Entering Gaussian System, Link 0=g16 Initial command: /sob/g16/l1.exe "/PM9A1/gauscr/Gau-3550.inp" -scrdir="/PM9A1/gauscr/" Default is to use a total of 96 processors: 96 via shared-memory 1 via Linda Entering Link 1 = /sob/g16/l1.exe PID= 3552. Copyright (c) 1988-2021, 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.02, 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.02 7-Dec-2021 1-Sep-2025 ****************************************** Default route: IOp(8/117=-99) IOp(7/127=-99) scf=noincore ------------------------------------------ #P nmr=giao b3lyp/genecp geom=connectivity ------------------------------------------ 1/38=1,57=2,172=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=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11,117=-99/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; Leave Link 1 at Mon Sep 1 08:18:48 2025, MaxMem= 0 cpu: 2.5 elap: 0.1 (Enter /sob/g16/l101.exe) ------------- template file ------------- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 Mn 2.36706 0.62966 -0.34889 Mn -0.02205 2.30293 0.00019 Mn -2.38165 0.58611 0.35036 Mn -1.21852 -1.78485 -0.81573 Mn 1.25684 -1.76632 0.81326 C 2.17536 0.08067 -2.09376 O 2.2614 -0.21911 -3.20728 C 2.5564 1.14583 1.41527 O 2.78288 1.47627 2.50306 C 3.92056 -0.23754 -0.3232 O 4.97593 -0.72952 -0.36072 C 3.15914 2.08888 -0.99394 O 3.77036 2.96477 -1.4596 C 1.20158 3.58 0.23376 O 1.90411 4.48015 0.4676 C -0.21109 2.23694 1.82949 O -0.31678 2.32847 2.97976 C -1.27196 3.55512 -0.23016 O -1.99272 4.44129 -0.46192 C 0.16637 2.24489 -1.82937 O 0.27091 2.34015 -2.9794 C -2.17895 0.04135 2.09546 O -2.25993 -0.25905 3.20925 C -3.91671 -0.31262 0.32379 O -4.96205 -0.82568 0.36068 C -3.20431 2.02798 0.99498 O -3.83451 2.89077 1.45994 C -2.58044 1.09951 -1.41364 O -2.81347 1.4266 -2.50111 C -2.79192 -2.00225 -1.63106 O -3.77776 -2.20474 -2.21811 C -1.90134 -2.45161 0.7663 O -2.38567 -2.9613 1.68969 C -0.63363 -3.38957 -1.3342 O -0.35327 -4.45534 -1.71245 C -0.69347 -0.9803 -2.3717 O -0.52101 -0.546 -3.43044 C 1.9552 -2.41931 -0.76787 O 2.45062 -2.91825 -1.69108 C 0.7046 -3.38329 1.33038 O 0.44508 -4.4546 1.70744 C 2.83276 -1.95047 1.63155 O 3.82152 -2.13195 2.22052 C 0.71083 -0.97495 2.36917 O 0.52651 -0.54613 3.42806 B 0.00541 0.00833 -0.00365 Bq -0.79943 0.96579 0.11563 Bq -0.79943 0.96579 0.06593 Bq -0.79943 0.96579 0.01622 Bq -0.79943 0.96579 -0.03349 Bq -0.79943 0.96579 -0.0832 Bq -0.79943 0.96579 -0.13291 Bq -0.79943 0.96579 -0.18261 Bq -0.79943 0.96579 -0.23232 Bq -0.79943 0.96579 -0.28203 Bq -0.79943 0.96579 -0.33173 Bq -0.79943 0.96579 -0.38144 Bq -0.79943 0.96579 -0.43115 Bq -0.79943 0.96579 -0.48086 Bq -0.79943 0.96579 -0.53056 Bq -0.79943 0.96579 -0.58027 Bq -0.79943 0.96579 -0.62998 Bq -0.79943 0.96579 -0.67969 Bq -0.79943 0.96579 -0.72939 Bq -0.79943 0.96579 -0.7791 Bq -0.79943 0.96579 -0.82881 Bq -0.79943 0.96579 -0.87852 Bq -0.79943 0.96579 -0.92822 Bq -0.79943 0.96579 -0.97793 Bq -0.79943 0.96579 -1.02764 Bq -0.79943 0.96579 -1.07735 Bq -0.79943 0.96579 -1.12705 Bq -0.79943 0.96579 -1.17676 Bq -0.79943 0.96579 -1.22647 Bq -0.79943 0.96579 -1.27618 Bq -0.79943 0.96579 -1.32588 Bq -0.79943 0.96579 -1.37559 Bq -0.79943 0.96579 -1.4253 Bq -0.79943 0.96579 -1.47501 Bq -0.79943 0.96579 -1.52471 Bq -0.79943 0.96579 -1.57442 Bq -0.79943 0.96579 -1.62413 Bq -0.79943 0.96579 -1.67384 Bq -0.79943 0.96579 -1.72354 Bq -0.79943 0.96579 -1.77325 Bq -0.79943 0.96579 -1.82296 Bq -0.79943 0.96579 -1.87267 Bq -0.79943 0.96579 -1.92237 Bq -0.79943 0.96579 -1.97208 Bq -0.79943 0.96579 -2.02179 Bq -0.79943 0.96579 -2.0715 Bq -0.79943 0.96579 -2.1212 Bq -0.79943 0.96579 -2.17091 Bq -0.79943 0.96579 -2.22062 Bq -0.79943 0.96579 -2.27032 Bq -0.79943 0.96579 -2.32003 Bq -0.79943 0.96579 -2.36974 Bq -0.79943 0.96579 -2.41945 Bq -0.79943 0.96579 -2.46915 Bq -0.79943 0.96579 -2.51886 Bq -0.79943 0.96579 -2.56857 Bq -0.79943 0.96579 -2.61828 Bq -0.79943 0.96579 -2.66798 Bq -0.79943 0.96579 -2.71769 Bq -0.79943 0.96579 -2.7674 Bq -0.79943 0.96579 -2.81711 Bq -0.79943 0.96579 -2.86681 Bq -0.79943 0.96579 -2.91652 Bq -0.79943 0.96579 -2.96623 Bq -0.79943 0.96579 -3.01594 Bq -0.79943 0.96579 -3.06564 Bq -0.79943 0.96579 -3.11535 Bq -0.79943 0.96579 -3.16506 Bq -0.79943 0.96579 -3.21477 Bq -0.79943 0.96579 -3.26447 Bq -0.79943 0.96579 -3.31418 Bq -0.79943 0.96579 -3.36389 Bq -0.79943 0.96579 -3.41359 Bq -0.79943 0.96579 -3.4633 Bq -0.79943 0.96579 -3.51301 Bq -0.79943 0.96579 -3.56272 Bq -0.79943 0.96579 -3.61242 Bq -0.79943 0.96579 -3.66213 Bq -0.79943 0.96579 -3.71184 Bq -0.79943 0.96579 -3.76155 Bq -0.79943 0.96579 -3.81126 Bq -0.79943 0.96579 -3.86096 Bq -0.79943 0.96579 -3.91067 Bq -0.79943 0.96579 -3.96038 Bq -0.79943 0.96579 -4.01009 Bq -0.79943 0.96579 -4.05979 Bq -0.79943 0.96579 -4.1095 Bq -0.79943 0.96579 -4.15921 Bq -0.79943 0.96579 -4.20891 Bq -0.79943 0.96579 -4.25862 Bq -0.79943 0.96579 -4.30833 Bq -0.79943 0.96579 -4.35804 Bq -0.79943 0.96579 -4.40774 Bq -0.79943 0.96579 -4.45745 Bq -0.79943 0.96579 -4.50716 Bq -0.79943 0.96579 -4.55687 Bq -0.79943 0.96579 -4.60657 Bq -0.79943 0.96579 -4.65628 Bq -0.79943 0.96579 -4.70599 Bq -0.79943 0.96579 -4.7557 Bq -0.79943 0.96579 -4.8054 Bq -0.79943 0.96579 -4.85511 Bq -0.79943 0.96579 -4.90482 Bq -0.79943 0.96579 -4.95453 Bq -0.79943 0.96579 -5.00423 Bq -0.79943 0.96579 -5.05394 Bq -0.79943 0.96579 -5.10365 Bq -0.79943 0.96579 -5.15336 Bq -0.79943 0.96579 -5.20306 Bq -0.79943 0.96579 -5.25277 Bq -0.79943 0.96579 -5.30248 Bq -0.79943 0.96579 -5.35219 Bq -0.79943 0.96579 -5.40189 Bq -0.79943 0.96579 -5.4516 Bq -0.79943 0.96579 -5.50131 Bq -0.79943 0.96579 -5.55102 Bq -0.79943 0.96579 -5.60072 Bq -0.79943 0.96579 -5.65043 Bq -0.79943 0.96579 -5.70014 Bq -0.79943 0.96579 -5.74985 Bq -0.79943 0.96579 -5.79955 Bq -0.79943 0.96579 -5.84926 Bq -0.79943 0.96579 -5.89897 Bq -0.79943 0.96579 -5.94868 Bq -0.79943 0.96579 -5.99838 Bq -0.79943 0.96579 -6.04809 Bq -0.79943 0.96579 -6.0978 Bq -0.79943 0.96579 -6.1475 Bq -0.79943 0.96579 -6.19721 Bq -0.79943 0.96579 -6.24692 Bq -0.79943 0.96579 -6.29663 Bq -0.79943 0.96579 -6.34633 Bq -0.79943 0.96579 -6.39604 Bq -0.79943 0.96579 -6.44575 Bq -0.79943 0.96579 -6.49546 Bq -0.79943 0.96579 -6.54516 Bq -0.79943 0.96579 -6.59487 Bq -0.79943 0.96579 -6.64458 Bq -0.79943 0.96579 -6.69429 Bq -0.79943 0.96579 -6.74399 Bq -0.79943 0.96579 -6.7937 Bq -0.79943 0.96579 -6.84341 Bq -0.79943 0.96579 -6.89312 Bq -0.79943 0.96579 -6.94282 Bq -0.79943 0.96579 -6.99253 Bq -0.79943 0.96579 -7.04224 Bq -0.79943 0.96579 -7.09195 Bq -0.79943 0.96579 -7.14165 Bq -0.79943 0.96579 -7.19136 Bq -0.79943 0.96579 -7.24107 Bq -0.79943 0.96579 -7.29078 Bq -0.79943 0.96579 -7.34048 Bq -0.79943 0.96579 -7.39019 Bq -0.79943 0.96579 -7.4399 Bq -0.79943 0.96579 -7.48961 Bq -0.79943 0.96579 -7.53931 Bq -0.79943 0.96579 -7.58902 Bq -0.79943 0.96579 -7.63873 Bq -0.79943 0.96579 -7.68844 Bq -0.79943 0.96579 -7.73814 Bq -0.79943 0.96579 -7.78785 Bq -0.79943 0.96579 -7.83756 Bq -0.79943 0.96579 -7.88727 Bq -0.79943 0.96579 -7.93697 Bq -0.79943 0.96579 -7.98668 Bq -0.79943 0.96579 -8.03639 Bq -0.79943 0.96579 -8.08609 Bq -0.79943 0.96579 -8.1358 Bq -0.79943 0.96579 -8.18551 Bq -0.79943 0.96579 -8.23522 Bq -0.79943 0.96579 -8.28492 Bq -0.79943 0.96579 -8.33463 Bq -0.79943 0.96579 -8.38434 Bq -0.79943 0.96579 -8.43405 Bq -0.79943 0.96579 -8.48375 Bq -0.79943 0.96579 -8.53346 Bq -0.79943 0.96579 -8.58317 Bq -0.79943 0.96579 -8.63288 Bq -0.79943 0.96579 -8.68258 Bq -0.79943 0.96579 -8.73229 Bq -0.79943 0.96579 -8.782 Bq -0.79943 0.96579 -8.83171 Bq -0.79943 0.96579 -8.88141 Bq -0.79943 0.96579 -8.93112 Bq -0.79943 0.96579 -8.98083 Bq -0.79943 0.96579 -9.03054 Bq -0.79943 0.96579 -9.08024 Bq -0.79943 0.96579 -9.12995 Bq -0.79943 0.96579 -9.17966 Bq -0.79943 0.96579 -9.22936 Bq -0.79943 0.96579 -9.27907 Bq -0.79943 0.96579 -9.32878 Bq -0.79943 0.96579 -9.37849 Bq -0.79943 0.96579 -9.4282 Bq -0.79943 0.96579 -9.4779 Bq -0.79943 0.96579 -9.52761 Bq -0.79943 0.96579 -9.57732 Bq -0.79943 0.96579 -9.62702 Bq -0.79943 0.96579 -9.67673 Bq -0.79943 0.96579 -9.72644 Bq -0.79943 0.96579 -9.77615 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 NAtoms= 246 NQM= 246 NQMF= 0 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= 55 55 55 55 55 12 16 12 16 12 AtmWgt= 54.9380463 54.9380463 54.9380463 54.9380463 54.9380463 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 NucSpn= 5 5 5 5 5 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= 33.0000000 33.0000000 33.0000000 33.0000000 33.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 3.4532000 3.4532000 3.4532000 3.4532000 3.4532000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 25.0000000 25.0000000 25.0000000 25.0000000 25.0000000 6.0000000 8.0000000 6.0000000 8.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 12 16 12 16 12 16 12 16 12 AtmWgt= 15.9949146 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 15.9949146 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 6.0000000 8.0000000 6.0000000 8.0000000 6.0000000 8.0000000 6.0000000 8.0000000 6.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 16 12 16 12 16 12 16 12 16 12 AtmWgt= 15.9949146 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 15.9949146 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 6.0000000 8.0000000 6.0000000 8.0000000 6.0000000 8.0000000 6.0000000 8.0000000 6.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 16 12 16 12 16 12 16 12 16 12 AtmWgt= 15.9949146 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 15.9949146 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 6.0000000 8.0000000 6.0000000 8.0000000 6.0000000 8.0000000 6.0000000 8.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 16 12 16 11 0 0 0 0 AtmWgt= 15.9949146 12.0000000 15.9949146 12.0000000 15.9949146 11.0093053 0.0000000 0.0000000 0.0000000 0.0000000 NucSpn= 0 0 0 0 0 3 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 4.0590000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.6886370 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 6.0000000 8.0000000 6.0000000 8.0000000 5.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 0 0 0 0 0 0 0 0 0 0 AtmWgt= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 0 0 0 0 0 0 0 0 0 0 AtmWgt= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 0 0 0 0 0 0 0 0 0 0 AtmWgt= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 0 0 0 0 0 0 0 0 0 0 AtmWgt= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 91 92 93 94 95 96 97 98 99 100 IAtWgt= 0 0 0 0 0 0 0 0 0 0 AtmWgt= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 101 102 103 104 105 106 107 108 109 110 IAtWgt= 0 0 0 0 0 0 0 0 0 0 AtmWgt= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 111 112 113 114 115 116 117 118 119 120 IAtWgt= 0 0 0 0 0 0 0 0 0 0 AtmWgt= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 121 122 123 124 125 126 127 128 129 130 IAtWgt= 0 0 0 0 0 0 0 0 0 0 AtmWgt= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 131 132 133 134 135 136 137 138 139 140 IAtWgt= 0 0 0 0 0 0 0 0 0 0 AtmWgt= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 141 142 143 144 145 146 147 148 149 150 IAtWgt= 0 0 0 0 0 0 0 0 0 0 AtmWgt= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 151 152 153 154 155 156 157 158 159 160 IAtWgt= 0 0 0 0 0 0 0 0 0 0 AtmWgt= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 161 162 163 164 165 166 167 168 169 170 IAtWgt= 0 0 0 0 0 0 0 0 0 0 AtmWgt= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 171 172 173 174 175 176 177 178 179 180 IAtWgt= 0 0 0 0 0 0 0 0 0 0 AtmWgt= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 181 182 183 184 185 186 187 188 189 190 IAtWgt= 0 0 0 0 0 0 0 0 0 0 AtmWgt= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 191 192 193 194 195 196 197 198 199 200 IAtWgt= 0 0 0 0 0 0 0 0 0 0 AtmWgt= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 201 202 203 204 205 206 207 208 209 210 IAtWgt= 0 0 0 0 0 0 0 0 0 0 AtmWgt= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 211 212 213 214 215 216 217 218 219 220 IAtWgt= 0 0 0 0 0 0 0 0 0 0 AtmWgt= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 221 222 223 224 225 226 227 228 229 230 IAtWgt= 0 0 0 0 0 0 0 0 0 0 AtmWgt= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 231 232 233 234 235 236 237 238 239 240 IAtWgt= 0 0 0 0 0 0 0 0 0 0 AtmWgt= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 241 242 243 244 245 246 IAtWgt= 0 0 0 0 0 0 AtmWgt= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NucSpn= 0 0 0 0 0 0 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Leave Link 101 at Mon Sep 1 08:18:49 2025, MaxMem= 60397977600 cpu: 1.6 elap: 0.2 (Enter /sob/g16/l202.exe) Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry C20BMn5O20(2-) Framework group C1[X(C20BMn5O20)] NumDoF: NAt= 46 NAtoms= 246 Deg. of freedom 0 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 2.367058 0.629659 -0.348891 2 25 0 -0.022054 2.302925 0.000192 3 25 0 -2.381648 0.586113 0.350355 4 25 0 -1.218523 -1.784851 -0.815729 5 25 0 1.256843 -1.766317 0.813264 6 6 0 2.175355 0.080667 -2.093762 7 8 0 2.261402 -0.219111 -3.207277 8 6 0 2.556396 1.145828 1.415272 9 8 0 2.782882 1.476274 2.503056 10 6 0 3.920558 -0.237535 -0.323197 11 8 0 4.975927 -0.729519 -0.360722 12 6 0 3.159136 2.088883 -0.993936 13 8 0 3.770357 2.964770 -1.459599 14 6 0 1.201581 3.580003 0.233763 15 8 0 1.904109 4.480153 0.467599 16 6 0 -0.211087 2.236939 1.829486 17 8 0 -0.316783 2.328472 2.979763 18 6 0 -1.271957 3.555122 -0.230161 19 8 0 -1.992718 4.441291 -0.461919 20 6 0 0.166366 2.244885 -1.829365 21 8 0 0.270905 2.340149 -2.979397 22 6 0 -2.178948 0.041348 2.095456 23 8 0 -2.259934 -0.259045 3.209250 24 6 0 -3.916707 -0.312616 0.323793 25 8 0 -4.962047 -0.825678 0.360682 26 6 0 -3.204309 2.027981 0.994978 27 8 0 -3.834505 2.890766 1.459944 28 6 0 -2.580439 1.099508 -1.413644 29 8 0 -2.813470 1.426600 -2.501113 30 6 0 -2.791922 -2.002248 -1.631055 31 8 0 -3.777760 -2.204744 -2.218113 32 6 0 -1.901336 -2.451607 0.766295 33 8 0 -2.385669 -2.961304 1.689687 34 6 0 -0.633632 -3.389569 -1.334203 35 8 0 -0.353270 -4.455336 -1.712447 36 6 0 -0.693466 -0.980298 -2.371699 37 8 0 -0.521009 -0.546000 -3.430441 38 6 0 1.955196 -2.419309 -0.767873 39 8 0 2.450623 -2.918247 -1.691082 40 6 0 0.704600 -3.383289 1.330379 41 8 0 0.445078 -4.454596 1.707439 42 6 0 2.832763 -1.950473 1.631548 43 8 0 3.821516 -2.131950 2.220516 44 6 0 0.710828 -0.974952 2.369165 45 8 0 0.526514 -0.546132 3.428056 46 5 0 0.005414 0.008333 -0.003649 47 0 0 -0.799429 0.965790 0.115633 48 0 0 -0.799429 0.965790 0.065925 49 0 0 -0.799429 0.965790 0.016218 50 0 0 -0.799429 0.965790 -0.033490 51 0 0 -0.799429 0.965790 -0.083197 52 0 0 -0.799429 0.965790 -0.132905 53 0 0 -0.799429 0.965790 -0.182612 54 0 0 -0.799429 0.965790 -0.232319 55 0 0 -0.799429 0.965790 -0.282027 56 0 0 -0.799429 0.965790 -0.331734 57 0 0 -0.799429 0.965790 -0.381442 58 0 0 -0.799429 0.965790 -0.431149 59 0 0 -0.799429 0.965790 -0.480857 60 0 0 -0.799429 0.965790 -0.530564 61 0 0 -0.799429 0.965790 -0.580271 62 0 0 -0.799429 0.965790 -0.629979 63 0 0 -0.799429 0.965790 -0.679686 64 0 0 -0.799429 0.965790 -0.729394 65 0 0 -0.799429 0.965790 -0.779101 66 0 0 -0.799429 0.965790 -0.828809 67 0 0 -0.799429 0.965790 -0.878516 68 0 0 -0.799429 0.965790 -0.928223 69 0 0 -0.799429 0.965790 -0.977931 70 0 0 -0.799429 0.965790 -1.027638 71 0 0 -0.799429 0.965790 -1.077346 72 0 0 -0.799429 0.965790 -1.127053 73 0 0 -0.799429 0.965790 -1.176761 74 0 0 -0.799429 0.965790 -1.226468 75 0 0 -0.799429 0.965790 -1.276176 76 0 0 -0.799429 0.965790 -1.325883 77 0 0 -0.799429 0.965790 -1.375590 78 0 0 -0.799429 0.965790 -1.425298 79 0 0 -0.799429 0.965790 -1.475005 80 0 0 -0.799429 0.965790 -1.524713 81 0 0 -0.799429 0.965790 -1.574420 82 0 0 -0.799429 0.965790 -1.624128 83 0 0 -0.799429 0.965790 -1.673835 84 0 0 -0.799429 0.965790 -1.723542 85 0 0 -0.799429 0.965790 -1.773250 86 0 0 -0.799429 0.965790 -1.822957 87 0 0 -0.799429 0.965790 -1.872665 88 0 0 -0.799429 0.965790 -1.922372 89 0 0 -0.799429 0.965790 -1.972080 90 0 0 -0.799429 0.965790 -2.021787 91 0 0 -0.799429 0.965790 -2.071495 92 0 0 -0.799429 0.965790 -2.121202 93 0 0 -0.799429 0.965790 -2.170909 94 0 0 -0.799429 0.965790 -2.220617 95 0 0 -0.799429 0.965790 -2.270324 96 0 0 -0.799429 0.965790 -2.320032 97 0 0 -0.799429 0.965790 -2.369739 98 0 0 -0.799429 0.965790 -2.419447 99 0 0 -0.799429 0.965790 -2.469154 100 0 0 -0.799429 0.965790 -2.518861 101 0 0 -0.799429 0.965790 -2.568569 102 0 0 -0.799429 0.965790 -2.618276 103 0 0 -0.799429 0.965790 -2.667984 104 0 0 -0.799429 0.965790 -2.717691 105 0 0 -0.799429 0.965790 -2.767399 106 0 0 -0.799429 0.965790 -2.817106 107 0 0 -0.799429 0.965790 -2.866813 108 0 0 -0.799429 0.965790 -2.916521 109 0 0 -0.799429 0.965790 -2.966228 110 0 0 -0.799429 0.965790 -3.015936 111 0 0 -0.799429 0.965790 -3.065643 112 0 0 -0.799429 0.965790 -3.115351 113 0 0 -0.799429 0.965790 -3.165058 114 0 0 -0.799429 0.965790 -3.214766 115 0 0 -0.799429 0.965790 -3.264473 116 0 0 -0.799429 0.965790 -3.314180 117 0 0 -0.799429 0.965790 -3.363888 118 0 0 -0.799429 0.965790 -3.413595 119 0 0 -0.799429 0.965790 -3.463303 120 0 0 -0.799429 0.965790 -3.513010 121 0 0 -0.799429 0.965790 -3.562718 122 0 0 -0.799429 0.965790 -3.612425 123 0 0 -0.799429 0.965790 -3.662132 124 0 0 -0.799429 0.965790 -3.711840 125 0 0 -0.799429 0.965790 -3.761547 126 0 0 -0.799429 0.965790 -3.811255 127 0 0 -0.799429 0.965790 -3.860962 128 0 0 -0.799429 0.965790 -3.910670 129 0 0 -0.799429 0.965790 -3.960377 130 0 0 -0.799429 0.965790 -4.010085 131 0 0 -0.799429 0.965790 -4.059792 132 0 0 -0.799429 0.965790 -4.109499 133 0 0 -0.799429 0.965790 -4.159207 134 0 0 -0.799429 0.965790 -4.208914 135 0 0 -0.799429 0.965790 -4.258622 136 0 0 -0.799429 0.965790 -4.308329 137 0 0 -0.799429 0.965790 -4.358037 138 0 0 -0.799429 0.965790 -4.407744 139 0 0 -0.799429 0.965790 -4.457451 140 0 0 -0.799429 0.965790 -4.507159 141 0 0 -0.799429 0.965790 -4.556866 142 0 0 -0.799429 0.965790 -4.606574 143 0 0 -0.799429 0.965790 -4.656281 144 0 0 -0.799429 0.965790 -4.705989 145 0 0 -0.799429 0.965790 -4.755696 146 0 0 -0.799429 0.965790 -4.805404 147 0 0 -0.799429 0.965790 -4.855111 148 0 0 -0.799429 0.965790 -4.904818 149 0 0 -0.799429 0.965790 -4.954526 150 0 0 -0.799429 0.965790 -5.004233 151 0 0 -0.799429 0.965790 -5.053941 152 0 0 -0.799429 0.965790 -5.103648 153 0 0 -0.799429 0.965790 -5.153356 154 0 0 -0.799429 0.965790 -5.203063 155 0 0 -0.799429 0.965790 -5.252770 156 0 0 -0.799429 0.965790 -5.302478 157 0 0 -0.799429 0.965790 -5.352185 158 0 0 -0.799429 0.965790 -5.401893 159 0 0 -0.799429 0.965790 -5.451600 160 0 0 -0.799429 0.965790 -5.501308 161 0 0 -0.799429 0.965790 -5.551015 162 0 0 -0.799429 0.965790 -5.600722 163 0 0 -0.799429 0.965790 -5.650430 164 0 0 -0.799429 0.965790 -5.700137 165 0 0 -0.799429 0.965790 -5.749845 166 0 0 -0.799429 0.965790 -5.799552 167 0 0 -0.799429 0.965790 -5.849260 168 0 0 -0.799429 0.965790 -5.898967 169 0 0 -0.799429 0.965790 -5.948675 170 0 0 -0.799429 0.965790 -5.998382 171 0 0 -0.799429 0.965790 -6.048089 172 0 0 -0.799429 0.965790 -6.097797 173 0 0 -0.799429 0.965790 -6.147504 174 0 0 -0.799429 0.965790 -6.197212 175 0 0 -0.799429 0.965790 -6.246919 176 0 0 -0.799429 0.965790 -6.296627 177 0 0 -0.799429 0.965790 -6.346334 178 0 0 -0.799429 0.965790 -6.396041 179 0 0 -0.799429 0.965790 -6.445749 180 0 0 -0.799429 0.965790 -6.495456 181 0 0 -0.799429 0.965790 -6.545164 182 0 0 -0.799429 0.965790 -6.594871 183 0 0 -0.799429 0.965790 -6.644579 184 0 0 -0.799429 0.965790 -6.694286 185 0 0 -0.799429 0.965790 -6.743994 186 0 0 -0.799429 0.965790 -6.793701 187 0 0 -0.799429 0.965790 -6.843408 188 0 0 -0.799429 0.965790 -6.893116 189 0 0 -0.799429 0.965790 -6.942823 190 0 0 -0.799429 0.965790 -6.992531 191 0 0 -0.799429 0.965790 -7.042238 192 0 0 -0.799429 0.965790 -7.091946 193 0 0 -0.799429 0.965790 -7.141653 194 0 0 -0.799429 0.965790 -7.191360 195 0 0 -0.799429 0.965790 -7.241068 196 0 0 -0.799429 0.965790 -7.290775 197 0 0 -0.799429 0.965790 -7.340483 198 0 0 -0.799429 0.965790 -7.390190 199 0 0 -0.799429 0.965790 -7.439898 200 0 0 -0.799429 0.965790 -7.489605 201 0 0 -0.799429 0.965790 -7.539312 202 0 0 -0.799429 0.965790 -7.589020 203 0 0 -0.799429 0.965790 -7.638727 204 0 0 -0.799429 0.965790 -7.688435 205 0 0 -0.799429 0.965790 -7.738142 206 0 0 -0.799429 0.965790 -7.787850 207 0 0 -0.799429 0.965790 -7.837557 208 0 0 -0.799429 0.965790 -7.887265 209 0 0 -0.799429 0.965790 -7.936972 210 0 0 -0.799429 0.965790 -7.986679 211 0 0 -0.799429 0.965790 -8.036387 212 0 0 -0.799429 0.965790 -8.086094 213 0 0 -0.799429 0.965790 -8.135802 214 0 0 -0.799429 0.965790 -8.185509 215 0 0 -0.799429 0.965790 -8.235217 216 0 0 -0.799429 0.965790 -8.284924 217 0 0 -0.799429 0.965790 -8.334631 218 0 0 -0.799429 0.965790 -8.384339 219 0 0 -0.799429 0.965790 -8.434046 220 0 0 -0.799429 0.965790 -8.483754 221 0 0 -0.799429 0.965790 -8.533461 222 0 0 -0.799429 0.965790 -8.583169 223 0 0 -0.799429 0.965790 -8.632876 224 0 0 -0.799429 0.965790 -8.682584 225 0 0 -0.799429 0.965790 -8.732291 226 0 0 -0.799429 0.965790 -8.781998 227 0 0 -0.799429 0.965790 -8.831706 228 0 0 -0.799429 0.965790 -8.881413 229 0 0 -0.799429 0.965790 -8.931121 230 0 0 -0.799429 0.965790 -8.980828 231 0 0 -0.799429 0.965790 -9.030536 232 0 0 -0.799429 0.965790 -9.080243 233 0 0 -0.799429 0.965790 -9.129950 234 0 0 -0.799429 0.965790 -9.179658 235 0 0 -0.799429 0.965790 -9.229365 236 0 0 -0.799429 0.965790 -9.279073 237 0 0 -0.799429 0.965790 -9.328780 238 0 0 -0.799429 0.965790 -9.378488 239 0 0 -0.799429 0.965790 -9.428195 240 0 0 -0.799429 0.965790 -9.477902 241 0 0 -0.799429 0.965790 -9.527610 242 0 0 -0.799429 0.965790 -9.577317 243 0 0 -0.799429 0.965790 -9.627025 244 0 0 -0.799429 0.965790 -9.676732 245 0 0 -0.799429 0.965790 -9.726440 246 0 0 -0.799429 0.965790 -9.776147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0810916 0.0756702 0.0595821 Leave Link 202 at Mon Sep 1 08:18:49 2025, MaxMem= 60397977600 cpu: 1.8 elap: 0.0 (Enter /sob/g16/l301.exe) General basis read from cards: (5D, 7F) Centers: 6 8 10 12 14 16 18 20 22 24 Centers: 26 28 30 32 34 36 38 40 42 44 Centers: 7 9 11 13 15 17 19 21 23 25 Centers: 27 29 31 33 35 37 39 41 43 45 Centers: 46 6-31+G(d,p) **** Centers: 1 2 3 4 5 SDD **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 25 15 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 18.5200000 226.43090200 0.00000000 2 8.3730000 30.35907200 0.00000000 P - F 2 18.9200000 142.15470500 0.00000000 2 8.0170000 21.53650900 0.00000000 D - F 2 22.7200000 -22.56811900 0.00000000 2 7.6400000 -1.20581000 0.00000000 2 25 15 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 18.5200000 226.43090200 0.00000000 2 8.3730000 30.35907200 0.00000000 P - F 2 18.9200000 142.15470500 0.00000000 2 8.0170000 21.53650900 0.00000000 D - F 2 22.7200000 -22.56811900 0.00000000 2 7.6400000 -1.20581000 0.00000000 3 25 15 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 18.5200000 226.43090200 0.00000000 2 8.3730000 30.35907200 0.00000000 P - F 2 18.9200000 142.15470500 0.00000000 2 8.0170000 21.53650900 0.00000000 D - F 2 22.7200000 -22.56811900 0.00000000 2 7.6400000 -1.20581000 0.00000000 4 25 15 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 18.5200000 226.43090200 0.00000000 2 8.3730000 30.35907200 0.00000000 P - F 2 18.9200000 142.15470500 0.00000000 2 8.0170000 21.53650900 0.00000000 D - F 2 22.7200000 -22.56811900 0.00000000 2 7.6400000 -1.20581000 0.00000000 5 25 15 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 18.5200000 226.43090200 0.00000000 2 8.3730000 30.35907200 0.00000000 P - F 2 18.9200000 142.15470500 0.00000000 2 8.0170000 21.53650900 0.00000000 D - F 2 22.7200000 -22.56811900 0.00000000 2 7.6400000 -1.20581000 0.00000000 6 6 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 8 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 8 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 8 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 8 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 8 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 8 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 8 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 8 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 8 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 8 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 8 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 8 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 8 No pseudopotential on this center. 46 5 No pseudopotential on this center. 47 0 No pseudopotential on this center. 48 0 No pseudopotential on this center. 49 0 No pseudopotential on this center. 50 0 No pseudopotential on this center. 51 0 No pseudopotential on this center. 52 0 No pseudopotential on this center. 53 0 No pseudopotential on this center. 54 0 No pseudopotential on this center. 55 0 No pseudopotential on this center. 56 0 No pseudopotential on this center. 57 0 No pseudopotential on this center. 58 0 No pseudopotential on this center. 59 0 No pseudopotential on this center. 60 0 No pseudopotential on this center. 61 0 No pseudopotential on this center. 62 0 No pseudopotential on this center. 63 0 No pseudopotential on this center. 64 0 No pseudopotential on this center. 65 0 No pseudopotential on this center. 66 0 No pseudopotential on this center. 67 0 No pseudopotential on this center. 68 0 No pseudopotential on this center. 69 0 No pseudopotential on this center. 70 0 No pseudopotential on this center. 71 0 No pseudopotential on this center. 72 0 No pseudopotential on this center. 73 0 No pseudopotential on this center. 74 0 No pseudopotential on this center. 75 0 No pseudopotential on this center. 76 0 No pseudopotential on this center. 77 0 No pseudopotential on this center. 78 0 No pseudopotential on this center. 79 0 No pseudopotential on this center. 80 0 No pseudopotential on this center. 81 0 No pseudopotential on this center. 82 0 No pseudopotential on this center. 83 0 No pseudopotential on this center. 84 0 No pseudopotential on this center. 85 0 No pseudopotential on this center. 86 0 No pseudopotential on this center. 87 0 No pseudopotential on this center. 88 0 No pseudopotential on this center. 89 0 No pseudopotential on this center. 90 0 No pseudopotential on this center. 91 0 No pseudopotential on this center. 92 0 No pseudopotential on this center. 93 0 No pseudopotential on this center. 94 0 No pseudopotential on this center. 95 0 No pseudopotential on this center. 96 0 No pseudopotential on this center. 97 0 No pseudopotential on this center. 98 0 No pseudopotential on this center. 99 0 No pseudopotential on this center. 100 0 No pseudopotential on this center. 101 0 No pseudopotential on this center. 102 0 No pseudopotential on this center. 103 0 No pseudopotential on this center. 104 0 No pseudopotential on this center. 105 0 No pseudopotential on this center. 106 0 No pseudopotential on this center. 107 0 No pseudopotential on this center. 108 0 No pseudopotential on this center. 109 0 No pseudopotential on this center. 110 0 No pseudopotential on this center. 111 0 No pseudopotential on this center. 112 0 No pseudopotential on this center. 113 0 No pseudopotential on this center. 114 0 No pseudopotential on this center. 115 0 No pseudopotential on this center. 116 0 No pseudopotential on this center. 117 0 No pseudopotential on this center. 118 0 No pseudopotential on this center. 119 0 No pseudopotential on this center. 120 0 No pseudopotential on this center. 121 0 No pseudopotential on this center. 122 0 No pseudopotential on this center. 123 0 No pseudopotential on this center. 124 0 No pseudopotential on this center. 125 0 No pseudopotential on this center. 126 0 No pseudopotential on this center. 127 0 No pseudopotential on this center. 128 0 No pseudopotential on this center. 129 0 No pseudopotential on this center. 130 0 No pseudopotential on this center. 131 0 No pseudopotential on this center. 132 0 No pseudopotential on this center. 133 0 No pseudopotential on this center. 134 0 No pseudopotential on this center. 135 0 No pseudopotential on this center. 136 0 No pseudopotential on this center. 137 0 No pseudopotential on this center. 138 0 No pseudopotential on this center. 139 0 No pseudopotential on this center. 140 0 No pseudopotential on this center. 141 0 No pseudopotential on this center. 142 0 No pseudopotential on this center. 143 0 No pseudopotential on this center. 144 0 No pseudopotential on this center. 145 0 No pseudopotential on this center. 146 0 No pseudopotential on this center. 147 0 No pseudopotential on this center. 148 0 No pseudopotential on this center. 149 0 No pseudopotential on this center. 150 0 No pseudopotential on this center. 151 0 No pseudopotential on this center. 152 0 No pseudopotential on this center. 153 0 No pseudopotential on this center. 154 0 No pseudopotential on this center. 155 0 No pseudopotential on this center. 156 0 No pseudopotential on this center. 157 0 No pseudopotential on this center. 158 0 No pseudopotential on this center. 159 0 No pseudopotential on this center. 160 0 No pseudopotential on this center. 161 0 No pseudopotential on this center. 162 0 No pseudopotential on this center. 163 0 No pseudopotential on this center. 164 0 No pseudopotential on this center. 165 0 No pseudopotential on this center. 166 0 No pseudopotential on this center. 167 0 No pseudopotential on this center. 168 0 No pseudopotential on this center. 169 0 No pseudopotential on this center. 170 0 No pseudopotential on this center. 171 0 No pseudopotential on this center. 172 0 No pseudopotential on this center. 173 0 No pseudopotential on this center. 174 0 No pseudopotential on this center. 175 0 No pseudopotential on this center. 176 0 No pseudopotential on this center. 177 0 No pseudopotential on this center. 178 0 No pseudopotential on this center. 179 0 No pseudopotential on this center. 180 0 No pseudopotential on this center. 181 0 No pseudopotential on this center. 182 0 No pseudopotential on this center. 183 0 No pseudopotential on this center. 184 0 No pseudopotential on this center. 185 0 No pseudopotential on this center. 186 0 No pseudopotential on this center. 187 0 No pseudopotential on this center. 188 0 No pseudopotential on this center. 189 0 No pseudopotential on this center. 190 0 No pseudopotential on this center. 191 0 No pseudopotential on this center. 192 0 No pseudopotential on this center. 193 0 No pseudopotential on this center. 194 0 No pseudopotential on this center. 195 0 No pseudopotential on this center. 196 0 No pseudopotential on this center. 197 0 No pseudopotential on this center. 198 0 No pseudopotential on this center. 199 0 No pseudopotential on this center. 200 0 No pseudopotential on this center. 201 0 No pseudopotential on this center. 202 0 No pseudopotential on this center. 203 0 No pseudopotential on this center. 204 0 No pseudopotential on this center. 205 0 No pseudopotential on this center. 206 0 No pseudopotential on this center. 207 0 No pseudopotential on this center. 208 0 No pseudopotential on this center. 209 0 No pseudopotential on this center. 210 0 No pseudopotential on this center. 211 0 No pseudopotential on this center. 212 0 No pseudopotential on this center. 213 0 No pseudopotential on this center. 214 0 No pseudopotential on this center. 215 0 No pseudopotential on this center. 216 0 No pseudopotential on this center. 217 0 No pseudopotential on this center. 218 0 No pseudopotential on this center. 219 0 No pseudopotential on this center. 220 0 No pseudopotential on this center. 221 0 No pseudopotential on this center. 222 0 No pseudopotential on this center. 223 0 No pseudopotential on this center. 224 0 No pseudopotential on this center. 225 0 No pseudopotential on this center. 226 0 No pseudopotential on this center. 227 0 No pseudopotential on this center. 228 0 No pseudopotential on this center. 229 0 No pseudopotential on this center. 230 0 No pseudopotential on this center. 231 0 No pseudopotential on this center. 232 0 No pseudopotential on this center. 233 0 No pseudopotential on this center. 234 0 No pseudopotential on this center. 235 0 No pseudopotential on this center. 236 0 No pseudopotential on this center. 237 0 No pseudopotential on this center. 238 0 No pseudopotential on this center. 239 0 No pseudopotential on this center. 240 0 No pseudopotential on this center. 241 0 No pseudopotential on this center. 242 0 No pseudopotential on this center. 243 0 No pseudopotential on this center. 244 0 No pseudopotential on this center. 245 0 No pseudopotential on this center. 246 0 No pseudopotential on this center. ====================================================================================================== Warning: center 47 has no basis functions! Warning: center 48 has no basis functions! Warning: center 49 has no basis functions! Warning: center 50 has no basis functions! Warning: center 51 has no basis functions! Warning: center 52 has no basis functions! Warning: center 53 has no basis functions! Warning: center 54 has no basis functions! Warning: center 55 has no basis functions! Warning: center 56 has no basis functions! Warning: center 57 has no basis functions! Warning: center 58 has no basis functions! Warning: center 59 has no basis functions! Warning: center 60 has no basis functions! Warning: center 61 has no basis functions! Warning: center 62 has no basis functions! Warning: center 63 has no basis functions! Warning: center 64 has no basis functions! Warning: center 65 has no basis functions! Warning: center 66 has no basis functions! Warning: center 67 has no basis functions! Warning: center 68 has no basis functions! Warning: center 69 has no basis functions! Warning: center 70 has no basis functions! Warning: center 71 has no basis functions! Warning: center 72 has no basis functions! Warning: center 73 has no basis functions! Warning: center 74 has no basis functions! Warning: center 75 has no basis functions! Warning: center 76 has no basis functions! Warning: center 77 has no basis functions! Warning: center 78 has no basis functions! Warning: center 79 has no basis functions! Warning: center 80 has no basis functions! Warning: center 81 has no basis functions! Warning: center 82 has no basis functions! Warning: center 83 has no basis functions! Warning: center 84 has no basis functions! Warning: center 85 has no basis functions! Warning: center 86 has no basis functions! Warning: center 87 has no basis functions! Warning: center 88 has no basis functions! Warning: center 89 has no basis functions! Warning: center 90 has no basis functions! Warning: center 91 has no basis functions! Warning: center 92 has no basis functions! Warning: center 93 has no basis functions! Warning: center 94 has no basis functions! Warning: center 95 has no basis functions! Warning: center 96 has no basis functions! Warning: center 97 has no basis functions! Warning: center 98 has no basis functions! Warning: center 99 has no basis functions! Warning: center 100 has no basis functions! Warning: center 101 has no basis functions! Warning: center 102 has no basis functions! Warning: center 103 has no basis functions! Warning: center 104 has no basis functions! Warning: center 105 has no basis functions! Warning: center 106 has no basis functions! Warning: center 107 has no basis functions! Warning: center 108 has no basis functions! Warning: center 109 has no basis functions! Warning: center 110 has no basis functions! Warning: center 111 has no basis functions! Warning: center 112 has no basis functions! Warning: center 113 has no basis functions! Warning: center 114 has no basis functions! Warning: center 115 has no basis functions! Warning: center 116 has no basis functions! Warning: center 117 has no basis functions! Warning: center 118 has no basis functions! Warning: center 119 has no basis functions! Warning: center 120 has no basis functions! Warning: center 121 has no basis functions! Warning: center 122 has no basis functions! Warning: center 123 has no basis functions! Warning: center 124 has no basis functions! Warning: center 125 has no basis functions! Warning: center 126 has no basis functions! Warning: center 127 has no basis functions! Warning: center 128 has no basis functions! Warning: center 129 has no basis functions! Warning: center 130 has no basis functions! Warning: center 131 has no basis functions! Warning: center 132 has no basis functions! Warning: center 133 has no basis functions! Warning: center 134 has no basis functions! Warning: center 135 has no basis functions! Warning: center 136 has no basis functions! Warning: center 137 has no basis functions! Warning: center 138 has no basis functions! Warning: center 139 has no basis functions! Warning: center 140 has no basis functions! Warning: center 141 has no basis functions! Warning: center 142 has no basis functions! Warning: center 143 has no basis functions! Warning: center 144 has no basis functions! Warning: center 145 has no basis functions! Warning: center 146 has no basis functions! Warning: center 147 has no basis functions! Warning: center 148 has no basis functions! Warning: center 149 has no basis functions! Warning: center 150 has no basis functions! Warning: center 151 has no basis functions! Warning: center 152 has no basis functions! Warning: center 153 has no basis functions! Warning: center 154 has no basis functions! Warning: center 155 has no basis functions! Warning: center 156 has no basis functions! Warning: center 157 has no basis functions! Warning: center 158 has no basis functions! Warning: center 159 has no basis functions! Warning: center 160 has no basis functions! Warning: center 161 has no basis functions! Warning: center 162 has no basis functions! Warning: center 163 has no basis functions! Warning: center 164 has no basis functions! Warning: center 165 has no basis functions! Warning: center 166 has no basis functions! Warning: center 167 has no basis functions! Warning: center 168 has no basis functions! Warning: center 169 has no basis functions! Warning: center 170 has no basis functions! Warning: center 171 has no basis functions! Warning: center 172 has no basis functions! Warning: center 173 has no basis functions! Warning: center 174 has no basis functions! Warning: center 175 has no basis functions! Warning: center 176 has no basis functions! Warning: center 177 has no basis functions! Warning: center 178 has no basis functions! Warning: center 179 has no basis functions! Warning: center 180 has no basis functions! Warning: center 181 has no basis functions! Warning: center 182 has no basis functions! Warning: center 183 has no basis functions! Warning: center 184 has no basis functions! Warning: center 185 has no basis functions! Warning: center 186 has no basis functions! Warning: center 187 has no basis functions! Warning: center 188 has no basis functions! Warning: center 189 has no basis functions! Warning: center 190 has no basis functions! Warning: center 191 has no basis functions! Warning: center 192 has no basis functions! Warning: center 193 has no basis functions! Warning: center 194 has no basis functions! Warning: center 195 has no basis functions! Warning: center 196 has no basis functions! Warning: center 197 has no basis functions! Warning: center 198 has no basis functions! Warning: center 199 has no basis functions! Warning: center 200 has no basis functions! Warning: center 201 has no basis functions! Warning: center 202 has no basis functions! Warning: center 203 has no basis functions! Warning: center 204 has no basis functions! Warning: center 205 has no basis functions! Warning: center 206 has no basis functions! Warning: center 207 has no basis functions! Warning: center 208 has no basis functions! Warning: center 209 has no basis functions! Warning: center 210 has no basis functions! Warning: center 211 has no basis functions! Warning: center 212 has no basis functions! Warning: center 213 has no basis functions! Warning: center 214 has no basis functions! Warning: center 215 has no basis functions! Warning: center 216 has no basis functions! Warning: center 217 has no basis functions! Warning: center 218 has no basis functions! Warning: center 219 has no basis functions! Warning: center 220 has no basis functions! Warning: center 221 has no basis functions! Warning: center 222 has no basis functions! Warning: center 223 has no basis functions! Warning: center 224 has no basis functions! Warning: center 225 has no basis functions! Warning: center 226 has no basis functions! Warning: center 227 has no basis functions! Warning: center 228 has no basis functions! Warning: center 229 has no basis functions! Warning: center 230 has no basis functions! Warning: center 231 has no basis functions! Warning: center 232 has no basis functions! Warning: center 233 has no basis functions! Warning: center 234 has no basis functions! Warning: center 235 has no basis functions! Warning: center 236 has no basis functions! Warning: center 237 has no basis functions! Warning: center 238 has no basis functions! Warning: center 239 has no basis functions! Warning: center 240 has no basis functions! Warning: center 241 has no basis functions! Warning: center 242 has no basis functions! Warning: center 243 has no basis functions! Warning: center 244 has no basis functions! Warning: center 245 has no basis functions! Warning: center 246 has no basis functions! Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 953 basis functions, 1687 primitive gaussians, 1024 cartesian basis functions 181 alpha electrons 181 beta electrons nuclear repulsion energy 7837.8676894460 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 246 NActive= 246 NUniq= 246 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 off. Leave Link 301 at Mon Sep 1 08:18:49 2025, MaxMem= 60397977600 cpu: 1.9 elap: 0.1 (Enter /sob/g16/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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39340 NPrTT= 182296 LenC2= 34110 LenP2D= 92738. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 953 RedAO= T EigKep= 1.33D-06 NBF= 953 NBsUse= 948 1.00D-06 EigRej= 3.65D-07 NBFU= 948 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1015 1015 1015 1015 1015 MxSgAt= 246 MxSgA2= 46. Leave Link 302 at Mon Sep 1 08:18:50 2025, MaxMem= 60397977600 cpu: 69.1 elap: 1.5 (Enter /sob/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Sep 1 08:18:51 2025, MaxMem= 60397977600 cpu: 4.0 elap: 0.2 (Enter /sob/g16/l308.exe) Leave Link 308 at Mon Sep 1 08:18:51 2025, MaxMem= 60397977600 cpu: 5.4 elap: 0.3 (Enter /sob/g16/l401.exe) ExpMin= 1.00D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 Symmetry not used in FoFCou. Harris En= -2813.46919396316 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Mon Sep 1 08:18:53 2025, MaxMem= 60397977600 cpu: 154.0 elap: 2.2 (Enter /sob/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 60397977600 LenX= 60395765050 LenY= 60394715450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 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=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 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 E= -2812.87220662814 DIIS: error= 1.55D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2812.87220662814 IErMin= 1 ErrMin= 1.55D-02 ErrMax= 1.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-01 BMatP= 7.82D-01 IDIUse=3 WtCom= 8.45D-01 WtEn= 1.55D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.188 Goal= None Shift= 0.000 GapD= 0.188 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.96D+00 MaxDP=4.64D+02 OVMax= 9.98D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 4.73D-01 CP: 3.00D+00 E= -2811.70796816975 Delta-E= 1.164238458388 Rises=F Damp=T DIIS: error= 2.98D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2812.87220662814 IErMin= 1 ErrMin= 1.55D-02 ErrMax= 2.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D+00 BMatP= 7.82D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.793D+00 0.207D+00 Coeff: 0.793D+00 0.207D+00 Gap= -0.025 Goal= None Shift= 0.000 RMSDP=4.89D-01 MaxDP=1.16D+02 DE= 1.16D+00 OVMax= 9.89D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.49D-02 CP: 1.01D+00 3.39D-03 E= -2812.52217776245 Delta-E= -0.814209592692 Rises=F Damp=F DIIS: error= 2.52D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -2812.87220662814 IErMin= 1 ErrMin= 1.55D-02 ErrMax= 2.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D+00 BMatP= 7.82D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.579D+00 0.000D+00 0.421D+00 Coeff: 0.579D+00 0.000D+00 0.421D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=1.84D-02 MaxDP=6.11D+00 DE=-8.14D-01 OVMax= 2.76D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 6.38D-03 CP: 7.82D-01 -1.04D-03 1.98D-01 E= -2813.28561598816 Delta-E= -0.763438225715 Rises=F Damp=F DIIS: error= 1.80D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2813.28561598816 IErMin= 1 ErrMin= 1.55D-02 ErrMax= 1.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-01 BMatP= 7.82D-01 IDIUse=3 WtCom= 8.20D-01 WtEn= 1.80D-01 Coeff-Com: 0.277D+00 0.525D-01 0.327D+00 0.343D+00 Coeff-En: 0.000D+00 0.000D+00 0.286D+00 0.714D+00 Coeff: 0.227D+00 0.431D-01 0.320D+00 0.410D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.65D-03 MaxDP=5.65D-01 DE=-7.63D-01 OVMax= 1.89D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 2.47D-03 CP: 7.83D-01 -1.06D-03 2.25D-01 8.67D-01 E= -2812.87507271528 Delta-E= 0.410543272885 Rises=F Damp=F DIIS: error= 3.14D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -2813.28561598816 IErMin= 1 ErrMin= 1.55D-02 ErrMax= 3.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D+00 BMatP= 5.96D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 7 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.137D+00 0.590D+00 0.273D+00 Coeff: 0.000D+00 0.000D+00 0.137D+00 0.590D+00 0.273D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.18D-03 MaxDP=1.97D+00 DE= 4.11D-01 OVMax= 2.39D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 3.39D-03 CP: 8.46D-01 5.47D-04 4.19D-01 5.54D-01 4.48D-01 E= -2812.35155925381 Delta-E= 0.523513461469 Rises=F Damp=F DIIS: error= 3.67D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 4 EnMin= -2813.28561598816 IErMin= 1 ErrMin= 1.55D-02 ErrMax= 3.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D+00 BMatP= 5.96D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.535D+00 0.297D+00 0.168D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.535D+00 0.297D+00 0.168D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=2.48D-03 MaxDP=5.44D-01 DE= 5.24D-01 OVMax= 1.32D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 1.98D-03 CP: 8.29D-01 8.33D-04 4.01D-01 6.03D-01 6.77D-01 CP: 7.28D-01 E= -2813.45680966037 Delta-E= -1.105250406565 Rises=F Damp=F DIIS: error= 1.12D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2813.45680966037 IErMin= 7 ErrMin= 1.12D-02 ErrMax= 1.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-01 BMatP= 5.96D-01 IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01 EnCoef did 2 forward-backward iterations Coeff-Com: -0.526D-02 0.242D-01-0.552D-01 0.371D+00 0.202D+00 0.144D+00 Coeff-Com: 0.320D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.377D+00 0.175D+00 0.971D-01 Coeff-En: 0.351D+00 Coeff: -0.467D-02 0.215D-01-0.490D-01 0.372D+00 0.199D+00 0.138D+00 Coeff: 0.324D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.38D-03 MaxDP=8.95D-01 DE=-1.11D+00 OVMax= 8.56D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 4.76D-04 CP: 8.02D-01 -4.39D-04 2.78D-01 8.07D-01 5.11D-01 CP: 3.74D-01 3.17D-01 E= -2813.61949925802 Delta-E= -0.162689597651 Rises=F Damp=F DIIS: error= 1.13D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2813.61949925802 IErMin= 8 ErrMin= 1.13D-03 ErrMax= 1.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-03 BMatP= 1.96D-01 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02 Coeff-Com: -0.266D-01 0.307D-01-0.549D-01 0.166D+00 0.939D-01 0.565D-01 Coeff-Com: 0.203D+00 0.531D+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: -0.263D-01 0.304D-01-0.543D-01 0.164D+00 0.928D-01 0.558D-01 Coeff: 0.201D+00 0.536D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=6.32D-04 MaxDP=2.44D-01 DE=-1.63D-01 OVMax= 1.64D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 3.37D-04 CP: 7.93D-01 -5.06D-04 2.65D-01 8.10D-01 5.19D-01 CP: 3.61D-01 3.19D-01 6.07D-01 E= -2813.61603067270 Delta-E= 0.003468585326 Rises=F Damp=F DIIS: error= 2.69D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2813.61949925802 IErMin= 8 ErrMin= 1.13D-03 ErrMax= 2.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-02 BMatP= 4.17D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02 Coeff-Com: -0.226D-01 0.233D-01-0.377D-01 0.104D+00 0.636D-01 0.365D-01 Coeff-Com: 0.139D+00 0.523D+00 0.171D+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 0.652D+00 0.348D+00 Coeff: -0.223D-01 0.230D-01-0.373D-01 0.103D+00 0.629D-01 0.361D-01 Coeff: 0.137D+00 0.525D+00 0.173D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.12D-04 MaxDP=2.19D-02 DE= 3.47D-03 OVMax= 1.67D-02 Cycle 10 Pass 1 IDiag 1: RMSU= 1.75D-04 CP: 7.93D-01 -4.90D-04 2.66D-01 8.12D-01 5.11D-01 CP: 3.73D-01 3.36D-01 6.09D-01 6.97D-01 E= -2813.62026673886 Delta-E= -0.004236066159 Rises=F Damp=F DIIS: error= 1.87D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2813.62026673886 IErMin= 8 ErrMin= 1.13D-03 ErrMax= 1.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-03 BMatP= 4.17D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02 EnCoef did 4 forward-backward iterations Coeff-Com: -0.889D-02 0.795D-02 0.417D-02-0.668D-02 0.649D-02 0.882D-03 Coeff-Com: 0.732D-03 0.330D+00 0.279D+00 0.386D+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 0.313D+00 0.247D+00 0.440D+00 Coeff: -0.879D-02 0.786D-02 0.412D-02-0.661D-02 0.642D-02 0.872D-03 Coeff: 0.724D-03 0.330D+00 0.279D+00 0.387D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.98D-04 MaxDP=4.38D-02 DE=-4.24D-03 OVMax= 7.16D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 8.70D-05 CP: 7.94D-01 -4.73D-04 2.74D-01 8.06D-01 5.34D-01 CP: 3.90D-01 3.32D-01 6.69D-01 6.90D-01 5.94D-01 E= -2813.62250241376 Delta-E= -0.002235674909 Rises=F Damp=F DIIS: error= 3.06D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2813.62250241376 IErMin=11 ErrMin= 3.06D-04 ErrMax= 3.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 4.17D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: -0.503D-02 0.462D-02 0.687D-02-0.152D-01-0.133D-02-0.217D-02 Coeff-Com: -0.138D-01 0.187D+00 0.177D+00 0.268D+00 0.394D+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: -0.501D-02 0.461D-02 0.685D-02-0.152D-01-0.133D-02-0.217D-02 Coeff: -0.137D-01 0.186D+00 0.176D+00 0.267D+00 0.396D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=2.66D-02 DE=-2.24D-03 OVMax= 2.25D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 6.65D-05 CP: 7.94D-01 -4.78D-04 2.73D-01 8.06D-01 5.29D-01 CP: 3.77D-01 3.08D-01 7.45D-01 6.68D-01 5.16D-01 CP: 7.41D-01 E= -2813.62263547079 Delta-E= -0.000133057027 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2813.62263547079 IErMin=12 ErrMin= 1.46D-04 ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-05 BMatP= 1.78D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: -0.272D-02 0.280D-02 0.421D-02-0.937D-02-0.169D-02-0.128D-02 Coeff-Com: -0.931D-02 0.793D-01 0.747D-01 0.118D+00 0.216D+00 0.530D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.272D-02 0.279D-02 0.420D-02-0.936D-02-0.169D-02-0.128D-02 Coeff: -0.930D-02 0.792D-01 0.746D-01 0.118D+00 0.215D+00 0.530D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=1.50D-03 DE=-1.33D-04 OVMax= 1.35D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 7.94D-01 -4.77D-04 2.73D-01 8.06D-01 5.29D-01 CP: 3.79D-01 3.09D-01 7.41D-01 6.76D-01 5.29D-01 CP: 7.65D-01 1.01D+00 E= -2813.62261701181 Delta-E= 0.000018458986 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2813.62263547079 IErMin=12 ErrMin= 1.46D-04 ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-05 BMatP= 3.11D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: -0.122D-02 0.155D-02 0.226D-02-0.507D-02-0.163D-02-0.539D-03 Coeff-Com: -0.569D-02 0.119D-01 0.994D-02 0.217D-01 0.877D-01 0.709D+00 Coeff-Com: 0.170D+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 0.708D+00 Coeff-En: 0.292D+00 Coeff: -0.122D-02 0.155D-02 0.226D-02-0.506D-02-0.163D-02-0.538D-03 Coeff: -0.568D-02 0.119D-01 0.993D-02 0.217D-01 0.876D-01 0.709D+00 Coeff: 0.170D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=1.11D-03 DE= 1.85D-05 OVMax= 1.15D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 8.33D-06 CP: 7.94D-01 -4.75D-04 2.74D-01 8.06D-01 5.29D-01 CP: 3.80D-01 3.09D-01 7.39D-01 6.81D-01 5.39D-01 CP: 7.83D-01 1.04D+00 4.93D-01 E= -2813.62265167097 Delta-E= -0.000034659162 Rises=F Damp=F DIIS: error= 5.18D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2813.62265167097 IErMin=14 ErrMin= 5.18D-05 ErrMax= 5.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-06 BMatP= 3.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-03 0.539D-03 0.655D-03-0.152D-02-0.851D-03 0.193D-03 Coeff-Com: -0.184D-02-0.171D-01-0.185D-01-0.234D-01 0.166D-02 0.420D+00 Coeff-Com: 0.142D+00 0.499D+00 Coeff: -0.306D-03 0.539D-03 0.655D-03-0.152D-02-0.851D-03 0.193D-03 Coeff: -0.184D-02-0.171D-01-0.185D-01-0.234D-01 0.166D-02 0.420D+00 Coeff: 0.142D+00 0.499D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=9.67D-06 MaxDP=3.54D-03 DE=-3.47D-05 OVMax= 2.72D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 4.52D-06 CP: 7.94D-01 -4.74D-04 2.74D-01 8.06D-01 5.29D-01 CP: 3.80D-01 3.07D-01 7.45D-01 6.83D-01 5.41D-01 CP: 8.01D-01 1.12D+00 4.48D-01 6.94D-01 E= -2813.62265489741 Delta-E= -0.000003226440 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2813.62265489741 IErMin=15 ErrMin= 2.65D-05 ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-07 BMatP= 5.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-04 0.149D-03-0.495D-04-0.159D-04-0.248D-03 0.291D-03 Coeff-Com: 0.210D-04-0.138D-01-0.146D-01-0.206D-01-0.180D-01 0.992D-01 Coeff-Com: 0.507D-01 0.317D+00 0.600D+00 Coeff: -0.577D-04 0.149D-03-0.495D-04-0.159D-04-0.248D-03 0.291D-03 Coeff: 0.210D-04-0.138D-01-0.146D-01-0.206D-01-0.180D-01 0.992D-01 Coeff: 0.507D-01 0.317D+00 0.600D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=4.01D-06 MaxDP=1.01D-03 DE=-3.23D-06 OVMax= 1.48D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 1.41D-06 CP: 7.94D-01 -4.74D-04 2.74D-01 8.05D-01 5.30D-01 CP: 3.81D-01 3.07D-01 7.46D-01 6.85D-01 5.43D-01 CP: 8.17D-01 1.14D+00 4.59D-01 7.16D-01 8.17D-01 E= -2813.62265553350 Delta-E= -0.000000636088 Rises=F Damp=F DIIS: error= 4.24D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2813.62265553350 IErMin=16 ErrMin= 4.24D-06 ErrMax= 4.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-08 BMatP= 8.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-04 0.511D-04-0.691D-04 0.963D-04-0.105D-03 0.211D-03 Coeff-Com: 0.986D-04-0.826D-02-0.862D-02-0.124D-01-0.124D-01 0.344D-01 Coeff-Com: 0.233D-01 0.177D+00 0.403D+00 0.404D+00 Coeff: -0.151D-04 0.511D-04-0.691D-04 0.963D-04-0.105D-03 0.211D-03 Coeff: 0.986D-04-0.826D-02-0.862D-02-0.124D-01-0.124D-01 0.344D-01 Coeff: 0.233D-01 0.177D+00 0.403D+00 0.404D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=3.25D-04 DE=-6.36D-07 OVMax= 6.00D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 7.66D-07 CP: 7.94D-01 -4.74D-04 2.74D-01 8.05D-01 5.30D-01 CP: 3.81D-01 3.07D-01 7.46D-01 6.86D-01 5.44D-01 CP: 8.20D-01 1.15D+00 4.79D-01 7.44D-01 7.74D-01 CP: 8.51D-01 E= -2813.62265550930 Delta-E= 0.000000024200 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -2813.62265553350 IErMin=16 ErrMin= 4.24D-06 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 5.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.791D-06 0.107D-04-0.594D-04 0.116D-03-0.409D-04 0.150D-03 Coeff-Com: 0.902D-04-0.492D-02-0.504D-02-0.737D-02-0.829D-02 0.636D-02 Coeff-Com: 0.994D-02 0.980D-01 0.265D+00 0.484D+00 0.162D+00 Coeff: 0.791D-06 0.107D-04-0.594D-04 0.116D-03-0.409D-04 0.150D-03 Coeff: 0.902D-04-0.492D-02-0.504D-02-0.737D-02-0.829D-02 0.636D-02 Coeff: 0.994D-02 0.980D-01 0.265D+00 0.484D+00 0.162D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=6.63D-07 MaxDP=1.70D-04 DE= 2.42D-08 OVMax= 4.30D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 4.50D-07 CP: 7.94D-01 -4.74D-04 2.74D-01 8.05D-01 5.30D-01 CP: 3.81D-01 3.07D-01 7.46D-01 6.86D-01 5.44D-01 CP: 8.22D-01 1.15D+00 4.80D-01 7.61D-01 7.62D-01 CP: 8.72D-01 6.41D-01 E= -2813.62265557129 Delta-E= -0.000000061997 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -2813.62265557129 IErMin=18 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-09 BMatP= 5.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-05-0.156D-05-0.116D-04 0.630D-04 0.107D-04 0.179D-04 Coeff-Com: 0.141D-05 0.791D-04 0.160D-03 0.188D-03-0.712D-03-0.127D-01 Coeff-Com: -0.334D-02-0.518D-02 0.316D-01 0.232D+00 0.153D+00 0.605D+00 Coeff: 0.255D-05-0.156D-05-0.116D-04 0.630D-04 0.107D-04 0.179D-04 Coeff: 0.141D-05 0.791D-04 0.160D-03 0.188D-03-0.712D-03-0.127D-01 Coeff: -0.334D-02-0.518D-02 0.316D-01 0.232D+00 0.153D+00 0.605D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=5.50D-07 MaxDP=1.42D-04 DE=-6.20D-08 OVMax= 2.49D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 3.02D-07 CP: 7.94D-01 -4.74D-04 2.74D-01 8.05D-01 5.30D-01 CP: 3.81D-01 3.07D-01 7.46D-01 6.86D-01 5.45D-01 CP: 8.22D-01 1.15D+00 4.77D-01 7.53D-01 8.03D-01 CP: 9.47D-01 5.69D-01 7.36D-01 E= -2813.62265557597 Delta-E= -0.000000004682 Rises=F Damp=F DIIS: error= 6.99D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -2813.62265557597 IErMin=19 ErrMin= 6.99D-07 ErrMax= 6.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 4.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.811D-08-0.253D-06 0.183D-06 0.296D-04 0.163D-04-0.229D-04 Coeff-Com: 0.217D-05 0.111D-02 0.116D-02 0.166D-02 0.116D-02-0.102D-01 Coeff-Com: -0.449D-02-0.237D-01-0.297D-01 0.492D-01 0.640D-01 0.388D+00 Coeff-Com: 0.561D+00 Coeff: -0.811D-08-0.253D-06 0.183D-06 0.296D-04 0.163D-04-0.229D-04 Coeff: 0.217D-05 0.111D-02 0.116D-02 0.166D-02 0.116D-02-0.102D-01 Coeff: -0.449D-02-0.237D-01-0.297D-01 0.492D-01 0.640D-01 0.388D+00 Coeff: 0.561D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.84D-07 MaxDP=3.86D-05 DE=-4.68D-09 OVMax= 1.26D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 2.06D-07 CP: 7.94D-01 -4.74D-04 2.74D-01 8.05D-01 5.30D-01 CP: 3.81D-01 3.07D-01 7.46D-01 6.86D-01 5.45D-01 CP: 8.22D-01 1.15D+00 4.77D-01 7.53D-01 8.05D-01 CP: 9.66D-01 7.02D-01 9.38D-01 6.92D-01 E= -2813.62265557682 Delta-E= -0.000000000844 Rises=F Damp=F DIIS: error= 2.95D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2813.62265557682 IErMin=20 ErrMin= 2.95D-07 ErrMax= 2.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-10 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.597D-06-0.308D-05 0.180D-05 0.246D-05 0.869D-05-0.222D-04 Coeff-Com: 0.145D-04 0.709D-03 0.695D-03 0.103D-02 0.101D-02-0.191D-02 Coeff-Com: -0.172D-02-0.148D-01-0.330D-01-0.585D-01-0.126D-01 0.600D-01 Coeff-Com: 0.451D+00 0.608D+00 Coeff: 0.597D-06-0.308D-05 0.180D-05 0.246D-05 0.869D-05-0.222D-04 Coeff: 0.145D-04 0.709D-03 0.695D-03 0.103D-02 0.101D-02-0.191D-02 Coeff: -0.172D-02-0.148D-01-0.330D-01-0.585D-01-0.126D-01 0.600D-01 Coeff: 0.451D+00 0.608D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=1.50D-05 DE=-8.44D-10 OVMax= 9.80D-06 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -2813.62265557702 Delta-E= -0.000000000198 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2813.62265557702 IErMin=20 ErrMin= 1.52D-07 ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-11 BMatP= 3.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.841D-06 0.127D-05-0.701D-05 0.245D-05-0.103D-04 0.794D-05 Coeff-Com: 0.228D-03 0.202D-03 0.325D-03 0.469D-03 0.123D-02-0.689D-04 Coeff-Com: -0.395D-02-0.149D-01-0.475D-01-0.209D-01-0.392D-01 0.170D+00 Coeff-Com: 0.392D+00 0.563D+00 Coeff: -0.841D-06 0.127D-05-0.701D-05 0.245D-05-0.103D-04 0.794D-05 Coeff: 0.228D-03 0.202D-03 0.325D-03 0.469D-03 0.123D-02-0.689D-04 Coeff: -0.395D-02-0.149D-01-0.475D-01-0.209D-01-0.392D-01 0.170D+00 Coeff: 0.392D+00 0.563D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=7.47D-08 MaxDP=8.95D-06 DE=-1.98D-10 OVMax= 3.73D-06 Cycle 22 Pass 1 IDiag 1: RMSU= 7.42D-08 CP: 1.00D+00 E= -2813.62265557724 Delta-E= -0.000000000222 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2813.62265557724 IErMin=20 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-11 BMatP= 5.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.737D-07-0.120D-06-0.454D-05 0.660D-06 0.105D-05-0.638D-04 Coeff-Com: -0.691D-04-0.880D-04-0.104D-04 0.756D-03 0.318D-03 0.155D-02 Coeff-Com: -0.430D-03-0.105D-01-0.878D-02-0.449D-01-0.423D-01 0.811D-01 Coeff-Com: 0.440D+00 0.584D+00 Coeff: 0.737D-07-0.120D-06-0.454D-05 0.660D-06 0.105D-05-0.638D-04 Coeff: -0.691D-04-0.880D-04-0.104D-04 0.756D-03 0.318D-03 0.155D-02 Coeff: -0.430D-03-0.105D-01-0.878D-02-0.449D-01-0.423D-01 0.811D-01 Coeff: 0.440D+00 0.584D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=4.48D-08 MaxDP=1.68D-05 DE=-2.22D-10 OVMax= 2.25D-06 Cycle 23 Pass 1 IDiag 1: RMSU= 3.57D-08 CP: 1.00D+00 7.34D-01 E= -2813.62265557729 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 3.22D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2813.62265557729 IErMin=20 ErrMin= 3.22D-08 ErrMax= 3.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-12 BMatP= 3.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.820D-07-0.304D-05-0.651D-07-0.999D-06-0.382D-04-0.369D-04 Coeff-Com: -0.474D-04-0.175D-04 0.273D-03 0.135D-03 0.767D-03-0.223D-03 Coeff-Com: -0.363D-02-0.386D-02-0.229D-01-0.347D-01 0.212D-01 0.209D+00 Coeff-Com: 0.343D+00 0.491D+00 Coeff: 0.820D-07-0.304D-05-0.651D-07-0.999D-06-0.382D-04-0.369D-04 Coeff: -0.474D-04-0.175D-04 0.273D-03 0.135D-03 0.767D-03-0.223D-03 Coeff: -0.363D-02-0.386D-02-0.229D-01-0.347D-01 0.212D-01 0.209D+00 Coeff: 0.343D+00 0.491D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=1.86D-06 DE=-5.28D-11 OVMax= 5.47D-07 Cycle 24 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 7.56D-01 9.62D-01 E= -2813.62265557706 Delta-E= 0.000000000235 Rises=F Damp=F DIIS: error= 1.36D-08 at cycle 24 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -2813.62265557729 IErMin=20 ErrMin= 1.36D-08 ErrMax= 1.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-13 BMatP= 3.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.750D-06-0.162D-06-0.876D-06-0.724D-05-0.369D-05-0.663D-05 Coeff-Com: -0.129D-04-0.715D-04-0.109D-04 0.533D-04-0.373D-04 0.611D-03 Coeff-Com: -0.171D-03-0.341D-02-0.115D-01-0.543D-02 0.269D-01 0.760D-01 Coeff-Com: 0.279D+00 0.638D+00 Coeff: -0.750D-06-0.162D-06-0.876D-06-0.724D-05-0.369D-05-0.663D-05 Coeff: -0.129D-04-0.715D-04-0.109D-04 0.533D-04-0.373D-04 0.611D-03 Coeff: -0.171D-03-0.341D-02-0.115D-01-0.543D-02 0.269D-01 0.760D-01 Coeff: 0.279D+00 0.638D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=6.47D-09 MaxDP=1.25D-06 DE= 2.35D-10 OVMax= 2.84D-07 Cycle 25 Pass 1 IDiag 1: RMSU= 6.05D-09 CP: 1.00D+00 7.49D-01 9.98D-01 8.46D-01 E= -2813.62265557723 Delta-E= -0.000000000171 Rises=F Damp=F DIIS: error= 6.15D-09 at cycle 25 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -2813.62265557729 IErMin=20 ErrMin= 6.15D-09 ErrMax= 6.15D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 5.44D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-06-0.288D-06 0.546D-05 0.722D-05 0.800D-05-0.598D-05 Coeff-Com: -0.126D-03-0.453D-04-0.175D-03 0.278D-04 0.117D-02 0.782D-03 Coeff-Com: 0.327D-02 0.123D-02-0.860D-02-0.314D-01-0.287D-01 0.500D-01 Coeff-Com: 0.387D+00 0.625D+00 Coeff: 0.348D-06-0.288D-06 0.546D-05 0.722D-05 0.800D-05-0.598D-05 Coeff: -0.126D-03-0.453D-04-0.175D-03 0.278D-04 0.117D-02 0.782D-03 Coeff: 0.327D-02 0.123D-02-0.860D-02-0.314D-01-0.287D-01 0.500D-01 Coeff: 0.387D+00 0.625D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.92D-09 MaxDP=7.17D-07 DE=-1.71D-10 OVMax= 1.80D-07 SCF Done: E(RB3LYP) = -2813.62265558 A.U. after 25 cycles NFock= 25 Conv=0.29D-08 -V/T= 2.0993 KE= 2.559399361907D+03 PE=-2.231092557187D+04 EE= 9.100035864936D+03 Leave Link 502 at Mon Sep 1 08:22:28 2025, MaxMem= 60397977600 cpu: 18909.2 elap: 214.3 (Enter /sob/g16/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 948 NBasis= 953 NAE= 181 NBE= 181 NFC= 0 NFV= 0 NROrb= 948 NOA= 181 NOB= 181 NVA= 767 NVB= 767 **** Warning!!: The largest alpha MO coefficient is 0.19843282D+03 Leave Link 801 at Mon Sep 1 08:22:28 2025, MaxMem= 60397977600 cpu: 1.6 elap: 0.1 (Enter /sob/g16/l1002.exe) Minotr: Closed shell wavefunction. Direct CPHF calculation. Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 17085 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 60397977600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 96. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 246 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 39340 NPrTT= 182296 LenC2= 39341 LenP2D= 182296. LDataN: DoStor=T MaxTD1= 7 Len= 274 FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 4.63D-12 3.33D-08 XBig12= 6.97D+02 2.32D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.63D-12 3.33D-08 XBig12= 4.90D+00 6.65D-01. 3 vectors produced by pass 2 Test12= 4.63D-12 3.33D-08 XBig12= 9.64D-02 6.73D-02. 3 vectors produced by pass 3 Test12= 4.63D-12 3.33D-08 XBig12= 7.62D-04 5.33D-03. 3 vectors produced by pass 4 Test12= 4.63D-12 3.33D-08 XBig12= 8.30D-06 9.93D-04. 3 vectors produced by pass 5 Test12= 4.63D-12 3.33D-08 XBig12= 1.40D-07 1.15D-04. 3 vectors produced by pass 6 Test12= 4.63D-12 3.33D-08 XBig12= 1.44D-09 1.13D-05. 3 vectors produced by pass 7 Test12= 4.63D-12 3.33D-08 XBig12= 2.26D-11 1.17D-06. 3 vectors produced by pass 8 Test12= 4.63D-12 3.33D-08 XBig12= 2.85D-13 1.52D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 27 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 Mn Isotropic = -3528.3067 Anisotropy = 579.7084 XX= -3563.2583 YX= 96.5712 ZX= -190.9897 XY= 172.5002 YY= -3849.6560 ZY= -145.9896 XZ= 202.3084 YZ= -140.5340 ZZ= -3172.0057 Eigenvalues: -3927.3435 -3515.7421 -3141.8344 2 Mn Isotropic = -3451.6059 Anisotropy = 531.7293 XX= -3875.7712 YX= -6.1316 ZX= -127.4998 XY= -9.5430 YY= -3347.9891 ZY= -1.4742 XZ= -197.5936 YZ= -4.1275 ZZ= -3131.0574 Eigenvalues: -3909.8247 -3347.8733 -3097.1197 3 Mn Isotropic = -3536.7958 Anisotropy = 567.9920 XX= -3559.5474 YX= -90.7616 ZX= -194.4867 XY= -163.9790 YY= -3863.3181 ZY= 138.7107 XZ= 195.3811 YZ= 141.1124 ZZ= -3187.5220 Eigenvalues: -3933.0652 -3519.1877 -3158.1345 4 Mn Isotropic = -3484.8707 Anisotropy = 536.8715 XX= -3577.1116 YX= 93.7738 ZX= 244.6976 XY= 41.2388 YY= -3750.1049 ZY= 169.2253 XZ= -216.5922 YZ= -172.3282 ZZ= -3127.3956 Eigenvalues: -3773.3861 -3554.2696 -3126.9564 5 Mn Isotropic = -3488.7730 Anisotropy = 537.9502 XX= -3577.3630 YX= -88.0431 ZX= 253.2262 XY= -35.7530 YY= -3757.9346 ZY= -167.3766 XZ= -213.6844 YZ= 168.4559 ZZ= -3131.0213 Eigenvalues: -3777.1781 -3559.0013 -3130.1395 6 C Isotropic = -28.1209 Anisotropy = 441.7060 XX= -180.3462 YX= -14.8359 ZX= -33.5227 XY= -3.4090 YY= -136.1217 ZY= 109.1263 XZ= 0.3405 YZ= 122.8178 ZZ= 232.1051 Eigenvalues: -182.4558 -168.2568 266.3498 7 O Isotropic = -46.3635 Anisotropy = 650.8820 XX= -251.4715 YX= -1.7628 ZX= -18.2286 XY= 8.3768 YY= -225.8451 ZY= 169.4989 XZ= -2.5572 YZ= 177.9168 ZZ= 338.2260 Eigenvalues: -276.4997 -250.1487 387.5578 8 C Isotropic = -31.5727 Anisotropy = 444.3588 XX= -174.1279 YX= 17.1685 ZX= 69.3613 XY= 12.6055 YY= -137.9196 ZY= 114.3607 XZ= 66.5976 YZ= 124.3270 ZZ= 217.3295 Eigenvalues: -187.4066 -171.9779 264.6666 9 O Isotropic = -36.5560 Anisotropy = 587.8125 XX= -208.0922 YX= 38.1316 ZX= 84.5920 XY= 30.5288 YY= -198.0421 ZY= 147.6834 XZ= 82.3007 YZ= 162.3377 ZZ= 296.4663 Eigenvalues: -246.5913 -218.3957 355.3190 10 C Isotropic = -41.8005 Anisotropy = 445.6478 XX= 166.1223 YX= -181.0640 ZX= -5.8560 XY= -170.3647 YY= -91.2266 ZY= -4.3789 XZ= -8.9544 YZ= -1.7560 ZZ= -200.2973 Eigenvalues: -202.0617 -178.6379 255.2980 11 O Isotropic = -34.6331 Anisotropy = 623.6241 XX= 250.5231 YX= -252.1442 ZX= -15.2821 XY= -262.7704 YY= -127.8572 ZY= 11.0898 XZ= -2.7333 YZ= 11.9213 ZZ= -226.5651 Eigenvalues: -259.3440 -225.6715 381.1163 12 C Isotropic = -40.9015 Anisotropy = 446.9067 XX= -73.2082 YX= 170.5753 ZX= -86.4614 XY= 160.7534 YY= 84.9098 ZY= -130.9110 XZ= -86.1907 YZ= -144.9062 ZZ= -134.4060 Eigenvalues: -202.0406 -177.7001 257.0363 13 O Isotropic = -35.7353 Anisotropy = 628.3940 XX= -98.6683 YX= 246.6337 ZX= -122.2262 XY= 252.5559 YY= 131.9039 ZY= -182.8255 XZ= -114.8905 YZ= -185.5850 ZZ= -140.4417 Eigenvalues: -258.3283 -232.0717 383.1940 14 C Isotropic = -42.2382 Anisotropy = 444.3476 XX= -4.8250 YX= 195.8674 ZX= 47.4878 XY= 216.9161 YY= 68.3643 ZY= 58.6716 XZ= 47.1822 YZ= 57.3220 ZZ= -190.2539 Eigenvalues: -202.9043 -177.8038 253.9935 15 O Isotropic = -36.9181 Anisotropy = 602.0393 XX= -16.2824 YX= 294.9589 ZX= 64.1298 XY= 303.6400 YY= 103.2757 ZY= 76.7723 XZ= 52.9621 YZ= 70.4655 ZZ= -197.7475 Eigenvalues: -261.7544 -213.4412 364.4414 16 C Isotropic = -35.3503 Anisotropy = 419.4823 XX= -161.1317 YX= 1.7094 ZX= -28.8961 XY= 1.5908 YY= -184.6368 ZY= 24.6437 XZ= -49.6311 YZ= 12.3627 ZZ= 239.7178 Eigenvalues: -185.9721 -164.3833 244.3046 17 O Isotropic = -68.4212 Anisotropy = 532.0226 XX= -254.7723 YX= -29.5155 ZX= -20.3637 XY= -26.6147 YY= -232.6520 ZY= 26.1234 XZ= -59.3438 YZ= 18.8305 ZZ= 282.1606 Eigenvalues: -274.6562 -216.8680 286.2605 18 C Isotropic = -42.2983 Anisotropy = 444.1138 XX= 3.6197 YX= -197.0681 ZX= 48.1048 XY= -218.3965 YY= 60.0568 ZY= -56.9762 XZ= 47.7871 YZ= -55.5774 ZZ= -190.5716 Eigenvalues: -202.9024 -177.7701 253.7775 19 O Isotropic = -37.3011 Anisotropy = 601.0594 XX= -4.7456 YX= -296.9652 ZX= 64.6872 XY= -305.9497 YY= 90.7213 ZY= -74.5836 XZ= 52.8073 YZ= -68.0382 ZZ= -197.8791 Eigenvalues: -262.2789 -213.0297 363.4052 20 C Isotropic = -35.2765 Anisotropy = 419.7089 XX= -161.0565 YX= -1.2759 ZX= -28.4836 XY= -0.8300 YY= -184.6497 ZY= -25.9715 XZ= -49.2401 YZ= -14.1703 ZZ= 239.8766 Eigenvalues: -185.9848 -164.3742 244.5294 21 O Isotropic = -67.9313 Anisotropy = 534.0318 XX= -255.9765 YX= 28.1147 ZX= -19.5613 XY= 25.5310 YY= -231.7582 ZY= -26.9576 XZ= -59.2452 YZ= -20.9925 ZZ= 283.9407 Eigenvalues: -274.0602 -217.8237 288.0899 22 C Isotropic = -28.0501 Anisotropy = 442.2746 XX= -180.8162 YX= 13.9930 ZX= -31.7940 XY= 2.5340 YY= -136.0492 ZY= -109.5233 XZ= 2.6828 YZ= -122.6197 ZZ= 232.7153 Eigenvalues: -182.5759 -168.3739 266.7997 23 O Isotropic = -46.0843 Anisotropy = 652.1085 XX= -251.2433 YX= 1.1508 ZX= -15.3076 XY= -8.9743 YY= -226.6493 ZY= -169.1677 XZ= 0.8396 YZ= -177.9518 ZZ= 339.6396 Eigenvalues: -276.8921 -250.0155 388.6547 24 C Isotropic = -41.8633 Anisotropy = 445.8067 XX= 158.8221 YX= 186.1074 ZX= -5.7036 XY= 175.7196 YY= -84.0024 ZY= 4.3492 XZ= -8.7391 YZ= 1.7003 ZZ= -200.4096 Eigenvalues: -202.1598 -178.7712 255.3412 25 O Isotropic = -34.6924 Anisotropy = 624.4898 XX= 240.2042 YX= 259.7155 ZX= -14.7096 XY= 270.8102 YY= -117.1150 ZY= -11.2445 XZ= -2.2198 YZ= -11.6692 ZZ= -227.1664 Eigenvalues: -259.4497 -226.2616 381.6342 26 C Isotropic = -40.9242 Anisotropy = 446.9878 XX= -66.1914 YX= -173.6626 ZX= -89.0881 XY= -164.2555 YY= 77.9099 ZY= 129.0302 XZ= -89.2328 YZ= 142.9398 ZZ= -134.4910 Eigenvalues: -202.0305 -177.8097 257.0677 27 O Isotropic = -35.6479 Anisotropy = 629.2773 XX= -87.9884 YX= -250.9933 ZX= -125.9067 XY= -257.7484 YY= 121.6933 ZY= 180.3736 XZ= -119.3395 YZ= 183.8305 ZZ= -140.6486 Eigenvalues: -258.2886 -232.5254 383.8703 28 C Isotropic = -31.4516 Anisotropy = 444.8223 XX= -173.5476 YX= -17.9292 ZX= 71.7178 XY= -13.4771 YY= -138.3462 ZY= -113.3829 XZ= 68.9948 YZ= -123.3534 ZZ= 217.5390 Eigenvalues: -187.4065 -172.0449 265.0967 29 O Isotropic = -36.0204 Anisotropy = 589.3218 XX= -206.6114 YX= -38.4767 ZX= 87.6990 XY= -30.8991 YY= -199.2509 ZY= -146.3510 XZ= 85.4388 YZ= -161.4227 ZZ= 297.8012 Eigenvalues: -246.7095 -218.2125 356.8608 30 C Isotropic = -41.5877 Anisotropy = 439.9054 XX= 136.7506 YX= 50.0966 ZX= 180.0185 XY= 54.6140 YY= -172.0981 ZY= 44.8696 XZ= 192.0638 YZ= 38.4440 ZZ= -89.4155 Eigenvalues: -200.2472 -176.1984 251.6826 31 O Isotropic = -40.3965 Anisotropy = 607.7512 XX= 206.5086 YX= 95.2891 ZX= 254.3420 XY= 86.1731 YY= -244.3001 ZY= 44.0791 XZ= 241.8061 YZ= 35.0337 ZZ= -83.3980 Eigenvalues: -263.2539 -222.7066 364.7710 32 C Isotropic = -34.4962 Anisotropy = 440.1791 XX= -110.7734 YX= 57.3833 ZX= -140.7111 XY= 64.3610 YY= -108.4383 ZY= -159.0681 XZ= -148.7463 YZ= -145.0791 ZZ= 115.7231 Eigenvalues: -192.0887 -170.3564 258.9565 33 O Isotropic = -40.4271 Anisotropy = 564.3437 XX= -142.9399 YX= 99.1160 ZX= -166.8684 XY= 99.7282 YY= -147.2879 ZY= -184.0156 XZ= -180.5026 YZ= -182.1206 ZZ= 168.9467 Eigenvalues: -245.4770 -211.6062 335.8021 34 C Isotropic = -41.7637 Anisotropy = 442.7789 XX= -147.0567 YX= -108.1569 ZX= -24.9502 XY= -115.3896 YY= 175.2272 ZY= 125.3065 XZ= -33.7156 YZ= 134.1623 ZZ= -153.4616 Eigenvalues: -201.9139 -176.7994 253.4222 35 O Isotropic = -37.0440 Anisotropy = 611.8531 XX= -212.1094 YX= -148.7400 ZX= -50.3551 XY= -155.2547 YY= 276.6089 ZY= 174.1648 XZ= -53.8235 YZ= 142.7331 ZZ= -175.6317 Eigenvalues: -256.8307 -225.1595 370.8580 36 C Isotropic = -25.1083 Anisotropy = 436.1545 XX= -153.8598 YX= 22.9662 ZX= -64.8705 XY= 25.3401 YY= -111.0669 ZY= -137.6309 XZ= -83.1221 YZ= -161.4150 ZZ= 189.6017 Eigenvalues: -176.7222 -164.2641 265.6613 37 O Isotropic = -48.9738 Anisotropy = 685.0856 XX= -242.9511 YX= 67.8451 ZX= -112.5755 XY= 59.8665 YY= -192.5230 ZY= -207.6884 XZ= -124.3362 YZ= -250.7044 ZZ= 288.5527 Eigenvalues: -293.8208 -260.8505 407.7499 38 C Isotropic = -34.4761 Anisotropy = 440.4750 XX= -108.0155 YX= -57.5766 ZX= -144.2383 XY= -64.6385 YY= -111.0095 ZY= 156.0968 XZ= -152.1036 YZ= 141.9426 ZZ= 115.5968 Eigenvalues: -192.0972 -170.5049 259.1739 39 O Isotropic = -40.0101 Anisotropy = 566.8441 XX= -138.7017 YX= -99.2434 ZX= -171.6994 XY= -100.0078 YY= -151.5342 ZY= 180.7066 XZ= -185.6740 YZ= 179.0103 ZZ= 170.2057 Eigenvalues: -245.7915 -212.1247 337.8860 40 C Isotropic = -41.6556 Anisotropy = 442.6242 XX= -151.2492 YX= 101.7034 ZX= -22.4581 XY= 108.8382 YY= 179.7972 ZY= -125.4152 XZ= -30.9822 YZ= -134.4535 ZZ= -153.5149 Eigenvalues: -201.6767 -176.7173 253.4271 41 O Isotropic = -37.0475 Anisotropy = 612.7927 XX= -217.7875 YX= 139.9182 ZX= -46.9422 XY= 145.5810 YY= 282.8079 ZY= -175.0423 XZ= -51.0127 YZ= -144.1746 ZZ= -176.1628 Eigenvalues: -256.9068 -225.7167 371.4810 42 C Isotropic = -41.5840 Anisotropy = 440.1519 XX= 138.2606 YX= -43.4943 ZX= 181.4614 XY= -47.8976 YY= -174.2653 ZY= -41.0617 XZ= 193.3440 YZ= -34.5212 ZZ= -88.7472 Eigenvalues: -200.3257 -176.2769 251.8506 43 O Isotropic = -40.3291 Anisotropy = 608.3598 XX= 209.5713 YX= -85.5966 ZX= 256.0088 XY= -76.1691 YY= -247.9468 ZY= -38.8462 XZ= 243.4351 YZ= -30.2699 ZZ= -82.6117 Eigenvalues: -263.1579 -223.0735 365.2442 44 C Isotropic = -25.0981 Anisotropy = 436.4428 XX= -152.5256 YX= -24.2313 ZX= -68.6260 XY= -26.5443 YY= -112.5294 ZY= 135.8093 XZ= -87.6229 YZ= 159.2231 ZZ= 189.7608 Eigenvalues: -176.7486 -164.4094 265.8638 45 O Isotropic = -48.8667 Anisotropy = 686.1626 XX= -239.7237 YX= -69.5710 ZX= -118.6612 XY= -61.4430 YY= -195.7657 ZY= 205.1667 XZ= -131.4356 YZ= 247.5646 ZZ= 288.8894 Eigenvalues: -294.0932 -261.0819 408.5751 46 B Isotropic = -152.9528 Anisotropy = 114.9956 XX= -170.7012 YX= 0.3807 ZX= 11.6814 XY= 0.7364 YY= -76.2926 ZY= 0.1291 XZ= -5.2980 YZ= -0.5428 ZZ= -211.8646 Eigenvalues: -212.1110 -170.4583 -76.2890 47 Bq Isotropic = 37.2181 Anisotropy = 48.7509 XX= 17.2825 YX= -5.8712 ZX= 5.6960 XY= -10.4639 YY= 25.8063 ZY= -1.9996 XZ= 9.6859 YZ= 6.4694 ZZ= 68.5654 Eigenvalues: 11.2831 30.6524 69.7187 48 Bq Isotropic = 36.8180 Anisotropy = 48.2155 XX= 17.2938 YX= -5.4615 ZX= 5.0224 XY= -10.2255 YY= 25.1663 ZY= -1.8082 XZ= 8.7547 YZ= 6.7985 ZZ= 67.9939 Eigenvalues: 11.5410 29.9514 68.9617 49 Bq Isotropic = 36.2774 Anisotropy = 47.3201 XX= 17.2998 YX= -4.9656 ZX= 4.2468 XY= -9.8536 YY= 24.4972 ZY= -1.6235 XZ= 7.7196 YZ= 7.0648 ZZ= 67.0352 Eigenvalues: 11.8909 29.1171 67.8241 50 Bq Isotropic = 35.6050 Anisotropy = 46.0909 XX= 17.2982 YX= -4.3954 ZX= 3.3846 XY= -9.3556 YY= 23.8114 ZY= -1.4416 XZ= 6.6104 YZ= 7.2624 ZZ= 65.7055 Eigenvalues: 12.3214 28.1614 66.3323 51 Bq Isotropic = 34.8124 Anisotropy = 44.5624 XX= 17.2864 YX= -3.7640 ZX= 2.4543 XY= -8.7426 YY= 23.1205 ZY= -1.2587 XZ= 5.4586 YZ= 7.3874 ZZ= 64.0301 Eigenvalues: 12.8182 27.0983 64.5206 52 Bq Isotropic = 33.9127 Anisotropy = 42.7755 XX= 17.2615 YX= -3.0856 ZX= 1.4756 XY= -8.0281 YY= 22.4348 ZY= -1.0711 XZ= 4.2962 YZ= 7.4380 ZZ= 62.0418 Eigenvalues: 13.3651 25.9433 62.4297 53 Bq Isotropic = 32.9208 Anisotropy = 40.7764 XX= 17.2204 YX= -2.3743 ZX= 0.4693 XY= -7.2282 YY= 21.7624 ZY= -0.8750 XZ= 3.1537 YZ= 7.4150 ZZ= 59.7797 Eigenvalues: 13.9439 24.7136 60.1051 54 Bq Isotropic = 31.8524 Anisotropy = 38.6137 XX= 17.1598 YX= -1.6441 ZX= -0.5440 XY= -6.3606 YY= 21.1098 ZY= -0.6673 XZ= 2.0589 YZ= 7.3211 ZZ= 57.2877 Eigenvalues: 14.5349 23.4275 57.5949 55 Bq Isotropic = 30.7232 Anisotropy = 36.3371 XX= 17.0762 YX= -0.9081 ZX= -1.5446 XY= -5.4438 YY= 20.4810 ZY= -0.4451 XZ= 1.0356 YZ= 7.1610 ZZ= 54.6123 Eigenvalues: 15.1158 22.1058 54.9479 56 Bq Isotropic = 29.5485 Anisotropy = 33.9951 XX= 16.9661 YX= -0.1782 ZX= -2.5146 XY= -4.4964 YY= 19.8781 ZY= -0.2062 XZ= 0.1031 YZ= 6.9410 ZZ= 51.8013 Eigenvalues: 15.6584 20.7752 52.2119 57 Bq Isotropic = 28.3430 Anisotropy = 31.6333 XX= 16.8261 YX= 0.5348 ZX= -3.4380 XY= -3.5365 YY= 19.3011 ZY= 0.0511 XZ= -0.7250 YZ= 6.6685 ZZ= 48.9017 Eigenvalues: 16.1113 19.4857 49.4318 58 Bq Isotropic = 27.1198 Anisotropy = 29.2932 XX= 16.6529 YX= 1.2219 ZX= -4.3014 XY= -2.5811 YY= 18.7483 ZY= 0.3280 XZ= -1.4396 YZ= 6.3519 ZZ= 45.9581 Eigenvalues: 16.3133 18.3974 46.6486 59 Bq Isotropic = 25.8906 Anisotropy = 27.0109 XX= 16.4435 YX= 1.8756 ZX= -5.0942 XY= -1.6455 YY= 18.2169 ZY= 0.6246 XZ= -2.0373 YZ= 5.9997 ZZ= 43.0114 Eigenvalues: 15.8241 17.9498 43.8979 60 Bq Isotropic = 24.6655 Anisotropy = 24.8168 XX= 16.1955 YX= 2.4899 ZX= -5.8084 XY= -0.7432 YY= 17.7026 ZY= 0.9407 XZ= -2.5184 YZ= 5.6207 ZZ= 40.0983 Eigenvalues: 14.7301 18.0564 41.2100 61 Bq Isotropic = 23.4526 Anisotropy = 22.7344 XX= 15.9070 YX= 3.0600 ZX= -6.4384 XY= 0.1146 YY= 17.2010 ZY= 1.2752 XZ= -2.8875 YZ= 5.2234 ZZ= 37.2499 Eigenvalues: 13.4812 18.2678 38.6089 62 Bq Isotropic = 22.2586 Anisotropy = 20.7814 XX= 15.5768 YX= 3.5828 ZX= -6.9814 XY= 0.9190 YY= 16.7070 ZY= 1.6264 XZ= -3.1519 YZ= 4.8155 ZZ= 34.4919 Eigenvalues: 12.2143 18.4486 36.1129 63 Bq Isotropic = 21.0883 Anisotropy = 18.9691 XX= 15.2045 YX= 4.0559 ZX= -7.4364 XY= 1.6628 YY= 16.2158 ZY= 1.9919 XZ= -3.3209 YZ= 4.4044 ZZ= 31.8448 Eigenvalues: 10.9676 18.5630 33.7344 64 Bq Isotropic = 19.9455 Anisotropy = 17.3035 XX= 14.7905 YX= 4.4782 ZX= -7.8044 XY= 2.3414 YY= 15.7226 ZY= 2.3687 XZ= -3.4056 YZ= 3.9964 ZZ= 29.3233 Eigenvalues: 9.7570 18.5983 31.4811 65 Bq Isotropic = 18.8324 Anisotropy = 15.7858 XX= 14.3361 YX= 4.8493 ZX= -8.0878 XY= 2.9517 YY= 15.2234 ZY= 2.7533 XZ= -3.4175 YZ= 3.5969 ZZ= 26.9376 Eigenvalues: 8.5914 18.5496 29.3563 66 Bq Isotropic = 17.7507 Anisotropy = 14.4136 XX= 13.8436 YX= 5.1692 ZX= -8.2903 XY= 3.4924 YY= 14.7147 ZY= 3.1417 XZ= -3.3683 YZ= 3.2104 ZZ= 24.6936 Eigenvalues: 7.4766 18.4157 27.3597 67 Bq Isotropic = 16.7011 Anisotropy = 13.1819 XX= 13.3159 YX= 5.4387 ZX= -8.4166 XY= 3.9635 YY= 14.1939 ZY= 3.5295 XZ= -3.2694 YZ= 2.8406 ZZ= 22.5934 Eigenvalues: 6.4166 18.1976 25.4890 68 Bq Isotropic = 15.6839 Anisotropy = 12.0842 XX= 12.7567 YX= 5.6589 ZX= -8.4721 XY= 4.3662 YY= 13.6589 ZY= 3.9122 XZ= -3.1314 YZ= 2.4903 ZZ= 20.6360 Eigenvalues: 5.4145 17.8972 23.7400 69 Bq Isotropic = 14.6992 Anisotropy = 11.1144 XX= 12.1706 YX= 5.8313 ZX= -8.4628 XY= 4.7025 YY= 13.1090 ZY= 4.2848 XZ= -2.9642 YZ= 2.1615 ZZ= 18.8179 Eigenvalues: 4.4722 17.5166 22.1088 70 Bq Isotropic = 13.7468 Anisotropy = 10.2688 XX= 11.5626 YX= 5.9574 ZX= -8.3949 XY= 4.9754 YY= 12.5439 ZY= 4.6425 XZ= -2.7763 YZ= 1.8555 ZZ= 17.1340 Eigenvalues: 3.5910 17.0568 20.5927 71 Bq Isotropic = 12.8267 Anisotropy = 9.5493 XX= 10.9381 YX= 6.0393 ZX= -8.2749 XY= 5.1880 YY= 11.9644 ZY= 4.9805 XZ= -2.5752 YZ= 1.5732 ZZ= 15.5776 Eigenvalues: 2.7716 16.5157 19.1929 72 Bq Isotropic = 11.9388 Anisotropy = 8.9683 XX= 10.3030 YX= 6.0791 ZX= -8.1096 XY= 5.3441 YY= 11.3721 ZY= 5.2941 XZ= -2.3673 YZ= 1.3148 ZZ= 14.1414 Eigenvalues: 2.0142 15.8846 17.9177 73 Bq Isotropic = 11.0833 Anisotropy = 8.5497 XX= 9.6632 YX= 6.0792 ZX= -7.9057 XY= 5.4477 YY= 10.7694 ZY= 5.5790 XZ= -2.1576 YZ= 1.0802 ZZ= 12.8174 Eigenvalues: 1.3185 15.1484 16.7831 74 Bq Isotropic = 10.2606 Anisotropy = 8.3052 XX= 9.0249 YX= 6.0422 ZX= -7.6697 XY= 5.5031 YY= 10.1594 ZY= 5.8311 XZ= -1.9505 YZ= 0.8689 ZZ= 11.5975 Eigenvalues: 0.6839 14.3005 15.7974 75 Bq Isotropic = 9.4711 Anisotropy = 8.1932 XX= 8.3939 YX= 5.9709 ZX= -7.4081 XY= 5.5146 YY= 9.5457 ZY= 6.0472 XZ= -1.7492 YZ= 0.6802 ZZ= 10.4738 Eigenvalues: 0.1093 13.3708 14.9333 76 Bq Isotropic = 8.7157 Anisotropy = 8.1390 XX= 7.7759 YX= 5.8685 ZX= -7.1272 XY= 5.4865 YY= 8.9327 ZY= 6.2244 XZ= -1.5561 YZ= 0.5132 ZZ= 9.4386 Eigenvalues: -0.4065 12.4119 14.1418 77 Bq Isotropic = 7.9952 Anisotropy = 8.0880 XX= 7.1761 YX= 5.7383 ZX= -6.8330 XY= 5.4236 YY= 8.3250 ZY= 6.3607 XZ= -1.3730 YZ= 0.3670 ZZ= 8.4846 Eigenvalues: -0.8653 11.4637 13.3873 78 Bq Isotropic = 7.3107 Anisotropy = 8.0145 XX= 6.5993 YX= 5.5838 ZX= -6.5310 XY= 5.3303 YY= 7.7277 ZY= 6.4549 XZ= -1.2012 YZ= 0.2404 ZZ= 7.6051 Eigenvalues: -1.2689 10.5473 12.6537 79 Bq Isotropic = 6.6631 Anisotropy = 7.9102 XX= 6.0495 YX= 5.4089 ZX= -6.2264 XY= 5.2114 YY= 7.1463 ZY= 6.5069 XZ= -1.0413 YZ= 0.1323 ZZ= 6.7936 Eigenvalues: -1.6197 9.6725 11.9366 80 Bq Isotropic = 6.0536 Anisotropy = 7.7749 XX= 5.5302 YX= 5.2173 ZX= -5.9239 XY= 5.0713 YY= 6.5860 ZY= 6.5172 XZ= -0.8938 YZ= 0.0418 ZZ= 6.0446 Eigenvalues: -1.9202 8.8442 11.2368 81 Bq Isotropic = 5.4830 Anisotropy = 7.6125 XX= 5.0440 YX= 5.0130 ZX= -5.6274 XY= 4.9147 YY= 6.0522 ZY= 6.4876 XZ= -0.7587 YZ= -0.0322 ZZ= 5.3528 Eigenvalues: -2.1734 8.0645 10.5580 82 Bq Isotropic = 4.9521 Anisotropy = 7.4287 XX= 4.5926 YX= 4.8002 ZX= -5.3403 XY= 4.7459 YY= 5.5502 ZY= 6.4204 XZ= -0.6359 YZ= -0.0908 ZZ= 4.7135 Eigenvalues: -2.3825 7.3342 9.9046 83 Bq Isotropic = 4.4614 Anisotropy = 7.2303 XX= 4.1772 YX= 4.5826 ZX= -5.0655 XY= 4.5693 YY= 5.0847 ZY= 6.3193 XZ= -0.5250 YZ= -0.1347 ZZ= 4.1225 Eigenvalues: -2.5510 6.6537 9.2816 84 Bq Isotropic = 4.0112 Anisotropy = 7.0242 XX= 3.7977 YX= 4.3640 ZX= -4.8049 XY= 4.3890 YY= 4.6599 ZY= 6.1881 XZ= -0.4255 YZ= -0.1648 ZZ= 3.5759 Eigenvalues: -2.6827 6.0223 8.6940 85 Bq Isotropic = 3.6012 Anisotropy = 6.8174 XX= 3.4538 YX= 4.1480 ZX= -4.5599 XY= 4.2084 YY= 4.2797 ZY= 6.0318 XZ= -0.3368 YZ= -0.1819 ZZ= 3.0702 Eigenvalues: -2.7818 5.4393 8.1462 86 Bq Isotropic = 3.2311 Anisotropy = 6.6168 XX= 3.1442 YX= 3.9376 ZX= -4.3312 XY= 4.0311 YY= 3.9469 ZY= 5.8553 XZ= -0.2581 YZ= -0.1866 ZZ= 2.6023 Eigenvalues: -2.8524 4.9034 7.6423 87 Bq Isotropic = 2.8999 Anisotropy = 6.4286 XX= 2.8669 YX= 3.7357 ZX= -4.1190 XY= 3.8599 YY= 3.6635 ZY= 5.6642 XZ= -0.1888 YZ= -0.1796 ZZ= 2.1692 Eigenvalues: -2.8989 4.4129 7.1856 88 Bq Isotropic = 2.6062 Anisotropy = 6.2587 XX= 2.6197 YX= 3.5444 ZX= -3.9229 XY= 3.6970 YY= 3.4306 ZY= 5.4638 XZ= -0.1279 YZ= -0.1615 ZZ= 1.7682 Eigenvalues: -2.9260 3.9659 6.7786 89 Bq Isotropic = 2.3484 Anisotropy = 6.1117 XX= 2.3998 YX= 3.3656 ZX= -3.7422 XY= 3.5443 YY= 3.2485 ZY= 5.2594 XZ= -0.0746 YZ= -0.1330 ZZ= 1.3969 Eigenvalues: -2.9380 3.5603 6.4229 90 Bq Isotropic = 2.1244 Anisotropy = 5.9919 XX= 2.2041 YX= 3.2004 ZX= -3.5756 XY= 3.4031 YY= 3.1163 ZY= 5.0559 XZ= -0.0279 YZ= -0.0948 ZZ= 1.0528 Eigenvalues: -2.9394 3.1935 6.1190 91 Bq Isotropic = 1.9318 Anisotropy = 5.9023 XX= 2.0294 YX= 3.0496 ZX= -3.4218 XY= 3.2742 YY= 3.0325 ZY= 4.8577 XZ= 0.0131 YZ= -0.0477 ZZ= 0.7336 Eigenvalues: -2.9343 2.8631 5.8667 92 Bq Isotropic = 1.7681 Anisotropy = 5.8451 XX= 1.8725 YX= 2.9134 ZX= -3.2793 XY= 3.1576 YY= 2.9944 ZY= 4.6684 XZ= 0.0496 YZ= 0.0074 ZZ= 0.4373 Eigenvalues: -2.9266 2.5660 5.6648 93 Bq Isotropic = 1.6303 Anisotropy = 5.8218 XX= 1.7302 YX= 2.7915 ZX= -3.1464 XY= 3.0532 YY= 2.9988 ZY= 4.4911 XZ= 0.0824 YZ= 0.0693 ZZ= 0.1619 Eigenvalues: -2.9196 2.2990 5.5115 94 Bq Isotropic = 1.5156 Anisotropy = 5.8326 XX= 1.5994 YX= 2.6833 ZX= -3.0217 XY= 2.9604 YY= 3.0418 ZY= 4.3277 XZ= 0.1128 YZ= 0.1369 ZZ= -0.0944 Eigenvalues: -2.9158 2.0586 5.4040 95 Bq Isotropic = 1.4209 Anisotropy = 5.8771 XX= 1.4773 YX= 2.5879 ZX= -2.9036 XY= 2.8780 YY= 3.1190 ZY= 4.1796 XZ= 0.1418 YZ= 0.2087 ZZ= -0.3335 Eigenvalues: -2.9169 1.8407 5.3390 96 Bq Isotropic = 1.3434 Anisotropy = 5.9537 XX= 1.3613 YX= 2.5039 ZX= -2.7907 XY= 2.8048 YY= 3.2255 ZY= 4.0471 XZ= 0.1706 YZ= 0.2831 ZZ= -0.5566 Eigenvalues: -2.9238 1.6415 5.3125 97 Bq Isotropic = 1.2802 Anisotropy = 6.0598 XX= 1.2493 YX= 2.4302 ZX= -2.6817 XY= 2.7394 YY= 3.3565 ZY= 3.9299 XZ= 0.2002 YZ= 0.3582 ZZ= -0.7652 Eigenvalues: -2.9364 1.4569 5.3200 98 Bq Isotropic = 1.2286 Anisotropy = 6.1916 XX= 1.1393 YX= 2.3651 ZX= -2.5758 XY= 2.6802 YY= 3.5067 ZY= 3.8268 XZ= 0.2319 YZ= 0.4320 ZZ= -0.9603 Eigenvalues: -2.9537 1.2831 5.3563 99 Bq Isotropic = 1.1862 Anisotropy = 6.3446 XX= 1.0300 YX= 2.3073 ZX= -2.4718 XY= 2.6256 YY= 3.6711 ZY= 3.7363 XZ= 0.2666 YZ= 0.5023 ZZ= -1.1425 Eigenvalues: -2.9740 1.1166 5.4159 100 Bq Isotropic = 1.1508 Anisotropy = 6.5132 XX= 0.9201 YX= 2.2553 ZX= -2.3692 XY= 2.5739 YY= 3.8445 ZY= 3.6561 XZ= 0.3053 YZ= 0.5667 ZZ= -1.3123 Eigenvalues: -2.9953 0.9547 5.4929 101 Bq Isotropic = 1.1205 Anisotropy = 6.6914 XX= 0.8088 YX= 2.2078 ZX= -2.2673 XY= 2.5238 YY= 4.0223 ZY= 3.5838 XZ= 0.3492 YZ= 0.6226 ZZ= -1.4698 Eigenvalues: -3.0150 0.7949 5.5814 102 Bq Isotropic = 1.0937 Anisotropy = 6.8728 XX= 0.6958 YX= 2.1635 ZX= -2.1657 XY= 2.4736 YY= 4.2000 ZY= 3.5168 XZ= 0.3989 YZ= 0.6676 ZZ= -1.6145 Eigenvalues: -3.0301 0.6357 5.6756 103 Bq Isotropic = 1.0694 Anisotropy = 7.0506 XX= 0.5807 YX= 2.1215 ZX= -2.0641 XY= 2.4223 YY= 4.3732 ZY= 3.4524 XZ= 0.4552 YZ= 0.6991 ZZ= -1.7458 Eigenvalues: -3.0377 0.4760 5.7698 104 Bq Isotropic = 1.0464 Anisotropy = 7.2186 XX= 0.4636 YX= 2.0806 ZX= -1.9624 XY= 2.3685 YY= 4.5383 ZY= 3.3879 XZ= 0.5185 YZ= 0.7145 ZZ= -1.8626 Eigenvalues: -3.0348 0.3153 5.8589 105 Bq Isotropic = 1.0244 Anisotropy = 7.3705 XX= 0.3447 YX= 2.0403 ZX= -1.8605 XY= 2.3115 YY= 4.6919 ZY= 3.3208 XZ= 0.5894 YZ= 0.7115 ZZ= -1.9636 Eigenvalues: -3.0185 0.1536 5.9380 106 Bq Isotropic = 1.0028 Anisotropy = 7.5007 XX= 0.2244 YX= 2.0000 ZX= -1.7585 XY= 2.2504 YY= 4.8310 ZY= 3.2487 XZ= 0.6678 YZ= 0.6879 ZZ= -2.0470 Eigenvalues: -2.9860 -0.0088 6.0033 107 Bq Isotropic = 0.9818 Anisotropy = 7.6040 XX= 0.1031 YX= 1.9591 ZX= -1.6563 XY= 2.1848 YY= 4.9532 ZY= 3.1696 XZ= 0.7537 YZ= 0.6420 ZZ= -2.1109 Eigenvalues: -2.9348 -0.1710 6.0511 108 Bq Isotropic = 0.9614 Anisotropy = 7.6760 XX= -0.0186 YX= 1.9173 ZX= -1.5543 XY= 2.1142 YY= 5.0562 ZY= 3.0820 XZ= 0.8469 YZ= 0.5722 ZZ= -2.1533 Eigenvalues: -2.8625 -0.3319 6.0788 109 Bq Isotropic = 0.9421 Anisotropy = 7.7133 XX= -0.1403 YX= 1.8745 ZX= -1.4527 XY= 2.0386 YY= 5.1385 ZY= 2.9843 XZ= 0.9466 YZ= 0.4777 ZZ= -2.1720 Eigenvalues: -2.7677 -0.4904 6.0843 110 Bq Isotropic = 0.9242 Anisotropy = 7.7131 XX= -0.2614 YX= 1.8305 ZX= -1.3518 XY= 1.9579 YY= 5.1989 ZY= 2.8758 XZ= 1.0522 YZ= 0.3581 ZZ= -2.1649 Eigenvalues: -2.6491 -0.6446 6.0663 111 Bq Isotropic = 0.9083 Anisotropy = 7.6738 XX= -0.3813 YX= 1.7852 ZX= -1.2518 XY= 1.8724 YY= 5.2363 ZY= 2.7557 XZ= 1.1627 YZ= 0.2137 ZZ= -2.1301 Eigenvalues: -2.5070 -0.7923 6.0241 112 Bq Isotropic = 0.8949 Anisotropy = 7.5945 XX= -0.4996 YX= 1.7387 ZX= -1.1533 XY= 1.7824 YY= 5.2502 ZY= 2.6238 XZ= 1.2769 YZ= 0.0456 ZZ= -2.0659 Eigenvalues: -2.3432 -0.9299 5.9579 113 Bq Isotropic = 0.8845 Anisotropy = 7.4755 XX= -0.6158 YX= 1.6910 ZX= -1.0567 XY= 1.6886 YY= 5.2405 ZY= 2.4803 XZ= 1.3935 YZ= -0.1448 ZZ= -1.9710 Eigenvalues: -2.1635 -1.0511 5.8682 114 Bq Isotropic = 0.8776 Anisotropy = 7.3182 XX= -0.7296 YX= 1.6422 ZX= -0.9622 XY= 1.5914 YY= 5.2071 ZY= 2.3255 XZ= 1.5111 YZ= -0.3551 ZZ= -1.8447 Eigenvalues: -1.9828 -1.1407 5.7564 115 Bq Isotropic = 0.8745 Anisotropy = 7.1248 XX= -0.8406 YX= 1.5922 ZX= -0.8705 XY= 1.4918 YY= 5.1505 ZY= 2.1602 XZ= 1.6283 YZ= -0.5824 ZZ= -1.6865 Eigenvalues: -1.8393 -1.1616 5.6243 116 Bq Isotropic = 0.8753 Anisotropy = 6.8987 XX= -0.9484 YX= 1.5412 ZX= -0.7818 XY= 1.3905 YY= 5.0711 ZY= 1.9854 XZ= 1.7435 YZ= -0.8233 ZZ= -1.4969 Eigenvalues: -1.7879 -1.0607 5.4744 117 Bq Isotropic = 0.8800 Anisotropy = 6.6446 XX= -1.0528 YX= 1.4893 ZX= -0.6965 XY= 1.2885 YY= 4.9697 ZY= 1.8023 XZ= 1.8553 YZ= -1.0740 ZZ= -1.2768 Eigenvalues: -1.8220 -0.8477 5.3098 118 Bq Isotropic = 0.8886 Anisotropy = 6.3682 XX= -1.1536 YX= 1.4366 ZX= -0.6149 XY= 1.1867 YY= 4.8475 ZY= 1.6122 XZ= 1.9623 YZ= -1.3302 ZZ= -1.0280 Eigenvalues: -1.8932 -0.5750 5.1341 119 Bq Isotropic = 0.9008 Anisotropy = 6.0768 XX= -1.2506 YX= 1.3831 ZX= -0.5373 XY= 1.0861 YY= 4.7055 ZY= 1.4169 XZ= 2.0631 YZ= -1.5878 ZZ= -0.7525 Eigenvalues: -1.9751 -0.2745 4.9520 120 Bq Isotropic = 0.9161 Anisotropy = 5.7795 XX= -1.3435 YX= 1.3291 ZX= -0.4639 XY= 0.9876 YY= 4.5450 ZY= 1.2180 XZ= 2.1566 YZ= -1.8424 ZZ= -0.4534 Eigenvalues: -2.0576 0.0367 4.7691 121 Bq Isotropic = 0.9339 Anisotropy = 5.4877 XX= -1.4321 YX= 1.2747 ZX= -0.3948 XY= 0.8919 YY= 4.3677 ZY= 1.0172 XZ= 2.2417 YZ= -2.0899 ZZ= -0.1338 Eigenvalues: -2.1363 0.3457 4.5924 122 Bq Isotropic = 0.9538 Anisotropy = 5.2162 XX= -1.5162 YX= 1.2199 ZX= -0.3300 XY= 0.8000 YY= 4.1752 ZY= 0.8166 XZ= 2.3177 YZ= -2.3265 ZZ= 0.2024 Eigenvalues: -2.2096 0.6396 4.4313 123 Bq Isotropic = 0.9749 Anisotropy = 4.9836 XX= -1.5957 YX= 1.1651 ZX= -0.2697 XY= 0.7124 YY= 3.9692 ZY= 0.6179 XZ= 2.3839 YZ= -2.5486 ZZ= 0.5512 Eigenvalues: -2.2764 0.9038 4.2974 124 Bq Isotropic = 0.9966 Anisotropy = 4.8123 XX= -1.6703 YX= 1.1103 ZX= -0.2137 XY= 0.6298 YY= 3.7517 ZY= 0.4231 XZ= 2.4399 YZ= -2.7533 ZZ= 0.9085 Eigenvalues: -2.3364 1.1215 4.2048 125 Bq Isotropic = 1.0183 Anisotropy = 4.7248 XX= -1.7398 YX= 1.0559 ZX= -0.1620 XY= 0.5525 YY= 3.5246 ZY= 0.2337 XZ= 2.4854 YZ= -2.9381 ZZ= 1.2700 Eigenvalues: -2.3896 1.2762 4.1682 126 Bq Isotropic = 1.0392 Anisotropy = 4.7362 XX= -1.8042 YX= 1.0020 ZX= -0.1143 XY= 0.4809 YY= 3.2901 ZY= 0.0515 XZ= 2.5204 YZ= -3.1012 ZZ= 1.6316 Eigenvalues: -2.4359 1.3567 4.1966 127 Bq Isotropic = 1.0587 Anisotropy = 4.8452 XX= -1.8631 YX= 0.9489 ZX= -0.0707 XY= 0.4153 YY= 3.0500 ZY= -0.1221 XZ= 2.5451 YZ= -3.2413 ZZ= 1.9892 Eigenvalues: -2.4754 1.3627 4.2888 128 Bq Isotropic = 1.0765 Anisotropy = 5.0339 XX= -1.9164 YX= 0.8968 ZX= -0.0308 XY= 0.3555 YY= 2.8066 ZY= -0.2857 XZ= 2.5597 YZ= -3.3577 ZZ= 2.3394 Eigenvalues: -2.5082 1.3053 4.4325 129 Bq Isotropic = 1.0921 Anisotropy = 5.2769 XX= -1.9642 YX= 0.8458 ZX= 0.0056 XY= 0.3018 YY= 2.5619 ZY= -0.4384 XZ= 2.5648 YZ= -3.4504 ZZ= 2.6786 Eigenvalues: -2.5347 1.2010 4.6100 130 Bq Isotropic = 1.1052 Anisotropy = 5.5497 XX= -2.0062 YX= 0.7963 ZX= 0.0385 XY= 0.2538 YY= 2.3178 ZY= -0.5794 XZ= 2.5607 YZ= -3.5197 ZZ= 3.0040 Eigenvalues: -2.5550 1.0655 4.8050 131 Bq Isotropic = 1.1156 Anisotropy = 5.8334 XX= -2.0425 YX= 0.7484 ZX= 0.0684 XY= 0.2114 YY= 2.0761 ZY= -0.7079 XZ= 2.5483 YZ= -3.5664 ZZ= 3.3130 Eigenvalues: -2.5693 0.9115 5.0045 132 Bq Isotropic = 1.1231 Anisotropy = 6.1143 XX= -2.0730 YX= 0.7023 ZX= 0.0952 XY= 0.1743 YY= 1.8387 ZY= -0.8237 XZ= 2.5282 YZ= -3.5917 ZZ= 3.6037 Eigenvalues: -2.5780 0.7480 5.1993 133 Bq Isotropic = 1.1279 Anisotropy = 6.3832 XX= -2.0980 YX= 0.6580 ZX= 0.1194 XY= 0.1422 YY= 1.6070 ZY= -0.9267 XZ= 2.5010 YZ= -3.5969 ZZ= 3.8746 Eigenvalues: -2.5813 0.5815 5.3833 134 Bq Isotropic = 1.1298 Anisotropy = 6.6341 XX= -2.1174 YX= 0.6156 ZX= 0.1410 XY= 0.1147 YY= 1.3825 ZY= -1.0169 XZ= 2.4678 YZ= -3.5838 ZZ= 4.1243 Eigenvalues: -2.5794 0.4163 5.5525 135 Bq Isotropic = 1.1290 Anisotropy = 6.8633 XX= -2.1315 YX= 0.5753 ZX= 0.1602 XY= 0.0914 YY= 1.1662 ZY= -1.0946 XZ= 2.4291 YZ= -3.5542 ZZ= 4.3523 Eigenvalues: -2.5729 0.2554 5.7045 136 Bq Isotropic = 1.1257 Anisotropy = 7.0684 XX= -2.1405 YX= 0.5371 ZX= 0.1773 XY= 0.0720 YY= 0.9594 ZY= -1.1602 XZ= 2.3857 YZ= -3.5099 ZZ= 4.5583 Eigenvalues: -2.5618 0.1010 5.8380 137 Bq Isotropic = 1.1200 Anisotropy = 7.2484 XX= -2.1446 YX= 0.5010 ZX= 0.1924 XY= 0.0559 YY= 0.7626 ZY= -1.2143 XZ= 2.3384 YZ= -3.4529 ZZ= 4.7421 Eigenvalues: -2.5467 -0.0456 5.9523 138 Bq Isotropic = 1.1121 Anisotropy = 7.4031 XX= -2.1442 YX= 0.4669 ZX= 0.2056 XY= 0.0428 YY= 0.5764 ZY= -1.2576 XZ= 2.2880 YZ= -3.3850 ZZ= 4.9041 Eigenvalues: -2.5278 -0.1833 6.0475 139 Bq Isotropic = 1.1023 Anisotropy = 7.5328 XX= -2.1395 YX= 0.4348 ZX= 0.2172 XY= 0.0324 YY= 0.4014 ZY= -1.2909 XZ= 2.2349 YZ= -3.3080 ZZ= 5.0449 Eigenvalues: -2.5055 -0.3118 6.1242 140 Bq Isotropic = 1.0907 Anisotropy = 7.6383 XX= -2.1308 YX= 0.4047 ZX= 0.2272 XY= 0.0242 YY= 0.2377 ZY= -1.3150 XZ= 2.1799 YZ= -3.2237 ZZ= 5.1652 Eigenvalues: -2.4802 -0.4307 6.1829 141 Bq Isotropic = 1.0776 Anisotropy = 7.7208 XX= -2.1187 YX= 0.3765 ZX= 0.2358 XY= 0.0179 YY= 0.0854 ZY= -1.3307 XZ= 2.1235 YZ= -3.1336 ZZ= 5.2660 Eigenvalues: -2.4522 -0.5399 6.2247 142 Bq Isotropic = 1.0631 Anisotropy = 7.7814 XX= -2.1032 YX= 0.3501 ZX= 0.2431 XY= 0.0133 YY= -0.0557 ZY= -1.3389 XZ= 2.0662 YZ= -3.0392 ZZ= 5.3481 Eigenvalues: -2.4218 -0.6397 6.2507 143 Bq Isotropic = 1.0474 Anisotropy = 7.8217 XX= -2.0850 YX= 0.3255 ZX= 0.2493 XY= 0.0101 YY= -0.1857 ZY= -1.3404 XZ= 2.0084 YZ= -2.9418 ZZ= 5.4129 Eigenvalues: -2.3894 -0.7303 6.2619 144 Bq Isotropic = 1.0308 Anisotropy = 7.8433 XX= -2.0642 YX= 0.3025 ZX= 0.2544 XY= 0.0080 YY= -0.3048 ZY= -1.3361 XZ= 1.9505 YZ= -2.8426 ZZ= 5.4614 Eigenvalues: -2.3553 -0.8120 6.2597 145 Bq Isotropic = 1.0134 Anisotropy = 7.8476 XX= -2.0412 YX= 0.2810 ZX= 0.2585 XY= 0.0068 YY= -0.4136 ZY= -1.3267 XZ= 1.8929 YZ= -2.7427 ZZ= 5.4948 Eigenvalues: -2.3198 -0.8852 6.2451 146 Bq Isotropic = 0.9953 Anisotropy = 7.8362 XX= -2.0163 YX= 0.2610 ZX= 0.2618 XY= 0.0063 YY= -0.5123 ZY= -1.3130 XZ= 1.8358 YZ= -2.6429 ZZ= 5.5145 Eigenvalues: -2.2832 -0.9504 6.2194 147 Bq Isotropic = 0.9767 Anisotropy = 7.8108 XX= -1.9899 YX= 0.2424 ZX= 0.2643 XY= 0.0063 YY= -0.6016 ZY= -1.2956 XZ= 1.7795 YZ= -2.5440 ZZ= 5.5215 Eigenvalues: -2.2458 -1.0080 6.1838 148 Bq Isotropic = 0.9577 Anisotropy = 7.7726 XX= -1.9622 YX= 0.2250 ZX= 0.2662 XY= 0.0068 YY= -0.6819 ZY= -1.2751 XZ= 1.7242 YZ= -2.4465 ZZ= 5.5171 Eigenvalues: -2.2077 -1.0586 6.1394 149 Bq Isotropic = 0.9384 Anisotropy = 7.7231 XX= -1.9334 YX= 0.2089 ZX= 0.2674 XY= 0.0076 YY= -0.7539 ZY= -1.2522 XZ= 1.6701 YZ= -2.3511 ZZ= 5.5024 Eigenvalues: -2.1693 -1.1027 6.0871 150 Bq Isotropic = 0.9189 Anisotropy = 7.6637 XX= -1.9038 YX= 0.1938 ZX= 0.2680 XY= 0.0087 YY= -0.8179 ZY= -1.2273 XZ= 1.6172 YZ= -2.2581 ZZ= 5.4785 Eigenvalues: -2.1306 -1.1407 6.0281 151 Bq Isotropic = 0.8994 Anisotropy = 7.5956 XX= -1.8735 YX= 0.1798 ZX= 0.2682 XY= 0.0099 YY= -0.8746 ZY= -1.2009 XZ= 1.5657 YZ= -2.1678 ZZ= 5.4463 Eigenvalues: -2.0919 -1.1731 5.9631 152 Bq Isotropic = 0.8798 Anisotropy = 7.5199 XX= -1.8429 YX= 0.1668 ZX= 0.2679 XY= 0.0111 YY= -0.9246 ZY= -1.1733 XZ= 1.5156 YZ= -2.0805 ZZ= 5.4068 Eigenvalues: -2.0533 -1.2004 5.8930 153 Bq Isotropic = 0.8603 Anisotropy = 7.4376 XX= -1.8120 YX= 0.1546 ZX= 0.2672 XY= 0.0124 YY= -0.9682 ZY= -1.1449 XZ= 1.4671 YZ= -1.9962 ZZ= 5.3610 Eigenvalues: -2.0149 -1.2230 5.8187 154 Bq Isotropic = 0.8409 Anisotropy = 7.3498 XX= -1.7809 YX= 0.1433 ZX= 0.2662 XY= 0.0137 YY= -1.0061 ZY= -1.1160 XZ= 1.4201 YZ= -1.9153 ZZ= 5.3096 Eigenvalues: -1.9768 -1.2413 5.7407 155 Bq Isotropic = 0.8216 Anisotropy = 7.2572 XX= -1.7498 YX= 0.1328 ZX= 0.2650 XY= 0.0150 YY= -1.0388 ZY= -1.0869 XZ= 1.3746 YZ= -1.8375 ZZ= 5.2534 Eigenvalues: -1.9392 -1.2557 5.6598 156 Bq Isotropic = 0.8026 Anisotropy = 7.1608 XX= -1.7189 YX= 0.1231 ZX= 0.2634 XY= 0.0162 YY= -1.0665 ZY= -1.0576 XZ= 1.3307 YZ= -1.7631 ZZ= 5.1931 Eigenvalues: -1.9021 -1.2667 5.5765 157 Bq Isotropic = 0.7838 Anisotropy = 7.0612 XX= -1.6881 YX= 0.1140 ZX= 0.2616 XY= 0.0173 YY= -1.0899 ZY= -1.0285 XZ= 1.2883 YZ= -1.6919 ZZ= 5.1294 Eigenvalues: -1.8655 -1.2744 5.4913 158 Bq Isotropic = 0.7653 Anisotropy = 6.9591 XX= -1.6576 YX= 0.1055 ZX= 0.2596 XY= 0.0184 YY= -1.1093 ZY= -0.9996 XZ= 1.2474 YZ= -1.6240 ZZ= 5.0627 Eigenvalues: -1.8296 -1.2792 5.4047 159 Bq Isotropic = 0.7471 Anisotropy = 6.8550 XX= -1.6275 YX= 0.0977 ZX= 0.2574 XY= 0.0194 YY= -1.1250 ZY= -0.9711 XZ= 1.2080 YZ= -1.5591 ZZ= 4.9937 Eigenvalues: -1.7943 -1.2815 5.3170 160 Bq Isotropic = 0.7292 Anisotropy = 6.7494 XX= -1.5977 YX= 0.0904 ZX= 0.2551 XY= 0.0202 YY= -1.1374 ZY= -0.9431 XZ= 1.1700 YZ= -1.4974 ZZ= 4.9227 Eigenvalues: -1.7597 -1.2814 5.2288 161 Bq Isotropic = 0.7117 Anisotropy = 6.6428 XX= -1.5683 YX= 0.0836 ZX= 0.2526 XY= 0.0211 YY= -1.1469 ZY= -0.9157 XZ= 1.1334 YZ= -1.4385 ZZ= 4.8503 Eigenvalues: -1.7258 -1.2793 5.1402 162 Bq Isotropic = 0.6945 Anisotropy = 6.5356 XX= -1.5395 YX= 0.0773 ZX= 0.2500 XY= 0.0218 YY= -1.1536 ZY= -0.8888 XZ= 1.0982 YZ= -1.3825 ZZ= 4.7767 Eigenvalues: -1.6927 -1.2753 5.0516 163 Bq Isotropic = 0.6778 Anisotropy = 6.4282 XX= -1.5111 YX= 0.0715 ZX= 0.2474 XY= 0.0224 YY= -1.1579 ZY= -0.8626 XZ= 1.0643 YZ= -1.3292 ZZ= 4.7023 Eigenvalues: -1.6602 -1.2697 4.9632 164 Bq Isotropic = 0.6614 Anisotropy = 6.3208 XX= -1.4832 YX= 0.0661 ZX= 0.2446 XY= 0.0230 YY= -1.1601 ZY= -0.8371 XZ= 1.0317 YZ= -1.2785 ZZ= 4.6274 Eigenvalues: -1.6285 -1.2626 4.8752 165 Bq Isotropic = 0.6454 Anisotropy = 6.2138 XX= -1.4558 YX= 0.0610 ZX= 0.2417 XY= 0.0235 YY= -1.1603 ZY= -0.8123 XZ= 1.0003 YZ= -1.2303 ZZ= 4.5522 Eigenvalues: -1.5975 -1.2543 4.7879 166 Bq Isotropic = 0.6297 Anisotropy = 6.1073 XX= -1.4290 YX= 0.0564 ZX= 0.2388 XY= 0.0239 YY= -1.1588 ZY= -0.7882 XZ= 0.9701 YZ= -1.1844 ZZ= 4.4770 Eigenvalues: -1.5672 -1.2448 4.7012 167 Bq Isotropic = 0.6145 Anisotropy = 6.0015 XX= -1.4027 YX= 0.0521 ZX= 0.2359 XY= 0.0243 YY= -1.1557 ZY= -0.7649 XZ= 0.9410 YZ= -1.1408 ZZ= 4.4019 Eigenvalues: -1.5377 -1.2343 4.6155 168 Bq Isotropic = 0.5997 Anisotropy = 5.8967 XX= -1.3769 YX= 0.0481 ZX= 0.2329 XY= 0.0245 YY= -1.1512 ZY= -0.7422 XZ= 0.9130 YZ= -1.0992 ZZ= 4.3272 Eigenvalues: -1.5088 -1.2230 4.5308 169 Bq Isotropic = 0.5852 Anisotropy = 5.7930 XX= -1.3517 YX= 0.0444 ZX= 0.2298 XY= 0.0248 YY= -1.1455 ZY= -0.7203 XZ= 0.8860 YZ= -1.0597 ZZ= 4.2530 Eigenvalues: -1.4806 -1.2109 4.4472 170 Bq Isotropic = 0.5712 Anisotropy = 5.6905 XX= -1.3270 YX= 0.0410 ZX= 0.2268 XY= 0.0249 YY= -1.1388 ZY= -0.6991 XZ= 0.8600 YZ= -1.0221 ZZ= 4.1793 Eigenvalues: -1.4531 -1.1982 4.3648 171 Bq Isotropic = 0.5575 Anisotropy = 5.5893 XX= -1.3029 YX= 0.0378 ZX= 0.2237 XY= 0.0251 YY= -1.1310 ZY= -0.6787 XZ= 0.8350 YZ= -0.9863 ZZ= 4.1064 Eigenvalues: -1.4262 -1.1850 4.2837 172 Bq Isotropic = 0.5442 Anisotropy = 5.4895 XX= -1.2793 YX= 0.0349 ZX= 0.2206 XY= 0.0252 YY= -1.1225 ZY= -0.6588 XZ= 0.8109 YZ= -0.9522 ZZ= 4.0343 Eigenvalues: -1.4000 -1.1713 4.2038 173 Bq Isotropic = 0.5312 Anisotropy = 5.3911 XX= -1.2562 YX= 0.0322 ZX= 0.2174 XY= 0.0252 YY= -1.1132 ZY= -0.6397 XZ= 0.7877 YZ= -0.9197 ZZ= 3.9631 Eigenvalues: -1.3743 -1.1573 4.1253 174 Bq Isotropic = 0.5187 Anisotropy = 5.2943 XX= -1.2337 YX= 0.0297 ZX= 0.2143 XY= 0.0252 YY= -1.1032 ZY= -0.6212 XZ= 0.7653 YZ= -0.8887 ZZ= 3.8929 Eigenvalues: -1.3493 -1.1429 4.0482 175 Bq Isotropic = 0.5064 Anisotropy = 5.1991 XX= -1.2116 YX= 0.0274 ZX= 0.2112 XY= 0.0252 YY= -1.0927 ZY= -0.6034 XZ= 0.7437 YZ= -0.8592 ZZ= 3.8236 Eigenvalues: -1.3249 -1.1283 3.9725 176 Bq Isotropic = 0.4945 Anisotropy = 5.1055 XX= -1.1900 YX= 0.0252 ZX= 0.2081 XY= 0.0251 YY= -1.0818 ZY= -0.5862 XZ= 0.7229 YZ= -0.8310 ZZ= 3.7555 Eigenvalues: -1.3010 -1.1136 3.8982 177 Bq Isotropic = 0.4830 Anisotropy = 5.0135 XX= -1.1690 YX= 0.0233 ZX= 0.2050 XY= 0.0250 YY= -1.0704 ZY= -0.5695 XZ= 0.7028 YZ= -0.8041 ZZ= 3.6884 Eigenvalues: -1.2777 -1.0987 3.8254 178 Bq Isotropic = 0.4718 Anisotropy = 4.9232 XX= -1.1484 YX= 0.0215 ZX= 0.2019 XY= 0.0248 YY= -1.0587 ZY= -0.5535 XZ= 0.6835 YZ= -0.7784 ZZ= 3.6224 Eigenvalues: -1.2549 -1.0837 3.7539 179 Bq Isotropic = 0.4609 Anisotropy = 4.8346 XX= -1.1282 YX= 0.0198 ZX= 0.1988 XY= 0.0247 YY= -1.0467 ZY= -0.5380 XZ= 0.6648 YZ= -0.7538 ZZ= 3.5575 Eigenvalues: -1.2326 -1.0687 3.6839 180 Bq Isotropic = 0.4503 Anisotropy = 4.7476 XX= -1.1085 YX= 0.0182 ZX= 0.1957 XY= 0.0245 YY= -1.0345 ZY= -0.5230 XZ= 0.6467 YZ= -0.7303 ZZ= 3.4938 Eigenvalues: -1.2109 -1.0537 3.6153 181 Bq Isotropic = 0.4400 Anisotropy = 4.6623 XX= -1.0893 YX= 0.0168 ZX= 0.1926 XY= 0.0243 YY= -1.0221 ZY= -0.5086 XZ= 0.6293 YZ= -0.7078 ZZ= 3.4313 Eigenvalues: -1.1896 -1.0387 3.5482 182 Bq Isotropic = 0.4300 Anisotropy = 4.5787 XX= -1.0705 YX= 0.0155 ZX= 0.1896 XY= 0.0241 YY= -1.0096 ZY= -0.4946 XZ= 0.6124 YZ= -0.6863 ZZ= 3.3699 Eigenvalues: -1.1688 -1.0237 3.4824 183 Bq Isotropic = 0.4202 Anisotropy = 4.4967 XX= -1.0521 YX= 0.0143 ZX= 0.1866 XY= 0.0238 YY= -0.9969 ZY= -0.4812 XZ= 0.5961 YZ= -0.6657 ZZ= 3.3097 Eigenvalues: -1.1484 -1.0089 3.4180 184 Bq Isotropic = 0.4108 Anisotropy = 4.4163 XX= -1.0341 YX= 0.0132 ZX= 0.1836 XY= 0.0236 YY= -0.9842 ZY= -0.4682 XZ= 0.5804 YZ= -0.6459 ZZ= 3.2507 Eigenvalues: -1.1285 -0.9941 3.3550 185 Bq Isotropic = 0.4016 Anisotropy = 4.3376 XX= -1.0165 YX= 0.0122 ZX= 0.1806 XY= 0.0233 YY= -0.9714 ZY= -0.4556 XZ= 0.5652 YZ= -0.6270 ZZ= 3.1928 Eigenvalues: -1.1091 -0.9795 3.2933 186 Bq Isotropic = 0.3927 Anisotropy = 4.2605 XX= -0.9993 YX= 0.0113 ZX= 0.1777 XY= 0.0230 YY= -0.9587 ZY= -0.4435 XZ= 0.5505 YZ= -0.6088 ZZ= 3.1360 Eigenvalues: -1.0900 -0.9650 3.2330 187 Bq Isotropic = 0.3840 Anisotropy = 4.1850 XX= -0.9825 YX= 0.0104 ZX= 0.1748 XY= 0.0227 YY= -0.9459 ZY= -0.4318 XZ= 0.5362 YZ= -0.5914 ZZ= 3.0804 Eigenvalues: -1.0714 -0.9506 3.1740 188 Bq Isotropic = 0.3756 Anisotropy = 4.1110 XX= -0.9661 YX= 0.0096 ZX= 0.1719 XY= 0.0224 YY= -0.9331 ZY= -0.4204 XZ= 0.5225 YZ= -0.5746 ZZ= 3.0259 Eigenvalues: -1.0531 -0.9364 3.1162 189 Bq Isotropic = 0.3674 Anisotropy = 4.0386 XX= -0.9500 YX= 0.0089 ZX= 0.1691 XY= 0.0221 YY= -0.9205 ZY= -0.4095 XZ= 0.5091 YZ= -0.5585 ZZ= 2.9725 Eigenvalues: -1.0353 -0.9224 3.0597 190 Bq Isotropic = 0.3594 Anisotropy = 3.9677 XX= -0.9343 YX= 0.0083 ZX= 0.1663 XY= 0.0218 YY= -0.9078 ZY= -0.3989 XZ= 0.4962 YZ= -0.5430 ZZ= 2.9202 Eigenvalues: -1.0178 -0.9086 3.0045 191 Bq Isotropic = 0.3516 Anisotropy = 3.8982 XX= -0.9189 YX= 0.0077 ZX= 0.1635 XY= 0.0214 YY= -0.8953 ZY= -0.3887 XZ= 0.4837 YZ= -0.5281 ZZ= 2.8690 Eigenvalues: -1.0007 -0.8949 2.9505 192 Bq Isotropic = 0.3441 Anisotropy = 3.8303 XX= -0.9038 YX= 0.0071 ZX= 0.1608 XY= 0.0211 YY= -0.8828 ZY= -0.3788 XZ= 0.4716 YZ= -0.5138 ZZ= 2.8189 Eigenvalues: -0.9839 -0.8814 2.8976 193 Bq Isotropic = 0.3368 Anisotropy = 3.7637 XX= -0.8891 YX= 0.0066 ZX= 0.1581 XY= 0.0208 YY= -0.8704 ZY= -0.3692 XZ= 0.4599 YZ= -0.5000 ZZ= 2.7698 Eigenvalues: -0.9675 -0.8681 2.8459 194 Bq Isotropic = 0.3296 Anisotropy = 3.6986 XX= -0.8746 YX= 0.0061 ZX= 0.1554 XY= 0.0204 YY= -0.8582 ZY= -0.3599 XZ= 0.4486 YZ= -0.4868 ZZ= 2.7217 Eigenvalues: -0.9514 -0.8550 2.7954 195 Bq Isotropic = 0.3227 Anisotropy = 3.6348 XX= -0.8605 YX= 0.0057 ZX= 0.1528 XY= 0.0201 YY= -0.8460 ZY= -0.3509 XZ= 0.4375 YZ= -0.4740 ZZ= 2.6746 Eigenvalues: -0.9357 -0.8421 2.7459 196 Bq Isotropic = 0.3159 Anisotropy = 3.5724 XX= -0.8467 YX= 0.0053 ZX= 0.1502 XY= 0.0197 YY= -0.8340 ZY= -0.3423 XZ= 0.4269 YZ= -0.4616 ZZ= 2.6286 Eigenvalues: -0.9203 -0.8294 2.6976 197 Bq Isotropic = 0.3094 Anisotropy = 3.5113 XX= -0.8331 YX= 0.0050 ZX= 0.1476 XY= 0.0194 YY= -0.8222 ZY= -0.3339 XZ= 0.4165 YZ= -0.4497 ZZ= 2.5834 Eigenvalues: -0.9052 -0.8169 2.6503 198 Bq Isotropic = 0.3030 Anisotropy = 3.4515 XX= -0.8199 YX= 0.0046 ZX= 0.1451 XY= 0.0190 YY= -0.8104 ZY= -0.3257 XZ= 0.4065 YZ= -0.4382 ZZ= 2.5393 Eigenvalues: -0.8904 -0.8046 2.6040 199 Bq Isotropic = 0.2968 Anisotropy = 3.3930 XX= -0.8069 YX= 0.0043 ZX= 0.1426 XY= 0.0187 YY= -0.7988 ZY= -0.3178 XZ= 0.3967 YZ= -0.4271 ZZ= 2.4960 Eigenvalues: -0.8759 -0.7925 2.5587 200 Bq Isotropic = 0.2907 Anisotropy = 3.3357 XX= -0.7941 YX= 0.0041 ZX= 0.1401 XY= 0.0183 YY= -0.7874 ZY= -0.3102 XZ= 0.3873 YZ= -0.4164 ZZ= 2.4537 Eigenvalues: -0.8617 -0.7806 2.5145 201 Bq Isotropic = 0.2848 Anisotropy = 3.2795 XX= -0.7817 YX= 0.0038 ZX= 0.1377 XY= 0.0180 YY= -0.7761 ZY= -0.3028 XZ= 0.3781 YZ= -0.4061 ZZ= 2.4122 Eigenvalues: -0.8478 -0.7689 2.4712 202 Bq Isotropic = 0.2791 Anisotropy = 3.2246 XX= -0.7695 YX= 0.0036 ZX= 0.1354 XY= 0.0176 YY= -0.7649 ZY= -0.2956 XZ= 0.3692 YZ= -0.3961 ZZ= 2.3717 Eigenvalues: -0.8342 -0.7574 2.4288 203 Bq Isotropic = 0.2735 Anisotropy = 3.1708 XX= -0.7575 YX= 0.0034 ZX= 0.1330 XY= 0.0173 YY= -0.7539 ZY= -0.2886 XZ= 0.3606 YZ= -0.3864 ZZ= 2.3319 Eigenvalues: -0.8208 -0.7461 2.3874 204 Bq Isotropic = 0.2681 Anisotropy = 3.1182 XX= -0.7458 YX= 0.0032 ZX= 0.1307 XY= 0.0169 YY= -0.7431 ZY= -0.2819 XZ= 0.3522 YZ= -0.3770 ZZ= 2.2930 Eigenvalues: -0.8077 -0.7350 2.3469 205 Bq Isotropic = 0.2628 Anisotropy = 3.0666 XX= -0.7343 YX= 0.0030 ZX= 0.1285 XY= 0.0166 YY= -0.7324 ZY= -0.2753 XZ= 0.3441 YZ= -0.3680 ZZ= 2.2550 Eigenvalues: -0.7949 -0.7240 2.3072 206 Bq Isotropic = 0.2576 Anisotropy = 3.0162 XX= -0.7230 YX= 0.0029 ZX= 0.1262 XY= 0.0163 YY= -0.7219 ZY= -0.2690 XZ= 0.3362 YZ= -0.3592 ZZ= 2.2177 Eigenvalues: -0.7823 -0.7133 2.2684 207 Bq Isotropic = 0.2526 Anisotropy = 2.9667 XX= -0.7119 YX= 0.0028 ZX= 0.1241 XY= 0.0159 YY= -0.7115 ZY= -0.2628 XZ= 0.3285 YZ= -0.3507 ZZ= 2.1812 Eigenvalues: -0.7700 -0.7027 2.2304 208 Bq Isotropic = 0.2477 Anisotropy = 2.9183 XX= -0.7011 YX= 0.0026 ZX= 0.1219 XY= 0.0156 YY= -0.7013 ZY= -0.2568 XZ= 0.3210 YZ= -0.3425 ZZ= 2.1454 Eigenvalues: -0.7579 -0.6924 2.1932 209 Bq Isotropic = 0.2429 Anisotropy = 2.8710 XX= -0.6905 YX= 0.0025 ZX= 0.1198 XY= 0.0153 YY= -0.6912 ZY= -0.2510 XZ= 0.3138 YZ= -0.3345 ZZ= 2.1104 Eigenvalues: -0.7460 -0.6822 2.1569 210 Bq Isotropic = 0.2382 Anisotropy = 2.8245 XX= -0.6801 YX= 0.0024 ZX= 0.1177 XY= 0.0150 YY= -0.6813 ZY= -0.2453 XZ= 0.3067 YZ= -0.3268 ZZ= 2.0761 Eigenvalues: -0.7344 -0.6721 2.1213 211 Bq Isotropic = 0.2337 Anisotropy = 2.7791 XX= -0.6698 YX= 0.0024 ZX= 0.1157 XY= 0.0146 YY= -0.6716 ZY= -0.2398 XZ= 0.2999 YZ= -0.3193 ZZ= 2.0425 Eigenvalues: -0.7230 -0.6623 2.0864 212 Bq Isotropic = 0.2293 Anisotropy = 2.7345 XX= -0.6598 YX= 0.0023 ZX= 0.1137 XY= 0.0143 YY= -0.6620 ZY= -0.2345 XZ= 0.2932 YZ= -0.3121 ZZ= 2.0097 Eigenvalues: -0.7119 -0.6526 2.0523 213 Bq Isotropic = 0.2250 Anisotropy = 2.6909 XX= -0.6500 YX= 0.0022 ZX= 0.1117 XY= 0.0140 YY= -0.6526 ZY= -0.2293 XZ= 0.2867 YZ= -0.3050 ZZ= 1.9774 Eigenvalues: -0.7009 -0.6431 2.0189 214 Bq Isotropic = 0.2208 Anisotropy = 2.6482 XX= -0.6403 YX= 0.0022 ZX= 0.1098 XY= 0.0137 YY= -0.6433 ZY= -0.2243 XZ= 0.2804 YZ= -0.2982 ZZ= 1.9459 Eigenvalues: -0.6902 -0.6338 1.9862 215 Bq Isotropic = 0.2167 Anisotropy = 2.6063 XX= -0.6309 YX= 0.0021 ZX= 0.1079 XY= 0.0134 YY= -0.6341 ZY= -0.2194 XZ= 0.2743 YZ= -0.2915 ZZ= 1.9150 Eigenvalues: -0.6796 -0.6246 1.9542 216 Bq Isotropic = 0.2127 Anisotropy = 2.5653 XX= -0.6216 YX= 0.0021 ZX= 0.1060 XY= 0.0132 YY= -0.6251 ZY= -0.2146 XZ= 0.2683 YZ= -0.2851 ZZ= 1.8847 Eigenvalues: -0.6693 -0.6156 1.9228 217 Bq Isotropic = 0.2087 Anisotropy = 2.5251 XX= -0.6125 YX= 0.0020 ZX= 0.1042 XY= 0.0129 YY= -0.6163 ZY= -0.2100 XZ= 0.2625 YZ= -0.2788 ZZ= 1.8550 Eigenvalues: -0.6592 -0.6067 1.8921 218 Bq Isotropic = 0.2049 Anisotropy = 2.4857 XX= -0.6035 YX= 0.0020 ZX= 0.1024 XY= 0.0126 YY= -0.6076 ZY= -0.2055 XZ= 0.2569 YZ= -0.2727 ZZ= 1.8259 Eigenvalues: -0.6493 -0.5980 1.8621 219 Bq Isotropic = 0.2012 Anisotropy = 2.4471 XX= -0.5948 YX= 0.0020 ZX= 0.1006 XY= 0.0123 YY= -0.5990 ZY= -0.2011 XZ= 0.2514 YZ= -0.2668 ZZ= 1.7974 Eigenvalues: -0.6395 -0.5894 1.8326 220 Bq Isotropic = 0.1976 Anisotropy = 2.4093 XX= -0.5862 YX= 0.0019 ZX= 0.0989 XY= 0.0121 YY= -0.5906 ZY= -0.1968 XZ= 0.2460 YZ= -0.2611 ZZ= 1.7695 Eigenvalues: -0.6300 -0.5810 1.8038 221 Bq Isotropic = 0.1940 Anisotropy = 2.3722 XX= -0.5777 YX= 0.0019 ZX= 0.0972 XY= 0.0118 YY= -0.5823 ZY= -0.1927 XZ= 0.2408 YZ= -0.2555 ZZ= 1.7422 Eigenvalues: -0.6206 -0.5728 1.7755 222 Bq Isotropic = 0.1906 Anisotropy = 2.3358 XX= -0.5694 YX= 0.0019 ZX= 0.0955 XY= 0.0116 YY= -0.5742 ZY= -0.1886 XZ= 0.2358 YZ= -0.2501 ZZ= 1.7153 Eigenvalues: -0.6114 -0.5647 1.7478 223 Bq Isotropic = 0.1872 Anisotropy = 2.3002 XX= -0.5613 YX= 0.0019 ZX= 0.0938 XY= 0.0113 YY= -0.5662 ZY= -0.1847 XZ= 0.2308 YZ= -0.2448 ZZ= 1.6891 Eigenvalues: -0.6024 -0.5567 1.7207 224 Bq Isotropic = 0.1839 Anisotropy = 2.2653 XX= -0.5533 YX= 0.0019 ZX= 0.0922 XY= 0.0111 YY= -0.5583 ZY= -0.1809 XZ= 0.2260 YZ= -0.2396 ZZ= 1.6633 Eigenvalues: -0.5935 -0.5489 1.6941 225 Bq Isotropic = 0.1807 Anisotropy = 2.2310 XX= -0.5454 YX= 0.0019 ZX= 0.0906 XY= 0.0108 YY= -0.5505 ZY= -0.1771 XZ= 0.2213 YZ= -0.2346 ZZ= 1.6380 Eigenvalues: -0.5848 -0.5412 1.6681 226 Bq Isotropic = 0.1775 Anisotropy = 2.1975 XX= -0.5377 YX= 0.0019 ZX= 0.0891 XY= 0.0106 YY= -0.5429 ZY= -0.1735 XZ= 0.2168 YZ= -0.2298 ZZ= 1.6133 Eigenvalues: -0.5763 -0.5336 1.6425 227 Bq Isotropic = 0.1745 Anisotropy = 2.1645 XX= -0.5302 YX= 0.0019 ZX= 0.0876 XY= 0.0104 YY= -0.5354 ZY= -0.1700 XZ= 0.2123 YZ= -0.2250 ZZ= 1.5890 Eigenvalues: -0.5679 -0.5262 1.6175 228 Bq Isotropic = 0.1715 Anisotropy = 2.1323 XX= -0.5227 YX= 0.0019 ZX= 0.0861 XY= 0.0102 YY= -0.5281 ZY= -0.1665 XZ= 0.2080 YZ= -0.2204 ZZ= 1.5652 Eigenvalues: -0.5597 -0.5189 1.5930 229 Bq Isotropic = 0.1685 Anisotropy = 2.1006 XX= -0.5154 YX= 0.0019 ZX= 0.0846 XY= 0.0099 YY= -0.5208 ZY= -0.1632 XZ= 0.2037 YZ= -0.2159 ZZ= 1.5418 Eigenvalues: -0.5517 -0.5117 1.5689 230 Bq Isotropic = 0.1657 Anisotropy = 2.0695 XX= -0.5083 YX= 0.0019 ZX= 0.0832 XY= 0.0097 YY= -0.5137 ZY= -0.1599 XZ= 0.1996 YZ= -0.2115 ZZ= 1.5189 Eigenvalues: -0.5438 -0.5046 1.5453 231 Bq Isotropic = 0.1628 Anisotropy = 2.0391 XX= -0.5012 YX= 0.0019 ZX= 0.0818 XY= 0.0095 YY= -0.5067 ZY= -0.1567 XZ= 0.1956 YZ= -0.2073 ZZ= 1.4965 Eigenvalues: -0.5360 -0.4977 1.5222 232 Bq Isotropic = 0.1601 Anisotropy = 2.0092 XX= -0.4943 YX= 0.0020 ZX= 0.0804 XY= 0.0093 YY= -0.4998 ZY= -0.1536 XZ= 0.1917 YZ= -0.2031 ZZ= 1.4745 Eigenvalues: -0.5284 -0.4909 1.4996 233 Bq Isotropic = 0.1574 Anisotropy = 1.9799 XX= -0.4875 YX= 0.0020 ZX= 0.0790 XY= 0.0091 YY= -0.4931 ZY= -0.1505 XZ= 0.1879 YZ= -0.1991 ZZ= 1.4528 Eigenvalues: -0.5209 -0.4842 1.4773 234 Bq Isotropic = 0.1548 Anisotropy = 1.9511 XX= -0.4808 YX= 0.0020 ZX= 0.0777 XY= 0.0089 YY= -0.4864 ZY= -0.1476 XZ= 0.1842 YZ= -0.1951 ZZ= 1.4316 Eigenvalues: -0.5136 -0.4776 1.4556 235 Bq Isotropic = 0.1522 Anisotropy = 1.9229 XX= -0.4743 YX= 0.0020 ZX= 0.0764 XY= 0.0087 YY= -0.4799 ZY= -0.1447 XZ= 0.1805 YZ= -0.1913 ZZ= 1.4109 Eigenvalues: -0.5064 -0.4711 1.4342 236 Bq Isotropic = 0.1497 Anisotropy = 1.8952 XX= -0.4678 YX= 0.0020 ZX= 0.0751 XY= 0.0086 YY= -0.4734 ZY= -0.1419 XZ= 0.1770 YZ= -0.1875 ZZ= 1.3904 Eigenvalues: -0.4993 -0.4647 1.4132 237 Bq Isotropic = 0.1473 Anisotropy = 1.8680 XX= -0.4615 YX= 0.0020 ZX= 0.0738 XY= 0.0084 YY= -0.4671 ZY= -0.1391 XZ= 0.1735 YZ= -0.1839 ZZ= 1.3704 Eigenvalues: -0.4923 -0.4585 1.3926 238 Bq Isotropic = 0.1449 Anisotropy = 1.8414 XX= -0.4553 YX= 0.0021 ZX= 0.0726 XY= 0.0082 YY= -0.4609 ZY= -0.1364 XZ= 0.1702 YZ= -0.1803 ZZ= 1.3508 Eigenvalues: -0.4855 -0.4523 1.3725 239 Bq Isotropic = 0.1425 Anisotropy = 1.8152 XX= -0.4492 YX= 0.0021 ZX= 0.0714 XY= 0.0080 YY= -0.4547 ZY= -0.1338 XZ= 0.1669 YZ= -0.1768 ZZ= 1.3315 Eigenvalues: -0.4788 -0.4463 1.3527 240 Bq Isotropic = 0.1402 Anisotropy = 1.7895 XX= -0.4431 YX= 0.0021 ZX= 0.0702 XY= 0.0079 YY= -0.4487 ZY= -0.1313 XZ= 0.1637 YZ= -0.1734 ZZ= 1.3126 Eigenvalues: -0.4722 -0.4403 1.3332 241 Bq Isotropic = 0.1380 Anisotropy = 1.7643 XX= -0.4372 YX= 0.0021 ZX= 0.0690 XY= 0.0077 YY= -0.4428 ZY= -0.1288 XZ= 0.1605 YZ= -0.1701 ZZ= 1.2940 Eigenvalues: -0.4657 -0.4345 1.3142 242 Bq Isotropic = 0.1358 Anisotropy = 1.7395 XX= -0.4314 YX= 0.0021 ZX= 0.0679 XY= 0.0075 YY= -0.4370 ZY= -0.1263 XZ= 0.1575 YZ= -0.1669 ZZ= 1.2758 Eigenvalues: -0.4594 -0.4287 1.2955 243 Bq Isotropic = 0.1336 Anisotropy = 1.7152 XX= -0.4257 YX= 0.0022 ZX= 0.0668 XY= 0.0074 YY= -0.4313 ZY= -0.1239 XZ= 0.1545 YZ= -0.1637 ZZ= 1.2579 Eigenvalues: -0.4531 -0.4231 1.2771 244 Bq Isotropic = 0.1315 Anisotropy = 1.6914 XX= -0.4201 YX= 0.0022 ZX= 0.0657 XY= 0.0072 YY= -0.4256 ZY= -0.1216 XZ= 0.1516 YZ= -0.1606 ZZ= 1.2403 Eigenvalues: -0.4470 -0.4175 1.2591 245 Bq Isotropic = 0.1295 Anisotropy = 1.6679 XX= -0.4146 YX= 0.0022 ZX= 0.0646 XY= 0.0071 YY= -0.4201 ZY= -0.1194 XZ= 0.1487 YZ= -0.1576 ZZ= 1.2231 Eigenvalues: -0.4410 -0.4121 1.2414 246 Bq Isotropic = 0.1274 Anisotropy = 1.6449 XX= -0.4092 YX= 0.0022 ZX= 0.0635 XY= 0.0069 YY= -0.4146 ZY= -0.1171 XZ= 0.1459 YZ= -0.1547 ZZ= 1.2061 Eigenvalues: -0.4350 -0.4067 1.2241 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Mon Sep 1 08:26:02 2025, MaxMem= 60397977600 cpu: 17836.3 elap: 214.2 (Enter /sob/g16/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. ********************************************************************** Alpha occ. eigenvalues -- -19.04518 -19.04496 -19.04344 -19.04323 -19.04224 Alpha occ. eigenvalues -- -19.04195 -19.04084 -19.04072 -19.04029 -19.04018 Alpha occ. eigenvalues -- -19.04006 -19.03993 -19.03983 -19.03978 -19.03958 Alpha occ. eigenvalues -- -19.03939 -19.03760 -19.03757 -19.03690 -19.03659 Alpha occ. eigenvalues -- -10.11712 -10.11710 -10.11702 -10.11698 -10.11688 Alpha occ. eigenvalues -- -10.11680 -10.11621 -10.11600 -10.11596 -10.11595 Alpha occ. eigenvalues -- -10.11578 -10.11575 -10.11559 -10.11538 -10.11520 Alpha occ. eigenvalues -- -10.11515 -10.11511 -10.11510 -10.11324 -10.11300 Alpha occ. eigenvalues -- -6.61968 -3.10797 -3.10776 -3.10710 -3.10690 Alpha occ. eigenvalues -- -3.10665 -1.84567 -1.84548 -1.84471 -1.84453 Alpha occ. eigenvalues -- -1.84310 -1.83722 -1.83665 -1.83657 -1.83602 Alpha occ. eigenvalues -- -1.83561 -1.83528 -1.83513 -1.83321 -1.83303 Alpha occ. eigenvalues -- -1.83287 -0.95159 -0.95141 -0.94796 -0.94773 Alpha occ. eigenvalues -- -0.94524 -0.94512 -0.94464 -0.94410 -0.94394 Alpha occ. eigenvalues -- -0.94370 -0.94319 -0.94294 -0.94238 -0.94223 Alpha occ. eigenvalues -- -0.94042 -0.94022 -0.93880 -0.93850 -0.93807 Alpha occ. eigenvalues -- -0.93745 -0.43656 -0.42541 -0.42141 -0.41076 Alpha occ. eigenvalues -- -0.40879 -0.38670 -0.38326 -0.38139 -0.38097 Alpha occ. eigenvalues -- -0.37877 -0.37816 -0.37669 -0.37572 -0.37386 Alpha occ. eigenvalues -- -0.37345 -0.37297 -0.37133 -0.37122 -0.37023 Alpha occ. eigenvalues -- -0.36934 -0.32067 -0.31115 -0.30787 -0.30548 Alpha occ. eigenvalues -- -0.30464 -0.30222 -0.30212 -0.30028 -0.29884 Alpha occ. eigenvalues -- -0.29660 -0.29604 -0.29563 -0.29439 -0.29297 Alpha occ. eigenvalues -- -0.29291 -0.29123 -0.29054 -0.28974 -0.28689 Alpha occ. eigenvalues -- -0.28565 -0.28319 -0.27566 -0.27144 -0.26532 Alpha occ. eigenvalues -- -0.26513 -0.26373 -0.26287 -0.26271 -0.25899 Alpha occ. eigenvalues -- -0.25786 -0.25743 -0.25685 -0.25600 -0.25397 Alpha occ. eigenvalues -- -0.25339 -0.25185 -0.25153 -0.25004 -0.24889 Alpha occ. eigenvalues -- -0.24808 -0.24685 -0.24607 -0.24588 -0.24509 Alpha occ. eigenvalues -- -0.24213 -0.24140 -0.24000 -0.23980 -0.23934 Alpha occ. eigenvalues -- -0.23840 -0.23820 -0.23607 -0.23507 -0.23467 Alpha occ. eigenvalues -- -0.23309 -0.22682 -0.22329 -0.21685 -0.21497 Alpha occ. eigenvalues -- -0.20605 -0.19936 -0.09403 -0.09150 -0.08873 Alpha occ. eigenvalues -- -0.08431 -0.08108 -0.07656 -0.07412 -0.07162 Alpha occ. eigenvalues -- -0.06910 -0.06709 -0.06560 -0.06217 -0.06071 Alpha occ. eigenvalues -- -0.05471 -0.05102 -0.04800 -0.04518 -0.01272 Alpha occ. eigenvalues -- -0.00885 Alpha virt. eigenvalues -- 0.10474 0.12497 0.12631 0.12835 0.13015 Alpha virt. eigenvalues -- 0.13070 0.13121 0.13243 0.13340 0.14106 Alpha virt. eigenvalues -- 0.14473 0.14637 0.14822 0.15159 0.15337 Alpha virt. eigenvalues -- 0.15548 0.15914 0.16116 0.16128 0.16403 Alpha virt. eigenvalues -- 0.16562 0.16613 0.16940 0.17090 0.17277 Alpha virt. eigenvalues -- 0.17418 0.17528 0.17741 0.17763 0.17953 Alpha virt. eigenvalues -- 0.18113 0.18153 0.18256 0.18421 0.18622 Alpha virt. eigenvalues -- 0.18705 0.18766 0.18861 0.18892 0.19081 Alpha virt. eigenvalues -- 0.19266 0.19284 0.19333 0.19355 0.19511 Alpha virt. eigenvalues -- 0.19535 0.19625 0.19738 0.19927 0.20007 Alpha virt. eigenvalues -- 0.20105 0.20197 0.20221 0.20559 0.20751 Alpha virt. eigenvalues -- 0.21018 0.21026 0.21280 0.21448 0.21614 Alpha virt. eigenvalues -- 0.21727 0.21826 0.21849 0.21952 0.22091 Alpha virt. eigenvalues -- 0.22213 0.22458 0.22681 0.22806 0.22932 Alpha virt. eigenvalues -- 0.23683 0.23752 0.24326 0.24565 0.24647 Alpha virt. eigenvalues -- 0.24894 0.25501 0.25526 0.25761 0.26716 Alpha virt. eigenvalues -- 0.26809 0.27556 0.27664 0.27705 0.28070 Alpha virt. eigenvalues -- 0.28353 0.28375 0.28417 0.28490 0.29022 Alpha virt. eigenvalues -- 0.29032 0.29357 0.29380 0.29555 0.29580 Alpha virt. eigenvalues -- 0.29707 0.30245 0.30514 0.30662 0.30682 Alpha virt. eigenvalues -- 0.31127 0.31262 0.31410 0.31540 0.31610 Alpha virt. eigenvalues -- 0.31730 0.32079 0.32326 0.32452 0.32604 Alpha virt. eigenvalues -- 0.32858 0.33109 0.33212 0.33227 0.33477 Alpha virt. eigenvalues -- 0.33537 0.33826 0.34045 0.34825 0.34906 Alpha virt. eigenvalues -- 0.35026 0.35222 0.35283 0.36028 0.36414 Alpha virt. eigenvalues -- 0.36895 0.37019 0.37131 0.37499 0.37586 Alpha virt. eigenvalues -- 0.38104 0.38285 0.38621 0.38908 0.39177 Alpha virt. eigenvalues -- 0.39392 0.39615 0.40263 0.40685 0.41127 Alpha virt. eigenvalues -- 0.41351 0.41627 0.42703 0.43210 0.43362 Alpha virt. eigenvalues -- 0.44106 0.44534 0.44844 0.45097 0.45353 Alpha virt. eigenvalues -- 0.47090 0.47643 0.47770 0.48098 0.48355 Alpha virt. eigenvalues -- 0.48368 0.48650 0.48819 0.48894 0.49148 Alpha virt. eigenvalues -- 0.49407 0.49468 0.49823 0.50042 0.50523 Alpha virt. eigenvalues -- 0.50534 0.50788 0.50813 0.50821 0.51164 Alpha virt. eigenvalues -- 0.51316 0.51332 0.51700 0.52102 0.52150 Alpha virt. eigenvalues -- 0.52220 0.52448 0.52630 0.52933 0.52983 Alpha virt. eigenvalues -- 0.53118 0.53343 0.53406 0.53643 0.53792 Alpha virt. eigenvalues -- 0.53971 0.54092 0.54376 0.54519 0.54534 Alpha virt. eigenvalues -- 0.54695 0.54983 0.55284 0.55295 0.55325 Alpha virt. eigenvalues -- 0.55567 0.56073 0.56162 0.56208 0.56481 Alpha virt. eigenvalues -- 0.56786 0.56961 0.56976 0.57149 0.57303 Alpha virt. eigenvalues -- 0.57751 0.57944 0.57960 0.58014 0.58326 Alpha virt. eigenvalues -- 0.58624 0.58787 0.58813 0.58978 0.59192 Alpha virt. eigenvalues -- 0.59576 0.59816 0.60255 0.60330 0.60562 Alpha virt. eigenvalues -- 0.60572 0.60652 0.61101 0.61457 0.61501 Alpha virt. eigenvalues -- 0.61908 0.62300 0.62323 0.62444 0.62556 Alpha virt. eigenvalues -- 0.62788 0.63001 0.63308 0.63529 0.63919 Alpha virt. eigenvalues -- 0.64077 0.64519 0.64540 0.64936 0.65061 Alpha virt. eigenvalues -- 0.65172 0.65427 0.65662 0.65740 0.66123 Alpha virt. eigenvalues -- 0.66376 0.66847 0.67295 0.67811 0.67847 Alpha virt. eigenvalues -- 0.68328 0.68358 0.68504 0.68677 0.69282 Alpha virt. eigenvalues -- 0.69654 0.70194 0.70609 0.70862 0.71189 Alpha virt. eigenvalues -- 0.71730 0.71734 0.71781 0.72216 0.72360 Alpha virt. eigenvalues -- 0.72781 0.73333 0.73399 0.74305 0.74851 Alpha virt. eigenvalues -- 0.75176 0.75323 0.75530 0.76041 0.76793 Alpha virt. eigenvalues -- 0.77077 0.77191 0.78546 0.79232 0.80267 Alpha virt. eigenvalues -- 0.81384 0.81537 0.81833 0.82736 0.83768 Alpha virt. eigenvalues -- 0.84451 0.84518 0.85560 0.86828 0.87023 Alpha virt. eigenvalues -- 0.89400 0.89785 0.91334 0.91768 0.92952 Alpha virt. eigenvalues -- 0.94755 0.95083 0.96534 0.96658 0.97885 Alpha virt. eigenvalues -- 0.98097 0.98783 0.99829 1.00518 1.00616 Alpha virt. eigenvalues -- 1.01251 1.01837 1.02198 1.02735 1.04333 Alpha virt. eigenvalues -- 1.04768 1.04907 1.05410 1.06711 1.06852 Alpha virt. eigenvalues -- 1.07219 1.07515 1.07848 1.08778 1.09344 Alpha virt. eigenvalues -- 1.09986 1.10007 1.10575 1.10768 1.11422 Alpha virt. eigenvalues -- 1.11746 1.11904 1.12871 1.13185 1.13202 Alpha virt. eigenvalues -- 1.13428 1.14010 1.14051 1.15033 1.15112 Alpha virt. eigenvalues -- 1.15422 1.15639 1.16318 1.16787 1.17034 Alpha virt. eigenvalues -- 1.17056 1.17440 1.18112 1.18181 1.18902 Alpha virt. eigenvalues -- 1.19300 1.20371 1.20557 1.20932 1.21039 Alpha virt. eigenvalues -- 1.21523 1.21749 1.21913 1.22597 1.23020 Alpha virt. eigenvalues -- 1.23312 1.23988 1.24111 1.24910 1.25403 Alpha virt. eigenvalues -- 1.26451 1.27568 1.27941 1.28800 1.29128 Alpha virt. eigenvalues -- 1.30490 1.31249 1.31937 1.33543 1.34010 Alpha virt. eigenvalues -- 1.34677 1.35799 1.36508 1.38681 1.39369 Alpha virt. eigenvalues -- 1.41382 1.42315 1.43069 1.43546 1.44279 Alpha virt. eigenvalues -- 1.44517 1.44772 1.45870 1.45934 1.46070 Alpha virt. eigenvalues -- 1.46496 1.46728 1.47245 1.47378 1.48043 Alpha virt. eigenvalues -- 1.48165 1.48642 1.48949 1.49197 1.49246 Alpha virt. eigenvalues -- 1.50583 1.50639 1.51069 1.51358 1.51788 Alpha virt. eigenvalues -- 1.52128 1.52218 1.52306 1.52422 1.52588 Alpha virt. eigenvalues -- 1.53207 1.53305 1.53530 1.54097 1.54198 Alpha virt. eigenvalues -- 1.54276 1.54475 1.54710 1.55155 1.55304 Alpha virt. eigenvalues -- 1.55729 1.55846 1.56403 1.56667 1.56814 Alpha virt. eigenvalues -- 1.57221 1.57442 1.57540 1.57765 1.57868 Alpha virt. eigenvalues -- 1.58781 1.59202 1.59372 1.59939 1.60682 Alpha virt. eigenvalues -- 1.61122 1.61409 1.62151 1.62178 1.62963 Alpha virt. eigenvalues -- 1.63335 1.63564 1.63830 1.64042 1.64497 Alpha virt. eigenvalues -- 1.64907 1.65898 1.66071 1.66144 1.66831 Alpha virt. eigenvalues -- 1.67108 1.67413 1.68423 1.68832 1.69723 Alpha virt. eigenvalues -- 1.69853 1.70721 1.71299 1.71430 1.71658 Alpha virt. eigenvalues -- 1.72178 1.72362 1.72897 1.72947 1.73307 Alpha virt. eigenvalues -- 1.73709 1.74309 1.74817 1.74948 1.75205 Alpha virt. eigenvalues -- 1.75291 1.75428 1.75499 1.76060 1.76357 Alpha virt. eigenvalues -- 1.76682 1.77305 1.77350 1.77597 1.77905 Alpha virt. eigenvalues -- 1.78252 1.78269 1.78481 1.78655 1.79098 Alpha virt. eigenvalues -- 1.79758 1.79875 1.80435 1.80580 1.81222 Alpha virt. eigenvalues -- 1.81510 1.81646 1.81806 1.82008 1.82169 Alpha virt. eigenvalues -- 1.83014 1.83268 1.83921 1.84292 1.84394 Alpha virt. eigenvalues -- 1.84635 1.84700 1.85059 1.85872 1.86259 Alpha virt. eigenvalues -- 1.86466 1.86997 1.87142 1.87269 1.87785 Alpha virt. eigenvalues -- 1.88624 1.89312 1.89341 1.89548 1.89733 Alpha virt. eigenvalues -- 1.91275 1.91508 1.91931 1.92331 1.93700 Alpha virt. eigenvalues -- 1.94386 1.94613 1.95226 1.96075 1.97045 Alpha virt. eigenvalues -- 1.97373 1.97499 1.98016 1.98138 1.98378 Alpha virt. eigenvalues -- 1.99413 1.99749 1.99927 2.00717 2.00944 Alpha virt. eigenvalues -- 2.01902 2.02383 2.02684 2.03308 2.03675 Alpha virt. eigenvalues -- 2.04622 2.05209 2.05711 2.07587 2.07898 Alpha virt. eigenvalues -- 2.08525 2.09492 2.10058 2.10557 2.11811 Alpha virt. eigenvalues -- 2.12260 2.12573 2.12598 2.12996 2.13069 Alpha virt. eigenvalues -- 2.13864 2.14347 2.14571 2.15181 2.15255 Alpha virt. eigenvalues -- 2.15584 2.15675 2.16030 2.16208 2.16452 Alpha virt. eigenvalues -- 2.16524 2.16700 2.17186 2.17444 2.17621 Alpha virt. eigenvalues -- 2.17985 2.18395 2.18530 2.18678 2.18942 Alpha virt. eigenvalues -- 2.19315 2.19362 2.19666 2.19931 2.20444 Alpha virt. eigenvalues -- 2.20549 2.21268 2.21275 2.21944 2.21963 Alpha virt. eigenvalues -- 2.22338 2.23081 2.23130 2.24242 2.25562 Alpha virt. eigenvalues -- 2.25752 2.26252 2.26396 2.27917 2.28181 Alpha virt. eigenvalues -- 2.29055 2.29721 2.30538 2.31149 2.31515 Alpha virt. eigenvalues -- 2.33635 2.34291 2.36235 2.36498 2.37350 Alpha virt. eigenvalues -- 2.37963 2.39080 2.39400 2.40271 2.41057 Alpha virt. eigenvalues -- 2.41278 2.41740 2.42425 2.42621 2.43460 Alpha virt. eigenvalues -- 2.45969 2.46330 2.47045 2.47195 2.49433 Alpha virt. eigenvalues -- 2.51264 2.51426 2.55226 2.56923 2.57829 Alpha virt. eigenvalues -- 2.59734 2.62320 2.63224 2.64676 2.69028 Alpha virt. eigenvalues -- 2.70102 2.75949 2.76921 2.77333 2.77930 Alpha virt. eigenvalues -- 2.78172 2.78263 2.78455 2.78891 2.78955 Alpha virt. eigenvalues -- 2.79322 2.79501 2.80180 2.80249 2.80688 Alpha virt. eigenvalues -- 2.80748 2.80980 2.81431 2.81936 2.81979 Alpha virt. eigenvalues -- 2.83407 2.83983 2.85080 2.85196 2.87346 Alpha virt. eigenvalues -- 2.89454 2.90492 2.92653 2.93100 2.93683 Alpha virt. eigenvalues -- 2.94652 2.95298 2.95669 2.96421 2.96458 Alpha virt. eigenvalues -- 2.97261 2.97765 2.98035 2.98396 2.99480 Alpha virt. eigenvalues -- 2.99661 3.11326 3.16299 3.17241 3.18280 Alpha virt. eigenvalues -- 3.19050 3.20286 3.20989 3.21584 3.22341 Alpha virt. eigenvalues -- 3.25474 3.25647 3.26913 3.27104 3.28211 Alpha virt. eigenvalues -- 3.30060 3.35113 3.36684 3.37247 3.39190 Alpha virt. eigenvalues -- 3.40090 3.40594 3.43901 3.43943 3.45880 Alpha virt. eigenvalues -- 3.46652 3.53393 3.53629 3.54257 3.54886 Alpha virt. eigenvalues -- 3.57115 3.57162 3.57885 3.58042 3.58696 Alpha virt. eigenvalues -- 3.59283 3.60373 3.62880 3.64087 3.64338 Alpha virt. eigenvalues -- 3.65520 3.66893 3.72489 3.81398 3.86880 Alpha virt. eigenvalues -- 4.02060 4.04791 4.68682 4.68703 4.68742 Alpha virt. eigenvalues -- 4.69779 4.69815 4.70807 4.70829 4.70995 Alpha virt. eigenvalues -- 4.71020 4.71091 4.71172 4.71441 4.71589 Alpha virt. eigenvalues -- 4.71718 4.71767 4.71996 4.72028 4.72967 Alpha virt. eigenvalues -- 4.73033 4.75517 4.86028 4.86518 4.87174 Alpha virt. eigenvalues -- 4.87396 4.87510 4.88152 4.88272 4.88563 Alpha virt. eigenvalues -- 4.88632 4.89460 4.90316 4.90926 4.91207 Alpha virt. eigenvalues -- 4.91297 4.92459 37.07282 37.08806 37.12493 Alpha virt. eigenvalues -- 37.12756 37.13524 37.14028 37.14354 37.16815 Alpha virt. eigenvalues -- 37.17469 37.17657 37.22680 37.24587 37.25523 Alpha virt. eigenvalues -- 37.25926 37.27675 50.64747 50.74133 50.76220 Alpha virt. eigenvalues -- 50.88191 50.90940 Condensed to atoms (all electrons): Mulliken charges: 1 1 Mn -0.579876 2 Mn -0.644338 3 Mn -0.580191 4 Mn -0.493925 5 Mn -0.493178 6 C -0.031606 7 O -0.134915 8 C 0.223784 9 O -0.187090 10 C 0.302808 11 O -0.314921 12 C 0.231983 13 O -0.316133 14 C 0.306782 15 O -0.313141 16 C -0.088436 17 O -0.146744 18 C 0.311915 19 O -0.313486 20 C -0.102110 21 O -0.146085 22 C -0.020876 23 O -0.135465 24 C 0.304197 25 O -0.315049 26 C 0.232727 27 O -0.316751 28 C 0.229551 29 O -0.187702 30 C 0.148722 31 O -0.327815 32 C 0.043070 33 O -0.193054 34 C 0.268472 35 O -0.312714 36 C -0.610288 37 O -0.083837 38 C 0.041310 39 O -0.193209 40 C 0.272489 41 O -0.312486 42 C 0.146428 43 O -0.327326 44 C -0.587000 45 O -0.085146 46 B 3.830655 47 Bq 0.000000 48 Bq 0.000000 49 Bq 0.000000 50 Bq 0.000000 51 Bq 0.000000 52 Bq 0.000000 53 Bq 0.000000 54 Bq 0.000000 55 Bq 0.000000 56 Bq 0.000000 57 Bq 0.000000 58 Bq 0.000000 59 Bq 0.000000 60 Bq 0.000000 61 Bq 0.000000 62 Bq 0.000000 63 Bq 0.000000 64 Bq 0.000000 65 Bq 0.000000 66 Bq 0.000000 67 Bq 0.000000 68 Bq 0.000000 69 Bq 0.000000 70 Bq 0.000000 71 Bq 0.000000 72 Bq 0.000000 73 Bq 0.000000 74 Bq 0.000000 75 Bq 0.000000 76 Bq 0.000000 77 Bq 0.000000 78 Bq 0.000000 79 Bq 0.000000 80 Bq 0.000000 81 Bq 0.000000 82 Bq 0.000000 83 Bq 0.000000 84 Bq 0.000000 85 Bq 0.000000 86 Bq 0.000000 87 Bq 0.000000 88 Bq 0.000000 89 Bq 0.000000 90 Bq 0.000000 91 Bq 0.000000 92 Bq 0.000000 93 Bq 0.000000 94 Bq 0.000000 95 Bq 0.000000 96 Bq 0.000000 97 Bq 0.000000 98 Bq 0.000000 99 Bq 0.000000 100 Bq 0.000000 101 Bq 0.000000 102 Bq 0.000000 103 Bq 0.000000 104 Bq 0.000000 105 Bq 0.000000 106 Bq 0.000000 107 Bq 0.000000 108 Bq 0.000000 109 Bq 0.000000 110 Bq 0.000000 111 Bq 0.000000 112 Bq 0.000000 113 Bq 0.000000 114 Bq 0.000000 115 Bq 0.000000 116 Bq 0.000000 117 Bq 0.000000 118 Bq 0.000000 119 Bq 0.000000 120 Bq 0.000000 121 Bq 0.000000 122 Bq 0.000000 123 Bq 0.000000 124 Bq 0.000000 125 Bq 0.000000 126 Bq 0.000000 127 Bq 0.000000 128 Bq 0.000000 129 Bq 0.000000 130 Bq 0.000000 131 Bq 0.000000 132 Bq 0.000000 133 Bq 0.000000 134 Bq 0.000000 135 Bq 0.000000 136 Bq 0.000000 137 Bq 0.000000 138 Bq 0.000000 139 Bq 0.000000 140 Bq 0.000000 141 Bq 0.000000 142 Bq 0.000000 143 Bq 0.000000 144 Bq 0.000000 145 Bq 0.000000 146 Bq 0.000000 147 Bq 0.000000 148 Bq 0.000000 149 Bq 0.000000 150 Bq 0.000000 151 Bq 0.000000 152 Bq 0.000000 153 Bq 0.000000 154 Bq 0.000000 155 Bq 0.000000 156 Bq 0.000000 157 Bq 0.000000 158 Bq 0.000000 159 Bq 0.000000 160 Bq 0.000000 161 Bq 0.000000 162 Bq 0.000000 163 Bq 0.000000 164 Bq 0.000000 165 Bq 0.000000 166 Bq 0.000000 167 Bq 0.000000 168 Bq 0.000000 169 Bq 0.000000 170 Bq 0.000000 171 Bq 0.000000 172 Bq 0.000000 173 Bq 0.000000 174 Bq 0.000000 175 Bq 0.000000 176 Bq 0.000000 177 Bq 0.000000 178 Bq 0.000000 179 Bq 0.000000 180 Bq 0.000000 181 Bq 0.000000 182 Bq 0.000000 183 Bq 0.000000 184 Bq 0.000000 185 Bq 0.000000 186 Bq 0.000000 187 Bq 0.000000 188 Bq 0.000000 189 Bq 0.000000 190 Bq 0.000000 191 Bq 0.000000 192 Bq 0.000000 193 Bq 0.000000 194 Bq 0.000000 195 Bq 0.000000 196 Bq 0.000000 197 Bq 0.000000 198 Bq 0.000000 199 Bq 0.000000 200 Bq 0.000000 201 Bq 0.000000 202 Bq 0.000000 203 Bq 0.000000 204 Bq 0.000000 205 Bq 0.000000 206 Bq 0.000000 207 Bq 0.000000 208 Bq 0.000000 209 Bq 0.000000 210 Bq 0.000000 211 Bq 0.000000 212 Bq 0.000000 213 Bq 0.000000 214 Bq 0.000000 215 Bq 0.000000 216 Bq 0.000000 217 Bq 0.000000 218 Bq 0.000000 219 Bq 0.000000 220 Bq 0.000000 221 Bq 0.000000 222 Bq 0.000000 223 Bq 0.000000 224 Bq 0.000000 225 Bq 0.000000 226 Bq 0.000000 227 Bq 0.000000 228 Bq 0.000000 229 Bq 0.000000 230 Bq 0.000000 231 Bq 0.000000 232 Bq 0.000000 233 Bq 0.000000 234 Bq 0.000000 235 Bq 0.000000 236 Bq 0.000000 237 Bq 0.000000 238 Bq 0.000000 239 Bq 0.000000 240 Bq 0.000000 241 Bq 0.000000 242 Bq 0.000000 243 Bq 0.000000 244 Bq 0.000000 245 Bq 0.000000 246 Bq 0.000000 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn -0.579876 2 Mn -0.644338 3 Mn -0.580191 4 Mn -0.493925 5 Mn -0.493178 6 C -0.031606 7 O -0.134915 8 C 0.223784 9 O -0.187090 10 C 0.302808 11 O -0.314921 12 C 0.231983 13 O -0.316133 14 C 0.306782 15 O -0.313141 16 C -0.088436 17 O -0.146744 18 C 0.311915 19 O -0.313486 20 C -0.102110 21 O -0.146085 22 C -0.020876 23 O -0.135465 24 C 0.304197 25 O -0.315049 26 C 0.232727 27 O -0.316751 28 C 0.229551 29 O -0.187702 30 C 0.148722 31 O -0.327815 32 C 0.043070 33 O -0.193054 34 C 0.268472 35 O -0.312714 36 C -0.610288 37 O -0.083837 38 C 0.041310 39 O -0.193209 40 C 0.272489 41 O -0.312486 42 C 0.146428 43 O -0.327326 44 C -0.587000 45 O -0.085146 46 B 3.830655 47 Bq 0.000000 48 Bq 0.000000 49 Bq 0.000000 50 Bq 0.000000 51 Bq 0.000000 52 Bq 0.000000 53 Bq 0.000000 54 Bq 0.000000 55 Bq 0.000000 56 Bq 0.000000 57 Bq 0.000000 58 Bq 0.000000 59 Bq 0.000000 60 Bq 0.000000 61 Bq 0.000000 62 Bq 0.000000 63 Bq 0.000000 64 Bq 0.000000 65 Bq 0.000000 66 Bq 0.000000 67 Bq 0.000000 68 Bq 0.000000 69 Bq 0.000000 70 Bq 0.000000 71 Bq 0.000000 72 Bq 0.000000 73 Bq 0.000000 74 Bq 0.000000 75 Bq 0.000000 76 Bq 0.000000 77 Bq 0.000000 78 Bq 0.000000 79 Bq 0.000000 80 Bq 0.000000 81 Bq 0.000000 82 Bq 0.000000 83 Bq 0.000000 84 Bq 0.000000 85 Bq 0.000000 86 Bq 0.000000 87 Bq 0.000000 88 Bq 0.000000 89 Bq 0.000000 90 Bq 0.000000 91 Bq 0.000000 92 Bq 0.000000 93 Bq 0.000000 94 Bq 0.000000 95 Bq 0.000000 96 Bq 0.000000 97 Bq 0.000000 98 Bq 0.000000 99 Bq 0.000000 100 Bq 0.000000 101 Bq 0.000000 102 Bq 0.000000 103 Bq 0.000000 104 Bq 0.000000 105 Bq 0.000000 106 Bq 0.000000 107 Bq 0.000000 108 Bq 0.000000 109 Bq 0.000000 110 Bq 0.000000 111 Bq 0.000000 112 Bq 0.000000 113 Bq 0.000000 114 Bq 0.000000 115 Bq 0.000000 116 Bq 0.000000 117 Bq 0.000000 118 Bq 0.000000 119 Bq 0.000000 120 Bq 0.000000 121 Bq 0.000000 122 Bq 0.000000 123 Bq 0.000000 124 Bq 0.000000 125 Bq 0.000000 126 Bq 0.000000 127 Bq 0.000000 128 Bq 0.000000 129 Bq 0.000000 130 Bq 0.000000 131 Bq 0.000000 132 Bq 0.000000 133 Bq 0.000000 134 Bq 0.000000 135 Bq 0.000000 136 Bq 0.000000 137 Bq 0.000000 138 Bq 0.000000 139 Bq 0.000000 140 Bq 0.000000 141 Bq 0.000000 142 Bq 0.000000 143 Bq 0.000000 144 Bq 0.000000 145 Bq 0.000000 146 Bq 0.000000 147 Bq 0.000000 148 Bq 0.000000 149 Bq 0.000000 150 Bq 0.000000 151 Bq 0.000000 152 Bq 0.000000 153 Bq 0.000000 154 Bq 0.000000 155 Bq 0.000000 156 Bq 0.000000 157 Bq 0.000000 158 Bq 0.000000 159 Bq 0.000000 160 Bq 0.000000 161 Bq 0.000000 162 Bq 0.000000 163 Bq 0.000000 164 Bq 0.000000 165 Bq 0.000000 166 Bq 0.000000 167 Bq 0.000000 168 Bq 0.000000 169 Bq 0.000000 170 Bq 0.000000 171 Bq 0.000000 172 Bq 0.000000 173 Bq 0.000000 174 Bq 0.000000 175 Bq 0.000000 176 Bq 0.000000 177 Bq 0.000000 178 Bq 0.000000 179 Bq 0.000000 180 Bq 0.000000 181 Bq 0.000000 182 Bq 0.000000 183 Bq 0.000000 184 Bq 0.000000 185 Bq 0.000000 186 Bq 0.000000 187 Bq 0.000000 188 Bq 0.000000 189 Bq 0.000000 190 Bq 0.000000 191 Bq 0.000000 192 Bq 0.000000 193 Bq 0.000000 194 Bq 0.000000 195 Bq 0.000000 196 Bq 0.000000 197 Bq 0.000000 198 Bq 0.000000 199 Bq 0.000000 200 Bq 0.000000 201 Bq 0.000000 202 Bq 0.000000 203 Bq 0.000000 204 Bq 0.000000 205 Bq 0.000000 206 Bq 0.000000 207 Bq 0.000000 208 Bq 0.000000 209 Bq 0.000000 210 Bq 0.000000 211 Bq 0.000000 212 Bq 0.000000 213 Bq 0.000000 214 Bq 0.000000 215 Bq 0.000000 216 Bq 0.000000 217 Bq 0.000000 218 Bq 0.000000 219 Bq 0.000000 220 Bq 0.000000 221 Bq 0.000000 222 Bq 0.000000 223 Bq 0.000000 224 Bq 0.000000 225 Bq 0.000000 226 Bq 0.000000 227 Bq 0.000000 228 Bq 0.000000 229 Bq 0.000000 230 Bq 0.000000 231 Bq 0.000000 232 Bq 0.000000 233 Bq 0.000000 234 Bq 0.000000 235 Bq 0.000000 236 Bq 0.000000 237 Bq 0.000000 238 Bq 0.000000 239 Bq 0.000000 240 Bq 0.000000 241 Bq 0.000000 242 Bq 0.000000 243 Bq 0.000000 244 Bq 0.000000 245 Bq 0.000000 246 Bq 0.000000 Electronic spatial extent (au): = 18709.3885 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0306 Y= 0.1014 Z= 0.0011 Tot= 0.1059 Quadrupole moment (field-independent basis, Debye-Ang): XX= -401.2713 YY= -395.9905 ZZ= -366.5525 XY= 0.0017 XZ= 0.2545 YZ= -0.0264 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.3332 YY= -8.0524 ZZ= 21.3855 XY= 0.0017 XZ= 0.2545 YZ= -0.0264 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6011 YYY= -6.2938 ZZZ= 0.0476 XYY= 0.0945 XXY= -0.5726 XXZ= -0.4894 XZZ= 0.0621 YZZ= 5.5991 YYZ= 0.3692 XYZ= 16.8474 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12042.7946 YYYY= -10859.8694 ZZZZ= -5918.5857 XXXY= 0.4569 XXXZ= -23.0810 YYYX= -0.4269 YYYZ= 0.1103 ZZZX= -14.3912 ZZZY= -0.0610 XXYY= -3817.9778 XXZZ= -2917.9682 YYZZ= -2706.5168 XXYZ= -1.0886 YYXZ= 26.2763 ZZXY= -0.1406 N-N= 7.837867689446D+03 E-N=-2.231092556454D+04 KE= 2.559399361907D+03 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Job cpu time: 0 days 10 hours 16 minutes 33.7 seconds. Elapsed time: 0 days 0 hours 7 minutes 13.3 seconds. File lengths (MBytes): RWF= 515 Int= 0 D2E= 0 Chk= 71 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 1 08:26:03 2025.