Entering Gaussian System, Link 0=g09 Input=Ni_NH35_2+.gjf Output=Ni_NH35_2+.log Initial command: /Users/lordri/gaussian/g09/l1.exe /Users/lordri/Documents/00_Teaching/F16_CHM273/Unit3/Gau-12259.inp -scrdir=/Users/lordri/Documents/00_Teaching/F16_CHM273/Unit3/ Entering Link 1 = /Users/lordri/gaussian/g09/l1.exe PID= 12260. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32M-G09RevC.01 23-Sep-2011 9-Nov-2016 ****************************************** %chk=Ni_NH35_2+.chk -------------------------------------------------------- # lsda/6-31g geom=connectivity gfinput iop(6/7=3) nosymm -------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,24=10,25=1,30=1,74=205/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Charge = 2 Multiplicity = 1 Symbolic Z-Matrix: Ni 0.97198 0.7268 0. H 1.47638 1.60045 2.27667 H -0.03683 0.72679 2.27667 H 1.47638 -0.14686 2.27667 H 1.47638 1.60045 -2.27667 H 1.47638 -0.14686 -2.27667 H -0.03683 0.72679 -2.27667 H 3.24865 -0.28201 0.00196 H 3.24865 1.2295 -0.87463 H 3.24865 1.23289 0.87267 H -1.04001 -0.74045 -0.00023 H 0.27065 -1.49716 -0.87354 H 0.2703 -1.49696 0.87377 H -0.60465 2.4454 0.87267 H 0.7073 3.20285 0.00196 H -0.60171 2.44709 -0.87463 N 0.97198 0.7268 1.92 N 2.89198 0.7268 0. N 0.01198 -0.93597 0. N 0.01198 2.38956 0. N 0.97198 0.7268 -1.92 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.971979 0.726795 0.000000 2 1 0 1.476382 1.600447 2.276666 3 1 0 -0.036827 0.726795 2.276666 4 1 0 1.476382 -0.146856 2.276667 5 1 0 1.476381 1.600447 -2.276666 6 1 0 1.476382 -0.146856 -2.276666 7 1 0 -0.036827 0.726795 -2.276667 8 1 0 3.248645 -0.282009 0.001956 9 1 0 3.248645 1.229503 -0.874628 10 1 0 3.248646 1.232891 0.872672 11 1 0 -1.040006 -0.740453 -0.000232 12 1 0 0.270646 -1.497158 -0.873535 13 1 0 0.270297 -1.496957 0.873767 14 1 0 -0.604646 2.445398 0.872672 15 1 0 0.707296 3.202848 0.001956 16 1 0 -0.601712 2.447093 -0.874628 17 7 0 0.971979 0.726795 1.920000 18 7 0 2.891979 0.726795 0.000000 19 7 0 0.011979 -0.935974 0.000000 20 7 0 0.011979 2.389564 0.000000 21 7 0 0.971979 0.726795 -1.920000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 H 2.490160 0.000000 3 H 2.490160 1.747303 0.000000 4 H 2.490161 1.747303 1.747303 0.000000 5 H 2.490160 4.553333 4.877080 4.877080 0.000000 6 H 2.490160 4.877080 4.877080 4.553333 1.747303 7 H 2.490161 4.877080 4.553333 4.877081 1.747303 8 H 2.490160 3.443670 4.121446 2.886779 3.446256 9 H 2.490160 3.634443 4.580142 3.868584 2.290029 10 H 2.490161 2.290681 3.608554 2.648740 3.632403 11 H 2.490160 4.122655 2.888503 3.445117 4.122398 12 H 2.490160 4.579598 3.868368 3.633303 3.608009 13 H 2.490161 3.607863 2.647172 2.290315 4.579714 14 H 2.490160 2.648739 2.290681 3.608554 3.868197 15 H 2.490160 2.886779 3.443670 4.121446 2.889862 16 H 2.490161 3.868583 3.634443 4.580142 2.645939 17 N 1.920000 1.070000 1.070000 1.070000 4.316213 18 N 1.920000 2.819644 3.709597 2.819644 2.819644 19 N 1.920000 3.709597 2.819644 2.819645 3.709597 20 N 1.920000 2.819644 2.819644 3.709598 2.819644 21 N 1.920000 4.316213 4.316213 4.316214 1.070000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 2.889862 4.123607 0.000000 9 H 2.645939 3.607320 1.747303 0.000000 10 H 3.868197 4.579170 1.747303 1.747303 0.000000 11 H 3.444810 2.888137 4.313085 4.799773 4.800894 12 H 2.290391 2.647505 3.333400 4.037717 4.401237 13 H 3.633545 3.868415 3.332674 4.400117 4.040128 14 H 4.579169 3.632403 4.800495 4.402194 4.039559 15 H 4.123607 3.446256 4.313083 3.334808 3.331267 16 H 3.607320 2.290029 4.800171 4.038289 4.399159 17 N 4.316213 4.316214 3.143213 3.639488 2.556607 18 N 2.819644 3.709598 1.070000 1.070000 1.070000 19 N 2.819644 2.819644 3.302073 3.991275 3.992686 20 N 3.709597 2.819645 4.196822 3.547777 3.546190 21 N 1.070000 1.070000 3.145602 2.555138 3.638456 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 H 3.331838 4.399900 4.038278 0.000000 15 H 4.313083 4.800750 4.799916 1.747303 0.000000 16 H 3.334234 4.039569 4.401456 1.747303 1.747303 17 N 3.144549 3.638911 2.555784 2.556607 3.143213 18 N 4.196823 3.546888 3.547078 3.992686 3.302073 19 N 1.070000 1.070000 1.070000 3.546189 4.196822 20 N 3.302072 3.992064 3.991897 1.070000 1.070000 21 N 3.144266 2.555959 3.639034 3.638455 3.145602 16 17 18 19 20 16 H 0.000000 17 N 3.639488 0.000000 18 N 3.991275 2.715290 0.000000 19 N 3.547778 2.715290 3.325538 0.000000 20 N 1.070000 2.715290 3.325538 3.325538 0.000000 21 N 2.555138 3.840000 2.715290 2.715290 2.715290 21 21 N 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry H15N5Ni(2+) Framework group C1[X(H15N5Ni)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3766205 2.0583779 2.0583779 Standard basis: 6-31G (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.7139635000D+05 0.1753002902D-02 0.1072084000D+05 0.1343121925D-01 0.2442129000D+04 0.6627040631D-01 0.6884265000D+03 0.2302507872D+00 0.2206153000D+03 0.4790185733D+00 0.7539373000D+02 0.3523443804D+00 SP 6 1.00 0.000000000000 0.1492532000D+04 0.2370713841D-02 0.3967554145D-02 0.3554013000D+03 0.3160565787D-01 0.3109479114D-01 0.1149534000D+03 0.1266334915D+00 0.1359517050D+00 0.4322043000D+02 -0.2417036837D-01 0.3485136127D+00 0.1759710000D+02 -0.6187774584D+00 0.4625498169D+00 0.7257765000D+01 -0.4576769692D+00 0.2035186074D+00 SP 6 1.00 0.000000000000 0.5935261000D+02 -0.4162002046D-02 -0.7421451709D-02 0.2002181000D+02 0.7425111082D-01 -0.2953409884D-01 0.8614561000D+01 0.2541360028D+00 0.6731851736D-01 0.3660531000D+01 -0.2903477032D+00 0.4016659842D+00 0.1528111000D+01 -0.7302121080D+00 0.4926622807D+00 0.6040570000D+00 -0.2076057023D+00 0.1756892931D+00 SP 3 1.00 0.000000000000 0.2379276000D+01 0.5157890540D-01 -0.1887663036D+00 0.8858390000D+00 0.2707612333D+00 0.1015199019D+00 0.1285290000D+00 -0.1124770554D+01 0.9790906185D+00 SP 1 1.00 0.000000000000 0.4519500000D-01 0.1000000000D+01 0.1000000000D+01 D 3 1.00 0.000000000000 0.2819147000D+02 0.9098880504D-01 0.7523584000D+01 0.3958207784D+00 0.2271228000D+01 0.6947153621D+00 D 1 1.00 0.000000000000 0.6116030000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 **** 20 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 **** 21 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 **** Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 104 basis functions, 264 primitive gaussians, 104 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 583.0242087706 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep J ints in memory in canonical form, NReq=16062879. EnCoef did 100 forward-backward iterations EnCoef did 6 forward-backward iterations SCF Done: E(RS-VWN) = -1786.86242083 A.U. after 18 cycles Convg = 0.1894D-08 -V/T = 2.0013 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -298.01025 -35.48516 -31.07541 -31.03487 -31.03487 Alpha occ. eigenvalues -- -14.25011 -14.25006 -14.22131 -14.22129 -14.22129 Alpha occ. eigenvalues -- -4.07589 -2.76837 -2.69755 -2.69755 -1.15588 Alpha occ. eigenvalues -- -1.14566 -1.11954 -1.11954 -1.11640 -0.81124 Alpha occ. eigenvalues -- -0.81124 -0.79825 -0.79825 -0.77536 -0.76735 Alpha occ. eigenvalues -- -0.76735 -0.76112 -0.75356 -0.75356 -0.71070 Alpha occ. eigenvalues -- -0.65297 -0.63927 -0.62860 -0.62860 -0.47785 Alpha occ. eigenvalues -- -0.47784 -0.41901 -0.41901 Alpha virt. eigenvalues -- -0.40279 -0.36542 -0.32259 -0.30640 -0.30639 Alpha virt. eigenvalues -- -0.25951 -0.25951 -0.24765 -0.24765 -0.24481 Alpha virt. eigenvalues -- -0.20028 -0.19829 -0.19828 -0.19055 -0.18707 Alpha virt. eigenvalues -- -0.18707 -0.10502 -0.10501 -0.06255 -0.04454 Alpha virt. eigenvalues -- 0.01176 0.05162 0.05166 0.13237 0.20778 Alpha virt. eigenvalues -- 0.20782 0.32788 0.32791 0.33078 0.41495 Alpha virt. eigenvalues -- 0.42843 0.43436 0.44676 0.44676 0.45637 Alpha virt. eigenvalues -- 0.45637 0.51104 0.51104 0.51833 0.52382 Alpha virt. eigenvalues -- 0.52383 0.53226 0.55050 0.55051 0.61646 Alpha virt. eigenvalues -- 0.64831 0.66464 0.66464 0.68477 0.70012 Alpha virt. eigenvalues -- 0.70012 0.70477 0.71963 0.71964 0.84037 Alpha virt. eigenvalues -- 1.01731 1.09907 1.09908 1.37204 1.37824 Alpha virt. eigenvalues -- 1.57377 1.57378 1.79983 1.79984 1.84704 Alpha virt. eigenvalues -- 32.16796 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -298.01025 -35.48516 -31.07541 -31.03487 -31.03487 1 1 Ni 1S 0.99594 0.30603 0.00000 0.00000 0.00000 2 2S -0.01357 1.03408 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.91918 -0.38390 4 2PY 0.00000 0.00000 0.00002 0.38390 0.91918 5 2PZ 0.00000 0.00000 0.99590 -0.00001 -0.00001 6 3S 0.01346 0.02202 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00954 -0.00398 8 3PY 0.00000 0.00000 0.00000 0.00398 0.00954 9 3PZ 0.00000 0.00000 0.01050 0.00000 0.00000 10 4S 0.00387 0.01282 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00522 0.00223 12 4PY 0.00000 0.00000 0.00000 -0.00223 -0.00522 13 4PZ 0.00000 0.00000 -0.00918 0.00000 0.00000 14 5S 0.00183 0.00593 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00129 -0.00083 16 5PY 0.00000 0.00000 0.00000 0.00083 0.00129 17 5PZ 0.00000 0.00000 0.00060 0.00000 0.00000 18 6XX 0.00418 -0.00035 0.00000 0.00003 -0.00001 19 6YY 0.00418 -0.00035 0.00000 -0.00003 0.00001 20 6ZZ 0.00420 -0.00143 0.00000 0.00000 0.00000 21 6XY 0.00000 0.00000 0.00000 -0.00001 -0.00003 22 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 7XX 0.00164 0.00475 0.00000 -0.00030 0.00011 25 7YY 0.00164 0.00475 0.00000 0.00030 -0.00011 26 7ZZ 0.00159 0.00500 0.00000 0.00000 0.00000 27 7XY 0.00000 0.00000 0.00000 0.00013 0.00035 28 7XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 7YZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 2 H 1S 0.00000 0.00000 -0.00019 -0.00011 -0.00012 31 2S -0.00019 -0.00058 0.00044 -0.00022 -0.00016 32 3 H 1S 0.00000 0.00000 -0.00020 0.00016 -0.00003 33 2S -0.00019 -0.00058 0.00044 0.00025 -0.00011 34 4 H 1S 0.00000 0.00000 -0.00020 -0.00005 0.00015 35 2S -0.00019 -0.00058 0.00044 -0.00003 0.00027 36 5 H 1S 0.00000 0.00000 0.00020 -0.00011 -0.00012 37 2S -0.00019 -0.00058 -0.00044 -0.00022 -0.00016 38 6 H 1S 0.00000 0.00000 0.00020 -0.00005 0.00015 39 2S -0.00019 -0.00058 -0.00044 -0.00003 0.00027 40 7 H 1S 0.00000 0.00000 0.00020 0.00016 -0.00004 41 2S -0.00019 -0.00058 -0.00044 0.00025 -0.00011 42 8 H 1S -0.00001 -0.00004 0.00000 0.00002 0.00032 43 2S -0.00019 -0.00059 0.00000 0.00027 0.00043 44 9 H 1S -0.00001 -0.00005 0.00021 -0.00013 -0.00013 45 2S -0.00019 -0.00061 0.00036 -0.00036 0.00003 46 10 H 1S -0.00001 -0.00005 -0.00021 -0.00013 -0.00013 47 2S -0.00019 -0.00061 -0.00035 -0.00036 0.00003 48 11 H 1S -0.00001 -0.00004 0.00000 0.00026 -0.00018 49 2S -0.00019 -0.00059 0.00000 0.00024 -0.00045 50 12 H 1S -0.00001 -0.00005 0.00021 -0.00005 0.00017 51 2S -0.00019 -0.00061 0.00035 0.00021 0.00030 52 13 H 1S -0.00001 -0.00005 -0.00021 -0.00005 0.00017 53 2S -0.00019 -0.00061 -0.00035 0.00021 0.00030 54 14 H 1S -0.00001 -0.00005 -0.00021 0.00017 -0.00005 55 2S -0.00019 -0.00061 -0.00035 0.00016 -0.00033 56 15 H 1S -0.00001 -0.00004 0.00000 -0.00029 -0.00014 57 2S -0.00019 -0.00059 0.00000 -0.00051 0.00002 58 16 H 1S -0.00001 -0.00005 0.00021 0.00017 -0.00005 59 2S -0.00019 -0.00061 0.00036 0.00016 -0.00033 60 17 N 1S -0.00001 -0.00002 -0.00008 0.00000 0.00000 61 2S -0.00012 -0.00031 -0.00079 0.00000 0.00000 62 2PX 0.00000 0.00000 0.00000 -0.00010 0.00002 63 2PY 0.00000 0.00000 0.00000 -0.00002 -0.00010 64 2PZ 0.00001 0.00001 0.00012 0.00000 0.00000 65 3S 0.00066 0.00200 0.00386 0.00000 0.00000 66 3PX 0.00000 0.00000 0.00000 0.00090 -0.00028 67 3PY 0.00000 0.00000 0.00000 0.00028 0.00090 68 3PZ -0.00022 -0.00067 -0.00249 0.00000 0.00000 69 18 N 1S -0.00001 -0.00003 0.00000 -0.00005 0.00002 70 2S -0.00015 -0.00049 0.00000 -0.00042 0.00020 71 2PX 0.00003 0.00008 0.00000 -0.00004 0.00002 72 2PY 0.00000 -0.00001 0.00000 -0.00012 -0.00020 73 2PZ 0.00000 0.00000 -0.00015 0.00000 0.00000 74 3S 0.00072 0.00236 0.00000 0.00243 -0.00112 75 3PX -0.00026 -0.00090 0.00000 -0.00105 0.00042 76 3PY 0.00001 0.00002 0.00000 0.00074 0.00129 77 3PZ 0.00000 0.00000 0.00155 0.00000 0.00000 78 19 N 1S -0.00001 -0.00003 0.00000 0.00004 0.00003 79 2S -0.00015 -0.00049 0.00000 0.00039 0.00027 80 2PX -0.00001 -0.00004 0.00000 -0.00011 0.00016 81 2PY -0.00002 -0.00007 0.00000 0.00002 -0.00013 82 2PZ 0.00000 0.00000 -0.00015 0.00000 0.00000 83 3S 0.00072 0.00236 0.00000 -0.00218 -0.00155 84 3PX 0.00014 0.00047 0.00000 0.00020 -0.00146 85 3PY 0.00022 0.00077 0.00000 -0.00114 0.00004 86 3PZ 0.00000 0.00000 0.00155 0.00000 0.00000 87 20 N 1S -0.00001 -0.00003 0.00000 0.00001 -0.00005 88 2S -0.00015 -0.00049 0.00000 0.00004 -0.00047 89 2PX -0.00001 -0.00004 0.00000 -0.00021 0.00003 90 2PY 0.00002 0.00007 0.00000 -0.00011 -0.00004 91 2PZ 0.00000 0.00000 -0.00015 0.00000 0.00000 92 3S 0.00072 0.00236 0.00000 -0.00025 0.00266 93 3PX 0.00013 0.00043 0.00000 0.00121 0.00056 94 3PY -0.00023 -0.00079 0.00000 0.00088 -0.00096 95 3PZ 0.00000 0.00000 0.00155 0.00000 0.00000 96 21 N 1S -0.00001 -0.00002 0.00008 0.00000 0.00000 97 2S -0.00012 -0.00031 0.00079 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 -0.00010 0.00002 99 2PY 0.00000 0.00000 0.00000 -0.00002 -0.00010 100 2PZ -0.00001 -0.00001 0.00012 0.00000 0.00000 101 3S 0.00066 0.00200 -0.00386 0.00000 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00090 -0.00028 103 3PY 0.00000 0.00000 0.00000 0.00028 0.00090 104 3PZ 0.00022 0.00067 -0.00249 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -14.25011 -14.25006 -14.22131 -14.22129 -14.22129 1 1 Ni 1S 0.00000 0.00006 0.00009 0.00001 0.00001 2 2S 0.00000 -0.00019 -0.00029 -0.00002 -0.00004 3 2PX 0.00000 0.00000 0.00001 -0.00004 -0.00003 4 2PY 0.00000 0.00000 0.00000 0.00003 -0.00004 5 2PZ -0.00012 0.00000 0.00000 0.00000 0.00000 6 3S -0.00001 -0.00148 -0.00223 -0.00017 -0.00032 7 3PX 0.00000 0.00000 0.00010 -0.00071 -0.00034 8 3PY 0.00000 0.00000 0.00007 0.00035 -0.00070 9 3PZ -0.00116 0.00001 0.00000 0.00000 0.00000 10 4S -0.00006 -0.00804 -0.01463 -0.00111 -0.00207 11 4PX 0.00000 0.00000 0.00077 -0.00527 -0.00263 12 4PY 0.00000 0.00000 0.00054 0.00270 -0.00526 13 4PZ -0.00968 0.00007 0.00000 0.00000 0.00000 14 5S -0.00005 -0.00703 -0.00505 -0.00038 -0.00071 15 5PX 0.00000 0.00000 -0.00049 0.00289 0.00189 16 5PY 0.00000 0.00000 -0.00026 -0.00194 0.00289 17 5PZ 0.00604 -0.00004 0.00000 0.00000 0.00000 18 6XX 0.00000 0.00005 0.00006 0.00008 0.00005 19 6YY 0.00000 0.00005 0.00008 -0.00007 -0.00003 20 6ZZ 0.00000 -0.00007 0.00014 0.00001 0.00002 21 6XY 0.00000 0.00000 0.00001 0.00004 -0.00009 22 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 7XX -0.00001 -0.00086 -0.00078 -0.00072 -0.00042 25 7YY -0.00001 -0.00086 -0.00096 0.00059 0.00018 26 7ZZ 0.00000 0.00051 -0.00174 -0.00013 -0.00025 27 7XY 0.00000 0.00000 -0.00008 -0.00036 0.00076 28 7XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 7YZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 2 H 1S 0.00005 -0.00008 -0.00004 -0.00004 0.00011 31 2S -0.00440 0.00391 0.00026 0.00068 -0.00006 32 3 H 1S 0.00005 -0.00008 -0.00001 -0.00009 -0.00009 33 2S -0.00440 0.00391 0.00023 -0.00023 0.00066 34 4 H 1S 0.00005 -0.00008 -0.00004 0.00012 -0.00003 35 2S -0.00440 0.00391 0.00040 -0.00039 -0.00048 36 5 H 1S -0.00005 -0.00008 -0.00004 -0.00004 0.00011 37 2S 0.00446 0.00385 0.00026 0.00068 -0.00006 38 6 H 1S -0.00005 -0.00008 -0.00004 0.00012 -0.00003 39 2S 0.00446 0.00385 0.00040 -0.00039 -0.00048 40 7 H 1S -0.00005 -0.00008 -0.00001 -0.00008 -0.00010 41 2S 0.00446 0.00385 0.00022 -0.00023 0.00066 42 8 H 1S 0.00000 -0.00008 0.00004 0.00006 0.00018 43 2S 0.00000 0.00070 0.00337 -0.00428 -0.00055 44 9 H 1S -0.00024 -0.00010 0.00010 0.00015 0.00001 45 2S 0.00059 0.00092 0.00358 -0.00349 -0.00190 46 10 H 1S 0.00024 -0.00010 0.00010 0.00015 0.00001 47 2S -0.00057 0.00093 0.00358 -0.00349 -0.00191 48 11 H 1S 0.00000 -0.00008 0.00008 0.00013 -0.00012 49 2S 0.00001 0.00070 0.00217 0.00160 0.00477 50 12 H 1S -0.00024 -0.00010 0.00014 -0.00006 -0.00010 51 2S 0.00058 0.00092 0.00237 0.00002 0.00480 52 13 H 1S 0.00024 -0.00010 0.00014 -0.00006 -0.00010 53 2S -0.00057 0.00093 0.00237 0.00002 0.00480 54 14 H 1S 0.00024 -0.00010 0.00010 -0.00006 0.00014 55 2S -0.00057 0.00093 0.00296 0.00415 -0.00163 56 15 H 1S 0.00000 -0.00008 0.00009 -0.00017 -0.00003 57 2S 0.00001 0.00070 0.00314 0.00335 -0.00299 58 16 H 1S -0.00024 -0.00010 0.00010 -0.00006 0.00014 59 2S 0.00059 0.00092 0.00296 0.00415 -0.00164 60 17 N 1S -0.69821 0.70803 0.00067 0.00005 0.00009 61 2S -0.02804 0.02749 0.00003 0.00000 0.00000 62 2PX 0.00000 0.00000 -0.00001 0.00017 0.00000 63 2PY 0.00000 0.00000 -0.00002 0.00000 0.00016 64 2PZ -0.00027 0.00057 0.00028 0.00002 0.00004 65 3S 0.02215 -0.01855 -0.00179 -0.00014 -0.00025 66 3PX 0.00000 0.00000 -0.00002 -0.00026 0.00031 67 3PY 0.00000 0.00000 0.00006 -0.00031 -0.00026 68 3PZ -0.00153 -0.00040 0.00080 0.00006 0.00011 69 18 N 1S 0.00000 -0.00051 0.66877 -0.69378 -0.24539 70 2S 0.00000 -0.00017 0.02666 -0.02709 -0.00953 71 2PX 0.00000 0.00026 0.00044 -0.00053 -0.00018 72 2PY 0.00000 0.00003 0.00004 0.00010 -0.00018 73 2PZ 0.00022 0.00000 0.00000 0.00000 0.00000 74 3S -0.00001 -0.00083 -0.01992 0.01914 0.00671 75 3PX 0.00000 -0.00025 0.00114 -0.00009 0.00002 76 3PY 0.00000 -0.00013 -0.00023 -0.00067 0.00128 77 3PZ -0.00005 0.00000 0.00000 0.00000 0.00000 78 19 N 1S 0.00000 -0.00051 0.44789 0.12056 0.87958 79 2S 0.00000 -0.00017 0.01802 0.00474 0.03447 80 2PX 0.00000 -0.00010 -0.00011 -0.00023 -0.00031 81 2PY 0.00000 -0.00024 -0.00026 0.00002 -0.00057 82 2PZ 0.00022 0.00000 0.00000 0.00000 0.00000 83 3S -0.00001 -0.00083 -0.01378 -0.00337 -0.02464 84 3PX 0.00000 0.00001 -0.00071 0.00123 -0.00028 85 3PY 0.00000 0.00028 -0.00084 -0.00076 -0.00027 86 3PZ -0.00005 0.00000 0.00000 0.00000 0.00000 87 20 N 1S 0.00000 -0.00051 0.58399 0.70205 -0.39354 88 2S 0.00000 -0.00017 0.02334 0.02749 -0.01531 89 2PX 0.00000 -0.00015 -0.00018 -0.00036 0.00001 90 2PY 0.00000 0.00021 0.00034 0.00039 -0.00036 91 2PZ 0.00022 0.00000 0.00000 0.00000 0.00000 92 3S -0.00001 -0.00083 -0.01755 -0.01966 0.01068 93 3PX 0.00000 0.00024 -0.00067 0.00055 0.00101 94 3PY 0.00000 -0.00015 0.00089 0.00065 0.00067 95 3PZ -0.00005 0.00000 0.00000 0.00000 0.00000 96 21 N 1S 0.70809 0.69815 0.00066 0.00005 0.00009 97 2S 0.02843 0.02710 0.00003 0.00000 0.00000 98 2PX 0.00000 0.00000 -0.00001 0.00017 0.00000 99 2PY 0.00000 0.00000 -0.00002 0.00000 0.00016 100 2PZ -0.00027 -0.00056 -0.00028 -0.00002 -0.00004 101 3S -0.02241 -0.01824 -0.00179 -0.00014 -0.00025 102 3PX 0.00000 0.00000 -0.00002 -0.00026 0.00031 103 3PY 0.00000 0.00000 0.00006 -0.00031 -0.00026 104 3PZ -0.00152 0.00042 -0.00080 -0.00006 -0.00011 11 12 13 14 15 O O O O O Eigenvalues -- -4.07589 -2.76837 -2.69755 -2.69755 -1.15588 1 1 Ni 1S -0.11580 0.00000 0.00000 0.00000 -0.00654 2 2S -0.45430 0.00000 0.00000 0.00000 -0.01995 3 2PX 0.00000 0.00000 -0.37642 0.00012 0.00000 4 2PY 0.00000 -0.00001 -0.00012 -0.37642 0.00000 5 2PZ 0.00000 -0.37722 0.00000 0.00001 -0.00001 6 3S 1.06697 0.00000 0.00000 -0.00001 0.07999 7 3PX 0.00000 0.00001 1.06366 -0.00035 0.00000 8 3PY 0.00000 0.00002 0.00035 1.06366 0.00000 9 3PZ 0.00000 1.06363 -0.00001 -0.00002 0.00002 10 4S -0.00766 0.00000 0.00000 0.00000 0.04500 11 4PX 0.00000 0.00000 0.01451 -0.00011 -0.00001 12 4PY 0.00000 0.00000 0.00011 0.01451 0.00001 13 4PZ 0.00000 0.00426 0.00000 0.00000 0.00000 14 5S -0.00220 0.00000 0.00000 0.00000 0.07347 15 5PX 0.00000 0.00000 -0.00260 0.00021 0.00000 16 5PY 0.00000 0.00000 -0.00021 -0.00260 0.00000 17 5PZ 0.00000 0.00069 0.00000 0.00000 0.00002 18 6XX 0.00093 0.00000 -0.00127 0.00000 -0.01082 19 6YY 0.00093 0.00000 0.00127 -0.00001 -0.01082 20 6ZZ -0.01760 0.00000 0.00000 0.00000 0.01669 21 6XY 0.00000 0.00000 0.00000 0.00146 0.00000 22 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 7XX -0.00394 0.00000 0.00086 0.00001 0.00233 25 7YY -0.00394 0.00000 -0.00086 -0.00001 0.00233 26 7ZZ -0.00805 0.00000 0.00000 0.00000 0.02430 27 7XY 0.00000 0.00000 0.00001 -0.00099 0.00000 28 7XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 7YZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 2 H 1S 0.00001 -0.00033 0.00001 0.00005 0.07634 31 2S 0.00014 -0.00082 -0.00004 -0.00025 -0.00702 32 3 H 1S 0.00001 -0.00033 -0.00005 -0.00002 0.07634 33 2S 0.00014 -0.00082 0.00023 0.00009 -0.00702 34 4 H 1S 0.00001 -0.00033 0.00004 -0.00003 0.07634 35 2S 0.00014 -0.00082 -0.00020 0.00015 -0.00702 36 5 H 1S 0.00001 0.00033 0.00001 0.00005 0.07641 37 2S 0.00014 0.00082 -0.00003 -0.00025 -0.00702 38 6 H 1S 0.00001 0.00033 0.00004 -0.00003 0.07641 39 2S 0.00014 0.00082 -0.00020 0.00015 -0.00701 40 7 H 1S 0.00001 0.00033 -0.00005 -0.00002 0.07641 41 2S 0.00014 0.00082 0.00023 0.00009 -0.00701 42 8 H 1S 0.00011 0.00000 -0.00013 -0.00023 0.02823 43 2S 0.00004 0.00000 -0.00070 0.00003 -0.00990 44 9 H 1S 0.00010 -0.00008 -0.00016 0.00013 0.03087 45 2S 0.00014 0.00042 -0.00022 -0.00003 -0.00387 46 10 H 1S 0.00010 0.00008 -0.00016 0.00013 0.03086 47 2S 0.00014 -0.00042 -0.00023 -0.00003 -0.00390 48 11 H 1S 0.00011 0.00000 -0.00014 0.00023 0.02822 49 2S 0.00004 0.00000 0.00037 0.00059 -0.00989 50 12 H 1S 0.00010 -0.00008 0.00019 0.00007 0.03086 51 2S 0.00014 0.00042 0.00009 0.00021 -0.00388 52 13 H 1S 0.00010 0.00008 0.00019 0.00007 0.03086 53 2S 0.00014 -0.00042 0.00009 0.00021 -0.00389 54 14 H 1S 0.00010 0.00008 -0.00003 -0.00020 0.03085 55 2S 0.00014 -0.00042 0.00014 -0.00018 -0.00390 56 15 H 1S 0.00011 0.00000 0.00026 0.00001 0.02822 57 2S 0.00004 0.00000 0.00033 -0.00062 -0.00989 58 16 H 1S 0.00010 -0.00008 -0.00003 -0.00020 0.03087 59 2S 0.00014 0.00042 0.00014 -0.00018 -0.00387 60 17 N 1S 0.00022 -0.00155 0.00000 0.00000 -0.13071 61 2S -0.00038 0.00111 0.00000 0.00000 0.26031 62 2PX 0.00000 0.00000 0.00047 0.00000 0.00000 63 2PY 0.00000 0.00000 0.00000 0.00047 0.00000 64 2PZ 0.00051 -0.00302 0.00000 0.00000 0.04028 65 3S -0.00100 0.00488 0.00000 0.00000 0.32038 66 3PX 0.00000 0.00000 -0.00050 0.00002 0.00000 67 3PY 0.00000 0.00000 -0.00002 -0.00050 -0.00001 68 3PZ 0.00030 -0.00182 0.00000 0.00000 0.01084 69 18 N 1S 0.00025 0.00000 -0.00149 0.00000 -0.05097 70 2S 0.00000 0.00000 0.00240 0.00002 0.09902 71 2PX 0.00043 0.00000 -0.00325 0.00001 0.01162 72 2PY 0.00001 0.00000 0.00004 0.00061 0.00083 73 2PZ 0.00000 0.00048 0.00000 0.00000 -0.00001 74 3S -0.00178 0.00000 -0.00037 -0.00004 0.12646 75 3PX 0.00089 0.00000 0.00079 -0.00005 -0.00073 76 3PY -0.00005 0.00000 -0.00023 -0.00124 -0.00269 77 3PZ 0.00000 -0.00008 0.00000 0.00000 0.00001 78 19 N 1S 0.00025 0.00000 0.00075 0.00129 -0.05096 79 2S 0.00000 0.00000 -0.00119 -0.00209 0.09901 80 2PX -0.00021 0.00000 -0.00038 -0.00169 -0.00509 81 2PY -0.00038 0.00000 -0.00167 -0.00227 -0.01047 82 2PZ 0.00000 0.00048 0.00000 0.00000 0.00000 83 3S -0.00178 0.00000 0.00015 0.00034 0.12643 84 3PX -0.00049 0.00000 -0.00061 0.00104 -0.00197 85 3PY -0.00075 0.00000 0.00086 0.00016 0.00197 86 3PZ 0.00000 -0.00008 0.00000 0.00000 0.00000 87 20 N 1S 0.00025 0.00000 0.00074 -0.00129 -0.05096 88 2S 0.00000 0.00000 -0.00121 0.00207 0.09900 89 2PX -0.00022 0.00000 -0.00034 0.00165 -0.00652 90 2PY 0.00037 0.00000 0.00167 -0.00231 0.00964 91 2PZ 0.00000 0.00048 0.00000 0.00000 -0.00001 92 3S -0.00178 0.00000 0.00022 -0.00030 0.12643 93 3PX -0.00040 0.00000 -0.00085 -0.00072 0.00269 94 3PY 0.00080 0.00000 -0.00090 0.00040 0.00072 95 3PZ 0.00000 -0.00008 0.00000 0.00000 0.00001 96 21 N 1S 0.00022 0.00155 0.00000 0.00000 -0.13084 97 2S -0.00038 -0.00111 0.00000 0.00000 0.26055 98 2PX 0.00000 0.00000 0.00046 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00047 0.00000 100 2PZ -0.00051 -0.00302 0.00000 0.00000 -0.04033 101 3S -0.00100 -0.00488 0.00000 0.00000 0.32069 102 3PX 0.00000 0.00000 -0.00050 0.00002 0.00001 103 3PY 0.00000 0.00000 -0.00002 -0.00050 0.00001 104 3PZ -0.00030 -0.00182 0.00000 0.00000 -0.01085 16 17 18 19 20 O O O O O Eigenvalues -- -1.14566 -1.11954 -1.11954 -1.11640 -0.81124 1 1 Ni 1S 0.00000 0.00000 0.00000 -0.00293 0.00000 2 2S -0.00001 0.00000 0.00000 -0.00853 0.00000 3 2PX 0.00000 0.01392 -0.00635 -0.00001 0.00001 4 2PY 0.00000 0.00635 0.01392 0.00001 0.00000 5 2PZ 0.01794 0.00000 0.00000 0.00000 0.00000 6 3S 0.00004 0.00000 -0.00002 0.03651 0.00000 7 3PX 0.00000 -0.04364 0.01952 0.00002 -0.00002 8 3PY 0.00000 -0.01952 -0.04364 -0.00002 0.00001 9 3PZ -0.05516 0.00000 0.00000 0.00000 0.00000 10 4S 0.00001 0.00000 -0.00003 0.02662 0.00001 11 4PX 0.00000 -0.00008 -0.00257 -0.00001 -0.00001 12 4PY 0.00000 0.00259 -0.00009 0.00001 0.00000 13 4PZ 0.00769 0.00001 0.00001 0.00002 -0.00001 14 5S 0.00006 0.00000 -0.00003 0.04457 0.00000 15 5PX 0.00000 0.02878 -0.00781 -0.00001 0.00004 16 5PY 0.00000 0.00781 0.02878 0.00002 0.00000 17 5PZ 0.04947 0.00003 0.00002 0.00001 0.00000 18 6XX -0.00001 0.01644 -0.00743 0.01525 0.00000 19 6YY 0.00000 -0.01644 0.00742 0.01526 0.00000 20 6ZZ 0.00001 0.00000 0.00002 -0.03316 0.00000 21 6XY 0.00000 -0.00857 -0.01898 -0.00001 0.00000 22 6XZ 0.00000 0.00000 0.00000 0.00000 -0.06714 23 6YZ 0.00000 0.00000 0.00000 0.00000 0.01190 24 7XX 0.00000 0.01180 -0.00531 0.01614 0.00000 25 7YY 0.00000 -0.01180 0.00528 0.01614 0.00000 26 7ZZ 0.00001 0.00000 0.00001 -0.01855 0.00000 27 7XY 0.00000 -0.00611 -0.01362 -0.00001 0.00000 28 7XZ 0.00000 0.00000 0.00000 0.00000 -0.04694 29 7YZ 0.00000 0.00000 0.00000 0.00000 0.00843 30 2 H 1S 0.08828 0.00296 0.00206 -0.04085 -0.05392 31 2S -0.01521 -0.00171 -0.00546 -0.00151 -0.02927 32 3 H 1S 0.08828 -0.00324 0.00157 -0.04085 0.14437 33 2S -0.01521 0.00557 0.00125 -0.00151 0.07113 34 4 H 1S 0.08828 0.00028 -0.00355 -0.04085 -0.09045 35 2S -0.01521 -0.00388 0.00420 -0.00151 -0.04187 36 5 H 1S -0.08821 0.00295 0.00206 -0.04085 0.05394 37 2S 0.01519 -0.00171 -0.00546 -0.00151 0.02928 38 6 H 1S -0.08822 0.00027 -0.00356 -0.04085 0.09070 39 2S 0.01519 -0.00387 0.00423 -0.00150 0.04196 40 7 H 1S -0.08821 -0.00326 0.00156 -0.04085 -0.14465 41 2S 0.01519 0.00560 0.00125 -0.00150 -0.07123 42 8 H 1S 0.00002 0.09173 -0.04314 0.06499 -0.00021 43 2S -0.00002 -0.00768 0.00999 -0.00495 -0.00012 44 9 H 1S -0.00531 0.09423 -0.04167 0.06417 0.09096 45 2S 0.00110 -0.00628 -0.00189 -0.00641 0.04930 46 10 H 1S 0.00532 0.09423 -0.04166 0.06417 -0.09076 47 2S -0.00111 -0.00631 -0.00191 -0.00640 -0.04919 48 11 H 1S 0.00002 -0.08319 -0.05792 0.06500 -0.00005 49 2S -0.00001 0.01249 0.00166 -0.00496 -0.00001 50 12 H 1S -0.00530 -0.08316 -0.06082 0.06418 -0.02099 51 2S 0.00110 0.00150 0.00641 -0.00640 -0.00401 52 13 H 1S 0.00534 -0.08316 -0.06082 0.06418 0.02104 53 2S -0.00111 0.00150 0.00640 -0.00640 0.00404 54 14 H 1S 0.00532 -0.01105 0.10238 0.06426 0.06976 55 2S -0.00111 0.00480 -0.00451 -0.00641 0.04518 56 15 H 1S 0.00002 -0.00852 0.10095 0.06508 0.00014 57 2S -0.00002 -0.00480 -0.01164 -0.00497 0.00004 58 16 H 1S -0.00531 -0.01105 0.10238 0.06426 -0.06989 59 2S 0.00110 0.00479 -0.00449 -0.00642 -0.04523 60 17 N 1S -0.14705 0.00000 -0.00005 0.06702 0.00000 61 2S 0.29409 -0.00001 0.00010 -0.13853 0.00000 62 2PX 0.00000 0.00873 -0.00443 0.00000 -0.28041 63 2PY 0.00000 0.00443 0.00873 0.00001 0.04271 64 2PZ 0.05477 0.00000 0.00002 -0.03273 0.00000 65 3S 0.36047 -0.00001 0.00010 -0.16074 0.00001 66 3PX 0.00000 0.01016 -0.00334 0.00000 -0.17831 67 3PY -0.00001 0.00335 0.01016 0.00000 0.02948 68 3PZ 0.02395 0.00000 0.00002 -0.01787 0.00000 69 18 N 1S -0.00002 -0.15433 0.06968 -0.10785 0.00001 70 2S 0.00003 0.30936 -0.13991 0.21488 -0.00003 71 2PX 0.00000 0.05975 -0.02688 0.04177 -0.00003 72 2PY 0.00000 0.00096 0.00077 -0.00035 -0.00001 73 2PZ 0.01054 0.00000 0.00000 0.00000 -0.19789 74 3S 0.00005 0.37381 -0.16770 0.26723 -0.00004 75 3PX 0.00001 0.02275 -0.01087 0.01546 -0.00003 76 3PY 0.00000 -0.00213 0.00220 0.00079 -0.00002 77 3PZ 0.00191 0.00002 -0.00001 0.00000 -0.12207 78 19 N 1S -0.00003 0.13745 0.09890 -0.10786 0.00000 79 2S 0.00007 -0.27572 -0.19812 0.21490 0.00000 80 2PX 0.00000 0.02672 0.01811 -0.02119 0.00006 81 2PY -0.00001 0.04592 0.03380 -0.03600 -0.00004 82 2PZ 0.01054 0.00000 0.00000 0.00000 0.05217 83 3S 0.00008 -0.33196 -0.24009 0.26726 -0.00001 84 3PX 0.00000 0.01296 0.00778 -0.00704 0.00004 85 3PY 0.00000 0.01652 0.01199 -0.01379 -0.00002 86 3PZ 0.00190 0.00000 0.00000 0.00000 0.04008 87 20 N 1S -0.00002 0.01686 -0.16840 -0.10800 -0.00001 88 2S 0.00003 -0.03358 0.33767 0.21518 0.00003 89 2PX 0.00000 0.00429 -0.03296 -0.02061 -0.00003 90 2PY 0.00000 -0.00515 0.05619 0.03640 0.00001 91 2PZ 0.01054 0.00000 0.00000 0.00000 0.14568 92 3S 0.00005 -0.04178 0.40735 0.26758 0.00005 93 3PX 0.00000 0.00171 -0.01001 -0.00843 0.00001 94 3PY 0.00001 -0.00128 0.02322 0.01302 0.00004 95 3PZ 0.00191 0.00000 0.00002 0.00000 0.08195 96 21 N 1S 0.14694 0.00002 -0.00003 0.06701 0.00000 97 2S -0.29387 -0.00004 0.00007 -0.13853 -0.00001 98 2PX 0.00000 0.00873 -0.00443 0.00000 0.28094 99 2PY 0.00000 0.00443 0.00873 0.00001 -0.04296 100 2PZ 0.05474 0.00001 -0.00002 0.03273 0.00001 101 3S -0.36021 -0.00004 0.00008 -0.16070 -0.00001 102 3PX 0.00000 0.01018 -0.00336 0.00000 0.17867 103 3PY -0.00001 0.00334 0.01018 0.00001 -0.02965 104 3PZ 0.02394 0.00001 -0.00001 0.01789 0.00001 21 22 23 24 25 O O O O O Eigenvalues -- -0.81124 -0.79825 -0.79825 -0.77536 -0.76735 1 1 Ni 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.01289 0.00191 0.00000 0.00341 4 2PY 0.00000 -0.00190 0.01289 0.00001 -0.00158 5 2PZ 0.00000 0.00000 0.00000 0.01633 0.00001 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00001 -0.03672 -0.00613 0.00000 -0.00876 8 3PY 0.00000 0.00613 -0.03671 -0.00002 0.00339 9 3PZ 0.00000 0.00000 0.00001 -0.04836 -0.00002 10 4S 0.00003 0.00003 -0.00007 -0.00005 0.00007 11 4PX -0.00002 0.02959 -0.00017 0.00001 0.01406 12 4PY -0.00004 0.00021 0.02958 0.00004 -0.01089 13 4PZ -0.00002 0.00000 -0.00001 0.02728 0.00001 14 5S 0.00000 0.00000 0.00002 0.00006 -0.00003 15 5PX 0.00001 0.03059 0.00315 0.00001 0.02399 16 5PY 0.00004 -0.00315 0.03060 0.00003 -0.01308 17 5PZ 0.00000 0.00000 0.00001 0.01989 0.00002 18 6XX 0.00000 -0.01363 0.00047 0.00000 -0.02821 19 6YY -0.00001 0.01363 -0.00047 0.00002 0.02821 20 6ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 21 6XY -0.00001 0.00054 0.01574 0.00004 -0.03293 22 6XZ -0.01190 0.00005 -0.00001 0.00000 -0.00001 23 6YZ -0.06714 -0.00003 0.00000 0.00000 0.00001 24 7XX 0.00001 -0.01012 0.00014 -0.00001 -0.01969 25 7YY 0.00000 0.01013 -0.00017 0.00001 0.01971 26 7ZZ 0.00000 0.00000 -0.00001 -0.00001 0.00001 27 7XY -0.00001 0.00018 0.01169 0.00003 -0.02302 28 7XZ -0.00843 0.00004 -0.00001 0.00000 -0.00001 29 7YZ -0.04693 -0.00002 0.00000 0.00000 0.00001 30 2 H 1S -0.13573 0.04973 0.16206 -0.01472 0.04192 31 2S -0.06531 0.02611 0.07732 0.00317 0.02094 32 3 H 1S 0.02120 -0.16535 -0.03792 -0.01470 0.03547 33 2S 0.00732 -0.08009 -0.01605 0.00317 0.01410 34 4 H 1S 0.11453 0.11562 -0.12412 -0.01474 -0.07741 35 2S 0.05800 0.05398 -0.06131 0.00314 -0.03503 36 5 H 1S 0.13573 0.04972 0.16206 0.01475 0.04192 37 2S 0.06530 0.02610 0.07732 -0.00316 0.02095 38 6 H 1S -0.11463 0.11535 -0.12407 0.01473 -0.07725 39 2S -0.05802 0.05384 -0.06125 -0.00320 -0.03495 40 7 H 1S -0.02111 -0.16507 -0.03800 0.01472 0.03534 41 2S -0.00727 -0.07993 -0.01606 -0.00320 0.01403 42 8 H 1S 0.00002 -0.01468 -0.08272 0.00011 0.14676 43 2S 0.00005 -0.01003 -0.03584 0.00005 0.06869 44 9 H 1S 0.02819 -0.00416 0.04051 -0.12866 -0.07021 45 2S 0.02376 -0.00061 0.02380 -0.06520 -0.04622 46 10 H 1S -0.02819 -0.00414 0.04065 0.12855 -0.07048 47 2S -0.02381 -0.00062 0.02386 0.06513 -0.04634 48 11 H 1S -0.00001 -0.06430 0.05405 0.00001 -0.18659 49 2S 0.00001 -0.02603 0.02659 0.00000 -0.09092 50 12 H 1S -0.09277 0.03722 -0.01667 -0.12862 0.09606 51 2S -0.05452 0.02094 -0.01137 -0.06517 0.04560 52 13 H 1S 0.09278 0.03722 -0.01671 0.12861 0.09604 53 2S 0.05455 0.02097 -0.01139 0.06518 0.04558 54 14 H 1S -0.06448 -0.03322 -0.02401 0.12838 -0.02574 55 2S -0.03069 -0.02041 -0.01252 0.06504 0.00067 56 15 H 1S -0.00021 0.07895 0.02865 0.00042 0.03975 57 2S -0.00014 0.03604 0.00924 0.00019 0.02220 58 16 H 1S 0.06470 -0.03289 -0.02377 -0.12881 -0.02559 59 2S 0.03083 -0.02024 -0.01239 -0.06528 0.00078 60 17 N 1S 0.00000 0.00000 0.00000 0.01095 0.00000 61 2S -0.00001 0.00000 0.00002 -0.02702 -0.00001 62 2PX -0.04291 0.30820 0.07205 -0.00004 -0.07164 63 2PY -0.28063 -0.07227 0.30796 0.00001 0.13272 64 2PZ 0.00000 0.00001 0.00002 -0.07938 -0.00002 65 3S 0.00001 0.00000 0.00001 -0.04588 0.00000 66 3PX -0.02961 0.18028 0.04626 -0.00003 -0.05059 67 3PY -0.17843 -0.04640 0.18013 -0.00001 0.08041 68 3PZ -0.00001 0.00000 0.00003 -0.06153 -0.00003 69 18 N 1S 0.00000 0.01009 0.00345 0.00000 -0.00073 70 2S 0.00000 -0.02151 -0.00642 0.00000 0.00065 71 2PX 0.00001 -0.03959 -0.00867 -0.00001 0.00916 72 2PY -0.00011 0.00512 0.15104 0.00033 -0.26683 73 2PZ -0.05401 0.00005 -0.00013 0.27586 0.00021 74 3S 0.00002 -0.04232 -0.01746 -0.00001 0.00291 75 3PX 0.00000 -0.02313 -0.00963 0.00001 0.01059 76 3PY 0.00000 -0.00189 0.08946 0.00019 -0.15492 77 3PZ -0.02418 0.00006 -0.00008 0.16178 0.00011 78 19 N 1S 0.00000 -0.00206 -0.01046 0.00000 -0.00137 79 2S 0.00000 0.00519 0.02183 0.00000 0.00325 80 2PX -0.00002 0.10492 -0.08853 -0.00007 0.30149 81 2PY 0.00001 -0.07478 0.00653 0.00005 -0.18660 82 2PZ 0.19836 0.00002 -0.00005 0.27587 0.00007 83 3S -0.00002 0.00608 0.04537 0.00000 0.00307 84 3PX -0.00001 0.06631 -0.04973 -0.00005 0.18118 85 3PY 0.00001 -0.04199 0.00002 0.00003 -0.11376 86 3PZ 0.11777 0.00000 -0.00002 0.16177 0.00004 87 20 N 1S 0.00001 -0.00804 0.00701 0.00000 0.00209 88 2S -0.00002 0.01631 -0.01541 0.00000 -0.00391 89 2PX -0.00008 0.10183 0.07655 0.00023 0.08570 90 2PY -0.00005 0.09030 0.00960 0.00012 0.02639 91 2PZ -0.14437 -0.00013 -0.00010 0.27583 0.00004 92 3S -0.00001 0.03626 -0.02794 -0.00001 -0.00593 93 3PX -0.00001 0.05630 0.04777 0.00013 0.06017 94 3PY -0.00002 0.05550 0.01002 0.00009 0.01333 95 3PZ -0.09361 -0.00009 -0.00004 0.16177 0.00006 96 21 N 1S 0.00000 0.00000 0.00001 -0.01096 0.00000 97 2S -0.00001 -0.00001 -0.00001 0.02706 0.00001 98 2PX 0.04274 0.30767 0.07219 0.00002 -0.07138 99 2PY 0.28074 -0.07198 0.30791 0.00001 0.13255 100 2PZ 0.00001 0.00000 0.00003 -0.07942 -0.00004 101 3S -0.00001 0.00000 -0.00003 0.04587 0.00003 102 3PX 0.02951 0.17998 0.04634 0.00000 -0.05044 103 3PY 0.17853 -0.04622 0.18011 -0.00003 0.08030 104 3PZ 0.00001 0.00001 0.00001 -0.06161 -0.00002 26 27 28 29 30 O O O O O Eigenvalues -- -0.76735 -0.76112 -0.75356 -0.75356 -0.71070 1 1 Ni 1S 0.00000 -0.00005 0.00000 0.00000 0.01826 2 2S 0.00000 0.00009 0.00000 0.00000 0.06384 3 2PX 0.00158 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00341 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00104 0.00001 0.00000 -0.21579 7 3PX -0.00339 0.00000 0.00001 0.00001 0.00000 8 3PY -0.00876 0.00000 0.00000 -0.00001 0.00000 9 3PZ 0.00004 0.00000 0.00000 0.00000 0.00000 10 4S -0.00003 0.00921 0.00002 0.00000 0.12710 11 4PX 0.01092 0.00000 0.00000 -0.00001 0.00002 12 4PY 0.01407 0.00000 0.00000 0.00001 -0.00004 13 4PZ -0.00001 0.00000 0.00000 0.00000 -0.00002 14 5S 0.00001 -0.02046 -0.00005 0.00001 -0.02762 15 5PX 0.01309 -0.00001 -0.00002 0.00000 0.00000 16 5PY 0.02399 -0.00001 -0.00002 0.00003 -0.00001 17 5PZ -0.00003 -0.00001 0.00000 0.00000 0.00001 18 6XX -0.02852 -0.00316 -0.00001 -0.00002 0.06254 19 6YY 0.02851 -0.00320 -0.00001 0.00002 0.06255 20 6ZZ 0.00000 0.00629 0.00002 0.00000 -0.11972 21 6XY 0.03257 -0.00001 -0.00001 0.00000 0.00000 22 6XZ -0.00002 0.00001 -0.01119 -0.00500 0.00000 23 6YZ -0.00001 -0.00001 -0.00500 0.01120 0.00000 24 7XX -0.01994 -0.00039 0.00000 -0.00001 0.02560 25 7YY 0.01993 -0.00042 0.00000 0.00001 0.02561 26 7ZZ 0.00000 0.00464 0.00001 0.00000 -0.09930 27 7XY 0.02275 -0.00001 -0.00001 0.00000 0.00000 28 7XZ -0.00001 0.00000 -0.00706 -0.00334 0.00000 29 7YZ -0.00001 0.00000 -0.00334 0.00706 0.00000 30 2 H 1S -0.06511 -0.00202 0.11313 -0.02714 0.04521 31 2S -0.02832 0.00448 0.06067 -0.01752 0.02327 32 3 H 1S 0.06892 -0.00203 -0.08006 -0.08432 0.04520 33 2S 0.03232 0.00449 -0.04548 -0.04373 0.02326 34 4 H 1S -0.00378 -0.00206 -0.03308 0.11146 0.04520 35 2S -0.00400 0.00445 -0.01516 0.06125 0.02326 36 5 H 1S -0.06509 -0.00202 -0.11315 0.02715 0.04520 37 2S -0.02833 0.00447 -0.06066 0.01751 0.02327 38 6 H 1S -0.00373 -0.00199 0.03303 -0.11163 0.04520 39 2S -0.00394 0.00450 0.01516 -0.06134 0.02327 40 7 H 1S 0.06878 -0.00210 0.08010 0.08449 0.04520 41 2S 0.03227 0.00443 0.04553 0.04383 0.02326 42 8 H 1S -0.13074 -0.15674 -0.00024 -0.00030 0.02344 43 2S -0.06534 -0.07716 -0.00013 -0.00013 0.00758 44 9 H 1S 0.07017 0.07915 0.12261 0.10515 0.02515 45 2S 0.02582 0.04496 0.06245 0.05886 0.01202 46 10 H 1S 0.07044 0.07983 -0.12236 -0.10484 0.02514 47 2S 0.02601 0.04533 -0.06228 -0.05871 0.01200 48 11 H 1S -0.06185 -0.15671 -0.00008 -0.00014 0.02347 49 2S -0.02688 -0.07715 -0.00004 -0.00007 0.00759 50 12 H 1S 0.02586 0.07950 -0.15214 0.05364 0.02512 51 2S 0.02716 0.04514 -0.08208 0.02466 0.01200 52 13 H 1S 0.02580 0.07946 0.15222 -0.05350 0.02513 53 2S 0.02715 0.04512 0.08212 -0.02457 0.01200 54 14 H 1S -0.09651 0.07974 -0.02964 0.15841 0.02513 55 2S -0.05326 0.04528 -0.01970 0.08331 0.01200 56 15 H 1S 0.19239 -0.15687 -0.00011 0.00035 0.02346 57 2S 0.09211 -0.07722 -0.00002 0.00017 0.00759 58 16 H 1S -0.09555 0.07938 0.02975 -0.15877 0.02513 59 2S -0.05278 0.04508 0.01976 -0.08352 0.01202 60 17 N 1S -0.00001 0.00136 0.00000 0.00000 0.01353 61 2S 0.00002 -0.00514 -0.00001 0.00000 -0.02011 62 2PX -0.13275 0.00000 0.14085 0.15270 0.00001 63 2PY -0.07152 0.00004 0.15288 -0.14080 0.00001 64 2PZ 0.00005 -0.00743 -0.00002 0.00000 0.31100 65 3S 0.00002 -0.00261 -0.00001 -0.00001 -0.06873 66 3PX -0.08043 0.00001 0.07488 0.08368 0.00000 67 3PY -0.05053 0.00002 0.08377 -0.07485 0.00001 68 3PZ 0.00005 -0.01241 -0.00002 0.00000 0.23324 69 18 N 1S -0.00200 0.00038 0.00000 0.00000 0.00082 70 2S 0.00414 -0.00073 0.00001 0.00001 0.00555 71 2PX 0.01781 0.00212 0.00001 0.00002 0.15362 72 2PY 0.25520 0.29035 -0.00007 0.00015 0.00471 73 2PZ -0.00022 0.00017 -0.26661 -0.22173 -0.00002 74 3S 0.00517 -0.00247 0.00000 0.00000 -0.00736 75 3PX 0.01529 -0.00291 0.00000 0.00001 0.11482 76 3PY 0.15743 0.16906 -0.00006 0.00011 0.00187 77 3PZ -0.00017 0.00009 -0.16366 -0.12972 0.00000 78 19 N 1S 0.00163 0.00038 0.00000 0.00000 0.00082 79 2S -0.00264 -0.00074 0.00000 0.00000 0.00554 80 2PX 0.09824 0.25035 0.00006 0.00025 -0.07277 81 2PY -0.03728 -0.14700 -0.00004 -0.00015 -0.13535 82 2PZ -0.00004 0.00003 0.32535 -0.12001 0.00001 83 3S -0.00510 -0.00247 0.00001 0.00000 -0.00735 84 3PX 0.05655 0.14785 0.00004 0.00015 -0.05580 85 3PY -0.01323 -0.08201 -0.00002 -0.00009 -0.10033 86 3PZ -0.00003 0.00002 0.19417 -0.07686 0.00001 87 20 N 1S 0.00037 0.00038 0.00000 0.00000 0.00082 88 2S -0.00150 -0.00073 0.00000 -0.00001 0.00554 89 2PX 0.31099 -0.25273 -0.00008 0.00001 -0.08086 90 2PY 0.17842 -0.14346 -0.00005 -0.00003 0.13070 91 2PZ -0.00033 -0.00018 -0.05873 0.34180 -0.00002 92 3S -0.00009 -0.00247 0.00000 0.00000 -0.00733 93 3PX 0.18352 -0.14509 -0.00007 0.00001 -0.05899 94 3PY 0.10773 -0.08713 -0.00005 -0.00001 0.09848 95 3PZ -0.00019 -0.00011 -0.03052 0.20661 0.00000 96 21 N 1S 0.00001 0.00136 0.00000 0.00000 0.01353 97 2S -0.00002 -0.00514 -0.00002 0.00000 -0.02012 98 2PX -0.13253 0.00011 -0.14094 -0.15301 0.00000 99 2PY -0.07153 -0.00002 -0.15283 0.14097 0.00000 100 2PZ 0.00007 0.00743 0.00003 -0.00001 -0.31099 101 3S -0.00003 -0.00261 0.00000 0.00001 -0.06875 102 3PX -0.08029 0.00006 -0.07491 -0.08382 -0.00001 103 3PY -0.05051 -0.00001 -0.08374 0.07492 0.00000 104 3PZ 0.00005 0.01241 0.00004 -0.00001 -0.23325 31 32 33 34 35 O O O O O Eigenvalues -- -0.65297 -0.63927 -0.62860 -0.62860 -0.47785 1 1 Ni 1S 0.00660 0.00000 0.00000 0.00000 0.00000 2 2S 0.02346 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.03715 0.01117 0.00000 4 2PY 0.00000 0.00000 -0.01117 -0.03714 0.00000 5 2PZ 0.00001 -0.04834 0.00000 0.00000 0.00000 6 3S -0.07813 0.00000 0.00001 0.00001 0.00000 7 3PX 0.00000 0.00000 0.11001 -0.03298 0.00001 8 3PY 0.00000 0.00000 0.03298 0.11001 0.00000 9 3PZ -0.00002 0.13482 0.00000 0.00000 0.00000 10 4S 0.08761 0.00003 0.00000 0.00003 -0.00001 11 4PX 0.00001 0.00000 -0.06843 0.02110 0.00000 12 4PY -0.00003 0.00000 -0.02116 -0.06839 0.00002 13 4PZ -0.00002 -0.14520 -0.00001 -0.00001 0.00001 14 5S -0.07101 0.00006 0.00001 -0.00002 -0.00003 15 5PX 0.00000 0.00001 0.02617 -0.01411 -0.00013 16 5PY -0.00001 0.00001 0.01410 0.02618 0.00000 17 5PZ 0.00002 0.04288 -0.00001 -0.00001 -0.00001 18 6XX -0.17822 -0.00002 -0.17401 0.05169 0.00004 19 6YY -0.17822 -0.00002 0.17400 -0.05169 -0.00004 20 6ZZ 0.35823 0.00004 0.00000 0.00000 0.00000 21 6XY 0.00000 -0.00001 0.05968 0.20093 0.00002 22 6XZ 0.00000 0.00000 0.00000 0.00000 0.70858 23 6YZ 0.00001 0.00000 0.00000 0.00000 -0.05899 24 7XX -0.11116 -0.00001 -0.11321 0.03352 0.00002 25 7YY -0.11116 -0.00001 0.11321 -0.03350 -0.00002 26 7ZZ 0.22156 0.00002 0.00001 0.00001 0.00000 27 7XY 0.00000 0.00000 0.03869 0.13073 0.00001 28 7XZ 0.00000 0.00000 0.00000 0.00000 0.43548 29 7YZ 0.00000 0.00000 0.00000 0.00000 -0.03692 30 2 H 1S -0.02320 0.04707 0.02394 0.02289 -0.02696 31 2S -0.01461 0.03429 0.01855 0.02019 -0.04212 32 3 H 1S -0.02321 0.04706 -0.03180 0.00929 0.06287 33 2S -0.01461 0.03430 -0.02677 0.00598 0.09882 34 4 H 1S -0.02321 0.04706 0.00786 -0.03218 -0.03591 35 2S -0.01461 0.03430 0.00822 -0.02615 -0.05668 36 5 H 1S -0.02318 -0.04706 0.02394 0.02289 0.02696 37 2S -0.01459 -0.03432 0.01853 0.02017 0.04213 38 6 H 1S -0.02320 -0.04707 0.00786 -0.03218 0.03589 39 2S -0.01460 -0.03433 0.00821 -0.02616 0.05669 40 7 H 1S -0.02320 -0.04707 -0.03180 0.00928 -0.06285 41 2S -0.01460 -0.03433 -0.02677 0.00597 -0.09881 42 8 H 1S 0.03313 0.00009 0.05586 -0.00697 -0.00012 43 2S 0.02252 0.00004 0.04595 0.00858 -0.00013 44 9 H 1S 0.03183 -0.03938 0.05214 -0.01987 0.05416 45 2S 0.03087 -0.02387 0.03227 -0.01666 0.10554 46 10 H 1S 0.03182 0.03930 0.05214 -0.01990 -0.05405 47 2S 0.03081 0.02379 0.03228 -0.01672 -0.10517 48 11 H 1S 0.03314 0.00000 -0.03397 -0.04490 -0.00002 49 2S 0.02252 -0.00001 -0.01555 -0.04409 -0.00004 50 12 H 1S 0.03183 -0.03932 -0.04329 -0.03521 -0.02314 51 2S 0.03084 -0.02382 -0.03061 -0.01960 -0.06661 52 13 H 1S 0.03182 0.03934 -0.04329 -0.03521 0.02316 53 2S 0.03083 0.02383 -0.03060 -0.01961 0.06660 54 14 H 1S 0.03182 0.03929 -0.00884 0.05510 0.03091 55 2S 0.03082 0.02379 -0.00165 0.03631 0.03858 56 15 H 1S 0.03314 0.00009 -0.02189 0.05187 0.00007 57 2S 0.02253 0.00003 -0.03040 0.03551 0.00021 58 16 H 1S 0.03183 -0.03938 -0.00886 0.05509 -0.03099 59 2S 0.03087 -0.02387 -0.00171 0.03627 -0.03892 60 17 N 1S -0.02079 0.03852 0.00000 0.00000 0.00000 61 2S 0.04163 -0.08020 0.00001 0.00000 0.00000 62 2PX 0.00000 0.00000 0.04045 -0.01037 -0.03754 63 2PY 0.00000 0.00001 0.01037 0.04044 0.00873 64 2PZ -0.17727 0.40028 -0.00001 0.00001 0.00000 65 3S 0.11629 -0.13748 0.00000 0.00001 -0.00001 66 3PX 0.00000 0.00000 0.01464 -0.00254 0.08988 67 3PY 0.00000 0.00000 0.00255 0.01464 -0.00292 68 3PZ -0.14522 0.29990 0.00000 0.00000 0.00000 69 18 N 1S 0.01774 0.00000 0.03787 -0.01099 0.00000 70 2S -0.03195 -0.00001 -0.07266 0.02142 0.00000 71 2PX 0.24348 0.00002 0.42445 -0.12713 0.00001 72 2PY -0.00745 0.00000 -0.00311 -0.00811 0.00000 73 2PZ 0.00003 0.06903 0.00001 0.00000 -0.03913 74 3S -0.08220 0.00001 -0.16683 0.04617 -0.00010 75 3PX 0.18434 0.00002 0.33383 -0.10124 -0.00003 76 3PY -0.01060 0.00000 0.00565 0.01476 0.00002 77 3PZ 0.00006 0.04782 -0.00001 0.00001 0.09415 78 19 N 1S 0.01774 0.00000 -0.02845 -0.02730 0.00000 79 2S -0.03195 -0.00001 0.05489 0.05222 0.00000 80 2PX -0.12821 -0.00002 0.15644 0.15787 0.00002 81 2PY -0.20713 -0.00004 0.28188 0.25992 0.00000 82 2PZ -0.00001 0.06900 0.00000 0.00000 0.01451 83 3S -0.08221 -0.00002 0.12337 0.12142 0.00001 84 3PX -0.10136 -0.00002 0.13592 0.10863 0.00001 85 3PY -0.15435 -0.00003 0.21548 0.21269 -0.00001 86 3PZ -0.00001 0.04783 0.00000 0.00000 -0.05779 87 20 N 1S 0.01774 0.00000 -0.00942 0.03829 -0.00001 88 2S -0.03195 -0.00001 0.01778 -0.07363 0.00001 89 2PX -0.11528 -0.00001 0.04364 -0.21674 0.00000 90 2PY 0.21459 0.00001 -0.09274 0.37271 -0.00001 91 2PZ 0.00003 0.06902 0.00000 0.00001 0.02461 92 3S -0.08219 0.00001 0.04346 -0.16757 0.00006 93 3PX -0.08298 -0.00001 0.05316 -0.16771 -0.00009 94 3PY 0.16494 0.00002 -0.06084 0.29547 -0.00004 95 3PZ 0.00006 0.04783 0.00000 -0.00001 -0.03636 96 21 N 1S -0.02079 -0.03853 0.00000 0.00000 0.00000 97 2S 0.04162 0.08022 0.00001 0.00000 0.00000 98 2PX 0.00000 0.00001 0.04044 -0.01037 0.03751 99 2PY 0.00001 0.00001 0.01036 0.04043 -0.00873 100 2PZ 0.17717 0.40032 0.00002 0.00002 0.00000 101 3S 0.11624 0.13754 0.00001 0.00001 -0.00001 102 3PX -0.00001 0.00000 0.01463 -0.00253 -0.08990 103 3PY 0.00000 0.00000 0.00255 0.01463 0.00293 104 3PZ 0.14513 0.29992 0.00001 0.00001 0.00000 36 37 38 39 40 O O O V V Eigenvalues -- -0.47784 -0.41901 -0.41901 -0.40279 -0.36542 1 1 Ni 1S 0.00000 0.00000 0.00000 -0.00067 -0.00511 2 2S 0.00000 0.00000 0.00000 -0.00188 0.00848 3 2PX 0.00000 -0.03330 -0.00853 0.00000 0.00000 4 2PY 0.00000 -0.00853 0.03330 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.00001 0.00829 0.09500 7 3PX 0.00000 0.06376 0.01739 0.00000 0.00000 8 3PY 0.00001 0.01739 -0.06376 0.00000 0.00001 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 10 4S -0.00002 -0.00004 -0.00009 0.06137 0.45376 11 4PX 0.00002 -0.29503 -0.06875 0.00001 0.00000 12 4PY 0.00002 -0.06881 0.29498 0.00000 0.00008 13 4PZ 0.00000 -0.00002 0.00003 0.00001 0.00002 14 5S -0.00007 0.00000 0.00018 -0.13710 1.06834 15 5PX -0.00004 -0.11787 -0.03980 -0.00001 0.00001 16 5PY -0.00017 -0.03987 0.11784 0.00001 -0.00004 17 5PZ 0.00001 0.00002 -0.00003 -0.00002 0.00024 18 6XX 0.00000 0.55834 0.14517 -0.32392 -0.04576 19 6YY 0.00001 -0.55834 -0.14518 -0.32392 -0.04573 20 6ZZ -0.00001 0.00000 0.00001 0.64818 0.05561 21 6XY -0.00004 -0.16762 0.64472 0.00000 -0.00008 22 6XZ 0.05899 -0.00006 -0.00004 0.00000 0.00000 23 6YZ 0.70858 -0.00001 0.00006 0.00000 -0.00001 24 7XX 0.00000 0.33973 0.08821 -0.17239 -0.01599 25 7YY 0.00000 -0.33973 -0.08827 -0.17238 -0.01597 26 7ZZ 0.00000 0.00000 -0.00002 0.37816 0.03804 27 7XY -0.00002 -0.10188 0.39229 0.00000 -0.00005 28 7XZ 0.03692 -0.00004 -0.00003 0.00000 0.00000 29 7YZ 0.43548 0.00000 0.00004 0.00000 0.00000 30 2 H 1S -0.05702 0.01645 -0.01036 0.00538 0.04923 31 2S -0.08974 0.01344 -0.00911 0.05492 0.19071 32 3 H 1S 0.00516 -0.01721 -0.00906 0.00538 0.04922 33 2S 0.00840 -0.01462 -0.00706 0.05494 0.19065 34 4 H 1S 0.05186 0.00076 0.01943 0.00538 0.04921 35 2S 0.08137 0.00116 0.01619 0.05493 0.19065 36 5 H 1S 0.05701 0.01644 -0.01036 0.00538 0.04919 37 2S 0.08979 0.01335 -0.00903 0.05494 0.19065 38 6 H 1S -0.05185 0.00076 0.01943 0.00538 0.04920 39 2S -0.08137 0.00118 0.01610 0.05493 0.19074 40 7 H 1S -0.00516 -0.01720 -0.00905 0.00538 0.04921 41 2S -0.00840 -0.01454 -0.00708 0.05494 0.19074 42 8 H 1S -0.00002 -0.01952 0.07673 -0.01181 0.03821 43 2S -0.00016 -0.01497 0.15281 -0.04203 0.12242 44 9 H 1S 0.00451 0.01248 -0.03925 -0.01169 0.03982 45 2S -0.01597 0.08202 -0.06269 -0.04372 0.13947 46 10 H 1S -0.00450 0.01254 -0.03952 -0.01169 0.03982 47 2S 0.01619 0.08205 -0.06322 -0.04372 0.13950 48 11 H 1S -0.00001 -0.05669 -0.05525 -0.01181 0.03821 49 2S -0.00006 -0.12483 -0.08935 -0.04203 0.12244 50 12 H 1S -0.04910 0.02788 0.03054 -0.01169 0.03983 51 2S -0.08323 0.01354 0.10253 -0.04372 0.13950 52 13 H 1S 0.04911 0.02785 0.03052 -0.01169 0.03982 53 2S 0.08318 0.01347 0.10253 -0.04373 0.13950 54 14 H 1S -0.04456 -0.04050 0.00891 -0.01169 0.03982 55 2S -0.09916 -0.09578 -0.03943 -0.04372 0.13945 56 15 H 1S -0.00010 0.07620 -0.02146 -0.01181 0.03821 57 2S -0.00002 0.13980 -0.06344 -0.04203 0.12242 58 16 H 1S 0.04465 -0.04024 0.00883 -0.01169 0.03983 59 2S 0.09940 -0.09529 -0.03971 -0.04372 0.13951 60 17 N 1S 0.00000 0.00000 0.00001 0.03411 0.06371 61 2S -0.00001 0.00000 -0.00001 -0.08963 -0.14070 62 2PX -0.00873 0.02522 0.01054 0.00000 -0.00001 63 2PY -0.03752 0.01052 -0.02520 0.00000 0.00000 64 2PZ 0.00000 0.00001 0.00000 0.20289 -0.03978 65 3S -0.00002 0.00001 -0.00008 -0.11950 -0.56402 66 3PX 0.00292 0.03752 0.00851 0.00000 0.00000 67 3PY 0.08988 0.00849 -0.03751 0.00000 -0.00003 68 3PZ 0.00000 0.00000 0.00003 0.15462 -0.07633 69 18 N 1S 0.00000 0.01590 0.00306 -0.03201 0.05240 70 2S 0.00001 -0.05346 -0.01124 0.06962 -0.11618 71 2PX -0.00001 0.14664 0.03923 -0.13622 -0.03564 72 2PY -0.00001 0.00605 -0.05509 0.00061 -0.00605 73 2PZ -0.00583 0.00003 0.00002 0.00000 -0.00001 74 3S -0.00002 0.04120 0.01861 0.18432 -0.45299 75 3PX -0.00001 0.05320 0.01890 -0.12917 -0.06668 76 3PY -0.00013 -0.03850 0.06603 0.00108 -0.00864 77 3PZ -0.01237 0.00009 0.00002 0.00000 -0.00002 78 19 N 1S 0.00000 -0.01059 0.01226 -0.03201 0.05240 79 2S 0.00000 0.03645 -0.04070 0.06962 -0.11617 80 2PX 0.00000 0.09235 -0.02531 0.06864 0.01260 81 2PY 0.00002 0.07056 -0.10939 0.11767 0.03390 82 2PZ 0.03679 0.00000 0.00000 0.00000 -0.00002 83 3S 0.00003 -0.03685 0.02622 0.18433 -0.45299 84 3PX 0.00000 -0.01138 -0.07580 0.06553 0.02588 85 3PY 0.00001 0.05613 0.00142 0.11132 0.06211 86 3PZ -0.07534 0.00001 -0.00002 0.00000 -0.00003 87 20 N 1S 0.00000 -0.00531 -0.01529 -0.03201 0.05240 88 2S 0.00001 0.01701 0.05191 0.06962 -0.11618 89 2PX -0.00001 0.06362 0.05397 0.06759 0.02304 90 2PY 0.00000 -0.00871 -0.13812 -0.11828 -0.02782 91 2PZ -0.03097 -0.00001 -0.00004 0.00000 0.00000 92 3S -0.00008 -0.00437 -0.04505 0.18432 -0.45301 93 3PX -0.00006 -0.06104 0.02746 0.06365 0.04080 94 3PY -0.00006 -0.04709 -0.04823 -0.11241 -0.05338 95 3PZ 0.08772 -0.00001 -0.00011 0.00000 0.00002 96 21 N 1S 0.00000 0.00000 0.00001 0.03411 0.06369 97 2S -0.00001 0.00000 -0.00001 -0.08964 -0.14069 98 2PX 0.00874 0.02526 0.01052 0.00000 0.00000 99 2PY 0.03751 0.01056 -0.02526 0.00000 0.00001 100 2PZ 0.00000 0.00000 -0.00001 -0.20289 0.03977 101 3S -0.00001 -0.00001 -0.00006 -0.11951 -0.56388 102 3PX -0.00292 0.03757 0.00848 0.00000 0.00003 103 3PY -0.08988 0.00855 -0.03759 0.00000 0.00003 104 3PZ 0.00000 -0.00001 -0.00002 -0.15461 0.07635 41 42 43 44 45 V V V V V Eigenvalues -- -0.32259 -0.30640 -0.30639 -0.25951 -0.25951 1 1 Ni 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 3 2PX 0.00000 0.00190 0.00221 0.00000 -0.00003 4 2PY 0.00000 0.00222 -0.00190 0.00001 -0.00002 5 2PZ 0.00309 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00002 0.00001 -0.00004 0.00004 7 3PX 0.00000 -0.01735 -0.02288 0.00001 0.00012 8 3PY 0.00000 -0.02288 0.01735 -0.00004 0.00007 9 3PZ -0.02933 0.00000 0.00000 0.00000 0.00000 10 4S -0.00002 -0.00018 0.00013 -0.00005 -0.00003 11 4PX -0.00001 -0.06829 -0.09586 0.00008 0.00007 12 4PY -0.00001 -0.09580 0.06846 -0.00006 0.00000 13 4PZ -0.11662 0.00004 0.00000 0.00000 0.00003 14 5S 0.00008 -0.00006 -0.00002 -0.00054 0.00060 15 5PX 0.00010 0.50635 0.76610 -0.00027 -0.00032 16 5PY 0.00017 0.76607 -0.50650 0.00026 0.00052 17 5PZ 0.94786 -0.00003 -0.00002 -0.00005 0.00001 18 6XX 0.00001 0.03363 0.04641 0.00001 -0.00038 19 6YY -0.00002 -0.03362 -0.04641 0.00004 0.00029 20 6ZZ 0.00001 0.00000 0.00000 -0.00004 0.00008 21 6XY -0.00002 -0.05361 0.03876 -0.00013 0.00026 22 6XZ 0.00000 0.00002 0.00000 0.01949 0.09978 23 6YZ -0.00001 0.00001 -0.00002 -0.09978 0.01949 24 7XX 0.00000 0.01780 0.02446 0.00001 -0.00023 25 7YY -0.00002 -0.01784 -0.02443 0.00003 0.00015 26 7ZZ 0.00000 -0.00002 0.00001 -0.00001 0.00003 27 7XY -0.00001 -0.02824 0.02054 -0.00007 0.00015 28 7XZ 0.00000 0.00001 0.00000 0.01339 0.05791 29 7YZ -0.00001 0.00000 -0.00002 -0.05791 0.01338 30 2 H 1S 0.07011 -0.00580 0.00985 -0.00572 0.08378 31 2S 0.21120 0.09471 0.06074 -0.10996 0.70518 32 3 H 1S 0.07010 0.01141 0.00006 -0.06946 -0.04705 33 2S 0.21117 0.00509 -0.11249 -0.55448 -0.44927 34 4 H 1S 0.07010 -0.00566 -0.00991 0.07525 -0.03692 35 2S 0.21118 -0.10007 0.05181 0.66524 -0.25748 36 5 H 1S -0.07012 -0.00581 0.00985 0.00557 -0.08311 37 2S -0.21132 0.09456 0.06070 0.10949 -0.70247 38 6 H 1S -0.07013 -0.00561 -0.00998 -0.07492 0.03674 39 2S -0.21143 -0.09970 0.05143 -0.66354 0.25630 40 7 H 1S -0.07013 0.01147 0.00013 0.06944 0.04617 41 2S -0.21138 0.00549 -0.11210 0.55489 0.44460 42 8 H 1S 0.00000 0.04863 0.05369 0.00018 -0.00019 43 2S 0.00007 0.10771 0.17881 0.00151 -0.00184 44 9 H 1S 0.00710 0.03630 0.05967 0.02659 -0.07671 45 2S -0.03959 0.17367 0.20368 0.17062 -0.55120 46 10 H 1S -0.00706 0.03631 0.05970 -0.02684 0.07653 47 2S 0.03954 0.17382 0.20354 -0.17243 0.55003 48 11 H 1S -0.00001 -0.07080 0.01526 -0.00005 0.00016 49 2S -0.00005 -0.20871 0.00374 -0.00057 0.00082 50 12 H 1S 0.00705 -0.06984 0.00158 -0.07977 0.01543 51 2S -0.03967 -0.26315 0.04849 -0.56291 0.12879 52 13 H 1S -0.00709 -0.06985 0.00162 0.07965 -0.01490 53 2S 0.03951 -0.26328 0.04876 0.56238 -0.12469 54 14 H 1S -0.00705 0.03355 -0.06129 -0.05294 -0.06167 55 2S 0.03950 0.08934 -0.25229 -0.39059 -0.42575 56 15 H 1S 0.00000 0.02218 -0.06896 0.00001 0.00047 57 2S 0.00009 0.10104 -0.18260 0.00004 0.00358 58 16 H 1S 0.00709 0.03353 -0.06127 0.05304 0.06123 59 2S -0.03961 0.08961 -0.25217 0.39152 0.42200 60 17 N 1S 0.07245 -0.00002 0.00000 0.00003 -0.00006 61 2S -0.16183 0.00004 -0.00001 -0.00006 0.00013 62 2PX -0.00002 -0.05889 -0.13233 -0.19513 -0.17419 63 2PY -0.00001 -0.13233 0.05889 0.17385 -0.19546 64 2PZ -0.13598 0.00005 -0.00001 -0.00009 0.00018 65 3S -0.70700 0.00015 0.00000 -0.00034 0.00074 66 3PX -0.00002 -0.04615 -0.15754 -0.36353 -0.29382 67 3PY -0.00003 -0.15752 0.04616 0.29301 -0.36429 68 3PZ -0.15409 0.00008 -0.00004 -0.00015 0.00030 69 18 N 1S 0.00001 0.04624 0.06402 -0.00004 -0.00018 70 2S -0.00001 -0.10147 -0.14091 0.00009 0.00043 71 2PX -0.00001 -0.06847 -0.10271 0.00005 0.00013 72 2PY -0.00003 -0.10245 0.05526 0.00062 -0.00078 73 2PZ -0.12606 0.00000 0.00001 0.06103 -0.20511 74 3S -0.00008 -0.44958 -0.62041 0.00033 0.00174 75 3PX -0.00001 -0.09279 -0.12763 0.00004 0.00037 76 3PY -0.00003 -0.10572 0.04163 0.00135 -0.00146 77 3PZ -0.14607 -0.00001 0.00007 0.14809 -0.43145 78 19 N 1S -0.00002 -0.07857 0.00801 -0.00008 0.00027 79 2S 0.00005 0.17277 -0.01739 0.00017 -0.00057 80 2PX 0.00000 -0.05868 -0.09679 -0.00007 -0.00005 81 2PY -0.00002 -0.10837 0.06511 -0.00005 0.00036 82 2PZ -0.12606 0.00004 -0.00005 -0.20815 0.04971 83 3S 0.00018 0.76211 -0.07893 0.00079 -0.00294 84 3PX 0.00000 -0.06389 -0.08904 -0.00005 -0.00012 85 3PY -0.00004 -0.14432 0.07059 -0.00012 0.00082 86 3PZ -0.14609 0.00005 -0.00012 -0.44771 0.08743 87 20 N 1S 0.00000 0.03234 -0.07205 0.00006 0.00002 88 2S 0.00000 -0.07131 0.15832 -0.00016 -0.00005 89 2PX -0.00002 -0.05847 -0.10825 -0.00012 -0.00131 90 2PY -0.00002 -0.09690 0.06530 -0.00013 -0.00080 91 2PZ -0.12605 0.00004 0.00002 0.14712 0.15540 92 3S -0.00005 -0.31263 0.69946 -0.00055 -0.00023 93 3PX -0.00002 -0.04497 -0.13337 -0.00028 -0.00276 94 3PY -0.00002 -0.09995 0.08950 -0.00033 -0.00155 95 3PZ -0.14607 0.00010 0.00000 0.29958 0.34399 96 21 N 1S -0.07248 0.00002 0.00000 0.00003 -0.00006 97 2S 0.16190 -0.00005 -0.00001 -0.00007 0.00013 98 2PX 0.00000 -0.05883 -0.13224 0.19524 0.17326 99 2PY -0.00003 -0.13223 0.05885 -0.17360 0.19492 100 2PZ -0.13605 0.00004 0.00000 0.00010 -0.00018 101 3S 0.70732 -0.00024 0.00001 -0.00042 0.00078 102 3PX -0.00002 -0.04602 -0.15728 0.36351 0.29141 103 3PY -0.00007 -0.15732 0.04603 -0.29221 0.36272 104 3PZ -0.15418 0.00004 0.00003 0.00015 -0.00028 46 47 48 49 50 V V V V V Eigenvalues -- -0.24765 -0.24765 -0.24481 -0.20028 -0.19829 1 1 Ni 1S 0.00000 0.00000 -0.00342 0.00000 0.00000 2 2S 0.00000 0.00001 -0.00364 0.00000 0.00000 3 2PX 0.00496 0.00780 0.00000 0.00001 0.00370 4 2PY -0.00780 0.00496 0.00001 0.00003 0.00209 5 2PZ 0.00000 0.00001 -0.00003 -0.01811 0.00000 6 3S 0.00002 -0.00002 0.05042 -0.00001 0.00000 7 3PX -0.01057 -0.02232 -0.00001 -0.00002 -0.00322 8 3PY 0.02232 -0.01057 -0.00001 -0.00004 -0.00067 9 3PZ 0.00000 -0.00004 0.00009 0.03608 0.00000 10 4S 0.00002 0.00010 0.06519 0.00000 0.00001 11 4PX 0.03729 0.02286 -0.00004 0.00005 0.05853 12 4PY -0.02285 0.03735 0.00016 0.00046 0.03972 13 4PZ 0.00000 0.00000 -0.00004 -0.15572 0.00001 14 5S 0.00019 -0.00054 0.82057 -0.00019 -0.00001 15 5PX -0.39471 0.01742 0.00013 0.00076 0.05771 16 5PY -0.01744 -0.39478 -0.00024 0.00039 -0.11576 17 5PZ -0.00011 0.00048 -0.00122 -0.18923 0.00003 18 6XX -0.00784 0.05146 -0.03707 -0.00020 0.00277 19 6YY 0.00782 -0.05141 -0.03713 0.00020 -0.00277 20 6ZZ 0.00002 -0.00004 0.05941 0.00001 0.00000 21 6XY 0.05940 0.00904 -0.00005 -0.00013 -0.08798 22 6XZ -0.00002 0.00046 -0.00004 -0.00001 0.00038 23 6YZ -0.00003 0.00016 0.00007 0.00001 -0.00020 24 7XX -0.00632 0.02869 -0.03255 -0.00011 0.00166 25 7YY 0.00631 -0.02861 -0.03258 0.00011 -0.00166 26 7ZZ 0.00001 0.00000 0.02116 0.00001 0.00000 27 7XY 0.03309 0.00729 -0.00003 -0.00007 -0.04910 28 7XZ -0.00001 0.00026 -0.00002 0.00000 0.00019 29 7YZ -0.00002 0.00010 0.00004 0.00001 -0.00010 30 2 H 1S 0.02866 -0.12157 -0.05123 -0.02894 0.07091 31 2S 0.18636 -0.60030 -0.45896 -0.18193 0.37143 32 3 H 1S 0.09118 0.08566 -0.05095 -0.02830 0.02047 33 2S 0.42867 0.46157 -0.45715 -0.17647 0.27778 34 4 H 1S -0.11989 0.03606 -0.05079 -0.02882 -0.09136 35 2S -0.61537 0.13971 -0.45609 -0.17939 -0.64916 36 5 H 1S 0.02848 -0.12241 -0.05081 0.02836 0.07178 37 2S 0.18490 -0.60680 -0.45637 0.17613 0.37674 38 6 H 1S -0.12008 0.03650 -0.05096 0.02856 -0.09175 39 2S -0.61651 0.14292 -0.45786 0.17910 -0.65261 40 7 H 1S 0.09156 0.08596 -0.05087 0.02906 0.01998 41 2S 0.43118 0.46469 -0.45700 0.18188 0.27590 42 8 H 1S -0.01982 0.04243 0.11120 -0.00022 0.14420 43 2S -0.12711 0.44646 0.59844 -0.00212 0.86444 44 9 H 1S 0.06327 0.02632 -0.01223 -0.11840 -0.06286 45 2S 0.55925 0.15002 -0.11874 -0.72170 -0.47501 46 10 H 1S 0.06319 0.02690 -0.01201 0.11865 -0.06196 47 2S 0.55880 0.15375 -0.11762 0.72406 -0.46714 48 11 H 1S 0.04676 -0.00413 0.11112 -0.00091 -0.09864 49 2S 0.45082 -0.11355 0.59781 -0.00551 -0.66324 50 12 H 1S -0.00870 -0.06786 -0.01225 -0.11812 0.03856 51 2S -0.14895 -0.55856 -0.11892 -0.72008 0.32955 52 13 H 1S -0.00844 -0.06825 -0.01205 0.11895 0.03769 53 2S -0.14712 -0.56132 -0.11785 0.72608 0.32276 54 14 H 1S -0.05466 0.04117 -0.01173 0.11851 0.02409 55 2S -0.41077 0.40655 -0.11558 0.72243 0.14312 56 15 H 1S -0.02685 -0.03851 0.11112 0.00025 -0.04557 57 2S -0.32315 -0.33400 0.59782 0.00145 -0.20131 58 16 H 1S -0.05467 0.04176 -0.01242 -0.11858 0.02448 59 2S -0.41132 0.41004 -0.11993 -0.72372 0.14676 60 17 N 1S -0.00002 0.00005 -0.04607 -0.03626 0.00000 61 2S 0.00003 -0.00012 0.09965 0.08970 0.00000 62 2PX 0.12664 0.13956 0.00010 0.00089 0.11893 63 2PY -0.14019 0.12609 0.00052 0.00067 -0.17297 64 2PZ 0.00004 -0.00008 0.14775 0.01466 -0.00001 65 3S 0.00019 -0.00053 0.60467 0.40719 -0.00004 66 3PX 0.31185 0.31171 0.00018 0.00163 0.15407 67 3PY -0.31276 0.31082 0.00108 0.00080 -0.35524 68 3PZ 0.00007 -0.00020 0.25528 0.01474 0.00000 69 18 N 1S 0.03587 0.04341 0.03149 0.00004 0.00236 70 2S -0.06836 -0.09970 -0.06296 -0.00011 -0.00320 71 2PX -0.04871 -0.03899 -0.05721 -0.00002 0.00907 72 2PY -0.15365 0.12652 0.15405 -0.00130 0.28139 73 2PZ 0.00036 -0.00090 -0.00039 -0.22661 -0.00205 74 3S -0.45480 -0.45724 -0.37767 -0.00036 -0.01292 75 3PX -0.13466 -0.08101 -0.03267 0.00001 0.03018 76 3PY -0.30407 0.15806 0.33572 -0.00245 0.57803 77 3PZ 0.00080 -0.00175 -0.00098 -0.50328 -0.00388 78 19 N 1S 0.01970 -0.05279 0.03143 -0.00004 -0.00104 79 2S -0.05224 0.10907 -0.06283 0.00011 -0.00430 80 2PX 0.16629 0.02951 0.16187 -0.00148 -0.18799 81 2PY -0.08508 -0.08829 -0.02747 0.00094 0.10974 82 2PZ -0.00029 0.00048 -0.00002 -0.22670 0.00123 83 3S -0.16905 0.62277 -0.37702 0.00025 0.02095 84 3PX 0.25192 0.08085 0.30685 -0.00295 -0.36014 85 3PY -0.14213 -0.22805 -0.13954 0.00201 0.22694 86 3PZ -0.00066 0.00104 -0.00021 -0.50341 0.00236 87 20 N 1S -0.05554 0.00932 0.03149 0.00002 -0.00133 88 2S 0.12053 -0.00926 -0.06295 -0.00002 0.00753 89 2PX -0.00070 0.18149 -0.10460 0.00003 0.05922 90 2PY 0.06672 0.07866 -0.12642 0.00001 0.02492 91 2PZ -0.00011 0.00089 -0.00098 -0.22668 0.00084 92 3S 0.62349 -0.16474 -0.37775 -0.00026 -0.00799 93 3PX -0.08182 0.33486 -0.27401 0.00004 0.13911 94 3PY 0.11150 0.10548 -0.19590 0.00011 0.06450 95 3PZ -0.00028 0.00201 -0.00226 -0.50342 0.00155 96 21 N 1S -0.00001 0.00001 -0.04592 0.03623 0.00000 97 2S 0.00002 -0.00001 0.09927 -0.08964 0.00000 98 2PX 0.12742 0.14078 0.00000 0.00088 0.11863 99 2PY -0.14012 0.12801 -0.00028 0.00074 -0.17447 100 2PZ -0.00005 0.00011 -0.14770 0.01455 0.00001 101 3S 0.00016 -0.00019 0.60330 -0.40672 -0.00001 102 3PX 0.31341 0.31375 0.00003 0.00168 0.15291 103 3PY -0.31263 0.31442 -0.00053 0.00096 -0.35826 104 3PZ -0.00008 0.00019 -0.25526 0.01465 0.00001 51 52 53 54 55 V V V V V Eigenvalues -- -0.19828 -0.19055 -0.18707 -0.18707 -0.10502 1 1 Ni 1S 0.00000 0.00092 0.00000 0.00001 0.00000 2 2S 0.00000 0.00340 0.00001 0.00002 -0.00004 3 2PX -0.00209 0.00000 -0.00001 0.00000 0.02129 4 2PY 0.00369 0.00000 0.00000 0.00002 0.02588 5 2PZ 0.00007 0.00006 0.00000 0.00000 0.00001 6 3S 0.00000 -0.01038 -0.00003 -0.00008 -0.00001 7 3PX 0.00067 0.00000 0.00000 0.00003 -0.02972 8 3PY -0.00322 0.00000 -0.00002 -0.00002 -0.05644 9 3PZ -0.00014 -0.00011 0.00000 0.00000 0.00003 10 4S -0.00005 0.04575 0.00019 0.00023 -0.00082 11 4PX -0.03964 0.00000 -0.00015 0.00015 0.26587 12 4PY 0.05846 -0.00005 -0.00006 0.00037 0.19560 13 4PZ 0.00065 0.00057 -0.00001 -0.00001 0.00034 14 5S 0.00002 -0.22776 -0.00081 -0.00164 0.00016 15 5PX 0.11580 0.00000 -0.00014 -0.00150 0.73927 16 5PY 0.05774 -0.00005 0.00155 -0.00139 1.88795 17 5PZ 0.00071 0.00020 -0.00002 0.00001 -0.00252 18 6XX -0.07618 -0.01563 -0.00010 0.00009 0.07762 19 6YY 0.07618 -0.01565 0.00000 -0.00023 -0.07761 20 6ZZ 0.00000 0.03271 0.00010 0.00015 0.00002 21 6XY -0.00319 0.00001 0.00018 -0.00049 -0.13711 22 6XZ -0.00027 -0.00033 0.07754 0.00541 0.00007 23 6YZ 0.00028 -0.00050 -0.00540 0.07753 0.00015 24 7XX -0.04252 0.00227 -0.00001 0.00011 0.04210 25 7YY 0.04250 0.00227 0.00004 -0.00006 -0.04224 26 7ZZ 0.00000 0.01933 0.00006 0.00010 -0.00005 27 7XY -0.00191 0.00001 0.00010 -0.00027 -0.07239 28 7XZ -0.00013 -0.00016 0.03762 0.00288 0.00003 29 7YZ 0.00014 -0.00024 -0.00288 0.03762 0.00006 30 2 H 1S -0.06413 -0.05474 -0.06599 0.09739 -0.07912 31 2S -0.53295 -0.31859 -0.30681 0.63273 -0.58097 32 3 H 1S 0.09388 -0.05393 -0.05144 -0.10590 0.02566 33 2S 0.59112 -0.31260 -0.39504 -0.58187 0.31129 34 4 H 1S -0.02942 -0.05505 0.11691 0.00772 0.05367 35 2S -0.05612 -0.31906 0.69882 -0.05515 0.27244 36 5 H 1S -0.06494 -0.05458 0.06504 -0.09676 -0.07988 37 2S -0.53832 -0.31604 0.30056 -0.62766 -0.58524 38 6 H 1S -0.02963 -0.05427 -0.11672 -0.00869 0.05384 39 2S -0.05634 -0.31569 -0.69630 0.04897 0.27185 40 7 H 1S 0.09420 -0.05541 0.05118 0.10463 0.02578 41 2S 0.59229 -0.32227 0.39279 0.57417 0.31030 42 8 H 1S -0.03066 -0.04767 -0.00076 0.00045 0.10602 43 2S -0.26680 -0.32805 -0.00503 0.00296 0.22234 44 9 H 1S 0.00901 0.08246 -0.05019 0.08710 -0.09487 45 2S 0.11159 0.61207 -0.41499 0.71886 -0.51735 46 10 H 1S 0.00698 0.08241 0.05130 -0.08677 -0.09532 47 2S 0.09764 0.61261 0.42339 -0.71610 -0.51943 48 11 H 1S -0.10956 -0.04765 -0.00019 -0.00047 0.08817 49 2S -0.61534 -0.32798 -0.00081 -0.00365 0.91720 50 12 H 1S 0.05044 0.08221 0.10098 0.00089 0.07209 51 2S 0.35785 0.60976 0.83326 0.00708 0.82464 52 13 H 1S 0.04967 0.08263 -0.10029 -0.00008 0.07212 53 2S 0.35362 0.61479 -0.82832 -0.00163 0.82543 54 14 H 1S -0.05827 0.08149 0.05012 0.08810 0.02317 55 2S -0.46097 0.60515 0.41302 0.72709 -0.30590 56 15 H 1S 0.14021 -0.04767 -0.00014 -0.00077 -0.19425 57 2S 0.88203 -0.32808 -0.00138 -0.00468 -1.14003 58 16 H 1S -0.05779 0.08339 -0.04973 -0.08666 0.02277 59 2S -0.45940 0.61968 -0.41057 -0.71607 -0.30760 60 17 N 1S 0.00014 -0.03695 -0.00012 -0.00017 0.00007 61 2S -0.00035 0.06732 0.00022 0.00030 -0.00014 62 2PX 0.17342 0.00124 -0.13058 -0.15904 0.07066 63 2PY 0.11828 0.00009 0.15921 -0.13145 0.06055 64 2PZ -0.00004 0.13440 0.00044 0.00064 -0.00011 65 3S -0.00159 0.55973 0.00184 0.00266 -0.00101 66 3PX 0.35593 0.00250 -0.23415 -0.35365 0.07011 67 3PY 0.15259 -0.00017 0.35369 -0.23598 0.14150 68 3PZ -0.00002 0.14017 0.00042 0.00060 -0.00012 69 18 N 1S 0.00017 0.02988 0.00010 0.00014 -0.00049 70 2S -0.00683 -0.05881 -0.00022 -0.00021 -0.00825 71 2PX 0.00406 -0.11617 -0.00042 -0.00066 0.06985 72 2PY -0.08888 -0.20103 -0.00241 0.00093 -0.03090 73 2PZ 0.00262 0.00016 -0.15875 0.27523 0.00022 74 3S 0.01672 -0.43322 -0.00149 -0.00235 0.08965 75 3PX -0.00155 -0.16450 -0.00064 -0.00105 0.21611 76 3PY -0.15744 -0.39072 -0.00451 0.00172 0.18476 77 3PZ 0.00524 0.00049 -0.28865 0.50346 0.00022 78 19 N 1S -0.00213 0.02988 0.00011 0.00008 0.02845 79 2S 0.00619 -0.05881 -0.00017 -0.00019 -0.03876 80 2PX -0.16766 -0.11600 -0.00037 -0.00097 0.15238 81 2PY 0.10821 0.20112 0.00073 0.00102 0.15896 82 2PZ 0.00058 -0.00114 0.31768 -0.00010 -0.00007 83 3S 0.00277 -0.43322 -0.00171 -0.00104 -0.60107 84 3PX -0.35275 -0.25609 -0.00091 -0.00193 0.26992 85 3PY 0.23292 0.33777 0.00134 0.00179 0.38991 86 3PZ 0.00134 -0.00184 0.58023 -0.00170 -0.00006 87 20 N 1S 0.00197 0.02988 0.00007 0.00022 -0.02794 88 2S 0.00062 -0.05882 -0.00016 -0.00045 0.04699 89 2PX -0.25242 0.23221 0.00085 0.00280 -0.05332 90 2PY -0.13904 -0.00009 0.00021 0.00078 0.13574 91 2PZ -0.00047 0.00302 -0.15898 -0.27503 0.00022 92 3S -0.01965 -0.43324 -0.00085 -0.00301 0.51124 93 3PX -0.51512 0.42068 0.00149 0.00513 0.06521 94 3PY -0.26637 0.05289 0.00059 0.00183 0.33442 95 3PZ -0.00057 0.00583 -0.29170 -0.50158 0.00018 96 21 N 1S -0.00015 -0.03716 -0.00012 -0.00018 -0.00005 97 2S 0.00037 0.06784 0.00020 0.00033 0.00014 98 2PX 0.17400 -0.00128 0.13029 0.15782 0.07094 99 2PY 0.11926 -0.00012 -0.15766 0.12942 0.06122 100 2PZ -0.00009 -0.13444 -0.00043 -0.00066 -0.00021 101 3S 0.00173 0.56221 0.00177 0.00278 0.00080 102 3PX 0.35755 -0.00257 0.23408 0.35093 0.07072 103 3PY 0.15434 0.00015 -0.35090 0.23225 0.14286 104 3PZ -0.00009 -0.14030 -0.00042 -0.00064 -0.00044 56 57 58 59 60 V V V V V Eigenvalues -- -0.10501 -0.06255 -0.04454 0.01176 0.05162 1 1 Ni 1S 0.00000 0.00010 -0.02120 -0.00162 0.00001 2 2S 0.00004 0.00042 -0.11304 0.16230 -0.00002 3 2PX 0.02588 0.00002 -0.00001 0.00001 0.08669 4 2PY -0.02126 0.00001 0.00002 0.00003 0.05847 5 2PZ 0.00000 -0.00018 0.00003 0.00001 0.00002 6 3S 0.00001 -0.00114 0.20372 0.23478 -0.00011 7 3PX -0.05645 -0.00004 -0.00001 0.00000 -0.04632 8 3PY 0.02971 -0.00006 0.00002 -0.00002 -0.02422 9 3PZ 0.00001 -0.04412 -0.00025 -0.00005 -0.00002 10 4S 0.00082 0.00436 -1.41625 3.36493 -0.00065 11 4PX 0.19549 0.00021 -0.00023 0.00012 1.55645 12 4PY -0.26523 -0.00005 0.00062 0.00055 1.09383 13 4PZ 0.00004 -0.27696 -0.00101 -0.00012 0.00042 14 5S -0.00013 -0.01533 2.26891 5.06358 -0.00138 15 5PX 1.88808 0.00105 0.00054 -0.00017 -1.46330 16 5PY -0.73990 0.00194 -0.00141 -0.00033 -1.11880 17 5PZ -0.00046 3.47748 0.01876 0.00491 -0.00040 18 6XX 0.11874 0.00017 -0.00981 -0.06700 0.12295 19 6YY -0.11875 0.00004 -0.00979 -0.06701 -0.12292 20 6ZZ -0.00002 -0.00019 0.04884 -0.07445 0.00001 21 6XY 0.08956 -0.00008 -0.00001 -0.00006 -0.09223 22 6XZ 0.00005 0.00000 0.00001 0.00002 -0.00006 23 6YZ 0.00000 0.00000 0.00001 0.00003 -0.00007 24 7XX 0.06275 0.00053 -0.09731 0.00620 0.03980 25 7YY -0.06262 0.00047 -0.09730 0.00620 -0.03985 26 7ZZ 0.00004 0.00024 -0.04636 -0.00811 -0.00002 27 7XY 0.04866 -0.00003 -0.00001 -0.00002 -0.03372 28 7XZ 0.00002 0.00000 0.00001 0.00001 -0.00001 29 7YZ 0.00000 0.00000 0.00001 0.00001 -0.00002 30 2 H 1S -0.01612 -0.09858 -0.03057 -0.00121 -0.01772 31 2S 0.02290 -1.17001 -0.38417 -0.61355 0.32597 32 3 H 1S 0.07681 -0.09834 -0.03067 -0.00131 0.03437 33 2S 0.49328 -1.16916 -0.38459 -0.61385 -0.31224 34 4 H 1S -0.06063 -0.09833 -0.03072 -0.00130 -0.01662 35 2S -0.51556 -1.16931 -0.38502 -0.61384 -0.01297 36 5 H 1S -0.01625 0.09842 -0.02966 -0.00107 -0.01739 37 2S 0.02211 1.17335 -0.37231 -0.61087 0.32639 38 6 H 1S -0.06085 0.09866 -0.02959 -0.00094 -0.01677 39 2S -0.51678 1.17404 -0.37267 -0.61079 -0.01333 40 7 H 1S 0.07707 0.09866 -0.02952 -0.00093 0.03416 41 2S 0.49430 1.17421 -0.37225 -0.61080 -0.31279 42 8 H 1S -0.16300 0.00044 -0.07710 -0.04393 0.02939 43 2S -1.18776 0.00327 -0.68266 -0.85041 0.03945 44 9 H 1S -0.02842 0.05282 -0.04708 -0.02140 0.00767 45 2S -0.65319 0.44361 -0.35697 -0.62057 0.41655 46 10 H 1S -0.02833 -0.05232 -0.04774 -0.02156 0.00742 47 2S -0.65354 -0.43938 -0.36296 -0.62261 0.41757 48 11 H 1S 0.17340 0.00059 -0.07704 -0.04399 0.01702 49 2S 0.78676 0.00557 -0.68207 -0.85042 -0.55281 50 12 H 1S -0.06822 0.05288 -0.04709 -0.02133 -0.03770 51 2S -0.12254 0.44474 -0.35805 -0.62119 -0.29336 52 13 H 1S -0.06811 -0.05224 -0.04780 -0.02160 -0.03765 53 2S -0.12215 -0.43824 -0.36265 -0.62231 -0.29329 54 14 H 1S 0.09676 -0.05221 -0.04772 -0.02157 0.03022 55 2S 0.77702 -0.43902 -0.36252 -0.62276 -0.12390 56 15 H 1S -0.01031 0.00022 -0.07701 -0.04399 -0.04632 57 2S 0.40148 0.00233 -0.68153 -0.85028 0.51410 58 16 H 1S 0.09634 0.05292 -0.04703 -0.02136 0.03008 59 2S 0.77456 0.44394 -0.35648 -0.62061 -0.12256 60 17 N 1S 0.00000 -0.05223 0.01972 -0.04091 0.00002 61 2S -0.00001 0.11777 -0.04471 0.13147 -0.00004 62 2PX 0.06064 0.00001 -0.00003 -0.00004 -0.14000 63 2PY -0.07079 -0.00006 -0.00011 -0.00005 -0.06240 64 2PZ -0.00007 0.13131 0.19014 -0.02674 0.00007 65 3S -0.00002 0.85317 -0.10787 0.47627 -0.00025 66 3PX 0.14171 0.00011 -0.00002 -0.00009 -0.09258 67 3PY -0.07040 0.00020 -0.00024 -0.00017 -0.08782 68 3PZ -0.00021 0.41081 0.49166 -0.05365 -0.00001 69 18 N 1S -0.03256 -0.00003 0.01355 -0.04766 0.04604 70 2S 0.04951 0.00010 -0.04170 0.13302 -0.14055 71 2PX 0.20666 -0.00116 0.25782 0.01693 0.17343 72 2PY -0.04286 0.00048 -0.08452 -0.06815 -0.12825 73 2PZ 0.00041 0.01032 0.00050 0.00040 0.00000 74 3S 0.64231 -0.00049 0.02838 0.61520 -0.56954 75 3PX 0.42107 -0.00252 0.53376 -0.01463 0.25642 76 3PY -0.15154 0.00074 -0.08894 -0.05082 -0.05869 77 3PZ 0.00047 0.07063 0.00077 0.00025 0.00003 78 19 N 1S 0.01583 0.00003 0.01354 -0.04768 -0.05455 79 2S -0.03186 -0.00002 -0.04170 0.13307 0.16787 80 2PX 0.01700 0.00127 -0.20196 -0.06738 -0.00012 81 2PY 0.03992 0.00110 -0.18105 0.01942 0.17468 82 2PZ -0.00003 0.01032 -0.00006 -0.00007 0.00005 83 3S -0.24312 -0.00171 0.02844 0.61547 0.68723 84 3PX 0.21626 0.00213 -0.34373 -0.03662 0.11553 85 3PY -0.09731 0.00241 -0.41787 0.03820 0.26329 86 3PZ -0.00002 0.07062 0.00036 0.00012 -0.00011 87 20 N 1S 0.01672 -0.00005 0.01359 -0.04766 0.00854 88 2S -0.01763 0.00013 -0.04178 0.13300 -0.02738 89 2PX 0.04018 0.00010 -0.05576 0.05044 -0.17568 90 2PY -0.16595 -0.00127 0.26542 0.04873 -0.12719 91 2PZ -0.00034 0.01031 0.00052 0.00046 -0.00009 92 3S -0.39901 -0.00025 0.02759 0.61514 -0.11808 93 3PX 0.27179 0.00091 -0.18997 0.05127 -0.09289 94 3PY -0.30229 -0.00248 0.50665 0.01279 -0.01989 95 3PZ -0.00045 0.07063 0.00079 0.00027 0.00004 96 21 N 1S -0.00002 0.05208 0.02020 -0.04082 0.00000 97 2S 0.00003 -0.11754 -0.04580 0.13124 0.00001 98 2PX 0.06109 0.00002 0.00001 0.00000 -0.14015 99 2PY -0.07089 -0.00004 -0.00005 -0.00001 -0.06253 100 2PZ 0.00001 0.13282 -0.18883 0.02685 0.00011 101 3S 0.00026 -0.85225 -0.11595 0.47475 0.00004 102 3PX 0.14263 0.00011 0.00014 0.00007 -0.09286 103 3PY -0.07061 0.00018 0.00000 0.00009 -0.08820 104 3PZ 0.00010 0.41551 -0.48705 0.05498 0.00006 61 62 63 64 65 V V V V V Eigenvalues -- 0.05166 0.13237 0.20778 0.20782 0.32788 1 1 Ni 1S 0.00001 0.00000 0.00000 0.00001 -0.00001 2 2S 0.00001 0.00003 0.00001 -0.00003 0.00008 3 2PX -0.05848 -0.00001 -0.00002 0.00000 -0.00571 4 2PY 0.08669 -0.00002 0.00001 0.00001 0.01292 5 2PZ 0.00001 0.10900 -0.00002 0.00003 -0.00001 6 3S -0.00021 0.00001 0.00008 -0.00026 0.00032 7 3PX 0.02425 0.00001 -0.00008 -0.00002 -0.09495 8 3PY -0.04634 0.00001 0.00004 0.00004 0.03683 9 3PZ -0.00001 -0.08695 0.00001 -0.00002 -0.00002 10 4S -0.00054 0.00046 0.00049 -0.00159 0.00255 11 4PX -1.09372 -0.00018 -0.00088 -0.00010 -0.71314 12 4PY 1.55651 -0.00034 0.00053 0.00052 0.50758 13 4PZ 0.00014 1.78701 -0.00035 0.00040 -0.00029 14 5S -0.00188 0.00028 0.00029 -0.00118 -0.00137 15 5PX 1.11833 0.00027 0.00057 -0.00016 0.28893 16 5PY -1.46279 0.00038 0.00041 -0.00061 0.08288 17 5PZ -0.00013 -0.91547 0.00011 -0.00016 -0.00012 18 6XX -0.07988 -0.00002 -0.00008 0.00001 -0.05403 19 6YY 0.07992 0.00000 0.00006 0.00004 0.05398 20 6ZZ 0.00000 -0.00001 -0.00001 0.00002 -0.00005 21 6XY -0.14199 0.00001 -0.00003 -0.00004 -0.01165 22 6XZ 0.00000 -0.00004 -0.20124 0.04664 0.00030 23 6YZ -0.00005 -0.00004 0.04664 0.20123 -0.00015 24 7XX -0.02925 -0.00001 -0.00002 -0.00012 -0.06964 25 7YY 0.02915 -0.00002 0.00010 -0.00010 0.06983 26 7ZZ -0.00005 -0.00001 0.00000 0.00000 -0.00009 27 7XY -0.04599 0.00000 -0.00003 -0.00004 -0.02472 28 7XZ 0.00000 -0.00001 -0.03855 0.00272 0.00000 29 7YZ -0.00001 -0.00001 0.00273 0.03855 0.00003 30 2 H 1S -0.02948 -0.03624 -0.04927 0.33801 -0.05789 31 2S 0.17291 0.06282 -0.02506 0.02378 -0.03251 32 3 H 1S -0.00050 -0.03618 0.31754 -0.12610 0.28674 33 2S 0.19605 0.06298 0.03316 0.00995 0.12440 34 4 H 1S 0.03004 -0.03620 -0.26834 -0.21166 -0.22836 35 2S -0.36815 0.06294 -0.00814 -0.03345 -0.09078 36 5 H 1S -0.02936 0.03636 0.04915 -0.33749 -0.05737 37 2S 0.17311 -0.06294 0.02481 -0.02332 -0.03326 38 6 H 1S 0.02994 0.03622 0.26739 0.21134 -0.22960 39 2S -0.36850 -0.06283 0.00775 0.03330 -0.09110 40 7 H 1S -0.00054 0.03614 -0.31664 0.12644 0.28746 41 2S 0.19609 -0.06283 -0.03261 -0.00973 0.12516 42 8 H 1S 0.03667 -0.00016 -0.00090 0.00019 0.06447 43 2S -0.61532 0.00036 -0.00022 0.00008 -0.06790 44 9 H 1S -0.03906 0.07565 0.33963 -0.06006 -0.08316 45 2S -0.09843 -0.17883 0.11557 -0.05168 0.07479 46 10 H 1S -0.03924 -0.07552 -0.33948 0.05998 -0.08186 47 2S -0.09725 0.17813 -0.11564 0.05205 0.07496 48 11 H 1S -0.04374 0.00001 -0.00016 0.00002 -0.11103 49 2S 0.27428 0.00003 0.00021 0.00003 0.08848 50 12 H 1S 0.01311 0.07541 -0.11760 0.32407 0.17058 51 2S -0.31166 -0.17849 -0.01278 0.12588 -0.01304 52 13 H 1S 0.01314 -0.07543 0.11801 -0.32416 0.17036 53 2S -0.31142 0.17862 0.01296 -0.12604 -0.01311 54 14 H 1S 0.02607 -0.07542 0.22162 0.26388 -0.08790 55 2S 0.41026 0.17826 0.10258 0.07428 -0.06135 56 15 H 1S 0.00716 -0.00023 0.00066 0.00087 0.04664 57 2S 0.34209 0.00019 -0.00015 0.00041 -0.01982 58 16 H 1S 0.02616 0.07565 -0.22193 -0.26421 -0.08636 59 2S 0.41000 -0.17878 -0.10274 -0.07411 -0.06106 60 17 N 1S 0.00000 0.04446 -0.00001 0.00003 0.00001 61 2S 0.00000 -0.21429 0.00003 -0.00004 -0.00022 62 2PX 0.06244 0.00001 -0.30710 0.00355 -0.30943 63 2PY -0.13996 0.00000 0.00399 0.30676 0.11633 64 2PZ -0.00005 0.38442 0.00009 -0.00032 0.00080 65 3S -0.00016 -0.37825 0.00017 -0.00037 0.00035 66 3PX 0.08792 0.00007 0.59231 -0.11537 0.71680 67 3PY -0.09258 0.00008 -0.11628 -0.59165 -0.30388 68 3PZ -0.00009 0.24211 -0.00026 0.00058 -0.00175 69 18 N 1S -0.03641 -0.00002 -0.00003 0.00001 -0.00646 70 2S 0.11275 0.00013 -0.00009 0.00000 0.00282 71 2PX -0.07458 0.00005 0.00037 -0.00005 0.46945 72 2PY -0.17504 -0.00001 0.00010 -0.00037 0.21738 73 2PZ -0.00003 -0.21521 -0.31958 0.01560 -0.00060 74 3S 0.46458 0.00010 0.00063 -0.00021 0.15378 75 3PX -0.18201 -0.00014 -0.00039 0.00009 -0.69778 76 3PY -0.07032 0.00008 -0.00002 0.00030 -0.28056 77 3PZ 0.00002 0.02361 0.71497 -0.10387 -0.00001 78 19 N 1S -0.02165 0.00001 0.00001 -0.00001 0.00538 79 2S 0.06534 -0.00004 -0.00007 0.00009 -0.02058 80 2PX 0.22859 -0.00005 -0.00001 0.00005 0.12290 81 2PY -0.00139 -0.00010 0.00003 -0.00006 0.06121 82 2PZ -0.00002 -0.21506 0.14627 -0.28463 -0.00024 83 3S 0.26050 -0.00003 0.00002 -0.00006 0.02417 84 3PX 0.14014 0.00003 0.00004 -0.00009 -0.14149 85 3PY 0.07080 0.00005 0.00015 -0.00001 0.04168 86 3PZ -0.00004 0.02325 -0.26750 0.67109 0.00041 87 20 N 1S 0.05808 -0.00002 0.00001 0.00002 0.00113 88 2S -0.17808 0.00013 0.00006 0.00009 0.01722 89 2PX -0.07333 0.00002 0.00058 0.00000 0.43013 90 2PY 0.17405 0.00011 0.00002 -0.00034 -0.16012 91 2PZ 0.00004 -0.21520 0.17339 0.26892 0.00044 92 3S -0.72556 0.00012 -0.00034 -0.00061 -0.17692 93 3PX -0.14297 0.00013 -0.00057 -0.00011 -0.69588 94 3PY 0.27887 -0.00013 0.00012 0.00033 0.36001 95 3PZ 0.00000 0.02352 -0.44743 -0.56724 0.00018 96 21 N 1S 0.00000 -0.04446 0.00000 0.00001 0.00002 97 2S 0.00001 0.21433 -0.00004 0.00007 -0.00016 98 2PX 0.06255 0.00012 0.30592 -0.00385 -0.31098 99 2PY -0.14011 0.00014 -0.00343 -0.30620 0.11650 100 2PZ 0.00012 0.38446 -0.00020 0.00051 -0.00075 101 3S -0.00008 0.37824 0.00001 -0.00021 0.00014 102 3PX 0.08791 -0.00017 -0.58979 0.11590 0.71969 103 3PY -0.09278 -0.00014 0.11500 0.59040 -0.30492 104 3PZ 0.00010 0.24228 0.00013 -0.00050 0.00151 66 67 68 69 70 V V V V V Eigenvalues -- 0.32791 0.33078 0.41495 0.42843 0.43436 1 1 Ni 1S 0.00004 -0.00967 0.00042 0.00125 0.00000 2 2S -0.00014 0.04307 -0.01172 0.01109 -0.00001 3 2PX 0.01292 0.00005 0.00000 0.00000 0.00001 4 2PY 0.00571 0.00000 0.00000 0.00000 -0.00001 5 2PZ 0.00005 -0.00004 -0.00004 0.00007 0.02993 6 3S -0.00084 0.23595 -0.02453 -0.01132 0.00004 7 3PX 0.03683 0.00028 -0.00001 0.00000 -0.00006 8 3PY 0.09496 0.00026 -0.00001 0.00001 -0.00007 9 3PZ 0.00004 0.00001 -0.00012 0.00019 0.13708 10 4S -0.00582 1.66486 -0.28090 0.03403 -0.00003 11 4PX 0.50755 0.00284 -0.00002 0.00002 -0.00011 12 4PY 0.71301 0.00160 -0.00004 0.00005 -0.00060 13 4PZ 0.00124 -0.00084 -0.00153 0.00265 1.47925 14 5S 0.00256 -0.78319 0.30665 -0.33393 0.00123 15 5PX 0.08289 -0.00017 0.00001 -0.00001 0.00024 16 5PY -0.28882 -0.00112 0.00000 0.00000 0.00006 17 5PZ 0.00106 -0.00112 0.00016 -0.00021 -0.25583 18 6XX 0.01014 -0.01770 -0.02089 -0.01508 0.00001 19 6YY -0.01002 -0.01793 -0.02088 -0.01507 0.00000 20 6ZZ 0.00010 -0.02786 0.05300 0.01711 0.00000 21 6XY -0.06235 -0.00020 0.00000 0.00001 -0.00004 22 6XZ 0.00002 0.00005 0.00001 0.00004 0.00000 23 6YZ -0.00013 0.00010 0.00001 0.00003 0.00000 24 7XX 0.02109 0.08468 0.08260 -0.05282 0.00002 25 7YY -0.02172 0.08432 0.08261 -0.05282 0.00013 26 7ZZ 0.00009 -0.03416 -0.15213 -0.07359 -0.00003 27 7XY -0.08052 -0.00023 0.00001 0.00000 0.00009 28 7XZ 0.00000 -0.00001 -0.00003 0.00009 0.00000 29 7YZ 0.00000 0.00001 0.00000 -0.00006 0.00000 30 2 H 1S 0.29743 0.10629 0.29710 0.28566 -0.35006 31 2S 0.12333 0.19261 -0.11404 -0.14772 -0.06220 32 3 H 1S -0.09941 0.10399 0.29657 0.28707 -0.35004 33 2S -0.03444 0.19172 -0.11297 -0.15057 -0.06257 34 4 H 1S -0.19940 0.10472 0.29714 0.28443 -0.34966 35 2S -0.09175 0.19155 -0.11372 -0.14629 -0.06318 36 5 H 1S 0.29784 0.10559 0.29670 0.28647 0.34966 37 2S 0.12439 0.19171 -0.11340 -0.14824 0.06300 38 6 H 1S -0.19936 0.10431 0.29672 0.28768 0.34998 39 2S -0.09149 0.19149 -0.11380 -0.14966 0.06214 40 7 H 1S -0.09914 0.10405 0.29724 0.28508 0.34967 41 2S -0.03388 0.19106 -0.11452 -0.14546 0.06258 42 8 H 1S 0.09094 0.01891 -0.29746 0.34466 0.00030 43 2S -0.06301 0.15106 -0.04124 0.25588 -0.00104 44 9 H 1S -0.14903 0.17139 -0.23595 -0.04599 -0.14289 45 2S -0.02820 0.11483 0.01254 -0.03837 0.16135 46 10 H 1S -0.14957 0.17161 -0.23572 -0.04689 0.14314 47 2S -0.02815 0.11563 0.01224 -0.03813 -0.16152 48 11 H 1S 0.01023 0.01891 -0.29750 0.34470 -0.00100 49 2S -0.02827 0.15093 -0.04127 0.25588 -0.00055 50 12 H 1S 0.00199 0.17173 -0.23568 -0.04630 -0.14357 51 2S 0.07816 0.11580 0.01258 -0.03886 0.16171 52 13 H 1S 0.00227 0.17154 -0.23605 -0.04656 0.14255 53 2S 0.07829 0.11569 0.01223 -0.03767 -0.16135 54 14 H 1S 0.14524 0.17274 -0.23594 -0.04645 0.14334 55 2S -0.05120 0.11573 0.01260 -0.03915 -0.16159 56 15 H 1S -0.10138 0.01829 -0.29747 0.34468 0.00009 57 2S 0.08975 0.15151 -0.04126 0.25592 -0.00085 58 16 H 1S 0.14570 0.17234 -0.23574 -0.04650 -0.14275 59 2S -0.05120 0.11500 0.01219 -0.03738 0.16139 60 17 N 1S -0.00004 0.00977 0.02886 0.03060 -0.01392 61 2S 0.00049 -0.12023 -0.08403 -0.18717 -0.10579 62 2PX 0.11643 0.00091 -0.00040 0.00153 0.00001 63 2PY 0.30984 0.00124 -0.00016 -0.00040 0.00035 64 2PZ -0.00169 0.48848 0.23018 -0.02534 -0.44081 65 3S -0.00087 0.15547 -0.10845 0.19497 0.05184 66 3PX -0.30440 -0.00238 0.00049 -0.00192 -0.00012 67 3PY -0.71760 -0.00261 0.00035 0.00024 -0.00050 68 3PZ 0.00402 -1.02278 -0.47967 -0.12598 1.25404 69 18 N 1S -0.00249 0.00963 -0.02286 0.00850 0.00002 70 2S 0.02222 -0.11456 0.08416 -0.01448 -0.00019 71 2PX -0.13906 0.26458 -0.25862 0.08492 0.00000 72 2PY -0.21312 0.15293 0.06074 -0.37491 0.00042 73 2PZ 0.00052 -0.00027 -0.00014 0.00049 -0.13677 74 3S -0.11688 0.22395 0.03730 -0.07958 0.00031 75 3PX 0.36331 -0.70691 0.62676 -0.22722 0.00011 76 3PY 0.32764 -0.25717 -0.13182 0.80834 -0.00078 77 3PZ -0.00082 0.00033 0.00034 -0.00099 0.02857 78 19 N 1S -0.00441 0.00961 -0.02286 0.00850 -0.00006 79 2S -0.00789 -0.11459 0.08417 -0.01450 0.00012 80 2PX 0.01729 0.00036 0.18197 -0.36716 0.00095 81 2PY -0.55772 -0.30915 0.19364 0.11390 0.00017 82 2PZ 0.00040 -0.00017 -0.00028 0.00067 -0.13686 83 3S 0.19002 0.22512 0.03730 -0.07955 0.00018 84 3PX 0.03976 0.13088 -0.42765 0.81373 -0.00210 85 3PY 0.87923 0.74650 -0.47696 -0.20737 -0.00064 86 3PZ -0.00083 0.00046 0.00077 -0.00122 0.02869 87 20 N 1S 0.00680 0.00965 -0.02286 0.00850 0.00002 88 2S -0.01311 -0.11472 0.08416 -0.01448 -0.00018 89 2PX 0.24027 -0.26615 0.07671 0.28227 -0.00025 90 2PY -0.25164 0.15260 -0.25437 0.26102 -0.00030 91 2PZ 0.00068 -0.00021 0.00026 -0.00062 -0.13682 92 3S -0.07557 0.22460 0.03731 -0.07958 0.00043 93 3PX -0.28203 0.57888 -0.19921 -0.58655 0.00079 94 3PY 0.32830 -0.48434 0.60875 -0.60100 0.00059 95 3PZ -0.00058 0.00019 -0.00012 0.00036 0.02863 96 21 N 1S -0.00003 0.00975 0.02888 0.03061 0.01390 97 2S 0.00035 -0.12024 -0.08407 -0.18695 0.10604 98 2PX 0.11644 0.00086 0.00039 -0.00150 0.00006 99 2PY 0.31052 0.00049 0.00017 0.00039 0.00030 100 2PZ 0.00163 -0.48858 -0.22952 0.02426 -0.44116 101 3S -0.00029 0.15529 -0.10899 0.19540 -0.05234 102 3PX -0.30445 -0.00197 -0.00050 0.00188 -0.00022 103 3PY -0.71879 -0.00131 -0.00035 -0.00026 -0.00045 104 3PZ -0.00291 1.02197 0.47781 0.12945 1.25428 71 72 73 74 75 V V V V V Eigenvalues -- 0.44676 0.44676 0.45637 0.45637 0.51104 1 1 Ni 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00003 -0.00002 0.00000 3 2PX -0.01482 -0.00124 0.00006 -0.00003 0.01191 4 2PY -0.00124 0.01482 0.00006 0.00003 0.01371 5 2PZ -0.00002 -0.00002 0.00000 0.00000 0.00013 6 3S 0.00000 -0.00001 0.00011 -0.00008 0.00003 7 3PX -0.03034 0.07012 0.00033 -0.00033 0.03369 8 3PY 0.07012 0.03034 -0.00007 0.00038 -0.02444 9 3PZ 0.00002 0.00008 0.00001 -0.00001 0.00015 10 4S 0.00001 -0.00004 0.00029 -0.00056 0.00012 11 4PX -0.50146 0.39810 0.00324 -0.00266 0.46664 12 4PY 0.39811 0.50146 0.00081 0.00289 0.14519 13 4PZ -0.00033 -0.00001 0.00013 0.00002 0.00379 14 5S 0.00001 -0.00002 0.00071 0.00003 0.00008 15 5PX -0.08061 -0.13644 -0.00016 -0.00046 -0.38256 16 5PY -0.13642 0.08059 0.00065 -0.00141 0.07030 17 5PZ -0.00017 -0.00039 -0.00003 0.00004 -0.00040 18 6XX 0.03073 -0.01730 -0.00012 0.00028 0.00974 19 6YY -0.03073 0.01729 0.00020 -0.00028 -0.00974 20 6ZZ 0.00000 0.00000 -0.00004 0.00003 -0.00001 21 6XY 0.01997 0.03549 0.00010 0.00009 0.03057 22 6XZ 0.00005 -0.00004 0.01260 -0.01133 -0.00036 23 6YZ 0.00002 0.00002 0.01133 0.01261 0.00013 24 7XX -0.03359 0.06854 0.00060 -0.00044 -0.00462 25 7YY 0.03358 -0.06854 -0.00001 0.00048 0.00467 26 7ZZ -0.00001 -0.00001 0.00014 -0.00005 0.00002 27 7XY -0.07915 -0.03878 0.00005 -0.00032 0.03347 28 7XZ -0.00008 -0.00001 0.02291 0.02600 -0.00007 29 7YZ -0.00023 0.00018 -0.02600 0.02291 0.00000 30 2 H 1S -0.15088 0.15497 0.04201 -0.44812 0.07369 31 2S 0.15706 -0.41789 0.10813 0.75581 -0.04964 32 3 H 1S 0.21231 0.05365 0.36469 0.26081 0.26877 33 2S -0.44513 0.07195 -0.70443 -0.28525 -0.63255 34 4 H 1S -0.06196 -0.21002 -0.40910 0.18760 -0.34270 35 2S 0.28841 0.34648 0.59829 -0.47066 0.68108 36 5 H 1S -0.15653 0.15980 -0.04129 0.44520 0.07628 37 2S 0.16582 -0.42364 -0.11135 -0.74980 -0.05578 38 6 H 1S -0.05691 -0.21357 0.40634 -0.18695 -0.34479 39 2S 0.27897 0.35397 -0.59592 0.47225 0.68763 40 7 H 1S 0.21401 0.05523 -0.36733 -0.25809 0.26854 41 2S -0.44511 0.06916 0.70926 0.27753 -0.63061 42 8 H 1S 0.09971 -0.43254 -0.00361 0.00205 0.32737 43 2S 0.18994 -0.08356 -0.00063 -0.00018 -0.81896 44 9 H 1S 0.36667 -0.30271 0.03411 0.30241 0.02214 45 2S -0.13193 0.14247 -0.06899 -0.51740 0.26140 46 10 H 1S 0.36992 -0.30282 -0.03786 -0.29532 0.02881 47 2S -0.13838 0.14342 0.07014 0.51529 0.24923 48 11 H 1S 0.32466 0.30261 -0.00068 0.00124 -0.02255 49 2S -0.02258 0.20628 -0.00046 -0.00115 -0.01743 50 12 H 1S 0.07951 0.46905 0.24224 -0.18194 -0.18139 51 2S -0.05854 -0.18594 -0.41244 0.31914 0.18843 52 13 H 1S 0.07665 0.47160 -0.23938 0.17920 -0.18718 53 2S -0.05391 -0.19114 0.41229 -0.31753 0.20340 54 14 H 1S -0.44583 -0.16848 0.27714 0.11606 0.15709 55 2S 0.19114 0.04650 -0.48210 -0.19792 -0.44735 56 15 H 1S -0.42443 0.12984 0.00026 -0.00447 -0.30428 57 2S -0.16738 -0.12270 -0.00018 0.00187 0.83557 58 16 H 1S -0.44683 -0.16670 -0.27647 -0.12051 0.15978 59 2S 0.19159 0.04470 0.48166 0.19792 -0.45422 60 17 N 1S -0.00002 -0.00004 -0.00008 0.00001 0.00003 61 2S -0.00004 -0.00013 0.00064 0.00001 -0.00012 62 2PX 0.25933 -0.09977 0.44465 0.11676 0.30267 63 2PY -0.10199 -0.25678 -0.11499 0.44616 -0.17682 64 2PZ -0.00013 -0.00034 0.00050 -0.00001 -0.00011 65 3S 0.00024 0.00047 -0.00098 -0.00013 -0.00064 66 3PX -0.30081 0.20760 -0.61087 -0.05586 -0.50715 67 3PY 0.20997 0.29704 0.05275 -0.61275 0.21926 68 3PZ 0.00017 0.00072 -0.00039 -0.00001 0.00132 69 18 N 1S 0.01777 -0.03002 -0.00020 0.00025 0.01921 70 2S -0.01830 0.05796 0.00044 -0.00061 -0.18429 71 2PX 0.11329 -0.31161 -0.00167 0.00128 -0.12623 72 2PY -0.13165 0.18817 0.00153 0.00069 0.43893 73 2PZ -0.00277 0.00041 0.03978 0.43722 -0.00406 74 3S 0.01993 0.06363 0.00027 -0.00005 0.16582 75 3PX -0.49763 0.74378 0.00497 -0.00438 0.23326 76 3PY 0.07488 -0.46283 -0.00359 -0.00174 -0.78087 77 3PZ 0.00394 -0.00046 -0.02517 -0.54640 0.00540 78 19 N 1S 0.01711 0.03040 0.00002 -0.00005 -0.02605 79 2S -0.04104 -0.04483 0.00006 0.00037 0.26201 80 2PX -0.19071 -0.30716 0.00087 0.00021 0.04395 81 2PY -0.13609 -0.11582 -0.00043 -0.00062 -0.00377 82 2PZ 0.00201 -0.00246 0.35874 -0.25301 0.00464 83 3S -0.06507 -0.01452 0.00051 -0.00026 -0.22440 84 3PX 0.51229 0.65797 -0.00203 0.00084 -0.01824 85 3PY 0.16070 0.54710 0.00234 -0.00002 0.05460 86 3PZ -0.00219 0.00334 -0.46062 0.29489 -0.00787 87 20 N 1S -0.03488 -0.00038 0.00003 -0.00024 0.00683 88 2S 0.05934 -0.01313 -0.00004 0.00057 -0.07767 89 2PX -0.03489 -0.04613 0.00018 0.00173 0.34195 90 2PY -0.39717 0.03998 0.00085 -0.00146 0.36480 91 2PZ -0.00029 0.00049 -0.39850 -0.18413 0.00299 92 3S 0.04515 -0.04907 0.00006 0.00004 0.05856 93 3PX -0.06689 -0.17374 -0.00038 -0.00301 -0.61575 94 3PY 0.99246 -0.03205 -0.00153 0.00511 -0.58079 95 3PZ 0.00005 -0.00025 0.48569 0.25134 -0.00510 96 21 N 1S 0.00002 0.00004 -0.00008 0.00000 -0.00004 97 2S 0.00005 0.00014 0.00065 -0.00001 0.00018 98 2PX 0.25855 -0.09777 -0.44694 -0.11164 0.30226 99 2PY -0.09559 -0.26112 0.11339 -0.44543 -0.17991 100 2PZ -0.00015 -0.00037 -0.00053 0.00005 -0.00020 101 3S -0.00027 -0.00052 -0.00096 -0.00006 0.00058 102 3PX -0.29828 0.20418 0.61422 0.04834 -0.50644 103 3PY 0.20186 0.30209 -0.05139 0.61238 0.22446 104 3PZ 0.00022 0.00078 0.00054 -0.00007 0.00142 76 77 78 79 80 V V V V V Eigenvalues -- 0.51104 0.51833 0.52382 0.52383 0.53226 1 1 Ni 1S 0.00000 0.00257 -0.00001 -0.00002 0.00000 2 2S 0.00000 -0.00184 0.00000 -0.00001 0.00001 3 2PX -0.01371 0.00001 0.00001 -0.00001 -0.00008 4 2PY 0.01190 0.00000 0.00006 -0.00012 0.00000 5 2PZ 0.00004 0.00029 0.00001 0.00000 0.05947 6 3S -0.00001 -0.05041 0.00023 0.00029 -0.00005 7 3PX 0.02444 0.00000 0.00020 -0.00013 -0.00025 8 3PY 0.03370 -0.00002 -0.00017 -0.00008 0.00001 9 3PZ 0.00002 0.00036 0.00001 -0.00001 0.07598 10 4S -0.00006 -0.25398 0.00115 0.00139 -0.00059 11 4PX -0.14518 0.00021 0.00134 -0.00114 -0.00332 12 4PY 0.46661 -0.00012 0.00023 -0.00314 0.00011 13 4PZ 0.00093 0.00849 0.00023 -0.00008 1.75602 14 5S -0.00002 -0.16269 0.00031 0.00029 0.00292 15 5PX -0.07027 -0.00011 -0.00195 0.00171 0.00202 16 5PY -0.38256 0.00016 0.00042 0.00101 0.00064 17 5PZ 0.00016 -0.00128 -0.00002 0.00002 -0.29414 18 6XX 0.02648 -0.00393 0.00012 0.00002 -0.00001 19 6YY -0.02648 -0.00393 -0.00006 0.00006 -0.00008 20 6ZZ 0.00001 0.01473 -0.00008 -0.00009 0.00004 21 6XY -0.01125 0.00002 0.00011 -0.00017 0.00002 22 6XZ -0.00008 0.00019 0.04813 -0.01206 -0.00001 23 6YZ 0.00002 0.00031 0.01206 0.04813 0.00000 24 7XX 0.02898 -0.03202 0.00024 0.00031 -0.00034 25 7YY -0.02899 -0.03200 0.00012 0.00030 -0.00020 26 7ZZ -0.00001 -0.02194 0.00014 0.00015 -0.00011 27 7XY 0.00536 0.00001 0.00026 -0.00011 -0.00007 28 7XZ -0.00001 0.00004 0.00429 0.00104 0.00000 29 7YZ 0.00000 0.00003 -0.00104 0.00429 0.00000 30 2 H 1S -0.35436 0.07047 0.18651 -0.25903 -0.03832 31 2S 0.76186 -0.02247 -0.41768 0.71852 -0.17386 32 3 H 1S 0.24228 0.07265 0.13203 0.28882 -0.04052 33 2S -0.42679 -0.02864 -0.41683 -0.71762 -0.16908 34 4 H 1S 0.11225 0.06842 -0.31989 -0.03172 -0.03912 35 2S -0.33552 -0.01782 0.83532 0.00101 -0.17213 36 5 H 1S -0.35268 0.07126 -0.18694 0.25721 0.04159 37 2S 0.75756 -0.02250 0.41813 -0.71673 0.16658 38 6 H 1S 0.11147 0.07274 0.31387 0.03362 0.04062 39 2S -0.33294 -0.02594 -0.82541 -0.00521 0.16865 40 7 H 1S 0.24123 0.06890 -0.12828 -0.29267 0.03935 41 2S -0.42430 -0.01608 0.40820 0.72376 0.17135 42 8 H 1S 0.16256 -0.52985 0.00509 0.00012 0.00191 43 2S -0.49233 0.77308 -0.00992 0.00224 -0.00290 44 9 H 1S -0.19861 0.33241 0.25936 -0.33737 0.17475 45 2S 0.37472 -0.44044 -0.52731 0.84582 -0.82615 46 10 H 1S -0.19701 0.33283 -0.26400 0.33492 -0.17589 47 2S 0.37187 -0.43710 0.53692 -0.84661 0.82937 48 11 H 1S -0.36487 -0.52986 0.00098 0.00360 0.00263 49 2S 0.95551 0.77299 -0.00162 -0.00680 -0.00424 50 12 H 1S 0.07807 0.33029 -0.42444 -0.05999 0.17493 51 2S -0.41102 -0.43582 1.00122 0.04002 -0.82676 52 13 H 1S 0.07568 0.33462 0.41940 0.05712 -0.17592 53 2S -0.40459 -0.44133 -0.99621 -0.03545 0.82926 54 14 H 1S 0.12102 0.32951 -0.16077 -0.39717 -0.17731 55 2S 0.03498 -0.42872 0.46768 0.88827 0.83133 56 15 H 1S 0.20190 -0.53004 0.00278 0.00338 0.00258 57 2S -0.46262 0.77361 -0.00303 -0.00668 -0.00691 58 16 H 1S 0.12139 0.33568 0.15980 0.39213 0.17342 59 2S 0.03339 -0.44911 -0.46608 -0.87927 -0.82441 60 17 N 1S 0.00001 0.00571 -0.00004 -0.00006 0.01457 61 2S -0.00002 -0.05058 0.00030 0.00055 -0.10323 62 2PX 0.17891 0.00257 0.20021 0.29813 -0.00105 63 2PY 0.30338 -0.00113 -0.30014 0.19899 -0.00040 64 2PZ -0.00001 -0.09145 0.00046 0.00079 -0.09329 65 3S -0.00022 0.04341 -0.00038 -0.00085 -0.20564 66 3PX -0.22269 -0.00435 -0.36213 -0.48839 0.00186 67 3PY -0.50835 0.00173 0.49096 -0.35988 0.00057 68 3PZ 0.00027 0.08946 -0.00040 -0.00101 0.67233 69 18 N 1S -0.01898 0.00593 0.00001 -0.00010 -0.00002 70 2S 0.19610 -0.05467 -0.00030 0.00102 0.00087 71 2PX -0.09447 -0.02495 -0.00073 0.00052 0.00102 72 2PY 0.29928 -0.31027 0.00517 -0.00250 0.00247 73 2PZ -0.00127 0.00192 0.26299 -0.48809 0.53392 74 3S -0.16337 0.05815 0.00058 -0.00101 -0.00127 75 3PX 0.09059 0.03736 0.00107 -0.00070 -0.00236 76 3PY -0.50035 0.29143 -0.00741 0.00562 -0.00394 77 3PZ 0.00172 -0.00410 -0.36872 0.80596 -1.16351 78 19 N 1S -0.00715 0.00591 -0.00019 0.00010 0.00008 79 2S 0.06155 -0.05448 0.00187 -0.00151 -0.00068 80 2PX -0.53711 -0.25614 0.00079 0.00274 0.00139 81 2PY 0.12931 0.17676 -0.00059 -0.00086 -0.00048 82 2PZ 0.00199 -0.00113 -0.55408 0.01627 0.53407 83 3S -0.06193 0.05799 -0.00204 0.00178 0.00032 84 3PX 0.92600 0.23359 -0.00052 -0.00424 -0.00169 85 3PY -0.24904 -0.17805 0.00030 0.00033 0.00011 86 3PZ -0.00338 -0.00001 0.88207 -0.08366 -1.16373 87 20 N 1S 0.02614 0.00592 0.00010 -0.00013 -0.00003 88 2S -0.25769 -0.05451 -0.00092 0.00133 0.00057 89 2PX -0.16839 0.28138 -0.00170 -0.00368 -0.00378 90 2PY -0.16894 0.13374 0.00004 -0.00215 -0.00231 91 2PZ 0.00016 0.00709 0.29128 0.47171 0.53399 92 3S 0.22533 0.05800 0.00090 -0.00098 -0.00135 93 3PX 0.29050 -0.27140 0.00194 0.00570 0.00590 94 3PY 0.34871 -0.11378 -0.00067 0.00251 0.00467 95 3PZ -0.00033 -0.01275 -0.51379 -0.72209 -1.16360 96 21 N 1S -0.00001 0.00557 -0.00004 -0.00005 -0.01444 97 2S -0.00002 -0.04986 0.00032 0.00056 0.10211 98 2PX 0.17780 -0.00246 -0.19633 -0.30019 -0.00098 99 2PY 0.30155 0.00082 0.29816 -0.19759 -0.00045 100 2PZ 0.00006 0.09066 -0.00045 -0.00078 -0.09195 101 3S 0.00027 0.04600 -0.00028 -0.00090 0.20831 102 3PX -0.22105 0.00411 0.35644 0.49118 0.00173 103 3PY -0.50522 -0.00125 -0.48858 0.35875 0.00065 104 3PZ 0.00021 -0.08317 0.00053 0.00096 0.66948 81 82 83 84 85 V V V V V Eigenvalues -- 0.55050 0.55051 0.61646 0.64831 0.66464 1 1 Ni 1S 0.00000 0.00000 0.00194 0.00001 0.00000 2 2S 0.00000 0.00000 0.01331 0.00006 0.00000 3 2PX 0.02239 0.02252 0.00000 -0.00001 -0.04359 4 2PY 0.02252 -0.02239 0.00000 -0.00031 -0.02262 5 2PZ 0.00011 0.00001 -0.00002 -0.03576 0.00019 6 3S 0.00000 0.00001 -0.02714 -0.00012 -0.00003 7 3PX 0.04438 -0.02592 0.00000 0.00033 0.05351 8 3PY -0.02591 -0.04439 -0.00001 0.00025 -0.01984 9 3PZ 0.00009 0.00000 -0.00049 0.05004 -0.00009 10 4S 0.00000 0.00003 -0.11643 0.00009 -0.00014 11 4PX 0.75648 0.32797 0.00002 0.00175 -0.62086 12 4PY 0.32804 -0.75655 -0.00013 -0.00517 -0.60809 13 4PZ 0.00303 0.00018 -0.00332 -0.47657 0.00362 14 5S -0.00003 -0.00007 1.26543 0.00210 0.00013 15 5PX -0.34845 -0.18147 -0.00007 -0.00239 -0.33206 16 5PY -0.18148 0.34847 0.00007 -0.00070 0.18644 17 5PZ -0.00023 0.00027 0.00151 0.29671 -0.00100 18 6XX -0.02198 -0.02589 -0.02704 -0.00037 0.00384 19 6YY 0.02199 0.02590 -0.02704 0.00017 -0.00385 20 6ZZ 0.00000 0.00000 0.02868 0.00013 0.00000 21 6XY 0.02991 -0.02538 0.00000 -0.00022 -0.05852 22 6XZ 0.00009 -0.00008 -0.00013 0.00000 0.00032 23 6YZ -0.00008 0.00001 -0.00013 0.00000 -0.00018 24 7XX 0.02037 -0.00866 -0.13160 -0.00019 0.02936 25 7YY -0.02036 0.00868 -0.13160 -0.00064 -0.02941 26 7ZZ 0.00000 0.00001 -0.03027 0.00006 -0.00004 27 7XY 0.01001 0.02352 0.00000 -0.00013 0.02396 28 7XZ -0.00002 0.00003 0.00005 0.00000 -0.00012 29 7YZ -0.00001 -0.00001 0.00004 0.00000 0.00009 30 2 H 1S -0.30702 0.08557 0.27024 0.20191 -0.22953 31 2S 0.86256 -0.08399 -0.80705 -0.66637 0.02707 32 3 H 1S 0.22777 0.22364 0.27201 0.20756 0.51794 33 2S -0.50539 -0.70569 -0.80892 -0.66895 -0.15787 34 4 H 1S 0.07892 -0.30903 0.27113 0.20686 -0.29016 35 2S -0.35765 0.78943 -0.80711 -0.66786 0.13650 36 5 H 1S -0.30821 0.08653 0.27336 -0.20700 -0.22833 37 2S 0.86729 -0.08647 -0.81427 0.66203 0.01990 38 6 H 1S 0.07956 -0.30987 0.27239 -0.20203 -0.29272 39 2S -0.35950 0.79389 -0.81407 0.66052 0.13602 40 7 H 1S 0.22887 0.22303 0.27175 -0.20140 0.52278 41 2S -0.50712 -0.70692 -0.81255 0.65953 -0.16125 42 8 H 1S -0.62850 -0.07163 -0.02078 -0.00075 0.09745 43 2S 0.51496 0.63055 -0.45209 0.00079 0.38975 44 9 H 1S 0.11214 -0.14915 0.04720 0.37602 0.01198 45 2S -0.23002 0.01092 0.26319 -0.18534 -0.52116 46 10 H 1S 0.11266 -0.14933 0.05298 -0.37796 0.00989 47 2S -0.22613 0.01078 0.25355 0.18558 -0.51896 48 11 H 1S 0.37626 -0.50844 -0.02074 -0.00109 0.07906 49 2S -0.80342 0.13072 -0.45226 -0.00295 -0.36817 50 12 H 1S 0.07297 0.17231 0.04871 0.37650 -0.21140 51 2S 0.10455 -0.20417 0.26108 -0.17926 0.26518 52 13 H 1S 0.07314 0.17156 0.05144 -0.37750 -0.20718 53 2S 0.10465 -0.20178 0.25583 0.19161 0.26636 54 14 H 1S -0.18570 -0.02287 0.05281 -0.37533 0.20164 55 2S 0.12395 0.19115 0.25487 0.18539 0.25178 56 15 H 1S 0.25221 0.58012 -0.02073 -0.00170 -0.17637 57 2S 0.28850 -0.76120 -0.45219 0.00196 -0.02184 58 16 H 1S -0.18518 -0.02258 0.04743 0.37868 0.19519 59 2S 0.12295 0.19310 0.26205 -0.18557 0.25611 60 17 N 1S 0.00002 0.00001 0.02612 0.01399 -0.00002 61 2S -0.00006 0.00001 -0.46431 -0.49480 0.00154 62 2PX 0.18433 0.31282 0.00021 -0.00064 -0.23412 63 2PY 0.31242 -0.18379 -0.00036 -0.00118 -0.00308 64 2PZ 0.00003 0.00001 -0.43754 -0.38743 0.00121 65 3S -0.00069 -0.00007 1.13378 1.39041 -0.00497 66 3PX -0.32356 -0.62102 -0.00008 0.00246 0.88602 67 3PY -0.62064 0.32236 0.00106 0.00492 0.05823 68 3PZ 0.00084 0.00002 0.88695 0.60216 -0.00131 69 18 N 1S -0.00264 -0.00253 0.00303 -0.00005 -0.00727 70 2S -0.04538 0.04598 0.10369 -0.00056 -0.18696 71 2PX -0.09839 0.21989 0.15701 -0.00044 -0.35924 72 2PY -0.07518 -0.33651 0.27541 -0.00060 -0.32930 73 2PZ 0.00182 0.00088 -0.00136 -0.15019 0.00025 74 3S -0.04256 -0.32342 -0.39198 0.00078 0.82041 75 3PX 0.43295 -0.22590 -0.23717 0.00152 0.43704 76 3PY -0.13789 0.78694 -0.66724 0.00247 0.89248 77 3PZ -0.00382 -0.00167 0.00206 0.60099 -0.00079 78 19 N 1S 0.00351 -0.00102 0.00303 0.00000 0.00663 79 2S -0.01712 -0.06231 0.10371 0.00250 -0.07030 80 2PX 0.35551 0.18687 0.16007 0.00101 0.01581 81 2PY -0.04217 0.11749 -0.27372 -0.00481 -0.17110 82 2PZ 0.00012 0.00071 -0.00064 -0.15022 0.00180 83 3S 0.30138 0.12490 -0.39205 -0.00872 -0.22574 84 3PX -0.51998 -0.68803 -0.45942 -0.00466 -0.14535 85 3PY 0.32429 -0.16621 0.53911 0.00901 -0.01113 86 3PZ -0.00053 -0.00140 0.00088 0.60106 -0.00583 87 20 N 1S -0.00087 0.00355 0.00302 -0.00006 0.00065 88 2S 0.06249 0.01635 0.10377 0.00125 0.25706 89 2PX 0.09997 -0.18974 -0.31710 -0.00027 -0.30859 90 2PY 0.33441 -0.13809 -0.00171 -0.00002 0.07449 91 2PZ 0.00088 -0.00159 -0.00075 -0.15019 0.00068 92 3S -0.25878 0.19852 -0.39213 -0.00098 -0.59423 93 3PX -0.44378 0.36837 0.69665 0.00252 0.92806 94 3PY -0.73204 -0.08991 0.12816 -0.00144 -0.06343 95 3PZ -0.00221 0.00287 0.00066 0.60100 -0.00317 96 21 N 1S -0.00002 -0.00001 0.02633 -0.01379 0.00002 97 2S 0.00009 0.00004 -0.46946 0.48943 -0.00137 98 2PX 0.18521 0.31398 -0.00021 -0.00065 -0.23671 99 2PY 0.31445 -0.18571 0.00034 -0.00118 -0.00407 100 2PZ -0.00001 -0.00004 0.44157 -0.38324 0.00112 101 3S 0.00061 -0.00002 1.14475 -1.37722 0.00454 102 3PX -0.32501 -0.62393 0.00014 0.00248 0.89396 103 3PY -0.62448 0.32614 -0.00102 0.00493 0.05962 104 3PZ 0.00090 0.00010 -0.89614 0.59396 -0.00116 86 87 88 89 90 V V V V V Eigenvalues -- 0.66464 0.68477 0.70012 0.70012 0.70477 1 1 Ni 1S 0.00000 -0.00082 0.00000 0.00000 -0.00001 2 2S 0.00000 0.00849 0.00005 -0.00008 -0.00001 3 2PX 0.02263 0.00001 -0.00014 -0.00016 0.00003 4 2PY -0.04359 0.00000 0.00015 -0.00002 -0.00007 5 2PZ 0.00028 -0.00030 -0.00002 0.00000 0.05509 6 3S 0.00002 0.00637 0.00000 -0.00002 0.00016 7 3PX 0.01983 -0.00001 0.00002 0.00011 0.00004 8 3PY 0.05351 0.00000 -0.00015 -0.00008 0.00004 9 3PZ -0.00017 -0.00013 0.00000 0.00000 0.00471 10 4S 0.00003 -0.24378 -0.00136 0.00198 -0.00098 11 4PX 0.60817 0.00009 -0.00296 -0.00283 0.00081 12 4PY -0.62085 0.00004 0.00233 -0.00095 -0.00124 13 4PZ 0.00508 -0.00728 -0.00043 0.00004 1.22282 14 5S 0.00037 3.47211 0.01904 -0.02804 0.01433 15 5PX -0.18638 0.00018 0.00225 0.00330 -0.00365 16 5PY -0.33200 -0.00021 -0.00408 -0.00200 -0.00570 17 5PZ -0.00367 -0.00528 -0.00078 -0.00013 2.33527 18 6XX -0.05068 -0.02623 -0.00003 0.00027 -0.00005 19 6YY 0.05067 -0.02623 -0.00029 0.00020 -0.00014 20 6ZZ 0.00000 0.00707 0.00007 -0.00010 0.00003 21 6XY -0.00443 0.00001 -0.00013 -0.00028 -0.00007 22 6XZ -0.00011 -0.00028 -0.00232 -0.03915 -0.00001 23 6YZ 0.00026 -0.00023 0.03914 -0.00232 0.00002 24 7XX 0.02076 -0.12386 -0.00073 0.00115 -0.00038 25 7YY -0.02074 -0.12386 -0.00073 0.00095 -0.00030 26 7ZZ 0.00000 -0.16176 -0.00087 0.00127 -0.00053 27 7XY -0.03393 0.00001 0.00021 0.00017 0.00006 28 7XZ 0.00003 0.00014 -0.00120 0.01866 0.00000 29 7YZ -0.00011 0.00008 -0.01866 -0.00120 -0.00001 30 2 H 1S -0.46885 0.12374 0.33913 -0.30136 0.35951 31 2S 0.17362 -0.35892 -0.12096 -0.19598 -1.17793 32 3 H 1S 0.03571 0.13029 0.09274 0.44230 0.35953 33 2S -0.06023 -0.36001 0.23135 0.00100 -1.18060 34 4 H 1S 0.42911 0.12856 -0.42971 -0.14462 0.36002 35 2S -0.10123 -0.35677 -0.11720 0.20670 -1.17977 36 5 H 1S -0.46849 0.13307 -0.33507 0.29862 -0.35898 37 2S 0.16791 -0.36356 0.11785 0.20428 1.17816 38 6 H 1S 0.43609 0.12813 0.42733 0.13951 -0.35799 39 2S -0.11010 -0.36590 0.10901 -0.20114 1.17624 40 7 H 1S 0.03653 0.12628 -0.08938 -0.44174 -0.35890 41 2S -0.07011 -0.36246 -0.23601 0.00815 1.17519 42 8 H 1S 0.14747 0.31845 0.00363 0.00096 0.00321 43 2S -0.20011 -1.33061 -0.01101 0.00670 -0.00670 44 9 H 1S -0.23826 0.25925 -0.20160 -0.45601 -0.38941 45 2S 0.00614 -0.90536 -0.07570 0.13192 0.47389 46 10 H 1S -0.23241 0.26025 0.20509 0.45288 0.38671 47 2S 0.00715 -0.90676 0.06430 -0.12617 -0.47171 48 11 H 1S -0.15808 0.31830 0.00151 -0.00316 0.00227 49 2S -0.23770 -1.33029 -0.00665 0.01167 -0.00981 50 12 H 1S 0.10569 0.26595 -0.28978 0.40155 -0.38562 51 2S 0.44757 -0.90846 0.13772 0.00127 0.46483 52 13 H 1S 0.11085 0.25369 0.29360 -0.40535 0.39045 53 2S 0.44606 -0.90412 -0.15536 0.00941 -0.48082 54 14 H 1S 0.12679 0.25999 -0.49500 -0.05351 0.38866 55 2S -0.45205 -0.90487 0.07842 0.13674 -0.47535 56 15 H 1S 0.01074 0.31836 -0.00161 -0.00325 -0.00082 57 2S 0.43741 -1.33019 -0.00324 0.01163 -0.00022 58 16 H 1S 0.12755 0.25933 0.49592 0.04851 -0.38696 59 2S -0.45544 -0.90682 -0.07567 -0.11333 0.47019 60 17 N 1S -0.00006 0.00759 0.00004 -0.00008 0.03893 61 2S 0.00270 0.15996 0.00042 -0.00044 -0.40650 62 2PX 0.00248 -0.00081 -0.19376 -0.26411 0.00038 63 2PY -0.23476 -0.00250 0.26454 -0.19237 0.00017 64 2PZ 0.00216 -0.01861 -0.00046 0.00072 -0.16656 65 3S -0.00842 -0.40679 -0.00096 0.00116 0.68120 66 3PX -0.05581 0.00319 0.52231 0.85625 -0.00131 67 3PY 0.88752 0.00731 -0.85757 0.51808 -0.00019 68 3PZ -0.00276 0.21541 0.00177 -0.00291 0.78637 69 18 N 1S 0.00346 0.03134 0.00019 -0.00015 0.00003 70 2S -0.18914 -0.49246 -0.00354 0.00105 0.00012 71 2PX -0.04540 -0.35209 -0.00271 0.00063 -0.00070 72 2PY -0.07548 0.11381 0.00108 -0.00174 0.00046 73 2PZ 0.00252 0.00022 0.18171 0.29559 0.02597 74 3S 0.21301 1.08056 0.00909 -0.00065 -0.00029 75 3PX 0.34731 0.96951 0.00576 -0.00449 0.00265 76 3PY 0.37619 -0.26984 -0.00259 0.00488 -0.00007 77 3PZ -0.00818 0.00062 -0.55210 -0.89930 -0.45433 78 19 N 1S 0.00457 0.03134 0.00019 -0.00019 0.00025 79 2S 0.25636 -0.49253 -0.00436 0.00258 -0.00432 80 2PX 0.11282 0.27458 0.00120 -0.00234 0.00171 81 2PY -0.45044 0.24812 0.00284 -0.00154 0.00176 82 2PZ 0.00151 -0.00335 0.16511 -0.30516 0.02595 83 3S -0.81671 1.08080 0.01043 -0.00664 0.00972 84 3PX -0.55634 -0.71839 -0.00285 0.00564 -0.00474 85 3PY 0.95844 -0.70486 -0.00729 0.00386 -0.00486 86 3PZ -0.00526 0.01177 -0.50250 0.92791 -0.45426 87 20 N 1S -0.00802 0.03133 0.00005 -0.00030 0.00002 88 2S -0.06733 -0.49232 0.00115 0.00634 -0.00007 89 2PX 0.35847 0.07750 -0.00185 -0.00235 0.00040 90 2PY -0.12606 -0.36175 -0.00009 0.00351 -0.00085 91 2PZ 0.00086 0.00067 -0.34684 0.00958 0.02579 92 3S 0.60399 1.08026 -0.00464 -0.01477 0.00092 93 3PX -0.60883 -0.25111 0.00341 0.00637 -0.00024 94 3PY -0.11498 0.97433 0.00302 -0.00876 0.00270 95 3PZ -0.00260 -0.00085 1.05509 -0.02862 -0.45379 96 21 N 1S 0.00007 0.00783 0.00007 -0.00008 -0.03886 97 2S -0.00263 0.15867 0.00016 -0.00055 0.40837 98 2PX 0.00471 0.00085 0.19230 0.26163 0.00054 99 2PY -0.23608 0.00257 -0.26122 0.19367 0.00003 100 2PZ 0.00215 0.01926 0.00057 -0.00068 -0.16665 101 3S 0.00826 -0.40739 -0.00054 0.00143 -0.68556 102 3PX -0.06214 -0.00337 -0.51769 -0.84847 -0.00177 103 3PY 0.89247 -0.00753 0.84718 -0.52188 0.00029 104 3PZ -0.00276 -0.22099 -0.00230 0.00284 0.78479 91 92 93 94 95 V V V V V Eigenvalues -- 0.71963 0.71964 0.84037 1.01731 1.09907 1 1 Ni 1S 0.00000 0.00000 -0.05467 -0.02339 0.00000 2 2S 0.00001 0.00001 -0.12798 0.02957 0.00000 3 2PX -0.01867 0.00634 0.00000 0.00000 0.00882 4 2PY 0.00634 0.01867 0.00001 0.00000 -0.03105 5 2PZ 0.00010 0.00021 -0.00003 0.00003 -0.00001 6 3S -0.00003 -0.00005 0.85742 0.48821 -0.00003 7 3PX -0.00951 -0.00444 0.00000 -0.00001 0.05351 8 3PY -0.00443 0.00951 -0.00001 -0.00002 -0.12560 9 3PZ -0.00001 -0.00006 0.00000 -0.00005 -0.00008 10 4S -0.00014 -0.00021 2.60675 2.88423 -0.00010 11 4PX -0.45977 0.10524 -0.00001 -0.00014 0.53134 12 4PY 0.10533 0.45978 0.00010 -0.00019 -1.47175 13 4PZ 0.00214 0.00415 -0.00057 0.00026 -0.00069 14 5S 0.00056 0.00002 1.42777 2.17512 -0.00017 15 5PX -1.02442 1.47116 0.00004 0.00002 0.00716 16 5PY 1.47107 1.02447 0.00011 0.00007 0.15917 17 5PZ 0.00321 0.00965 -0.00051 0.00009 0.00057 18 6XX 0.01297 -0.01648 0.03337 0.12348 0.09485 19 6YY -0.01298 0.01647 0.03335 0.12351 -0.09490 20 6ZZ 0.00001 0.00000 -0.01988 -0.30498 0.00005 21 6XY 0.01902 0.01498 -0.00001 0.00002 0.25284 22 6XZ -0.00014 0.00011 -0.00002 0.00006 -0.00006 23 6YZ 0.00020 0.00004 -0.00003 0.00008 0.00010 24 7XX -0.02018 0.02065 0.88348 0.31241 -0.04893 25 7YY 0.02007 -0.02076 0.88350 0.31240 0.04889 26 7ZZ -0.00006 -0.00006 0.95491 0.49438 -0.00006 27 7XY -0.02391 -0.02323 0.00001 0.00000 -0.13356 28 7XZ 0.00007 -0.00006 0.00001 -0.00005 0.00005 29 7YZ -0.00011 -0.00002 0.00002 -0.00007 -0.00009 30 2 H 1S 0.00489 0.09452 0.11924 -0.22469 0.02038 31 2S -0.35181 -0.38932 -0.06054 -0.54136 -0.02598 32 3 H 1S 0.08038 -0.04912 0.11924 -0.22467 0.02370 33 2S -0.15964 0.49089 -0.06047 -0.54127 0.17292 34 4 H 1S -0.08390 -0.04137 0.11919 -0.22469 -0.04422 35 2S 0.50682 -0.11518 -0.06050 -0.54133 -0.14764 36 5 H 1S 0.00371 0.09151 0.11928 -0.22450 0.02074 37 2S -0.34759 -0.38221 -0.06113 -0.54103 -0.02606 38 6 H 1S -0.08140 -0.04423 0.11926 -0.22454 -0.04407 39 2S 0.51083 -0.10468 -0.06106 -0.54112 -0.14623 40 7 H 1S 0.07644 -0.05129 0.11930 -0.22451 0.02359 41 2S -0.15892 0.50050 -0.06103 -0.54109 0.17323 42 8 H 1S -0.65239 -0.11825 0.10324 0.05032 0.34346 43 2S 1.52072 -0.49144 -0.07032 -0.25468 0.25950 44 9 H 1S 0.03892 0.45353 0.11942 0.03727 0.01428 45 2S 0.38237 -1.19636 -0.01782 -0.39437 -0.00029 46 10 H 1S 0.04528 0.45728 0.11913 0.03748 0.01388 47 2S 0.38001 -1.20165 -0.01798 -0.39344 -0.00067 48 11 H 1S 0.42868 -0.50590 0.10323 0.05036 -0.00987 49 2S -0.33516 1.56289 -0.07031 -0.25464 0.02901 50 12 H 1S -0.41609 -0.19318 0.11935 0.03738 0.26294 51 2S 0.84890 0.93126 -0.01783 -0.39384 0.23502 52 13 H 1S -0.41469 -0.18935 0.11912 0.03752 0.26300 53 2S 0.84610 0.92812 -0.01774 -0.39369 0.23491 54 14 H 1S 0.37251 -0.26361 0.11907 0.03752 -0.27714 55 2S -1.22962 0.26800 -0.01796 -0.39354 -0.23447 56 15 H 1S 0.22387 0.62419 0.10326 0.05025 -0.33367 57 2S -1.18626 -1.07161 -0.07049 -0.25481 -0.28849 58 16 H 1S 0.37428 -0.26465 0.11937 0.03726 -0.27711 59 2S -1.22867 0.27052 -0.01783 -0.39424 -0.23442 60 17 N 1S 0.00006 0.00015 -0.00164 -0.00500 -0.00001 61 2S -0.00043 -0.00154 0.33105 -1.24002 -0.00043 62 2PX 0.01860 -0.13219 -0.00003 -0.00002 -0.08969 63 2PY -0.13189 -0.01966 0.00000 0.00000 0.06915 64 2PZ -0.00007 -0.00040 -0.05129 0.11344 0.00006 65 3S 0.00040 0.00257 -0.29524 2.53836 0.00101 66 3PX 0.06533 0.33228 0.00007 0.00008 0.21076 67 3PY 0.33117 -0.06199 -0.00005 0.00001 -0.06261 68 3PZ 0.00098 0.00258 -0.11089 -0.12152 -0.00018 69 18 N 1S -0.02207 0.02563 -0.00323 -0.01357 0.00336 70 2S 0.43031 -0.53209 0.33957 -0.02751 0.57583 71 2PX 0.20375 -0.24279 -0.03423 -0.16929 -0.09817 72 2PY -0.03444 0.04103 0.01643 -0.03919 -0.17739 73 2PZ 0.00198 -0.00008 -0.00016 0.00032 0.00020 74 3S -0.91648 1.25006 -0.32410 0.57327 -1.13457 75 3PX -0.61643 0.61789 -0.16753 0.09865 0.20048 76 3PY -0.13882 -0.32669 -0.05220 0.11692 0.75969 77 3PZ -0.00627 -0.00116 0.00060 -0.00105 -0.00058 78 19 N 1S -0.01115 -0.03193 -0.00324 -0.01357 0.00687 79 2S 0.24549 0.63874 0.33958 -0.02717 0.82364 80 2PX -0.06998 -0.19256 0.03137 0.05076 0.19271 81 2PY -0.08465 -0.23278 0.02141 0.16621 0.03499 82 2PZ -0.00023 0.00064 -0.00006 0.00009 0.00006 83 3S -0.62399 -1.41881 -0.32412 0.57255 -1.72383 84 3PX 0.41837 0.45883 0.03857 0.05178 -0.69975 85 3PY 0.02013 0.70832 0.17124 -0.14388 0.05265 86 3PZ 0.00000 -0.00323 0.00028 -0.00030 -0.00015 87 20 N 1S 0.03324 0.00631 -0.00323 -0.01357 -0.01023 88 2S -0.67608 -0.10671 0.33943 -0.02759 -1.39976 89 2PX 0.11040 0.01944 0.00286 0.11852 -0.13671 90 2PY -0.29678 -0.05241 -0.03786 -0.12704 0.18079 91 2PZ -0.00121 -0.00038 -0.00015 0.00027 -0.00004 92 3S 1.54105 0.16883 -0.32388 0.57340 2.85881 93 3PX -0.23682 -0.35801 0.12895 -0.15037 0.36274 94 3PY 0.83732 0.05322 -0.11895 0.02711 -0.37356 95 3PZ 0.00295 -0.00052 0.00059 -0.00093 0.00024 96 21 N 1S -0.00005 -0.00015 -0.00162 -0.00501 0.00000 97 2S 0.00051 0.00157 0.33066 -1.23923 0.00065 98 2PX 0.02162 -0.13261 -0.00003 0.00000 -0.08942 99 2PY -0.13290 -0.02055 0.00000 0.00004 0.06885 100 2PZ -0.00007 -0.00041 0.05128 -0.11317 0.00011 101 3S -0.00062 -0.00268 -0.29472 2.53721 -0.00140 102 3PX 0.05614 0.33381 0.00009 0.00001 0.20994 103 3PY 0.33490 -0.05954 -0.00001 -0.00008 -0.06177 104 3PZ 0.00090 0.00256 0.11045 0.12135 -0.00022 96 97 98 99 100 V V V V V Eigenvalues -- 1.09908 1.37204 1.37824 1.57377 1.57378 1 1 Ni 1S 0.00000 -0.03782 -0.00161 -0.00001 -0.00002 2 2S -0.00001 0.05477 0.00236 0.00001 0.00003 3 2PX -0.03105 0.00000 -0.00001 -0.00001 0.00000 4 2PY -0.00881 0.00001 -0.00001 0.00000 -0.00001 5 2PZ -0.00002 -0.00285 0.06831 0.00000 0.00000 6 3S -0.00002 0.82131 0.03500 0.00014 0.00038 7 3PX -0.12561 0.00000 -0.00002 -0.00001 -0.00001 8 3PY -0.05351 0.00001 -0.00004 -0.00001 -0.00002 9 3PZ -0.00010 -0.01045 0.24773 0.00000 0.00000 10 4S -0.00017 5.22515 0.22275 0.00091 0.00255 11 4PX -1.47173 -0.00002 -0.00034 -0.00032 -0.00007 12 4PY -0.53131 0.00016 -0.00056 0.00002 -0.00030 13 4PZ -0.00098 -0.12767 3.04235 0.00001 0.00004 14 5S -0.00015 0.76773 0.03516 0.00010 0.00002 15 5PX 0.15915 0.00000 0.00047 0.00035 0.00009 16 5PY -0.00715 -0.00002 0.00067 0.00003 0.00046 17 5PZ 0.00109 0.02766 -0.64735 0.00000 0.00000 18 6XX -0.21898 -0.10262 -0.00448 -0.00015 0.00005 19 6YY 0.21895 -0.10264 -0.00418 0.00016 -0.00002 20 6ZZ 0.00004 0.13967 0.00585 -0.00002 -0.00005 21 6XY 0.10954 -0.00008 0.00030 -0.00010 0.00007 22 6XZ 0.00011 0.00020 0.00001 -0.75964 -0.19038 23 6YZ -0.00002 0.00030 0.00002 0.19039 -0.75964 24 7XX 0.11568 0.77806 0.03322 0.00031 0.00026 25 7YY -0.11568 0.77810 0.03290 -0.00010 0.00035 26 7ZZ -0.00002 0.61510 0.02609 0.00015 0.00042 27 7XY -0.05646 0.00008 -0.00032 0.00013 -0.00009 28 7XZ -0.00011 -0.00024 -0.00002 1.01980 0.25499 29 7YZ 0.00001 -0.00036 -0.00002 -0.25499 1.01980 30 2 H 1S 0.03895 -0.04687 0.29364 0.04893 0.09547 31 2S 0.18481 -0.09554 0.23053 -0.03108 0.12582 32 3 H 1S -0.03736 -0.04689 0.29367 -0.10713 -0.00547 33 2S -0.07064 -0.09553 0.23086 -0.09331 -0.08972 34 4 H 1S -0.00166 -0.04687 0.29368 0.05814 -0.09018 35 2S -0.11545 -0.09555 0.23059 0.12446 -0.03581 36 5 H 1S 0.03941 -0.02197 -0.29679 -0.04897 -0.09564 37 2S 0.18479 -0.07515 -0.23862 0.03115 -0.12583 38 6 H 1S -0.00186 -0.02197 -0.29673 -0.05841 0.09015 39 2S -0.11432 -0.07513 -0.23855 -0.12461 0.03612 40 7 H 1S -0.03732 -0.02195 -0.29674 0.10732 0.00531 41 2S -0.06887 -0.07521 -0.23827 0.09351 0.09001 42 8 H 1S -0.18696 -0.25078 -0.01087 0.00004 -0.00016 43 2S -0.18328 -0.09727 -0.00453 0.00002 0.00043 44 9 H 1S -0.31165 -0.27111 0.05085 -0.03796 -0.02512 45 2S -0.27067 -0.20747 -0.14065 -0.16900 0.02018 46 10 H 1S -0.31200 -0.26576 -0.07374 0.03773 0.02487 47 2S -0.27126 -0.21771 0.12007 0.16801 -0.02085 48 11 H 1S 0.39095 -0.25079 -0.01043 -0.00005 -0.00010 49 2S 0.31639 -0.09725 -0.00426 0.00024 0.00014 50 12 H 1S 0.16804 -0.27120 0.05106 -0.00277 0.04512 51 2S 0.13510 -0.20721 -0.13935 0.10199 0.13578 52 13 H 1S 0.16820 -0.26571 -0.07350 0.00268 -0.04542 53 2S 0.13508 -0.21804 0.12137 -0.10206 -0.13555 54 14 H 1S 0.14426 -0.26573 -0.07377 -0.04058 0.02008 55 2S 0.13590 -0.21783 0.12042 -0.06608 0.15582 56 15 H 1S -0.20400 -0.25074 -0.01086 -0.00004 -0.00002 57 2S -0.13306 -0.09722 -0.00522 -0.00046 -0.00019 58 16 H 1S 0.14310 -0.27113 0.05081 0.04055 -0.02048 59 2S 0.13600 -0.20736 -0.14033 0.06688 -0.15655 60 17 N 1S -0.00001 -0.02884 0.03284 0.00000 -0.00001 61 2S -0.00053 -0.23168 1.41696 -0.00005 -0.00013 62 2PX 0.06918 0.00002 -0.00005 0.07419 0.02479 63 2PY 0.08957 0.00003 0.00000 -0.02472 0.07424 64 2PZ 0.00005 -0.12203 -0.27285 0.00000 0.00001 65 3S 0.00133 1.22839 -3.31481 0.00018 0.00048 66 3PX -0.06269 -0.00002 0.00021 -0.31873 -0.10239 67 3PY -0.21037 -0.00006 0.00007 0.10215 -0.31891 68 3PZ -0.00017 -0.41966 1.05250 -0.00011 -0.00034 69 18 N 1S -0.00987 -0.03012 -0.00130 -0.00001 -0.00002 70 2S -1.28368 -1.09369 -0.04695 -0.00040 -0.00053 71 2PX 0.20302 0.15860 0.00651 -0.00003 0.00005 72 2PY -0.07009 -0.02685 -0.00120 0.00001 -0.00012 73 2PZ -0.00003 0.00330 -0.07342 0.05839 -0.00165 74 3S 2.64571 2.57751 0.11123 0.00114 0.00134 75 3PX -0.46722 -0.76636 -0.03174 0.00007 -0.00039 76 3PY 0.29151 0.09426 0.00430 -0.00002 0.00041 77 3PZ 0.00023 0.00305 -0.09116 -0.27152 -0.01986 78 19 N 1S 0.00784 -0.03012 -0.00128 -0.00001 -0.00002 79 2S 1.14059 -1.09376 -0.04568 -0.00009 -0.00038 80 2PX -0.00943 -0.10256 -0.00423 -0.00003 -0.00003 81 2PY 0.22085 -0.12394 -0.00509 0.00000 -0.00004 82 2PZ 0.00008 0.00321 -0.07341 -0.03062 -0.04974 83 3S -2.30555 2.57767 0.10807 0.00022 0.00088 84 3PX 0.23992 0.46487 0.01950 0.00018 0.00020 85 3PY -0.60877 0.61653 0.02591 0.00003 0.00032 86 3PZ -0.00016 0.00338 -0.09120 0.11858 0.24507 87 20 N 1S 0.00203 -0.03012 -0.00130 -0.00001 -0.00002 88 2S 0.14304 -1.09359 -0.04705 -0.00008 -0.00069 89 2PX -0.15518 -0.05602 -0.00234 -0.00011 -0.00004 90 2PY -0.10856 0.15076 0.00617 0.00000 -0.00001 91 2PZ 0.00005 0.00327 -0.07341 -0.02777 0.05139 92 3S -0.34018 2.57730 0.11141 0.00011 0.00183 93 3PX 0.66604 0.30143 0.01267 0.00042 0.00023 94 3PY 0.45373 -0.71080 -0.02933 -0.00007 -0.00015 95 3PZ -0.00010 0.00315 -0.09121 0.15296 -0.22523 96 21 N 1S 0.00001 -0.02599 -0.03518 0.00000 -0.00001 97 2S 0.00084 -0.11097 -1.43231 -0.00006 -0.00014 98 2PX 0.06884 0.00000 -0.00006 -0.07438 -0.02478 99 2PY 0.08953 -0.00003 -0.00001 0.02484 -0.07433 100 2PZ 0.00009 0.14463 -0.26172 0.00000 -0.00002 101 3S -0.00190 0.94408 3.40849 0.00020 0.00052 102 3PX -0.06174 -0.00002 0.00024 0.31944 0.10236 103 3PY -0.21034 0.00003 0.00010 -0.10259 0.31925 104 3PZ -0.00021 0.33000 1.08448 0.00011 0.00036 101 102 103 104 V V V V Eigenvalues -- 1.79983 1.79984 1.84704 32.16796 1 1 Ni 1S 0.00000 0.00000 0.00478 0.25675 2 2S 0.00000 0.00000 0.00110 2.01761 3 2PX 0.02713 0.01696 0.00000 0.00000 4 2PY 0.01696 -0.02713 0.00000 0.00000 5 2PZ -0.00002 0.00001 -0.00001 0.00000 6 3S 0.00003 -0.00005 -0.08753 21.59976 7 3PX 0.06942 0.04021 0.00000 0.00000 8 3PY 0.04021 -0.06942 -0.00001 0.00000 9 3PZ -0.00006 0.00003 -0.00001 0.00000 10 4S 0.00023 -0.00029 -0.40212 -0.28240 11 4PX 1.02673 0.62214 0.00000 0.00000 12 4PY 0.62208 -1.02675 -0.00014 0.00000 13 4PZ -0.00089 0.00047 -0.00021 -0.00006 14 5S -0.00001 0.00000 -0.61142 -0.27660 15 5PX -0.18613 -0.06925 0.00001 0.00000 16 5PY -0.06924 0.18613 0.00001 0.00000 17 5PZ -0.00005 0.00006 0.00050 -0.00008 18 6XX -0.55487 -0.32563 0.36451 9.73036 19 6YY 0.55490 0.32557 0.36449 9.73036 20 6ZZ -0.00004 0.00005 -0.71925 9.72771 21 6XY 0.37598 -0.64073 -0.00007 0.00000 22 6XZ 0.00007 0.00012 0.00005 0.00000 23 6YZ -0.00003 -0.00009 0.00008 0.00000 24 7XX 0.84893 0.49839 -0.66313 0.78378 25 7YY -0.84892 -0.49839 -0.66310 0.78378 26 7ZZ 0.00010 -0.00013 1.13029 0.79298 27 7XY -0.57549 0.98025 0.00010 0.00000 28 7XZ -0.00011 -0.00019 -0.00008 0.00000 29 7YZ 0.00004 0.00013 -0.00012 0.00000 30 2 H 1S 0.00045 0.02231 0.14879 0.00514 31 2S -0.03674 -0.03689 0.13829 0.03897 32 3 H 1S 0.01897 -0.01152 0.14878 0.00514 33 2S -0.01341 0.05033 0.13824 0.03899 34 4 H 1S -0.01965 -0.01067 0.14879 0.00514 35 2S 0.05031 -0.01358 0.13821 0.03899 36 5 H 1S 0.00067 0.02218 0.14872 0.00516 37 2S -0.03691 -0.03680 0.13851 0.03893 38 6 H 1S -0.01944 -0.01063 0.14872 0.00516 39 2S 0.05032 -0.01339 0.13858 0.03892 40 7 H 1S 0.01904 -0.01171 0.14872 0.00515 41 2S -0.01356 0.05027 0.13856 0.03892 42 8 H 1S 0.13875 0.08680 -0.10685 0.00455 43 2S 0.11635 0.01031 0.02187 0.04608 44 9 H 1S 0.14021 0.08281 -0.09902 0.00542 45 2S 0.09732 0.08369 0.11166 0.04022 46 10 H 1S 0.14025 0.08284 -0.09908 0.00542 47 2S 0.09710 0.08370 0.11105 0.04025 48 11 H 1S -0.14455 0.07679 -0.10683 0.00455 49 2S -0.06710 0.09561 0.02188 0.04608 50 12 H 1S -0.14184 0.08006 -0.09906 0.00543 51 2S -0.12106 0.04235 0.11142 0.04023 52 13 H 1S -0.14186 0.08007 -0.09899 0.00542 53 2S -0.12110 0.04233 0.11130 0.04024 54 14 H 1S 0.00156 -0.16287 -0.09908 0.00542 55 2S 0.02392 -0.12594 0.11105 0.04025 56 15 H 1S 0.00576 -0.16354 -0.10686 0.00455 57 2S -0.04925 -0.10592 0.02188 0.04608 58 16 H 1S 0.00159 -0.16282 -0.09903 0.00543 59 2S 0.02382 -0.12613 0.11164 0.04022 60 17 N 1S -0.00001 0.00001 0.03025 0.00406 61 2S -0.00030 0.00015 0.50733 0.02154 62 2PX -0.02031 -0.01339 0.00001 0.00000 63 2PY -0.01332 0.02031 0.00002 0.00000 64 2PZ 0.00006 -0.00004 -0.01784 0.01013 65 3S 0.00077 -0.00041 -1.08890 -0.10725 66 3PX -0.02973 -0.01350 -0.00002 0.00001 67 3PY -0.01373 0.02974 -0.00004 0.00002 68 3PZ -0.00035 0.00021 0.26764 0.02525 69 18 N 1S 0.03139 0.01891 -0.01422 0.00411 70 2S 0.55120 0.33544 -0.30105 0.02503 71 2PX -0.02555 -0.01207 0.06520 0.00831 72 2PY 0.00323 0.00318 0.01599 -0.00045 73 2PZ 0.00000 -0.00001 -0.00011 0.00000 74 3S -1.41362 -0.86387 0.49445 -0.11564 75 3PX 0.43808 0.25678 -0.26398 0.02723 76 3PY -0.04261 0.03537 -0.06293 0.00234 77 3PZ 0.00011 0.00000 0.00046 0.00000 78 19 N 1S -0.03207 0.01773 -0.01421 0.00411 79 2S -0.56612 0.30976 -0.30099 0.02503 80 2PX -0.01540 0.00910 -0.01875 -0.00454 81 2PY -0.01794 0.01334 -0.06446 -0.00697 82 2PZ 0.00000 -0.00001 0.00001 0.00000 83 3S 1.45497 -0.79262 0.49429 -0.11564 84 3PX 0.21263 -0.17285 0.07745 -0.01159 85 3PY 0.38696 -0.19018 0.26004 -0.02476 86 3PZ 0.00011 -0.00003 -0.00006 0.00002 87 20 N 1S 0.00068 -0.03664 -0.01422 0.00411 88 2S 0.01476 -0.64502 -0.30110 0.02503 89 2PX -0.00216 -0.01027 -0.04645 -0.00376 90 2PY 0.00146 0.02658 0.04847 0.00742 91 2PZ 0.00000 0.00001 -0.00010 0.00000 92 3S -0.04097 1.65604 0.49458 -0.11564 93 3PX -0.04658 0.23721 0.18651 -0.01564 94 3PY -0.02321 -0.44932 -0.19718 0.02241 95 3PZ 0.00011 -0.00009 0.00044 -0.00001 96 21 N 1S 0.00001 -0.00001 0.03025 0.00406 97 2S 0.00032 -0.00018 0.50732 0.02156 98 2PX -0.02023 -0.01328 -0.00001 0.00000 99 2PY -0.01334 0.02022 -0.00001 0.00000 100 2PZ 0.00007 -0.00004 0.01778 -0.01013 101 3S -0.00075 0.00040 -1.08914 -0.10731 102 3PX -0.03000 -0.01389 0.00001 -0.00001 103 3PY -0.01365 0.03002 0.00005 -0.00002 104 3PZ -0.00034 0.00017 -0.26754 -0.02531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 26.903645 -0.007859 -0.007872 -0.007864 -0.007871 -0.007862 2 H -0.007859 0.364106 -0.022858 -0.022858 -0.000055 0.000009 3 H -0.007872 -0.022858 0.364122 -0.022860 0.000009 0.000009 4 H -0.007864 -0.022858 -0.022860 0.364133 0.000009 -0.000055 5 H -0.007871 -0.000055 0.000009 0.000009 0.364101 -0.022852 6 H -0.007862 0.000009 0.000009 -0.000055 -0.022852 0.364100 7 H -0.007872 0.000009 -0.000055 0.000009 -0.022852 -0.022851 8 H -0.036623 -0.000056 -0.000036 0.000342 -0.000057 0.000337 9 H -0.035299 -0.000102 0.000027 -0.000179 0.003843 0.001822 10 H -0.035287 0.003832 -0.000460 0.001806 -0.000102 -0.000179 11 H -0.036657 -0.000036 0.000339 -0.000057 -0.000036 -0.000056 12 H -0.035277 0.000027 -0.000179 -0.000102 -0.000461 0.003837 13 H -0.035257 -0.000461 0.001815 0.003841 0.000027 -0.000102 14 H -0.035279 0.001805 0.003833 -0.000460 -0.000179 0.000027 15 H -0.036660 0.000342 -0.000056 -0.000036 0.000336 -0.000035 16 H -0.035303 -0.000179 -0.000103 0.000027 0.001823 -0.000462 17 N 0.159291 0.268548 0.268536 0.268532 0.000085 0.000085 18 N 0.204468 -0.002643 0.001252 -0.003787 -0.002646 -0.003789 19 N 0.204470 0.001253 -0.003788 -0.002644 0.001252 -0.002643 20 N 0.204476 -0.003787 -0.002643 0.001252 -0.003789 0.001254 21 N 0.159283 0.000085 0.000085 0.000085 0.268534 0.268538 7 8 9 10 11 12 1 Ni -0.007872 -0.036623 -0.035299 -0.035287 -0.036657 -0.035277 2 H 0.000009 -0.000056 -0.000102 0.003832 -0.000036 0.000027 3 H -0.000055 -0.000036 0.000027 -0.000460 0.000339 -0.000179 4 H 0.000009 0.000342 -0.000179 0.001806 -0.000057 -0.000102 5 H -0.022852 -0.000057 0.003843 -0.000102 -0.000036 -0.000461 6 H -0.022851 0.000337 0.001822 -0.000179 -0.000056 0.003837 7 H 0.364089 -0.000036 -0.000462 0.000027 0.000340 0.001814 8 H -0.000036 0.404393 -0.029768 -0.029835 -0.000111 0.001086 9 H -0.000462 -0.029768 0.412454 -0.018850 -0.000008 -0.000199 10 H 0.000027 -0.029835 -0.018850 0.412456 -0.000008 0.000012 11 H 0.000340 -0.000111 -0.000008 -0.000008 0.404350 -0.029796 12 H 0.001814 0.001086 -0.000199 0.000012 -0.029796 0.412492 13 H -0.000179 0.001084 0.000012 -0.000198 -0.029803 -0.018851 14 H -0.000102 -0.000007 0.000011 -0.000198 0.001089 0.000012 15 H -0.000057 -0.000111 0.001082 0.001088 -0.000111 -0.000008 16 H 0.003846 -0.000008 -0.000198 0.000012 0.001081 -0.000198 17 N 0.000085 0.000128 0.001193 -0.003568 0.000133 0.001192 18 N 0.001254 0.269688 0.274218 0.274216 0.000080 -0.000519 19 N -0.003788 -0.000760 0.000086 0.000086 0.269730 0.274186 20 N -0.002647 0.000080 -0.000517 -0.000518 -0.000758 0.000086 21 N 0.268540 0.000132 -0.003593 0.001191 0.000130 -0.003583 13 14 15 16 17 18 1 Ni -0.035257 -0.035279 -0.036660 -0.035303 0.159291 0.204468 2 H -0.000461 0.001805 0.000342 -0.000179 0.268548 -0.002643 3 H 0.001815 0.003833 -0.000056 -0.000103 0.268536 0.001252 4 H 0.003841 -0.000460 -0.000036 0.000027 0.268532 -0.003787 5 H 0.000027 -0.000179 0.000336 0.001823 0.000085 -0.002646 6 H -0.000102 0.000027 -0.000035 -0.000462 0.000085 -0.003789 7 H -0.000179 -0.000102 -0.000057 0.003846 0.000085 0.001254 8 H 0.001084 -0.000007 -0.000111 -0.000008 0.000128 0.269688 9 H 0.000012 0.000011 0.001082 -0.000198 0.001193 0.274218 10 H -0.000198 -0.000198 0.001088 0.000012 -0.003568 0.274216 11 H -0.029803 0.001089 -0.000111 0.001081 0.000133 0.000080 12 H -0.018851 0.000012 -0.000008 -0.000198 0.001192 -0.000519 13 H 0.412475 -0.000198 -0.000008 0.000012 -0.003583 -0.000518 14 H -0.000198 0.412461 -0.029835 -0.018849 -0.003568 0.000087 15 H -0.000008 -0.029835 0.404355 -0.029761 0.000130 -0.000759 16 H 0.000012 -0.018849 -0.029761 0.412469 0.001193 0.000086 17 N -0.003583 -0.003568 0.000130 0.001193 7.015314 -0.012458 18 N -0.000518 0.000087 -0.000759 0.000086 -0.012458 6.966085 19 N 0.274204 -0.000519 0.000080 -0.000517 -0.012466 -0.006482 20 N 0.000086 0.274204 0.269717 0.274213 -0.012471 -0.006495 21 N 0.001191 0.001191 0.000134 -0.003594 -0.001882 -0.012447 19 20 21 1 Ni 0.204470 0.204476 0.159283 2 H 0.001253 -0.003787 0.000085 3 H -0.003788 -0.002643 0.000085 4 H -0.002644 0.001252 0.000085 5 H 0.001252 -0.003789 0.268534 6 H -0.002643 0.001254 0.268538 7 H -0.003788 -0.002647 0.268540 8 H -0.000760 0.000080 0.000132 9 H 0.000086 -0.000517 -0.003593 10 H 0.000086 -0.000518 0.001191 11 H 0.269730 -0.000758 0.000130 12 H 0.274186 0.000086 -0.003583 13 H 0.274204 0.000086 0.001191 14 H -0.000519 0.274204 0.001191 15 H 0.000080 0.269717 0.000134 16 H -0.000517 0.274213 -0.003594 17 N -0.012466 -0.012471 -0.001882 18 N -0.006482 -0.006495 -0.012447 19 N 6.966070 -0.006493 -0.012463 20 N -0.006493 6.966052 -0.012460 21 N -0.012463 -0.012460 7.015442 Mulliken atomic charges: 1 1 Ni 0.533211 2 H 0.420878 3 H 0.420881 4 H 0.420867 5 H 0.420879 6 H 0.420870 7 H 0.420886 8 H 0.420137 9 H 0.394426 10 H 0.394476 11 H 0.420164 12 H 0.394430 13 H 0.394411 14 H 0.394473 15 H 0.420173 16 H 0.394411 17 N -0.934449 18 N -0.938891 19 N -0.938855 20 N -0.938840 21 N -0.934537 Sum of Mulliken atomic charges = 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.533211 17 N 0.328178 18 N 0.270147 19 N 0.270150 20 N 0.270217 21 N 0.328098 Sum of Mulliken charges with hydrogens summed into heavy atoms = 2.00000 Electronic spatial extent (au): = 1236.8667 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.3373 Y= 6.9815 Z= 0.0004 Tot= 11.6587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.5244 YY= -17.5264 ZZ= -14.2362 XY= 6.7855 XZ= 0.0008 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5713 YY= -2.4307 ZZ= 0.8594 XY= 6.7855 XZ= 0.0008 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.2214 YYY= -46.0765 ZZZ= -0.0147 XYY= -24.8934 XXY= -9.3434 XXZ= 0.0072 XZZ= -13.8374 YZZ= -10.3466 YYZ= 0.0116 XYZ= 0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2068 YYYY= -282.5896 ZZZZ= -242.7737 XXXY= -34.3535 XXXZ= 0.0023 YYYX= -61.9206 YYYZ= 0.0408 ZZZX= -0.0232 ZZZY= -0.0260 XXYY= -113.8050 XXZZ= -90.4602 YYZZ= -84.5315 XXYZ= 0.0169 YYXZ= 0.0457 ZZXY= -10.0569 N-N= 5.830242087706D+02 E-N=-5.399416673029D+03 KE= 1.784526165985D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -298.010252 378.415618 2 O -35.485161 71.147803 3 O -31.075413 69.966704 4 O -31.034872 69.994114 5 O -31.034871 69.994114 6 O -14.250112 21.986572 7 O -14.250061 21.988074 8 O -14.221311 21.987629 9 O -14.221291 21.987726 10 O -14.221285 21.987723 11 O -4.075889 15.379409 12 O -2.768366 13.482158 13 O -2.697550 13.434938 14 O -2.697548 13.434939 15 O -1.155883 1.815630 16 O -1.145659 1.886629 17 O -1.119540 1.882773 18 O -1.119536 1.882772 19 O -1.116403 1.934533 20 O -0.811245 1.274612 21 O -0.811240 1.274624 22 O -0.798253 1.288412 23 O -0.798251 1.288418 24 O -0.775360 1.321092 25 O -0.767352 1.374289 26 O -0.767350 1.374291 27 O -0.761123 1.358776 28 O -0.753560 1.439873 29 O -0.753559 1.439869 30 O -0.710700 1.892360 31 O -0.652970 3.376347 32 O -0.639271 1.884688 33 O -0.628605 2.354960 34 O -0.628600 2.354971 35 O -0.477849 8.462975 36 O -0.477844 8.462978 37 O -0.419015 7.724782 38 O -0.419008 7.724908 39 V -0.402787 7.653967 40 V -0.365418 1.070490 41 V -0.322591 1.022830 42 V -0.306397 1.018816 43 V -0.306392 1.018657 44 V -0.259511 1.285844 45 V -0.259508 1.285830 46 V -0.247655 1.202591 47 V -0.247650 1.202571 48 V -0.244809 1.247304 49 V -0.200278 1.251993 50 V -0.198287 1.378410 51 V -0.198284 1.378357 52 V -0.190549 1.408602 53 V -0.187074 1.412493 54 V -0.187072 1.412491 55 V -0.105022 1.505574 56 V -0.105013 1.505215 57 V -0.062549 0.910505 58 V -0.044541 2.422162 59 V 0.011757 1.401331 60 V 0.051624 2.819400 61 V 0.051664 2.819936 62 V 0.132369 3.259799 63 V 0.207785 2.395648 64 V 0.207820 2.395526 65 V 0.327884 2.500618 66 V 0.327905 2.500573 67 V 0.330779 2.473509 68 V 0.414953 2.301197 69 V 0.428433 2.384411 70 V 0.434357 2.297364 71 V 0.446757 2.448628 72 V 0.446759 2.448616 73 V 0.456368 2.958726 74 V 0.456373 2.958726 75 V 0.511036 2.997152 76 V 0.511039 2.997151 77 V 0.518329 2.577192 78 V 0.523825 2.943388 79 V 0.523828 2.943396 80 V 0.532258 3.167310 81 V 0.550504 2.713981 82 V 0.550509 2.713974 83 V 0.616459 2.997050 84 V 0.648305 2.722826 85 V 0.664638 2.746391 86 V 0.664643 2.746403 87 V 0.684765 2.973826 88 V 0.700117 2.404527 89 V 0.700124 2.404538 90 V 0.704774 2.802181 91 V 0.719627 2.731462 92 V 0.719639 2.731427 93 V 0.840375 4.956692 94 V 1.017311 4.151215 95 V 1.099066 3.991130 96 V 1.099079 3.991132 97 V 1.372040 4.058962 98 V 1.378245 3.755387 99 V 1.573767 8.852810 100 V 1.573777 8.852864 101 V 1.799833 8.458416 102 V 1.799844 8.458419 103 V 1.847044 8.160862 104 V 32.167961 71.878433 Total kinetic energy from orbitals= 1.784526165985D+03 Test job not archived. 1\1\GINC-LORDRIDTY4\SP\RSVWN\6-31G\H15N5Ni1(2+)\LORDRI\09-Nov-2016\0\\ # lsda/6-31g geom=connectivity gfinput iop(6/7=3) nosymm\\Title Card R equired\\2,1\Ni,0,0.97197891,0.72679509,0.\H,0,1.47638153,1.60044668,2 .27666635\H,0,-0.03682688,0.72679451,2.27666635\H,0,1.4763821,-0.14685 598,2.27666686\H,0,1.4763813,1.60044681,-2.27666635\H,0,1.47638208,-0. 1468562,-2.27666635\H,0,-0.0368267,0.72679464,-2.27666686\H,0,3.248645 26,-0.2820088,0.00195626\H,0,3.24864526,1.22950308,-0.8746278\H,0,3.24 864576,1.232891,0.87267157\H,0,-1.04000568,-0.74045292,-0.00023228\H,0 ,0.27064584,-1.49715794,-0.87353514\H,0,0.2702968,-1.496957,0.87376747 \H,0,-0.60464637,2.44539792,0.87267166\H,0,0.70729553,3.20284792,0.001 956\H,0,-0.60171224,2.44709252,-0.87462771\N,0,0.97197891,0.72679509,1 .92\N,0,2.89197891,0.72679509,0.\N,0,0.01197891,-0.93597369,0.\N,0,0.0 1197891,2.38956386,0.\N,0,0.97197891,0.72679509,-1.92\\Version=IA32M-G 09RevC.01\HF=-1786.8624208\RMSD=1.894e-09\Dipole=0.0000313,-0.0001608, 0.0001605\Quadrupole=1.1682229,-1.8071816,0.6389587,5.0448545,0.000626 6,0.0007598\PG=C01 [X(H15N5Ni1)]\\@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 37.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 9 15:42:59 2016.