha virt. eigenvalues -- 2.14549 2.14744 2.14978 2.15159 2.15402 Alpha virt. eigenvalues -- 2.15723 2.16006 2.16187 2.16606 2.17177 Alpha virt. eigenvalues -- 2.17266 2.17454 2.17677 2.17889 2.18234 Alpha virt. eigenvalues -- 2.18519 2.18586 2.19273 2.19396 2.19740 Alpha virt. eigenvalues -- 2.19893 2.19976 2.20264 2.20596 2.20640 Alpha virt. eigenvalues -- 2.20822 2.21089 2.21202 2.21540 2.21945 Alpha virt. eigenvalues -- 2.22214 2.22349 2.22527 2.22825 2.22884 Alpha virt. eigenvalues -- 2.23104 2.23588 2.23775 2.24269 2.24574 Alpha virt. eigenvalues -- 2.24705 2.25026 2.25317 2.25766 2.26127 Alpha virt. eigenvalues -- 2.26380 2.26643 2.26826 2.27264 2.27506 Alpha virt. eigenvalues -- 2.27647 2.28087 2.28315 2.28692 2.28954 Alpha virt. eigenvalues -- 2.29086 2.29423 2.29579 2.29762 2.29865 Alpha virt. eigenvalues -- 2.30486 2.30669 2.31624 2.31792 2.32464 Alpha virt. eigenvalues -- 2.32787 2.33147 2.33437 2.33619 2.34009 Alpha virt. eigenvalues -- 2.34023 2.34709 2.35465 2.35736 2.36014 Alpha virt. eigenvalues -- 2.36717 2.37066 2.37325 2.37654 2.38338 Alpha virt. eigenvalues -- 2.38643 2.39104 2.39526 2.39655 2.40070 Alpha virt. eigenvalues -- 2.40189 2.40601 2.40694 2.41413 2.41465 Alpha virt. eigenvalues -- 2.41777 2.41978 2.42641 2.42739 2.42971 Alpha virt. eigenvalues -- 2.43593 2.43935 2.44310 2.44683 2.45096 Alpha virt. eigenvalues -- 2.45289 2.45684 2.45958 2.46063 2.46393 Alpha virt. eigenvalues -- 2.46639 2.46786 2.46998 2.47247 2.47314 Alpha virt. eigenvalues -- 2.47609 2.47932 2.48230 2.48300 2.48538 Alpha virt. eigenvalues -- 2.49004 2.49195 2.49358 2.49570 2.50148 Alpha virt. eigenvalues -- 2.50187 2.50382 2.50552 2.50668 2.50880 Alpha virt. eigenvalues -- 2.51084 2.51179 2.51349 2.51643 2.51742 Alpha virt. eigenvalues -- 2.51823 2.51931 2.52296 2.52477 2.52744 Alpha virt. eigenvalues -- 2.52937 2.53010 2.53183 2.53391 2.53548 Alpha virt. eigenvalues -- 2.53692 2.53942 2.54314 2.54550 2.55095 Alpha virt. eigenvalues -- 2.55337 2.55397 2.55668 2.55761 2.56282 Alpha virt. eigenvalues -- 2.56410 2.56761 2.56772 2.56871 2.56977 Alpha virt. eigenvalues -- 2.57162 2.57395 2.57526 2.57676 2.57841 Alpha virt. eigenvalues -- 2.57850 2.58184 2.58406 2.58591 2.58718 Alpha virt. eigenvalues -- 2.58788 2.59021 2.59219 2.59415 2.59586 Alpha virt. eigenvalues -- 2.60188 2.60561 2.60799 2.61201 2.61439 Alpha virt. eigenvalues -- 2.61849 2.61971 2.62422 2.62623 2.62757 Alpha virt. eigenvalues -- 2.63290 2.63503 2.63632 2.63680 2.63973 Alpha virt. eigenvalues -- 2.64032 2.64403 2.64502 2.64709 2.64994 Alpha virt. eigenvalues -- 2.65017 2.65506 2.65742 2.65980 2.66034 Alpha virt. eigenvalues -- 2.66225 2.66567 2.66667 2.66960 2.67174 Alpha virt. eigenvalues -- 2.67232 2.67463 2.67930 2.68103 2.68118 Alpha virt. eigenvalues -- 2.68419 2.68485 2.68653 2.68995 2.69215 Alpha virt. eigenvalues -- 2.69462 2.69771 2.69843 2.70377 2.70455 Alpha virt. eigenvalues -- 2.70756 2.70926 2.71244 2.71787 2.71947 Alpha virt. eigenvalues -- 2.72638 2.73349 2.73558 2.73761 2.74033 Alpha virt. eigenvalues -- 2.74063 2.74298 2.74517 2.74910 2.75460 Alpha virt. eigenvalues -- 2.75777 2.76133 2.76319 2.76446 2.76942 Alpha virt. eigenvalues -- 2.76988 2.77210 2.77506 2.77996 2.78312 Alpha virt. eigenvalues -- 2.78862 2.79080 2.79203 2.79854 2.80067 Alpha virt. eigenvalues -- 2.80388 2.80476 2.80949 2.81063 2.81449 Alpha virt. eigenvalues -- 2.81696 2.81918 2.82289 2.82616 2.82691 Alpha virt. eigenvalues -- 2.82978 2.83053 2.83439 2.83854 2.83995 Alpha virt. eigenvalues -- 2.84341 2.84793 2.85189 2.85245 2.85597 Alpha virt. eigenvalues -- 2.86021 2.86383 2.86390 2.87158 2.87293 Alpha virt. eigenvalues -- 2.87928 2.88149 2.88561 2.88750 2.89029 Alpha virt. eigenvalues -- 2.89162 2.89466 2.89708 2.89819 2.90428 Alpha virt. eigenvalues -- 2.90835 2.90990 2.91393 2.92053 2.92214 Alpha virt. eigenvalues -- 2.92609 2.92843 2.93387 2.93639 2.93819 Alpha virt. eigenvalues -- 2.93979 2.94418 2.94590 2.94735 2.95226 Alpha virt. eigenvalues -- 2.95716 2.95858 2.95964 2.97151 2.97557 Alpha virt. eigenvalues -- 2.97904 2.98086 2.98145 2.98452 2.98724 Alpha virt. eigenvalues -- 2.98904 2.99139 2.99261 2.99656 2.99743 Alpha virt. eigenvalues -- 2.99866 3.00059 3.00315 3.00594 3.00772 Alpha virt. eigenvalues -- 3.00930 3.01275 3.01473 3.01731 3.01850 Alpha virt. eigenvalues -- 3.02001 3.02263 3.02304 3.02645 3.02671 Alpha virt. eigenvalues -- 3.02950 3.03077 3.03120 3.03142 3.03322 Alpha virt. eigenvalues -- 3.03744 3.03849 3.03973 3.04298 3.04686 Alpha virt. eigenvalues -- 3.04773 3.04812 3.04964 3.05201 3.05464 Alpha virt. eigenvalues -- 3.05586 3.05874 3.06232 3.06413 3.06429 Alpha virt. eigenvalues -- 3.06830 3.07155 3.07319 3.07382 3.07456 Alpha virt. eigenvalues -- 3.07577 3.07726 3.07872 3.08054 3.08112 Alpha virt. eigenvalues -- 3.08361 3.08449 3.08687 3.08769 3.08831 Alpha virt. eigenvalues -- 3.09125 3.09204 3.09432 3.09529 3.09884 Alpha virt. eigenvalues -- 3.10076 3.10250 3.10384 3.10531 3.10653 Alpha virt. eigenvalues -- 3.10725 3.11089 3.11552 3.11826 3.12039 Alpha virt. eigenvalues -- 3.12455 3.12802 3.12961 3.13056 3.13129 Alpha virt. eigenvalues -- 3.13522 3.13645 3.13744 3.13842 3.14251 Alpha virt. eigenvalues -- 3.14320 3.14382 3.14667 3.14907 3.15133 Alpha virt. eigenvalues -- 3.15227 3.15368 3.15589 3.15729 3.15875 Alpha virt. eigenvalues -- 3.15948 3.16320 3.16386 3.16539 3.16676 Alpha virt. eigenvalues -- 3.16881 3.17097 3.17235 3.17356 3.17792 Alpha virt. eigenvalues -- 3.17903 3.18145 3.18380 3.18746 3.18898 Alpha virt. eigenvalues -- 3.19007 3.19454 3.19691 3.20179 3.20264 Alpha virt. eigenvalues -- 3.20662 3.20737 3.20855 3.21065 3.21434 Alpha virt. eigenvalues -- 3.21653 3.21886 3.22121 3.22271 3.22337 Alpha virt. eigenvalues -- 3.22528 3.22721 3.23026 3.23264 3.23658 Alpha virt. eigenvalues -- 3.23779 3.23968 3.24061 3.24545 3.24813 Alpha virt. eigenvalues -- 3.25019 3.25460 3.25566 3.25741 3.25812 Alpha virt. eigenvalues -- 3.26059 3.26198 3.26417 3.26619 3.26778 Alpha virt. eigenvalues -- 3.27028 3.27536 3.27788 3.27842 3.28160 Alpha virt. eigenvalues -- 3.28387 3.28642 3.28940 3.28975 3.29230 Alpha virt. eigenvalues -- 3.29570 3.29689 3.29895 3.30247 3.30386 Alpha virt. eigenvalues -- 3.30650 3.30837 3.31168 3.31463 3.31699 Alpha virt. eigenvalues -- 3.31841 3.32055 3.32193 3.32284 3.32433 Alpha virt. eigenvalues -- 3.32686 3.32880 3.33125 3.33303 3.33361 Alpha virt. eigenvalues -- 3.33753 3.33836 3.34050 3.34246 3.34448 Alpha virt. eigenvalues -- 3.34615 3.34814 3.35001 3.35328 3.35411 Alpha virt. eigenvalues -- 3.35571 3.35646 3.35773 3.36015 3.36153 Alpha virt. eigenvalues -- 3.36399 3.36507 3.36724 3.36917 3.36989 Alpha virt. eigenvalues -- 3.37132 3.37271 3.37378 3.37624 3.37904 Alpha virt. eigenvalues -- 3.38035 3.38447 3.38482 3.38873 3.39059 Alpha virt. eigenvalues -- 3.39195 3.39332 3.39573 3.40058 3.40362 Alpha virt. eigenvalues -- 3.40538 3.40745 3.40846 3.41086 3.41320 Alpha virt. eigenvalues -- 3.41618 3.41802 3.42080 3.42195 3.42354 Alpha virt. eigenvalues -- 3.42799 3.43102 3.43215 3.43441 3.43913 Alpha virt. eigenvalues -- 3.44352 3.44720 3.45272 3.45512 3.45814 Alpha virt. eigenvalues -- 3.46089 3.46297 3.46556 3.47046 3.47293 Alpha virt. eigenvalues -- 3.47378 3.47486 3.48076 3.48267 3.48390 Alpha virt. eigenvalues -- 3.48713 3.48884 3.49444 3.49448 3.49760 Alpha virt. eigenvalues -- 3.49883 3.50038 3.50276 3.50327 3.50503 Alpha virt. eigenvalues -- 3.50819 3.51138 3.51270 3.51371 3.51803 Alpha virt. eigenvalues -- 3.51930 3.52381 3.52709 3.53337 3.53574 Alpha virt. eigenvalues -- 3.53651 3.53693 3.53827 3.54345 3.54399 Alpha virt. eigenvalues -- 3.54565 3.54737 3.54925 3.55059 3.56344 Alpha virt. eigenvalues -- 3.56788 3.57071 3.58009 3.59386 3.60052 Alpha virt. eigenvalues -- 3.60440 3.60842 3.61092 3.61467 3.61846 Alpha virt. eigenvalues -- 3.62176 3.62312 3.62354 3.62507 3.63752 Alpha virt. eigenvalues -- 3.64378 3.65130 3.65320 3.65609 3.65936 Alpha virt. eigenvalues -- 3.66346 3.66815 3.67036 3.67433 3.68167 Alpha virt. eigenvalues -- 3.68459 3.68764 3.68847 3.69568 3.70060 Alpha virt. eigenvalues -- 3.70535 3.70640 3.71530 3.72093 3.72491 Alpha virt. eigenvalues -- 3.73332 3.74304 3.74365 3.74822 3.75057 Alpha virt. eigenvalues -- 3.75449 3.76148 3.76744 3.76993 3.77415 Alpha virt. eigenvalues -- 3.77568 3.77790 3.78050 3.78524 3.78609 Alpha virt. eigenvalues -- 3.79330 3.80658 3.80892 3.81773 3.82373 Alpha virt. eigenvalues -- 3.82699 3.82998 3.83169 3.83425 3.83569 Alpha virt. eigenvalues -- 3.84533 3.85048 3.85400 3.85574 3.86564 Alpha virt. eigenvalues -- 3.87386 3.87698 3.88436 3.88911 3.89275 Alpha virt. eigenvalues -- 3.89584 3.89987 3.90276 3.90550 3.90797 Alpha virt. eigenvalues -- 3.91634 3.91766 3.92294 3.92424 3.92601 Alpha virt. eigenvalues -- 3.93508 3.94016 3.94056 3.94664 3.94768 Alpha virt. eigenvalues -- 3.95310 3.96038 3.96492 3.96773 3.97031 Alpha virt. eigenvalues -- 3.97436 4.00481 4.02432 4.02693 4.03084 Alpha virt. eigenvalues -- 4.03235 4.03403 4.06761 4.07034 4.07578 Alpha virt. eigenvalues -- 4.07807 4.08036 4.08145 4.08409 4.08697 Alpha virt. eigenvalues -- 4.08940 4.09027 4.09380 4.09490 4.09545 Alpha virt. eigenvalues -- 4.09734 4.09776 4.09811 4.10041 4.10689 Alpha virt. eigenvalues -- 4.11180 4.11291 4.11553 4.11708 4.11777 Alpha virt. eigenvalues -- 4.11966 4.12026 4.12227 4.12618 4.12879 Alpha virt. eigenvalues -- 4.12989 4.13058 4.13244 4.13332 4.13662 Alpha virt. eigenvalues -- 4.14869 4.15098 4.15804 4.16225 4.16879 Alpha virt. eigenvalues -- 4.17278 4.18122 4.18742 4.19341 4.19649 Alpha virt. eigenvalues -- 4.20368 4.20788 4.21266 4.21291 4.21476 Alpha virt. eigenvalues -- 4.24934 4.25269 4.25945 4.26396 4.26959 Alpha virt. eigenvalues -- 4.29135 4.31303 4.32721 4.33268 4.33796 Alpha virt. eigenvalues -- 4.33947 4.34557 4.35892 4.36573 4.37011 Alpha virt. eigenvalues -- 4.40920 4.41478 4.41843 4.42369 4.42519 Alpha virt. eigenvalues -- 4.42573 4.42912 4.43462 4.43831 4.43971 Alpha virt. eigenvalues -- 4.44365 4.45163 4.45252 4.45753 4.46271 Alpha virt. eigenvalues -- 4.47134 4.47726 4.49508 4.49831 4.50466 Alpha virt. eigenvalues -- 4.50609 4.50666 4.50751 4.51513 4.52202 Alpha virt. eigenvalues -- 4.52432 4.53590 4.53648 4.53711 4.53863 Alpha virt. eigenvalues -- 4.55684 4.57889 4.58547 4.58727 4.60376 Alpha virt. eigenvalues -- 4.61131 4.63413 4.64817 4.65315 4.66731 Alpha virt. eigenvalues -- 4.69688 4.70931 4.71645 4.71805 4.72054 Alpha virt. eigenvalues -- 4.72153 4.72371 4.74185 4.74565 4.75382 Alpha virt. eigenvalues -- 4.76923 4.77115 4.77363 4.77658 4.77921 Alpha virt. eigenvalues -- 4.82395 4.85023 4.85879 4.86666 4.87316 Alpha virt. eigenvalues -- 4.90350 4.90918 4.91803 4.92508 4.93538 Alpha virt. eigenvalues -- 5.01219 5.01450 5.01577 5.01689 5.01738 Alpha virt. eigenvalues -- 5.01849 5.01887 5.02007 5.02080 5.02115 Alpha virt. eigenvalues -- 5.02248 5.02333 5.02376 5.02455 5.02513 Alpha virt. eigenvalues -- 5.02611 5.02677 5.02792 5.02871 5.02916 Alpha virt. eigenvalues -- 5.03221 5.03336 5.03449 5.03621 5.04223 Alpha virt. eigenvalues -- 5.04433 5.04677 5.04846 5.04888 5.04947 Alpha virt. eigenvalues -- 5.04986 5.05254 5.05412 5.05556 5.05674 Alpha virt. eigenvalues -- 5.05821 5.05906 5.06249 5.06477 5.06595 Alpha virt. eigenvalues -- 5.06715 5.06753 5.07075 5.07477 5.07712 Alpha virt. eigenvalues -- 5.07734 5.08106 5.08238 5.08536 5.08548 Alpha virt. eigenvalues -- 5.08889 5.09241 5.09325 5.09683 5.09745 Alpha virt. eigenvalues -- 5.09909 5.10225 5.10275 5.10298 5.10645 Alpha virt. eigenvalues -- 5.10751 5.10934 5.10988 5.11195 5.11790 Alpha virt. eigenvalues -- 5.12025 5.12372 5.12507 5.12936 5.13188 Alpha virt. eigenvalues -- 5.13607 5.13827 5.14894 5.15177 5.15701 Alpha virt. eigenvalues -- 5.15937 5.16438 5.16528 5.16750 5.16950 Alpha virt. eigenvalues -- 5.17116 5.17542 5.17731 5.17913 5.18291 Alpha virt. eigenvalues -- 5.18778 5.19281 5.19546 5.19985 5.20012 Alpha virt. eigenvalues -- 5.20378 5.20659 5.20817 5.21566 5.21683 Alpha virt. eigenvalues -- 5.21824 5.21961 5.22178 5.22254 5.22456 Alpha virt. eigenvalues -- 5.22601 5.22789 5.23039 5.23465 5.23618 Alpha virt. eigenvalues -- 5.24237 5.24306 5.24494 5.24852 5.25076 Alpha virt. eigenvalues -- 5.25654 5.26055 5.26940 5.29556 5.29874 Alpha virt. eigenvalues -- 5.30535 5.31540 5.31844 5.32513 5.32686 Alpha virt. eigenvalues -- 5.33373 5.33505 5.33523 5.33793 5.34087 Alpha virt. eigenvalues -- 5.34214 5.34382 5.34671 5.34906 5.35036 Alpha virt. eigenvalues -- 5.35506 5.35698 5.35794 5.36109 5.36183 Alpha virt. eigenvalues -- 5.36687 5.36801 5.36840 5.37043 5.37361 Alpha virt. eigenvalues -- 5.37458 5.37602 5.37922 5.38084 5.38275 Alpha virt. eigenvalues -- 5.38505 5.38565 5.38747 5.38884 5.40216 Alpha virt. eigenvalues -- 5.41883 5.43739 5.44033 5.44242 5.44505 Alpha virt. eigenvalues -- 5.44511 5.44674 5.44746 5.44881 5.45379 Alpha virt. eigenvalues -- 5.45882 5.45961 5.46253 5.49113 5.50006 Alpha virt. eigenvalues -- 5.50430 5.51248 5.56920 5.57588 5.58141 Alpha virt. eigenvalues -- 5.58272 5.59217 5.65957 5.66898 5.67773 Alpha virt. eigenvalues -- 5.68138 5.69913 5.70963 5.72210 5.72324 Alpha virt. eigenvalues -- 5.75699 5.77391 5.77716 5.78717 5.79765 Alpha virt. eigenvalues -- 5.83552 5.84109 5.84135 5.84745 5.85514 Alpha virt. eigenvalues -- 5.85653 5.86039 5.86594 5.89018 5.89480 Alpha virt. eigenvalues -- 5.89590 5.90026 5.90320 5.90421 5.90638 Alpha virt. eigenvalues -- 5.91177 5.91598 5.92201 5.92744 5.93057 Alpha virt. eigenvalues -- 5.93616 5.93872 5.94182 5.94646 5.94737 Alpha virt. eigenvalues -- 5.95180 5.95867 5.95900 5.96643 5.97261 Alpha virt. eigenvalues -- 6.03209 6.03560 6.05204 6.05932 6.06525 Alpha virt. eigenvalues -- 6.06784 6.06815 6.07332 6.08435 6.17530 Alpha virt. eigenvalues -- 6.21328 6.21527 6.22231 6.22553 6.23544 Alpha virt. eigenvalues -- 6.23642 6.23826 6.24026 6.24337 6.24809 Alpha virt. eigenvalues -- 6.24916 6.25153 6.25565 6.26092 6.26158 Alpha virt. eigenvalues -- 6.26484 6.26564 6.27105 6.27724 6.28171 Alpha virt. eigenvalues -- 6.28760 6.30151 6.30488 6.30542 6.30799 Alpha virt. eigenvalues -- 6.31282 6.31494 6.31705 6.32261 6.32689 Alpha virt. eigenvalues -- 6.32868 6.33436 6.34317 6.35021 6.35346 Alpha virt. eigenvalues -- 6.35477 6.35806 6.36199 6.36373 6.36780 Alpha virt. eigenvalues -- 6.37983 6.38119 6.39153 6.39413 6.39671 Alpha virt. eigenvalues -- 6.40278 6.41001 6.42506 6.42614 6.43362 Alpha virt. eigenvalues -- 6.43547 6.44097 6.44776 6.45428 6.45505 Alpha virt. eigenvalues -- 6.46011 6.46977 6.47336 6.47966 6.48294 Alpha virt. eigenvalues -- 6.49819 6.50480 6.50725 6.51669 6.52217 Alpha virt. eigenvalues -- 6.52934 6.53282 6.53416 6.53993 6.54949 Alpha virt. eigenvalues -- 6.55098 6.55441 6.56212 6.56602 6.57398 Alpha virt. eigenvalues -- 6.57464 6.57652 6.58735 6.59642 6.59839 Alpha virt. eigenvalues -- 6.60283 6.60543 6.61019 6.61805 6.62171 Alpha virt. eigenvalues -- 6.62671 6.63237 6.64026 6.64078 6.64266 Alpha virt. eigenvalues -- 6.65100 6.65177 6.65692 6.65791 6.66082 Alpha virt. eigenvalues -- 6.66361 6.66671 6.66887 6.67036 6.67415 Alpha virt. eigenvalues -- 6.67733 6.68493 6.68890 6.69167 6.69538 Alpha virt. eigenvalues -- 6.69671 6.69952 6.70400 6.72304 6.73146 Alpha virt. eigenvalues -- 6.73925 6.74072 6.74333 6.74745 6.75313 Alpha virt. eigenvalues -- 6.76041 6.77367 6.77963 6.78864 6.79150 Alpha virt. eigenvalues -- 6.79770 6.80134 6.81223 6.81580 6.81655 Alpha virt. eigenvalues -- 6.82243 6.82982 6.83677 6.84456 6.84568 Alpha virt. eigenvalues -- 6.85374 6.85474 6.85742 6.86097 6.86304 Alpha virt. eigenvalues -- 6.88037 6.88303 6.89174 6.92108 6.95448 Alpha virt. eigenvalues -- 6.96986 6.97910 6.98068 6.98408 6.98923 Alpha virt. eigenvalues -- 6.99092 6.99355 6.99391 6.99975 7.00731 Alpha virt. eigenvalues -- 7.01324 7.01507 7.01865 7.02318 7.02695 Alpha virt. eigenvalues -- 7.02910 7.03934 7.04405 7.04709 7.04922 Alpha virt. eigenvalues -- 7.06369 7.06714 7.08669 7.09844 7.10103 Alpha virt. eigenvalues -- 7.10136 7.10458 7.11067 7.11254 7.11460 Alpha virt. eigenvalues -- 7.12217 7.13066 7.13816 7.14649 7.15043 Alpha virt. eigenvalues -- 7.15535 7.16071 7.18675 7.20111 7.20614 Alpha virt. eigenvalues -- 7.21011 7.21632 7.28668 20.57244 20.73652 Alpha virt. eigenvalues -- 20.74909 20.77583 20.91977 20.93507 21.84453 Alpha virt. eigenvalues -- 21.86036 21.86696 21.87086 22.10807 22.13078 Alpha virt. eigenvalues -- 22.17204 22.23257 22.23764 22.23840 22.23980 Alpha virt. eigenvalues -- 22.25636 22.25711 22.26238 22.26258 22.30742 Alpha virt. eigenvalues -- 22.42684 22.43919 22.44364 22.44778 22.46187 Alpha virt. eigenvalues -- 22.47005 22.47106 22.47177 22.80054 22.80291 Alpha virt. eigenvalues -- 22.81120 22.82280 22.83015 22.83597 22.83627 Alpha virt. eigenvalues -- 22.83933 22.84006 22.85211 22.86046 23.03980 Alpha virt. eigenvalues -- 23.19995 23.21168 23.23305 23.23792 43.48875 Alpha virt. eigenvalues -- 43.49215 43.51685 43.56522 43.57105 43.57765 Alpha virt. eigenvalues -- 43.57971 43.59941 43.60611 43.61939 43.63300 Alpha virt. eigenvalues -- 43.63791 43.66602 43.68164 43.69875 43.73164 Alpha virt. eigenvalues -- 43.73291 43.75465 43.77251 43.77525 43.79378 Alpha virt. eigenvalues -- 43.80956 43.85442 43.87712 43.88913 43.94036 Alpha virt. eigenvalues -- 43.94566 43.95928 43.98189 43.98950 44.01427 Alpha virt. eigenvalues -- 44.24865 72.67173 72.73234 72.73756 72.74817 Alpha virt. eigenvalues -- 72.80110 72.80678 Condensed to atoms (all electrons): Mulliken charges: 1 1 Zr 1.689911 2 Zr 1.591663 3 Zr 1.559869 4 Zr 1.572586 5 Zr 1.589732 6 Zr 1.578487 7 O -0.818303 8 O -0.388015 9 O -0.426721 10 O -0.362098 11 O -0.807749 12 O -0.469790 13 O -0.845795 14 O -0.884523 15 O -0.487149 16 O -0.430459 17 O -0.365215 18 O -0.432573 19 O -0.362258 20 O -0.359214 21 O -0.813080 22 O -0.362365 23 O -0.832288 24 O -0.800802 25 O -0.367343 26 O -0.368210 27 O -0.361871 28 O -0.361211 29 O -0.359822 30 O -0.442409 31 O -0.369078 32 O -0.363569 33 O -0.815573 34 O -0.365009 35 O -0.439297 36 O -0.445904 37 C 0.068471 38 C -0.189212 39 C -0.165070 40 C -0.089221 41 C 0.231049 42 C 0.450208 43 C -0.097341 44 C -0.084813 45 C -0.085373 46 C -0.179395 47 C 0.052590 48 C -0.094832 49 C 0.524530 50 C -0.090078 51 C -0.170858 52 C 0.231080 53 C 0.227834 54 C -0.167947 55 C 0.049379 56 C 0.453843 57 C 0.228948 58 C 0.229836 59 C -0.175380 60 C 0.228753 61 C -0.089988 62 C 0.047747 63 C -0.167869 64 C -0.089766 65 C 0.231786 66 C -0.178973 67 C 0.515202 68 C -0.087491 69 C -0.086661 70 C -0.089431 71 C -0.089284 72 H 0.144886 73 H 0.105817 74 H 0.153035 75 H 0.363258 76 H 0.102188 77 H 0.106565 78 H 0.102378 79 H 0.147641 80 H 0.151481 81 H 0.146559 82 H 0.360916 83 H 0.362184 84 H 0.150467 85 H 0.148549 86 H 0.152546 87 H 0.101713 88 H 0.103012 89 H 0.103851 90 H 0.102819 91 H 0.108180 92 H 0.108358 93 H 0.105819 94 H 0.106479 95 H 0.089289 96 H 0.091875 97 H 0.092813 98 H 0.095646 99 H 0.092408 100 H 0.096061 101 H 0.098795 102 O -0.193768 103 O -0.325933 104 C 0.056943 105 C -0.372141 106 C -0.183285 107 C -0.160458 108 C 0.344468 109 H 0.104803 110 H 0.126205 111 H 0.177962 112 H 0.130155 113 H 0.125684 114 H 0.108995 115 H 0.141603 116 H 0.146345 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Zr 1.689911 2 Zr 1.591663 3 Zr 1.559869 4 Zr 1.572586 5 Zr 1.589732 6 Zr 1.578487 7 O -0.455045 8 O -0.388015 9 O -0.426721 10 O -0.362098 11 O -0.807749 12 O -0.469790 13 O -0.845795 14 O -0.884523 15 O -0.487149 16 O -0.430459 17 O -0.365215 18 O -0.432573 19 O -0.362258 20 O -0.359214 21 O -0.450896 22 O -0.362365 23 O -0.832288 24 O -0.439886 25 O -0.367343 26 O -0.368210 27 O -0.361871 28 O -0.361211 29 O -0.359822 30 O -0.442409 31 O -0.369078 32 O -0.363569 33 O -0.815573 34 O -0.365009 35 O -0.439297 36 O -0.445904 37 C 0.068471 38 C -0.036177 39 C -0.020183 40 C 0.019138 41 C 0.320338 42 C 0.450208 43 C 0.004847 44 C 0.021004 45 C 0.021192 46 C -0.031754 47 C 0.052590 48 C 0.007546 49 C 0.524530 50 C 0.018102 51 C -0.019377 52 C 0.329874 53 C 0.320243 54 C -0.021388 55 C 0.049379 56 C 0.453843 57 C 0.325009 58 C 0.325482 59 C -0.024913 60 C 0.321566 61 C 0.011725 62 C 0.047747 63 C -0.019319 64 C 0.013247 65 C 0.323661 66 C -0.026427 67 C 0.515202 68 C 0.018329 69 C 0.019818 70 C 0.014421 71 C 0.013535 102 O -0.193768 103 O -0.325933 104 C 0.161746 105 C 0.062182 106 C 0.051394 107 C 0.127491 108 C 0.344468 Electronic spatial extent (au): = 56571.5808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3947 Y= 10.0658 Z= 2.9912 Tot= 10.5083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -491.9874 YY= -487.0165 ZZ= -517.8010 XY= 4.8711 XZ= 0.6173 YZ= 5.6068 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9476 YY= 11.9184 ZZ= -18.8660 XY= 4.8711 XZ= 0.6173 YZ= 5.6068 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.3334 YYY= -33.0458 ZZZ= 34.9945 XYY= 20.2780 XXY= -1.6384 XXZ= 8.0345 XZZ= -9.3521 YZZ= -31.0057 YYZ= -107.1251 XYZ= 4.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30186.6224 YYYY= -22136.4803 ZZZZ= -20708.8024 XXXY= -41.9010 XXXZ= -75.9859 YYYX= 176.0321 YYYZ= 144.0385 ZZZX= 43.8765 ZZZY= 378.9341 XXYY= -8790.5507 XXZZ= -8374.2846 YYZZ= -7279.8091 XXYZ= -64.4884 YYXZ= 28.1348 ZZXY= 12.1537 N-N= 1.791702218173D+04 E-N=-4.569177632564D+04 KE= 4.027426285567D+03 Leave Link 601 at Tue Apr 12 19:12:38 2022, MaxMem= 4026531840 cpu: 8.1 elap: 1.6 (Enter /opt/cesga/2020/software/Core/g16/c1/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-C203-8\SP\RPBEPBE\Gen\C40H38O32Zr6\USCCQTLE\12-Apr-2022\0\\#p pbepbe/gen empiricaldispersion=gd3 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MSD=5.066e-09\Dipole=0.1552996,3.9602024,1.1768217\Quadrupole=5.165350 1,8.8610672,-14.0264173,3.6215531,0.4589236,4.1685513\PG=C01 [X(C40H38 O32Zr6)]\\@ The archive entry for this job was punched. THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 1 days 2 hours 35 minutes 15.5 seconds. Elapsed time: 0 days 0 hours 53 minutes 19.1 seconds. File lengths (MBytes): RWF= 3738 Int= 0 D2E= 0 Chk= 419 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 12 19:12:39 2022.