/usr/local/Chem-Apps/rung09_e01 Entering Gaussian System, Link 0=/usr/local/Chem-Apps/Gaussian/g09_e01/g09 Initial command: /usr/local/Chem-Apps/Gaussian/g09_e01/l1.exe "/scratch/kji/LSF_106984/Gau-331808.inp" -scrdir="/scratch/kji/LSF_106984/" Entering Link 1 = /usr/local/Chem-Apps/Gaussian/g09_e01/l1.exe PID= 331809. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2015, 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 E.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevE.01 30-Nov-2015 1-Aug-2016 ****************************************** %chk=sisi_dim_counter3t.chk %mem=16GB %nprocshared=8 Will use up to 8 processors via shared memory. Default route: CacheSize=163840 ----------------------------------- #p 6-311g(2d,p) b97d counterpoise=2 ----------------------------------- 1/4=163840,38=1,62=2/1; 2/4=163840,12=2,17=6,18=5,40=1/2; 1/4=163840,38=1,53=2,62=2,63=1/22; 3/4=163840,5=4,6=6,7=102,11=2,16=1,25=1,30=1,74=-42/1,2,3; 4/4=163840/1; 5/4=163840,5=2,38=5/2; 6/4=163840,7=2,8=2,9=2,10=2,28=1/1; 1/4=163840,53=2,62=2,63=1/22; 3/4=163840,5=7,6=11,7=102,11=2,16=1,25=1,30=1,74=-42,82=7/1,2,3; 4/4=163840/1; 5/4=163840,5=2,38=5/2; 6/4=163840,7=2,8=2,9=2,10=2,28=1/1; 1/4=163840,53=2,62=2,63=1/22(-4); 99/4=163840,5=1,9=1/99; Leave Link 1 at Mon Aug 1 14:20:26 2016, MaxMem= 2147483648 cpu: 0.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l101.exe) -------- sisi_dim -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 in supermolecule Charge = 0 Multiplicity = 3 in fragment 1. Charge = 0 Multiplicity = 3 in fragment 2. P(Fragment=1) 2.22162 -1.34285 1.1109 P(Fragment=1) 2.03007 2.1279 -0.44712 Si(Fragment=1) 1.18769 0.01982 -0.41403 C(Fragment=1) 3.7884 -2.18079 0.57178 C(Fragment=1) 4.42425 -2.95126 1.58546 C(Fragment=1) 5.61176 -3.63493 1.29232 H(Fragment=1) 6.09076 -4.2082 2.08721 C(Fragment=1) 6.18847 -3.61786 0.02094 C(Fragment=1) 5.52748 -2.89633 -0.97569 H(Fragment=1) 5.94647 -2.87625 -1.98256 C(Fragment=1) 4.34728 -2.18431 -0.72978 C(Fragment=1) 3.87152 -3.0788 2.99039 H(Fragment=1) 3.95376 -2.13827 3.55048 H(Fragment=1) 4.41133 -3.85854 3.54191 H(Fragment=1) 2.80444 -3.34136 2.96607 C(Fragment=1) 7.4455 -4.39963 -0.28272 H(Fragment=1) 7.20126 -5.41201 -0.6408 H(Fragment=1) 8.07194 -4.50813 0.61205 H(Fragment=1) 8.0379 -3.90865 -1.06586 C(Fragment=1) 3.73295 -1.43803 -1.8855 H(Fragment=1) 2.70627 -1.77888 -2.06773 H(Fragment=1) 4.31162 -1.59754 -2.8041 H(Fragment=1) 3.7009 -0.35455 -1.70288 C(Fragment=1) 2.78515 -0.13034 2.40298 C(Fragment=1) 1.95418 0.00577 3.54907 C(Fragment=1) 2.3244 0.88545 4.57265 H(Fragment=1) 1.67139 0.9851 5.44058 C(Fragment=1) 3.49823 1.63953 4.51014 C(Fragment=1) 4.30925 1.49101 3.38176 H(Fragment=1) 5.22706 2.07637 3.3082 C(Fragment=1) 3.98065 0.63185 2.32568 C(Fragment=1) 0.66178 -0.76332 3.69817 H(Fragment=1) -0.01728 -0.55352 2.85923 H(Fragment=1) 0.1532 -0.49133 4.63164 H(Fragment=1) 0.83568 -1.84715 3.69149 C(Fragment=1) 3.85519 2.62218 5.60096 H(Fragment=1) 3.48503 3.62937 5.3539 H(Fragment=1) 4.94286 2.69561 5.73105 H(Fragment=1) 3.40777 2.33138 6.56024 C(Fragment=1) 4.93304 0.56719 1.15403 H(Fragment=1) 5.56807 -0.32758 1.19998 H(Fragment=1) 5.5824 1.45149 1.14584 H(Fragment=1) 4.39186 0.52963 0.20423 C(Fragment=1) 2.87534 2.49777 -2.0581 C(Fragment=1) 2.71697 1.83317 -3.30278 C(Fragment=1) 3.5686 2.16252 -4.36988 H(Fragment=1) 3.43221 1.64539 -5.32077 C(Fragment=1) 4.55379 3.14399 -4.26973 C(Fragment=1) 4.66697 3.82846 -3.0548 H(Fragment=1) 5.40904 4.62183 -2.95662 C(Fragment=1) 3.86156 3.52523 -1.95417 C(Fragment=1) 1.64202 0.80995 -3.59481 H(Fragment=1) 1.97861 -0.21 -3.37532 H(Fragment=1) 1.37322 0.84495 -4.65904 H(Fragment=1) 0.73985 0.98556 -3.00569 C(Fragment=1) 5.47102 3.45807 -5.42921 H(Fragment=1) 6.44524 2.96091 -5.30469 H(Fragment=1) 5.66264 4.53696 -5.50296 H(Fragment=1) 5.04141 3.11478 -6.37897 C(Fragment=1) 4.0657 4.32221 -0.68099 H(Fragment=1) 3.1469 4.84453 -0.38164 H(Fragment=1) 4.85865 5.06765 -0.82011 H(Fragment=1) 4.33984 3.66333 0.15495 C(Fragment=1) 0.75785 3.45445 -0.17094 C(Fragment=1) 0.72058 3.98052 1.15252 C(Fragment=1) -0.12204 5.05818 1.44419 H(Fragment=1) -0.14711 5.43893 2.46572 C(Fragment=1) -0.92276 5.66063 0.47276 C(Fragment=1) -0.88242 5.13396 -0.81798 H(Fragment=1) -1.51879 5.57149 -1.58747 C(Fragment=1) -0.07022 4.04623 -1.16446 C(Fragment=1) 1.56946 3.42474 2.27458 H(Fragment=1) 1.41162 2.35228 2.42925 H(Fragment=1) 1.33877 3.93906 3.2159 H(Fragment=1) 2.6398 3.54276 2.06358 C(Fragment=1) -1.78746 6.85381 0.79822 H(Fragment=1) -1.27609 7.79252 0.5342 H(Fragment=1) -2.02359 6.88963 1.86854 H(Fragment=1) -2.73002 6.81604 0.23858 C(Fragment=1) -0.1626 3.54291 -2.58382 H(Fragment=1) 0.81305 3.51353 -3.07789 H(Fragment=1) -0.82819 4.18827 -3.17058 H(Fragment=1) -0.58603 2.52995 -2.60025 P(Fragment=2) -2.4109 1.16396 -0.85485 P(Fragment=2) -1.61501 -2.3147 -0.57788 Si(Fragment=2) -0.96514 -0.28542 0.11866 C(Fragment=2) -3.07098 2.52712 0.20625 C(Fragment=2) -4.00024 3.38031 -0.45507 C(Fragment=2) -4.58634 4.43639 0.2488 H(Fragment=2) -5.3083 5.06919 -0.26932 C(Fragment=2) -4.27252 4.7067 1.5836 C(Fragment=2) -3.3246 3.89184 2.20002 H(Fragment=2) -3.0446 4.09581 3.23378 C(Fragment=2) -2.71598 2.81168 1.54648 C(Fragment=2) -4.39989 3.19253 -1.90439 H(Fragment=2) -5.00277 2.28533 -2.04585 H(Fragment=2) -4.98388 4.05351 -2.25195 H(Fragment=2) -3.51525 3.08725 -2.54859 C(Fragment=2) -4.91423 5.86296 2.31353 H(Fragment=2) -4.53345 6.82395 1.93764 H(Fragment=2) -6.00386 5.8653 2.17218 H(Fragment=2) -4.70572 5.81705 3.38987 C(Fragment=2) -1.7331 1.99101 2.34283 H(Fragment=2) -0.76681 1.90514 1.83597 H(Fragment=2) -1.5537 2.45024 3.32229 H(Fragment=2) -2.10857 0.97127 2.51234 C(Fragment=2) -3.85981 0.0684 -1.23921 C(Fragment=2) -3.87816 -0.51381 -2.53417 C(Fragment=2) -4.91163 -1.39207 -2.87635 H(Fragment=2) -4.90926 -1.84207 -3.86984 C(Fragment=2) -5.93662 -1.71531 -1.98294 C(Fragment=2) -5.91659 -1.11708 -0.72237 H(Fragment=2) -6.69803 -1.36365 -0.00402 C(Fragment=2) -4.90043 -0.23885 -0.32741 C(Fragment=2) -2.79781 -0.23728 -3.55691 H(Fragment=2) -1.82345 -0.59837 -3.20199 H(Fragment=2) -3.02709 -0.74353 -4.50294 H(Fragment=2) -2.69371 0.83968 -3.74801 C(Fragment=2) -7.00346 -2.71893 -2.34757 H(Fragment=2) -6.72546 -3.71661 -1.97604 H(Fragment=2) -7.96884 -2.45674 -1.89478 H(Fragment=2) -7.13392 -2.78769 -3.43517 C(Fragment=2) -4.96478 0.32344 1.07245 H(Fragment=2) -5.33879 1.35592 1.07596 H(Fragment=2) -5.62433 -0.2932 1.69421 H(Fragment=2) -3.97403 0.34864 1.53219 C(Fragment=2) -3.03323 -3.07843 0.33331 C(Fragment=2) -3.53875 -2.73021 1.61008 C(Fragment=2) -4.76957 -3.26243 2.02761 H(Fragment=2) -5.15716 -2.968 3.00408 C(Fragment=2) -5.50218 -4.15772 1.25246 C(Fragment=2) -4.95501 -4.55259 0.02685 H(Fragment=2) -5.48895 -5.27856 -0.58742 C(Fragment=2) -3.75453 -4.02668 -0.45171 C(Fragment=2) -2.82401 -1.875 2.63176 H(Fragment=2) -3.51933 -1.16889 3.10106 H(Fragment=2) -2.41185 -2.51395 3.42579 H(Fragment=2) -1.99048 -1.30812 2.21226 C(Fragment=2) -6.84836 -4.67423 1.70266 H(Fragment=2) -7.66077 -4.16979 1.15725 H(Fragment=2) -6.94662 -5.75084 1.50841 H(Fragment=2) -7.00421 -4.49811 2.77437 C(Fragment=2) -3.26547 -4.48812 -1.80939 H(Fragment=2) -2.24442 -4.89008 -1.75797 H(Fragment=2) -3.92477 -5.27044 -2.20573 H(Fragment=2) -3.25275 -3.64961 -2.51911 C(Fragment=2) -0.15399 -3.44813 -0.53218 C(Fragment=2) 0.57372 -3.57349 -1.74582 C(Fragment=2) 1.70171 -4.40119 -1.78652 H(Fragment=2) 2.2644 -4.47458 -2.71743 C(Fragment=2) 2.13328 -5.12322 -0.67169 C(Fragment=2) 1.39035 -5.00933 0.50639 H(Fragment=2) 1.71334 -5.55671 1.39238 C(Fragment=2) 0.26618 -4.1837 0.60392 C(Fragment=2) 0.19462 -2.81574 -2.99968 H(Fragment=2) 0.23612 -1.7307 -2.82773 H(Fragment=2) 0.88317 -3.06045 -3.81811 H(Fragment=2) -0.82942 -3.05187 -3.31751 C(Fragment=2) 3.38668 -5.96196 -0.71745 H(Fragment=2) 3.25523 -6.90191 -0.16443 H(Fragment=2) 3.66823 -6.19993 -1.75111 H(Fragment=2) 4.22093 -5.41509 -0.25679 C(Fragment=2) -0.42278 -4.06402 1.93861 H(Fragment=2) -1.45116 -4.44362 1.903 H(Fragment=2) 0.12942 -4.61819 2.70748 H(Fragment=2) -0.47319 -3.01284 2.23991 NAtoms= 166 NQM= 166 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 31 31 28 12 12 12 1 12 12 1 AtmWgt= 30.9737634 30.9737634 27.9769284 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 0 0 0 0 1 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 1.1316000 1.1316000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 AtZNuc= 15.0000000 15.0000000 14.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 1 1 1 12 1 1 1 12 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 0 0 1 1 1 0 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 1 12 12 12 1 12 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 1 0 0 0 1 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 1 1 1 12 1 1 1 12 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 0 0 1 1 1 0 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 1 1 12 12 12 1 12 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 1 0 0 0 1 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 12 12 1 1 1 12 1 1 1 12 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 0 0 1 1 1 0 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 1 1 12 12 12 1 12 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 1 0 0 0 1 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 12 12 1 1 1 12 1 1 1 12 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 0 0 1 1 1 0 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 1 1 1 31 31 28 12 12 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 30.9737634 30.9737634 27.9769284 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 1 1 1 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 1.1316000 1.1316000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 15.0000000 15.0000000 14.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 91 92 93 94 95 96 97 98 99 100 IAtWgt= 12 12 1 12 12 1 1 1 12 1 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 0 0 1 0 0 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 101 102 103 104 105 106 107 108 109 110 IAtWgt= 1 1 12 1 1 1 12 12 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 1 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 111 112 113 114 115 116 117 118 119 120 IAtWgt= 12 12 1 12 12 1 1 1 12 1 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 0 0 1 0 0 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 121 122 123 124 125 126 127 128 129 130 IAtWgt= 1 1 12 1 1 1 12 12 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 1 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 131 132 133 134 135 136 137 138 139 140 IAtWgt= 12 12 1 12 12 1 1 1 12 1 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 0 0 1 0 0 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 141 142 143 144 145 146 147 148 149 150 IAtWgt= 1 1 12 1 1 1 12 12 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 1 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 151 152 153 154 155 156 157 158 159 160 IAtWgt= 12 12 1 12 12 1 1 1 12 1 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 0 0 1 0 0 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 161 162 163 164 165 166 IAtWgt= 1 1 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Mon Aug 1 14:20:27 2016, MaxMem= 2147483648 cpu: 1.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.221624 -1.342845 1.110898 2 15 0 2.030066 2.127898 -0.447118 3 14 0 1.187690 0.019818 -0.414032 4 6 0 3.788396 -2.180792 0.571776 5 6 0 4.424254 -2.951256 1.585455 6 6 0 5.611759 -3.634931 1.292324 7 1 0 6.090762 -4.208199 2.087206 8 6 0 6.188469 -3.617858 0.020939 9 6 0 5.527481 -2.896332 -0.975685 10 1 0 5.946467 -2.876248 -1.982555 11 6 0 4.347282 -2.184306 -0.729779 12 6 0 3.871519 -3.078796 2.990388 13 1 0 3.953763 -2.138265 3.550475 14 1 0 4.411330 -3.858539 3.541908 15 1 0 2.804442 -3.341364 2.966074 16 6 0 7.445500 -4.399625 -0.282716 17 1 0 7.201260 -5.412010 -0.640798 18 1 0 8.071937 -4.508134 0.612052 19 1 0 8.037901 -3.908651 -1.065856 20 6 0 3.732950 -1.438025 -1.885496 21 1 0 2.706268 -1.778875 -2.067729 22 1 0 4.311618 -1.597535 -2.804096 23 1 0 3.700897 -0.354545 -1.702880 24 6 0 2.785150 -0.130339 2.402984 25 6 0 1.954181 0.005768 3.549074 26 6 0 2.324401 0.885448 4.572647 27 1 0 1.671393 0.985102 5.440580 28 6 0 3.498227 1.639533 4.510138 29 6 0 4.309246 1.491005 3.381763 30 1 0 5.227056 2.076366 3.308199 31 6 0 3.980652 0.631853 2.325679 32 6 0 0.661778 -0.763316 3.698169 33 1 0 -0.017278 -0.553517 2.859228 34 1 0 0.153199 -0.491331 4.631636 35 1 0 0.835684 -1.847153 3.691488 36 6 0 3.855192 2.622175 5.600959 37 1 0 3.485025 3.629372 5.353895 38 1 0 4.942862 2.695605 5.731046 39 1 0 3.407769 2.331384 6.560241 40 6 0 4.933043 0.567189 1.154028 41 1 0 5.568074 -0.327575 1.199984 42 1 0 5.582402 1.451485 1.145841 43 1 0 4.391863 0.529633 0.204226 44 6 0 2.875344 2.497770 -2.058096 45 6 0 2.716966 1.833174 -3.302784 46 6 0 3.568603 2.162522 -4.369881 47 1 0 3.432212 1.645389 -5.320771 48 6 0 4.553789 3.143989 -4.269729 49 6 0 4.666971 3.828455 -3.054796 50 1 0 5.409041 4.621834 -2.956623 51 6 0 3.861564 3.525230 -1.954174 52 6 0 1.642023 0.809951 -3.594814 53 1 0 1.978609 -0.210002 -3.375320 54 1 0 1.373217 0.844953 -4.659035 55 1 0 0.739850 0.985564 -3.005685 56 6 0 5.471017 3.458074 -5.429212 57 1 0 6.445244 2.960908 -5.304693 58 1 0 5.662636 4.536963 -5.502957 59 1 0 5.041409 3.114785 -6.378968 60 6 0 4.065704 4.322212 -0.680988 61 1 0 3.146895 4.844530 -0.381636 62 1 0 4.858648 5.067648 -0.820111 63 1 0 4.339843 3.663326 0.154945 64 6 0 0.757853 3.454450 -0.170939 65 6 0 0.720578 3.980515 1.152524 66 6 0 -0.122036 5.058180 1.444185 67 1 0 -0.147106 5.438933 2.465722 68 6 0 -0.922763 5.660630 0.472759 69 6 0 -0.882424 5.133962 -0.817979 70 1 0 -1.518794 5.571493 -1.587469 71 6 0 -0.070221 4.046231 -1.164462 72 6 0 1.569455 3.424740 2.274576 73 1 0 1.411622 2.352278 2.429246 74 1 0 1.338766 3.939057 3.215901 75 1 0 2.639796 3.542758 2.063582 76 6 0 -1.787462 6.853807 0.798224 77 1 0 -1.276094 7.792516 0.534196 78 1 0 -2.023593 6.889629 1.868535 79 1 0 -2.730023 6.816044 0.238575 80 6 0 -0.162597 3.542912 -2.583815 81 1 0 0.813047 3.513531 -3.077889 82 1 0 -0.828185 4.188272 -3.170577 83 1 0 -0.586027 2.529946 -2.600253 84 15 0 -2.410902 1.163958 -0.854854 85 15 0 -1.615010 -2.314699 -0.577881 86 14 0 -0.965140 -0.285419 0.118658 87 6 0 -3.070978 2.527124 0.206252 88 6 0 -4.000241 3.380308 -0.455070 89 6 0 -4.586341 4.436387 0.248799 90 1 0 -5.308301 5.069189 -0.269316 91 6 0 -4.272523 4.706696 1.583597 92 6 0 -3.324597 3.891842 2.200020 93 1 0 -3.044597 4.095809 3.233776 94 6 0 -2.715975 2.811682 1.546477 95 6 0 -4.399894 3.192525 -1.904394 96 1 0 -5.002773 2.285332 -2.045854 97 1 0 -4.983880 4.053515 -2.251953 98 1 0 -3.515251 3.087247 -2.548593 99 6 0 -4.914233 5.862957 2.313530 100 1 0 -4.533448 6.823953 1.937635 101 1 0 -6.003858 5.865302 2.172177 102 1 0 -4.705719 5.817052 3.389875 103 6 0 -1.733104 1.991011 2.342833 104 1 0 -0.766808 1.905135 1.835967 105 1 0 -1.553703 2.450240 3.322292 106 1 0 -2.108574 0.971272 2.512344 107 6 0 -3.859814 0.068396 -1.239209 108 6 0 -3.878157 -0.513807 -2.534171 109 6 0 -4.911627 -1.392074 -2.876349 110 1 0 -4.909261 -1.842066 -3.869841 111 6 0 -5.936618 -1.715307 -1.982942 112 6 0 -5.916588 -1.117083 -0.722368 113 1 0 -6.698026 -1.363654 -0.004019 114 6 0 -4.900432 -0.238846 -0.327407 115 6 0 -2.797805 -0.237280 -3.556913 116 1 0 -1.823451 -0.598373 -3.201986 117 1 0 -3.027089 -0.743532 -4.502942 118 1 0 -2.693713 0.839675 -3.748007 119 6 0 -7.003460 -2.718927 -2.347566 120 1 0 -6.725455 -3.716612 -1.976036 121 1 0 -7.968844 -2.456735 -1.894784 122 1 0 -7.133924 -2.787693 -3.435170 123 6 0 -4.964783 0.323444 1.072455 124 1 0 -5.338794 1.355917 1.075960 125 1 0 -5.624332 -0.293202 1.694208 126 1 0 -3.974033 0.348641 1.532190 127 6 0 -3.033228 -3.078433 0.333306 128 6 0 -3.538753 -2.730211 1.610075 129 6 0 -4.769572 -3.262429 2.027614 130 1 0 -5.157155 -2.968001 3.004084 131 6 0 -5.502180 -4.157718 1.252462 132 6 0 -4.955010 -4.552594 0.026848 133 1 0 -5.488953 -5.278557 -0.587422 134 6 0 -3.754534 -4.026680 -0.451712 135 6 0 -2.824009 -1.875003 2.631764 136 1 0 -3.519325 -1.168890 3.101056 137 1 0 -2.411850 -2.513948 3.425785 138 1 0 -1.990479 -1.308117 2.212262 139 6 0 -6.848355 -4.674229 1.702660 140 1 0 -7.660765 -4.169787 1.157249 141 1 0 -6.946624 -5.750843 1.508408 142 1 0 -7.004214 -4.498110 2.774368 143 6 0 -3.265474 -4.488119 -1.809394 144 1 0 -2.244424 -4.890078 -1.757971 145 1 0 -3.924774 -5.270441 -2.205733 146 1 0 -3.252750 -3.649605 -2.519110 147 6 0 -0.153994 -3.448133 -0.532184 148 6 0 0.573724 -3.573490 -1.745820 149 6 0 1.701713 -4.401190 -1.786517 150 1 0 2.264397 -4.474578 -2.717433 151 6 0 2.133282 -5.123216 -0.671685 152 6 0 1.390349 -5.009332 0.506393 153 1 0 1.713337 -5.556712 1.392379 154 6 0 0.266176 -4.183705 0.603923 155 6 0 0.194623 -2.815739 -2.999684 156 1 0 0.236118 -1.730703 -2.827730 157 1 0 0.883174 -3.060448 -3.818108 158 1 0 -0.829418 -3.051869 -3.317514 159 6 0 3.386679 -5.961964 -0.717454 160 1 0 3.255228 -6.901912 -0.164434 161 1 0 3.668234 -6.199935 -1.751114 162 1 0 4.220934 -5.415093 -0.256785 163 6 0 -0.422777 -4.064022 1.938610 164 1 0 -1.451164 -4.443619 1.903004 165 1 0 0.129416 -4.618189 2.707479 166 1 0 -0.473192 -3.012838 2.239914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0298948 0.0251960 0.0192508 Leave Link 202 at Mon Aug 1 14:20:27 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l122.exe) Counterpoise: doing full dimer calculation. Leave Link 122 at Mon Aug 1 14:20:27 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 17023.3743067790 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 166 NActive= 166 NUniq= 166 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.4668986626 Hartrees. Nuclear repulsion after empirical dispersion term = 17022.9074081165 Hartrees. Leave Link 301 at Mon Aug 1 14:20:27 2016, MaxMem= 2147483648 cpu: 0.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.27D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1916 1921 1921 1929 1938 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Mon Aug 1 14:21:24 2016, MaxMem= 2147483648 cpu: 218.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 14:21:26 2016, MaxMem= 2147483648 cpu: 10.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4741.23311998831 JPrj=0 DoOrth=F DoCkMO=F. Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 Leave Link 401 at Mon Aug 1 14:22:54 2016, MaxMem= 2147483648 cpu: 347.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 19199506 IEndB= 19199506 NGot= 2147483648 MDV= 2134683985 LenX= 2134683985 LenY= 2128300783 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 550000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4737.63377377719 DIIS: error= 1.44D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4737.63377377719 IErMin= 1 ErrMin= 1.44D-02 ErrMax= 1.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D+00 BMatP= 8.82D+00 IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.159 Goal= None Shift= 0.000 Gap= 0.159 Goal= None Shift= 0.000 GapD= 0.159 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.82D-03 MaxDP=5.51D-01 OVMax= 6.29D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.41D-03 CP: 9.88D-01 E= -4736.61289191278 Delta-E= 1.020881864410 Rises=F Damp=T DIIS: error= 1.04D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4737.63377377719 IErMin= 2 ErrMin= 1.04D-02 ErrMax= 1.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D+00 BMatP= 8.82D+00 IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01 Coeff-Com: 0.363D+00 0.637D+00 Coeff-En: 0.628D+00 0.372D+00 Coeff: 0.391D+00 0.609D+00 Gap= -0.060 Goal= None Shift= 0.000 Gap= -0.060 Goal= None Shift= 0.000 RMSDP=2.10D-03 MaxDP=4.10D-01 DE= 1.02D+00 OVMax= 9.56D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 2.00D-03 CP: 9.52D-01 5.52D-01 E= -4726.09180179377 Delta-E= 10.521090119015 Rises=F Damp=F DIIS: error= 3.56D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -4737.63377377719 IErMin= 2 ErrMin= 1.04D-02 ErrMax= 3.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D+01 BMatP= 4.07D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 9 forward-backward iterations Coeff-En: 0.503D+00 0.420D+00 0.778D-01 Coeff: 0.503D+00 0.420D+00 0.778D-01 Gap= 0.039 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.78D-03 MaxDP=2.13D-01 DE= 1.05D+01 OVMax= 8.55D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 9.41D-04 CP: 9.76D-01 7.48D-01 2.58D-01 E= -4739.38800779164 Delta-E= -13.296205997874 Rises=F Damp=F DIIS: error= 7.42D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.38800779164 IErMin= 4 ErrMin= 7.42D-03 ErrMax= 7.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D+00 BMatP= 4.07D+00 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.42D-02 Coeff-Com: 0.283D+00 0.140D+00 0.101D-01 0.566D+00 Coeff-En: 0.169D+00 0.000D+00 0.000D+00 0.831D+00 Coeff: 0.275D+00 0.130D+00 0.939D-02 0.586D+00 Gap= 0.050 Goal= None Shift= 0.000 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.88D-04 MaxDP=9.06D-02 DE=-1.33D+01 OVMax= 3.23D-01 Cycle 5 Pass 0 IDiag 1: RMSU= 5.52D-04 CP: 9.87D-01 6.86D-01 2.11D-01 8.39D-01 E= -4739.71823988410 Delta-E= -0.330232092456 Rises=F Damp=F DIIS: error= 5.40D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.71823988410 IErMin= 5 ErrMin= 5.40D-03 ErrMax= 5.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-01 BMatP= 1.98D+00 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.40D-02 Coeff-Com: 0.176D+00-0.324D-02-0.169D-01 0.457D+00 0.387D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.268D+00 0.732D+00 Coeff: 0.166D+00-0.307D-02-0.160D-01 0.447D+00 0.406D+00 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=4.57D-04 MaxDP=9.23D-02 DE=-3.30D-01 OVMax= 2.58D-01 Cycle 6 Pass 0 IDiag 1: RMSU= 3.15D-04 CP: 9.88D-01 6.69D-01 2.27D-01 9.47D-01 4.32D-01 E= -4739.84529239272 Delta-E= -0.127052508618 Rises=F Damp=F DIIS: error= 3.32D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.84529239272 IErMin= 6 ErrMin= 3.32D-03 ErrMax= 3.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-01 BMatP= 6.45D-01 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.32D-02 Coeff-Com: 0.781D-01-0.132D-01-0.790D-02 0.251D+00 0.347D+00 0.346D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.337D+00 0.663D+00 Coeff: 0.755D-01-0.127D-01-0.764D-02 0.242D+00 0.346D+00 0.356D+00 Gap= 0.047 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=2.89D-04 MaxDP=4.32D-02 DE=-1.27D-01 OVMax= 2.80D-01 Cycle 7 Pass 0 IDiag 1: RMSU= 1.89D-04 CP: 9.89D-01 6.92D-01 2.37D-01 9.56D-01 6.10D-01 CP: 3.92D-01 E= -4739.90546758390 Delta-E= -0.060175191182 Rises=F Damp=F DIIS: error= 1.61D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.90546758390 IErMin= 7 ErrMin= 1.61D-03 ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-02 BMatP= 2.57D-01 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 EnCoef did 5 forward-backward iterations Coeff-Com: 0.253D-01-0.421D-02-0.445D-04 0.109D+00 0.219D+00 0.316D+00 Coeff-Com: 0.335D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.360D-01 0.285D+00 Coeff-En: 0.679D+00 Coeff: 0.249D-01-0.414D-02-0.438D-04 0.107D+00 0.216D+00 0.315D+00 Coeff: 0.341D+00 Gap= 0.044 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.69D-04 MaxDP=3.33D-02 DE=-6.02D-02 OVMax= 1.70D-01 Cycle 8 Pass 0 IDiag 1: RMSU= 9.25D-05 CP: 9.89D-01 6.99D-01 2.38D-01 9.67D-01 6.06D-01 CP: 6.76D-01 4.28D-01 E= -4739.92442955784 Delta-E= -0.018961973939 Rises=F Damp=F DIIS: error= 9.91D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.92442955784 IErMin= 8 ErrMin= 9.91D-04 ErrMax= 9.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 7.44D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.91D-03 Coeff-Com: 0.634D-02-0.147D-02 0.185D-02 0.418D-01 0.114D+00 0.191D+00 Coeff-Com: 0.310D+00 0.336D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.282D+00 0.718D+00 Coeff: 0.628D-02-0.146D-02 0.183D-02 0.414D-01 0.113D+00 0.189D+00 Coeff: 0.310D+00 0.340D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=7.20D-05 MaxDP=1.35D-02 DE=-1.90D-02 OVMax= 7.26D-02 Cycle 9 Pass 0 IDiag 1: RMSU= 3.88D-05 CP: 9.89D-01 7.04D-01 2.39D-01 9.68D-01 6.39D-01 CP: 5.95D-01 6.37D-01 6.41D-01 E= -4739.93085832847 Delta-E= -0.006428770630 Rises=F Damp=F DIIS: error= 5.07D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.93085832847 IErMin= 9 ErrMin= 5.07D-04 ErrMax= 5.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-03 BMatP= 2.12D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.07D-03 Coeff-Com: 0.148D-02-0.291D-02 0.867D-03 0.109D-01 0.343D-01 0.600D-01 Coeff-Com: 0.153D+00 0.279D+00 0.463D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.157D+00 0.843D+00 Coeff: 0.147D-02-0.289D-02 0.863D-03 0.108D-01 0.342D-01 0.597D-01 Coeff: 0.152D+00 0.279D+00 0.465D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=3.77D-05 MaxDP=8.01D-03 DE=-6.43D-03 OVMax= 1.67D-02 Cycle 10 Pass 0 IDiag 1: RMSU= 2.71D-05 CP: 9.89D-01 7.09D-01 2.44D-01 9.79D-01 6.45D-01 CP: 6.33D-01 6.43D-01 8.17D-01 1.02D+00 E= -4739.93165375430 Delta-E= -0.000795425833 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4739.93165375430 IErMin=10 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-04 BMatP= 3.01D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: 0.117D-02-0.263D-02 0.227D-03 0.366D-02 0.773D-02 0.131D-01 Coeff-Com: 0.660D-01 0.155D+00 0.346D+00 0.410D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.134D+00 0.866D+00 Coeff: 0.117D-02-0.263D-02 0.227D-03 0.365D-02 0.772D-02 0.131D-01 Coeff: 0.659D-01 0.154D+00 0.346D+00 0.411D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=3.40D-05 MaxDP=8.50D-03 DE=-7.95D-04 OVMax= 4.75D-03 Cycle 11 Pass 0 IDiag 1: RMSU= 1.56D-05 CP: 9.90D-01 7.17D-01 2.48D-01 9.91D-01 6.61D-01 CP: 6.62D-01 7.02D-01 9.00D-01 1.28D+00 1.46D+00 E= -4739.93181861202 Delta-E= -0.000164857716 Rises=F Damp=F DIIS: error= 6.72D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4739.93181861202 IErMin=11 ErrMin= 6.72D-05 ErrMax= 6.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-05 BMatP= 5.26D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.188D-02 0.546D-04 0.202D-02 0.116D-02 0.178D-02 Coeff-Com: 0.293D-01 0.776D-01 0.193D+00 0.300D+00 0.396D+00 Coeff: 0.101D-02-0.188D-02 0.546D-04 0.202D-02 0.116D-02 0.178D-02 Coeff: 0.293D-01 0.776D-01 0.193D+00 0.300D+00 0.396D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=3.14D-05 MaxDP=7.67D-03 DE=-1.65D-04 OVMax= 9.07D-04 Cycle 12 Pass 0 IDiag 1: RMSU= 7.85D-06 CP: 9.90D-01 7.23D-01 2.50D-01 9.99D-01 6.71D-01 CP: 6.91D-01 7.44D-01 1.00D+00 1.51D+00 2.09D+00 CP: 1.73D+00 E= -4739.93188740538 Delta-E= -0.000068793361 Rises=F Damp=F DIIS: error= 6.42D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4739.93188740538 IErMin=12 ErrMin= 6.42D-05 ErrMax= 6.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-05 BMatP= 8.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.828D-03-0.148D-02 0.720D-04 0.160D-02 0.488D-03 0.778D-03 Coeff-Com: 0.205D-01 0.545D-01 0.137D+00 0.224D+00 0.330D+00 0.232D+00 Coeff: 0.828D-03-0.148D-02 0.720D-04 0.160D-02 0.488D-03 0.778D-03 Coeff: 0.205D-01 0.545D-01 0.137D+00 0.224D+00 0.330D+00 0.232D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=4.04D-03 DE=-6.88D-05 OVMax= 2.86D-04 Cycle 13 Pass 0 IDiag 1: RMSU= 4.66D-06 CP: 9.90D-01 7.25D-01 2.52D-01 1.00D+00 6.74D-01 CP: 7.07D-01 7.67D-01 1.06D+00 1.66D+00 2.50D+00 CP: 2.28D+00 1.84D+00 E= -4739.93193676076 Delta-E= -0.000049355385 Rises=F Damp=F DIIS: error= 7.17D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4739.93193676076 IErMin=12 ErrMin= 6.42D-05 ErrMax= 7.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-05 BMatP= 3.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.970D-03-0.161D-02 0.971D-04 0.164D-02-0.615D-03-0.860D-03 Coeff-Com: 0.184D-01 0.516D-01 0.137D+00 0.257D+00 0.522D+00 0.126D+01 Coeff-Com: -0.125D+01 Coeff: 0.970D-03-0.161D-02 0.971D-04 0.164D-02-0.615D-03-0.860D-03 Coeff: 0.184D-01 0.516D-01 0.137D+00 0.257D+00 0.522D+00 0.126D+01 Coeff: -0.125D+01 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=5.57D-05 MaxDP=8.29D-03 DE=-4.94D-05 OVMax= 4.93D-04 Cycle 14 Pass 0 IDiag 1: RMSU= 1.22D-05 CP: 9.90D-01 7.25D-01 2.50D-01 1.00D+00 6.79D-01 CP: 6.72D-01 7.15D-01 8.92D-01 1.36D+00 1.54D+00 CP: 8.04D-01 -1.54D+00 -3.00D+00 E= -4739.93175198492 Delta-E= 0.000184775847 Rises=F Damp=F DIIS: error= 4.50D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4739.93193676076 IErMin=14 ErrMin= 4.50D-05 ErrMax= 4.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-05 BMatP= 3.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D-03-0.108D-02 0.931D-04 0.114D-02-0.106D-02-0.176D-02 Coeff-Com: 0.686D-02 0.211D-01 0.631D-01 0.142D+00 0.359D+00 0.119D+01 Coeff-Com: -0.122D+01 0.438D+00 Coeff: 0.706D-03-0.108D-02 0.931D-04 0.114D-02-0.106D-02-0.176D-02 Coeff: 0.686D-02 0.211D-01 0.631D-01 0.142D+00 0.359D+00 0.119D+01 Coeff: -0.122D+01 0.438D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=4.72D-03 DE= 1.85D-04 OVMax= 4.69D-04 Cycle 15 Pass 0 IDiag 1: RMSU= 1.17D-05 CP: 9.90D-01 7.33D-01 2.53D-01 1.01D+00 6.97D-01 CP: 6.83D-01 7.34D-01 8.95D-01 1.45D+00 1.64D+00 CP: 6.71D-01 -2.95D+00 -3.00D+00 2.06D+00 E= -4739.93164188999 Delta-E= 0.000110094927 Rises=F Damp=F DIIS: error= 4.03D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -4739.93193676076 IErMin=15 ErrMin= 4.03D-05 ErrMax= 4.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 2.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.501D-03-0.782D-03 0.704D-04 0.813D-03-0.837D-03-0.153D-02 Coeff-Com: 0.284D-02 0.980D-02 0.328D-01 0.807D-01 0.208D+00 0.738D+00 Coeff-Com: -0.717D+00 0.334D+00 0.312D+00 Coeff: 0.501D-03-0.782D-03 0.704D-04 0.813D-03-0.837D-03-0.153D-02 Coeff: 0.284D-02 0.980D-02 0.328D-01 0.807D-01 0.208D+00 0.738D+00 Coeff: -0.717D+00 0.334D+00 0.312D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.50D-05 MaxDP=6.66D-03 DE= 1.10D-04 OVMax= 1.80D-04 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Cycle 16 Pass 1 IDiag 1: E= -4739.92711707863 Delta-E= 0.004524811364 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.92711707863 IErMin= 1 ErrMin= 1.14D-03 ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-03 BMatP= 6.48D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 GapD= 0.046 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.44D-03 MaxDP=2.91D-01 DE= 4.52D-03 OVMax= 7.98D-03 Cycle 17 Pass 1 IDiag 1: RMSU= 3.31D-04 CP: 9.65D-01 E= -4739.92753710082 Delta-E= -0.000420022188 Rises=F Damp=T DIIS: error= 8.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.92753710082 IErMin= 2 ErrMin= 8.54D-04 ErrMax= 8.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-03 BMatP= 6.48D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.54D-03 Coeff-Com: -0.297D+01 0.397D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.295D+01 0.395D+01 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.08D-03 MaxDP=2.18D-01 DE=-4.20D-04 OVMax= 7.37D-03 Cycle 18 Pass 1 IDiag 1: RMSU= 3.31D-04 CP: 8.61D-01 3.00D+00 E= -4739.92865707498 Delta-E= -0.001119974164 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.92865707498 IErMin= 3 ErrMin= 1.85D-04 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-04 BMatP= 3.64D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: -0.232D+01 0.309D+01 0.227D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.232D+01 0.309D+01 0.228D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=6.43D-06 MaxDP=1.10D-03 DE=-1.12D-03 OVMax= 7.46D-03 Cycle 19 Pass 1 IDiag 1: RMSU= 6.43D-06 CP: 8.61D-01 3.00D+00 9.99D-01 E= -4739.92879235472 Delta-E= -0.000135279741 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.92879235472 IErMin= 4 ErrMin= 2.91D-05 ErrMax= 2.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 4.42D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D+01 0.225D+01 0.180D+00 0.258D+00 Coeff: -0.169D+01 0.225D+01 0.180D+00 0.258D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=4.52D-04 DE=-1.35D-04 OVMax= 2.44D-03 Cycle 20 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 8.61D-01 3.00D+00 9.99D-01 8.32D-01 E= -4739.92879717228 Delta-E= -0.000004817564 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.92879717228 IErMin= 5 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-06 BMatP= 1.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+01 0.140D+01 0.117D+00 0.232D+00 0.302D+00 Coeff: -0.105D+01 0.140D+01 0.117D+00 0.232D+00 0.302D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=6.51D-07 MaxDP=1.66D-04 DE=-4.82D-06 OVMax= 8.47D-04 Cycle 21 Pass 1 IDiag 1: RMSU= 3.95D-07 CP: 8.61D-01 3.00D+00 1.00D+00 8.75D-01 6.74D-01 E= -4739.92879809609 Delta-E= -0.000000923810 Rises=F Damp=F DIIS: error= 2.51D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.92879809609 IErMin= 6 ErrMin= 2.51D-06 ErrMax= 2.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 2.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D+00 0.530D+00 0.458D-01 0.110D+00 0.217D+00 0.495D+00 Coeff: -0.398D+00 0.530D+00 0.458D-01 0.110D+00 0.217D+00 0.495D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=2.27D-05 DE=-9.24D-07 OVMax= 1.38D-04 Cycle 22 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 8.61D-01 3.00D+00 1.00D+00 8.66D-01 7.10D-01 CP: 8.80D-01 E= -4739.92879813288 Delta-E= -0.000000036784 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.92879813288 IErMin= 7 ErrMin= 1.63D-06 ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-08 BMatP= 1.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D+00 0.158D+00 0.144D-01 0.424D-01 0.111D+00 0.381D+00 Coeff-Com: 0.411D+00 Coeff: -0.119D+00 0.158D+00 0.144D-01 0.424D-01 0.111D+00 0.381D+00 Coeff: 0.411D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=6.63D-08 MaxDP=9.82D-06 DE=-3.68D-08 OVMax= 3.20D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 4.95D-08 CP: 8.61D-01 3.00D+00 1.00D+00 8.68D-01 7.06D-01 CP: 8.86D-01 6.44D-01 E= -4739.92879814509 Delta-E= -0.000000012213 Rises=F Damp=F DIIS: error= 7.93D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.92879814509 IErMin= 8 ErrMin= 7.93D-07 ErrMax= 7.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-09 BMatP= 5.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-01 0.312D-01 0.328D-02 0.142D-01 0.509D-01 0.213D+00 Coeff-Com: 0.318D+00 0.394D+00 Coeff: -0.234D-01 0.312D-01 0.328D-02 0.142D-01 0.509D-01 0.213D+00 Coeff: 0.318D+00 0.394D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=3.32D-06 DE=-1.22D-08 OVMax= 1.02D-05 Cycle 24 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 8.61D-01 3.00D+00 1.00D+00 8.68D-01 7.07D-01 CP: 8.86D-01 6.94D-01 7.22D-01 E= -4739.92879814735 Delta-E= -0.000000002259 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.92879814735 IErMin= 9 ErrMin= 2.68D-07 ErrMax= 2.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-10 BMatP= 9.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02 0.267D-02 0.519D-03 0.465D-02 0.222D-01 0.100D+00 Coeff-Com: 0.168D+00 0.277D+00 0.426D+00 Coeff: -0.201D-02 0.267D-02 0.519D-03 0.465D-02 0.222D-01 0.100D+00 Coeff: 0.168D+00 0.277D+00 0.426D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=8.75D-09 MaxDP=1.62D-06 DE=-2.26D-09 OVMax= 3.62D-06 Cycle 25 Pass 1 IDiag 1: RMSU= 7.98D-09 CP: 8.61D-01 3.00D+00 1.00D+00 8.68D-01 7.07D-01 CP: 8.86D-01 6.92D-01 7.31D-01 8.19D-01 E= -4739.92879814815 Delta-E= -0.000000000800 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4739.92879814815 IErMin=10 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-10 BMatP= 9.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-02-0.367D-02-0.193D-03 0.116D-02 0.890D-02 0.429D-01 Coeff-Com: 0.769D-01 0.149D+00 0.327D+00 0.395D+00 Coeff: 0.275D-02-0.367D-02-0.193D-03 0.116D-02 0.890D-02 0.429D-01 Coeff: 0.769D-01 0.149D+00 0.327D+00 0.395D+00 Gap= 0.046 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=4.77D-09 MaxDP=8.75D-07 DE=-8.00D-10 OVMax= 2.92D-06 SCF Done: E(UB97D) = -4739.92879815 A.U. after 25 cycles NFock= 25 Conv=0.48D-08 -V/T= 2.0031 = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 = 0.000000000000E+00 KE= 4.725176942622D+03 PE=-4.516770351256D+04 EE= 1.867969036367D+04 Annihilation of the first spin contaminant: S**2 before annihilation -0.0000, after 0.0000 Leave Link 502 at Mon Aug 1 16:22:52 2016, MaxMem= 2147483648 cpu: 28689.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. Hyperfine terms turned off by default for NAtoms > 100. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.25430 -76.25335 -76.24419 -76.24234 -65.36723 Alpha occ. eigenvalues -- -65.35934 -9.91082 -9.90889 -9.90835 -9.90680 Alpha occ. eigenvalues -- -9.90635 -9.90571 -9.90564 -9.90538 -9.90451 Alpha occ. eigenvalues -- -9.90446 -9.90400 -9.90395 -9.90310 -9.90310 Alpha occ. eigenvalues -- -9.90245 -9.90235 -9.90226 -9.90217 -9.90185 Alpha occ. eigenvalues -- -9.90139 -9.90070 -9.90045 -9.90044 -9.90031 Alpha occ. eigenvalues -- -9.89994 -9.89963 -9.89914 -9.89883 -9.89877 Alpha occ. eigenvalues -- -9.89874 -9.89838 -9.89785 -9.89519 -9.89467 Alpha occ. eigenvalues -- -9.89301 -9.89290 -9.89206 -9.89199 -9.89133 Alpha occ. eigenvalues -- -9.88977 -9.88934 -9.88756 -9.88731 -9.88683 Alpha occ. eigenvalues -- -9.88676 -9.88668 -9.88647 -9.88592 -9.88556 Alpha occ. eigenvalues -- -9.88517 -9.88507 -9.88506 -9.88493 -9.88484 Alpha occ. eigenvalues -- -9.88449 -9.88447 -9.88385 -9.88370 -9.88336 Alpha occ. eigenvalues -- -9.88327 -9.88323 -9.88275 -9.88263 -9.88246 Alpha occ. eigenvalues -- -9.88181 -9.88178 -9.87997 -9.87987 -9.87873 Alpha occ. eigenvalues -- -9.87597 -9.87484 -9.87416 -6.32802 -6.32710 Alpha occ. eigenvalues -- -6.31745 -6.31617 -5.07668 -5.06854 -4.55218 Alpha occ. eigenvalues -- -4.55163 -4.55122 -4.55080 -4.54751 -4.54650 Alpha occ. eigenvalues -- -4.54175 -4.54126 -4.54054 -4.54000 -4.53660 Alpha occ. eigenvalues -- -4.53510 -3.49346 -3.49168 -3.49037 -3.48507 Alpha occ. eigenvalues -- -3.48349 -3.48248 -0.78408 -0.78170 -0.77902 Alpha occ. eigenvalues -- -0.77741 -0.77655 -0.77580 -0.77394 -0.77138 Alpha occ. eigenvalues -- -0.71297 -0.71147 -0.70917 -0.70847 -0.70670 Alpha occ. eigenvalues -- -0.70612 -0.70436 -0.70332 -0.70249 -0.70213 Alpha occ. eigenvalues -- -0.70095 -0.70055 -0.69979 -0.69759 -0.69722 Alpha occ. eigenvalues -- -0.69578 -0.63361 -0.63230 -0.63058 -0.62918 Alpha occ. eigenvalues -- -0.62887 -0.62728 -0.62626 -0.62548 -0.62512 Alpha occ. eigenvalues -- -0.62368 -0.62242 -0.62003 -0.61058 -0.60936 Alpha occ. eigenvalues -- -0.60846 -0.60662 -0.60655 -0.60519 -0.60467 Alpha occ. eigenvalues -- -0.60379 -0.60299 -0.60246 -0.60110 -0.59711 Alpha occ. eigenvalues -- -0.55704 -0.54755 -0.54359 -0.53822 -0.51447 Alpha occ. eigenvalues -- -0.51206 -0.50918 -0.50867 -0.50795 -0.50743 Alpha occ. eigenvalues -- -0.50628 -0.50538 -0.50528 -0.50337 -0.50300 Alpha occ. eigenvalues -- -0.50094 -0.49581 -0.48669 -0.48323 -0.47947 Alpha occ. eigenvalues -- -0.45441 -0.43354 -0.43234 -0.43175 -0.42898 Alpha occ. eigenvalues -- -0.42842 -0.42709 -0.42411 -0.42289 -0.42215 Alpha occ. eigenvalues -- -0.42086 -0.41978 -0.41715 -0.41241 -0.40451 Alpha occ. eigenvalues -- -0.40064 -0.39242 -0.39018 -0.38775 -0.38529 Alpha occ. eigenvalues -- -0.38310 -0.38103 -0.37804 -0.37747 -0.37668 Alpha occ. eigenvalues -- -0.37515 -0.37425 -0.37402 -0.37305 -0.37237 Alpha occ. eigenvalues -- -0.37004 -0.36974 -0.36860 -0.36700 -0.36631 Alpha occ. eigenvalues -- -0.36520 -0.36449 -0.36357 -0.36259 -0.36198 Alpha occ. eigenvalues -- -0.36180 -0.36016 -0.35928 -0.35733 -0.35645 Alpha occ. eigenvalues -- -0.35542 -0.35396 -0.35319 -0.35249 -0.35201 Alpha occ. eigenvalues -- -0.35108 -0.35071 -0.35010 -0.34976 -0.34872 Alpha occ. eigenvalues -- -0.34797 -0.34769 -0.34706 -0.34664 -0.34631 Alpha occ. eigenvalues -- -0.34565 -0.34491 -0.34387 -0.34376 -0.34299 Alpha occ. eigenvalues -- -0.34216 -0.34147 -0.34130 -0.34046 -0.33937 Alpha occ. eigenvalues -- -0.33908 -0.33835 -0.33770 -0.33549 -0.33121 Alpha occ. eigenvalues -- -0.32977 -0.32557 -0.32444 -0.32049 -0.31739 Alpha occ. eigenvalues -- -0.31580 -0.31473 -0.31445 -0.31377 -0.31225 Alpha occ. eigenvalues -- -0.31058 -0.30938 -0.30552 -0.30416 -0.30018 Alpha occ. eigenvalues -- -0.29631 -0.29425 -0.29338 -0.29267 -0.28979 Alpha occ. eigenvalues -- -0.28934 -0.28865 -0.28809 -0.28721 -0.28627 Alpha occ. eigenvalues -- -0.28616 -0.28536 -0.28345 -0.28295 -0.27967 Alpha occ. eigenvalues -- -0.27635 -0.27377 -0.27337 -0.26965 -0.26790 Alpha occ. eigenvalues -- -0.26642 -0.26109 -0.24686 -0.22678 -0.21832 Alpha occ. eigenvalues -- -0.21582 -0.21030 -0.20950 -0.20799 -0.20631 Alpha occ. eigenvalues -- -0.20521 -0.20383 -0.20253 -0.20129 -0.20055 Alpha occ. eigenvalues -- -0.20003 -0.19833 -0.19736 -0.19334 -0.19043 Alpha occ. eigenvalues -- -0.17229 -0.16611 -0.15991 -0.13959 Alpha virt. eigenvalues -- -0.09326 -0.04833 -0.04447 -0.04150 -0.03905 Alpha virt. eigenvalues -- -0.03718 -0.03449 -0.03122 -0.02988 -0.02709 Alpha virt. eigenvalues -- -0.02602 -0.02457 -0.02271 -0.02024 -0.01986 Alpha virt. eigenvalues -- -0.01726 -0.01550 -0.01212 -0.00449 0.00206 Alpha virt. eigenvalues -- 0.00929 0.02205 0.02299 0.02696 0.02886 Alpha virt. eigenvalues -- 0.03140 0.03486 0.03831 0.04117 0.04255 Alpha virt. eigenvalues -- 0.04520 0.04628 0.04719 0.04786 0.04878 Alpha virt. eigenvalues -- 0.05262 0.05305 0.05583 0.05660 0.05910 Alpha virt. eigenvalues -- 0.05948 0.06109 0.06352 0.06418 0.06537 Alpha virt. eigenvalues -- 0.06733 0.07053 0.07187 0.07245 0.07426 Alpha virt. eigenvalues -- 0.07477 0.07677 0.07797 0.07966 0.08187 Alpha virt. eigenvalues -- 0.08225 0.08285 0.08392 0.08552 0.08592 Alpha virt. eigenvalues -- 0.08865 0.08935 0.09177 0.09240 0.09456 Alpha virt. eigenvalues -- 0.09701 0.09873 0.09985 0.10120 0.10235 Alpha virt. eigenvalues -- 0.10300 0.10488 0.10629 0.10750 0.10898 Alpha virt. eigenvalues -- 0.10934 0.11031 0.11163 0.11333 0.11522 Alpha virt. eigenvalues -- 0.11670 0.11820 0.12022 0.12068 0.12171 Alpha virt. eigenvalues -- 0.12262 0.12296 0.12417 0.12474 0.12680 Alpha virt. eigenvalues -- 0.12907 0.13133 0.13176 0.13186 0.13326 Alpha virt. eigenvalues -- 0.13443 0.13680 0.13782 0.13875 0.14003 Alpha virt. eigenvalues -- 0.14136 0.14433 0.14523 0.14675 0.14889 Alpha virt. eigenvalues -- 0.14950 0.15137 0.15190 0.15229 0.15629 Alpha virt. eigenvalues -- 0.15794 0.16266 0.16369 0.16501 0.16662 Alpha virt. eigenvalues -- 0.16748 0.17000 0.17112 0.17345 0.17556 Alpha virt. eigenvalues -- 0.17619 0.17920 0.18113 0.18342 0.18365 Alpha virt. eigenvalues -- 0.18549 0.18689 0.18852 0.19115 0.19398 Alpha virt. eigenvalues -- 0.19582 0.19763 0.19869 0.20030 0.20261 Alpha virt. eigenvalues -- 0.20411 0.20552 0.20637 0.20739 0.20845 Alpha virt. eigenvalues -- 0.20973 0.21234 0.21293 0.21356 0.21653 Alpha virt. eigenvalues -- 0.21846 0.21998 0.22150 0.22416 0.22516 Alpha virt. eigenvalues -- 0.22559 0.22757 0.23205 0.23332 0.23446 Alpha virt. eigenvalues -- 0.23688 0.23831 0.24082 0.24266 0.24449 Alpha virt. eigenvalues -- 0.24685 0.24764 0.24882 0.25020 0.25277 Alpha virt. eigenvalues -- 0.25522 0.25594 0.25849 0.26040 0.26243 Alpha virt. eigenvalues -- 0.26508 0.26538 0.26779 0.26830 0.26913 Alpha virt. eigenvalues -- 0.27051 0.27198 0.27266 0.27365 0.27498 Alpha virt. eigenvalues -- 0.27758 0.27837 0.27869 0.27922 0.28139 Alpha virt. eigenvalues -- 0.28302 0.28372 0.28573 0.28635 0.28736 Alpha virt. eigenvalues -- 0.28924 0.28969 0.29053 0.29268 0.29322 Alpha virt. eigenvalues -- 0.29393 0.29576 0.29693 0.29771 0.29850 Alpha virt. eigenvalues -- 0.29938 0.29985 0.30197 0.30306 0.30365 Alpha virt. eigenvalues -- 0.30467 0.30494 0.30673 0.30783 0.30911 Alpha virt. eigenvalues -- 0.30951 0.31099 0.31303 0.31362 0.31580 Alpha virt. eigenvalues -- 0.31733 0.31800 0.31851 0.32018 0.32185 Alpha virt. eigenvalues -- 0.32304 0.32475 0.32652 0.32718 0.32861 Alpha virt. eigenvalues -- 0.32935 0.33016 0.33196 0.33410 0.33566 Alpha virt. eigenvalues -- 0.33671 0.33855 0.34050 0.34185 0.34396 Alpha virt. eigenvalues -- 0.34588 0.34678 0.34855 0.35049 0.35230 Alpha virt. eigenvalues -- 0.35493 0.35685 0.35829 0.36020 0.36189 Alpha virt. eigenvalues -- 0.36374 0.36631 0.36897 0.37025 0.37192 Alpha virt. eigenvalues -- 0.37308 0.37538 0.37817 0.37854 0.38162 Alpha virt. eigenvalues -- 0.38210 0.38275 0.38484 0.38789 0.38921 Alpha virt. eigenvalues -- 0.39221 0.39332 0.39429 0.39572 0.39689 Alpha virt. eigenvalues -- 0.39789 0.40075 0.40150 0.40354 0.40477 Alpha virt. eigenvalues -- 0.40734 0.40830 0.40862 0.41062 0.41126 Alpha virt. eigenvalues -- 0.41290 0.41338 0.41630 0.41722 0.42031 Alpha virt. eigenvalues -- 0.42106 0.42177 0.42347 0.42473 0.42659 Alpha virt. eigenvalues -- 0.42701 0.42863 0.43004 0.43258 0.43363 Alpha virt. eigenvalues -- 0.43699 0.43747 0.43923 0.44079 0.44185 Alpha virt. eigenvalues -- 0.44309 0.44423 0.44711 0.44892 0.45049 Alpha virt. eigenvalues -- 0.45067 0.45280 0.45428 0.45578 0.45719 Alpha virt. eigenvalues -- 0.45816 0.45988 0.46129 0.46316 0.46473 Alpha virt. eigenvalues -- 0.46516 0.46749 0.46990 0.47130 0.47193 Alpha virt. eigenvalues -- 0.47222 0.47516 0.47631 0.47661 0.47982 Alpha virt. eigenvalues -- 0.48038 0.48135 0.48309 0.48505 0.48603 Alpha virt. eigenvalues -- 0.48865 0.48911 0.49127 0.49302 0.49381 Alpha virt. eigenvalues -- 0.49538 0.49697 0.49781 0.50072 0.50123 Alpha virt. eigenvalues -- 0.50215 0.50400 0.50501 0.50589 0.50708 Alpha virt. eigenvalues -- 0.50842 0.50996 0.51099 0.51211 0.51381 Alpha virt. eigenvalues -- 0.51460 0.51504 0.51644 0.51761 0.51938 Alpha virt. eigenvalues -- 0.52030 0.52083 0.52100 0.52270 0.52555 Alpha virt. eigenvalues -- 0.52636 0.52679 0.52781 0.52883 0.52944 Alpha virt. eigenvalues -- 0.53073 0.53208 0.53297 0.53477 0.53556 Alpha virt. eigenvalues -- 0.53651 0.53811 0.53821 0.54038 0.54132 Alpha virt. eigenvalues -- 0.54214 0.54341 0.54510 0.54635 0.54785 Alpha virt. eigenvalues -- 0.54847 0.55024 0.55136 0.55281 0.55379 Alpha virt. eigenvalues -- 0.55488 0.55668 0.55762 0.55834 0.55878 Alpha virt. eigenvalues -- 0.55914 0.56106 0.56193 0.56393 0.56427 Alpha virt. eigenvalues -- 0.56510 0.56692 0.56768 0.56936 0.56996 Alpha virt. eigenvalues -- 0.57179 0.57261 0.57357 0.57513 0.57594 Alpha virt. eigenvalues -- 0.57654 0.57780 0.57882 0.57995 0.58144 Alpha virt. eigenvalues -- 0.58284 0.58469 0.58715 0.58788 0.58884 Alpha virt. eigenvalues -- 0.59138 0.59208 0.59361 0.59392 0.59705 Alpha virt. eigenvalues -- 0.59854 0.59940 0.60054 0.60131 0.60272 Alpha virt. eigenvalues -- 0.60417 0.60564 0.60698 0.60804 0.60870 Alpha virt. eigenvalues -- 0.61067 0.61287 0.61301 0.61398 0.61481 Alpha virt. eigenvalues -- 0.61591 0.61795 0.61905 0.61936 0.62020 Alpha virt. eigenvalues -- 0.62227 0.62330 0.62421 0.62488 0.62619 Alpha virt. eigenvalues -- 0.62958 0.62994 0.63103 0.63218 0.63461 Alpha virt. eigenvalues -- 0.63482 0.63596 0.63775 0.63900 0.63998 Alpha virt. eigenvalues -- 0.64061 0.64187 0.64304 0.64636 0.64707 Alpha virt. eigenvalues -- 0.64862 0.65034 0.65297 0.65331 0.65575 Alpha virt. eigenvalues -- 0.65650 0.65872 0.66061 0.66247 0.66368 Alpha virt. eigenvalues -- 0.66536 0.66694 0.66971 0.67089 0.67281 Alpha virt. eigenvalues -- 0.67413 0.67563 0.67601 0.67856 0.67980 Alpha virt. eigenvalues -- 0.68089 0.68333 0.68507 0.68693 0.68807 Alpha virt. eigenvalues -- 0.68975 0.69108 0.69247 0.69435 0.69671 Alpha virt. eigenvalues -- 0.69715 0.69816 0.69969 0.70209 0.70353 Alpha virt. eigenvalues -- 0.70403 0.70503 0.70601 0.70997 0.71100 Alpha virt. eigenvalues -- 0.71320 0.71467 0.71546 0.71717 0.71814 Alpha virt. eigenvalues -- 0.72010 0.72226 0.72270 0.72430 0.72623 Alpha virt. eigenvalues -- 0.72776 0.72836 0.73165 0.73199 0.73319 Alpha virt. eigenvalues -- 0.73607 0.73731 0.73846 0.73956 0.74161 Alpha virt. eigenvalues -- 0.74282 0.74453 0.74736 0.74868 0.75049 Alpha virt. eigenvalues -- 0.75115 0.75273 0.75316 0.75535 0.75848 Alpha virt. eigenvalues -- 0.75890 0.76248 0.76323 0.76584 0.76744 Alpha virt. eigenvalues -- 0.76780 0.76945 0.77037 0.77220 0.77503 Alpha virt. eigenvalues -- 0.77580 0.77719 0.77836 0.78019 0.78146 Alpha virt. eigenvalues -- 0.78347 0.78418 0.78499 0.78693 0.78807 Alpha virt. eigenvalues -- 0.79005 0.79162 0.79503 0.79890 0.79989 Alpha virt. eigenvalues -- 0.80050 0.80149 0.80412 0.80558 0.80715 Alpha virt. eigenvalues -- 0.80924 0.80999 0.81244 0.81420 0.81481 Alpha virt. eigenvalues -- 0.81883 0.82056 0.82189 0.82437 0.82580 Alpha virt. eigenvalues -- 0.82626 0.82817 0.82857 0.83121 0.83408 Alpha virt. eigenvalues -- 0.83780 0.83880 0.83923 0.84082 0.84164 Alpha virt. eigenvalues -- 0.84367 0.84602 0.84709 0.84746 0.85126 Alpha virt. eigenvalues -- 0.85284 0.85425 0.85658 0.85910 0.86110 Alpha virt. eigenvalues -- 0.86145 0.86368 0.86656 0.86948 0.87016 Alpha virt. eigenvalues -- 0.87183 0.87322 0.87611 0.87877 0.88078 Alpha virt. eigenvalues -- 0.88192 0.88303 0.88608 0.88762 0.88849 Alpha virt. eigenvalues -- 0.88977 0.89103 0.89505 0.89625 0.89775 Alpha virt. eigenvalues -- 0.89981 0.90183 0.90384 0.90510 0.90710 Alpha virt. eigenvalues -- 0.90985 0.91128 0.91422 0.91635 0.91909 Alpha virt. eigenvalues -- 0.92154 0.92418 0.92531 0.92686 0.92737 Alpha virt. eigenvalues -- 0.92973 0.93056 0.93116 0.93454 0.93649 Alpha virt. eigenvalues -- 0.93912 0.94108 0.94357 0.94434 0.94704 Alpha virt. eigenvalues -- 0.94757 0.94785 0.95192 0.95386 0.95656 Alpha virt. eigenvalues -- 0.95746 0.95894 0.96223 0.96284 0.96399 Alpha virt. eigenvalues -- 0.96693 0.96704 0.96957 0.97123 0.97371 Alpha virt. eigenvalues -- 0.97382 0.97584 0.97733 0.97753 0.97871 Alpha virt. eigenvalues -- 0.97960 0.98110 0.98334 0.98596 0.98655 Alpha virt. eigenvalues -- 0.98677 0.98751 0.99263 0.99556 0.99646 Alpha virt. eigenvalues -- 0.99736 0.99996 1.00110 1.00148 1.00255 Alpha virt. eigenvalues -- 1.00470 1.00904 1.00967 1.01120 1.01186 Alpha virt. eigenvalues -- 1.01360 1.01706 1.01793 1.01894 1.02098 Alpha virt. eigenvalues -- 1.02137 1.02349 1.02733 1.02963 1.03141 Alpha virt. eigenvalues -- 1.03367 1.03517 1.03722 1.03791 1.04127 Alpha virt. eigenvalues -- 1.04452 1.04476 1.04879 1.05007 1.05130 Alpha virt. eigenvalues -- 1.05408 1.05479 1.05809 1.05987 1.06351 Alpha virt. eigenvalues -- 1.06475 1.06604 1.06794 1.07021 1.07164 Alpha virt. eigenvalues -- 1.07347 1.07514 1.07668 1.07710 1.07947 Alpha virt. eigenvalues -- 1.08156 1.08480 1.08651 1.08809 1.09114 Alpha virt. eigenvalues -- 1.09368 1.09503 1.09733 1.09792 1.10194 Alpha virt. eigenvalues -- 1.10274 1.10558 1.10685 1.10915 1.11177 Alpha virt. eigenvalues -- 1.11256 1.11748 1.11844 1.12157 1.12415 Alpha virt. eigenvalues -- 1.12625 1.12799 1.13118 1.13239 1.13401 Alpha virt. eigenvalues -- 1.13648 1.14000 1.14085 1.14189 1.14489 Alpha virt. eigenvalues -- 1.14752 1.14920 1.15227 1.15309 1.15420 Alpha virt. eigenvalues -- 1.15564 1.15680 1.15806 1.16095 1.16124 Alpha virt. eigenvalues -- 1.16408 1.16632 1.16889 1.16990 1.17135 Alpha virt. eigenvalues -- 1.17193 1.17342 1.17448 1.17614 1.17864 Alpha virt. eigenvalues -- 1.17882 1.18102 1.18148 1.18340 1.18493 Alpha virt. eigenvalues -- 1.18513 1.18788 1.19061 1.19085 1.19247 Alpha virt. eigenvalues -- 1.19321 1.19545 1.19651 1.19896 1.20157 Alpha virt. eigenvalues -- 1.20216 1.20452 1.20560 1.20816 1.20881 Alpha virt. eigenvalues -- 1.21123 1.21376 1.21543 1.21592 1.21740 Alpha virt. eigenvalues -- 1.21900 1.21983 1.22146 1.22510 1.22600 Alpha virt. eigenvalues -- 1.22751 1.23164 1.23243 1.23306 1.23516 Alpha virt. eigenvalues -- 1.23564 1.23898 1.24293 1.24432 1.24507 Alpha virt. eigenvalues -- 1.24592 1.24841 1.25263 1.25301 1.25482 Alpha virt. eigenvalues -- 1.25592 1.25938 1.26040 1.26275 1.26548 Alpha virt. eigenvalues -- 1.26656 1.26844 1.27048 1.27112 1.27300 Alpha virt. eigenvalues -- 1.27563 1.27671 1.27897 1.27999 1.28140 Alpha virt. eigenvalues -- 1.28508 1.28845 1.28886 1.29172 1.29374 Alpha virt. eigenvalues -- 1.29475 1.29655 1.29852 1.29940 1.30431 Alpha virt. eigenvalues -- 1.30571 1.30611 1.30820 1.30942 1.31056 Alpha virt. eigenvalues -- 1.31362 1.31572 1.31645 1.31782 1.31832 Alpha virt. eigenvalues -- 1.32267 1.32469 1.32691 1.32929 1.33104 Alpha virt. eigenvalues -- 1.33436 1.33740 1.33806 1.33963 1.34055 Alpha virt. eigenvalues -- 1.34295 1.34456 1.34538 1.34949 1.35229 Alpha virt. eigenvalues -- 1.35344 1.35432 1.35559 1.35723 1.36037 Alpha virt. eigenvalues -- 1.36319 1.36509 1.36836 1.36977 1.37143 Alpha virt. eigenvalues -- 1.37300 1.37544 1.37641 1.37994 1.38105 Alpha virt. eigenvalues -- 1.38361 1.38471 1.38621 1.38752 1.39060 Alpha virt. eigenvalues -- 1.39266 1.39287 1.39712 1.39949 1.40065 Alpha virt. eigenvalues -- 1.40302 1.40556 1.40600 1.40807 1.40931 Alpha virt. eigenvalues -- 1.41168 1.41632 1.41666 1.41872 1.42118 Alpha virt. eigenvalues -- 1.42251 1.42409 1.42644 1.42801 1.43142 Alpha virt. eigenvalues -- 1.43250 1.43647 1.43886 1.44025 1.44221 Alpha virt. eigenvalues -- 1.44478 1.44510 1.44669 1.45029 1.45134 Alpha virt. eigenvalues -- 1.45442 1.45852 1.45950 1.46038 1.46378 Alpha virt. eigenvalues -- 1.46676 1.46782 1.47014 1.47354 1.47376 Alpha virt. eigenvalues -- 1.47528 1.48432 1.48501 1.49091 1.49272 Alpha virt. eigenvalues -- 1.49620 1.49766 1.50040 1.50478 1.50747 Alpha virt. eigenvalues -- 1.51188 1.51463 1.51775 1.52225 1.52514 Alpha virt. eigenvalues -- 1.52889 1.53240 1.53670 1.54117 1.54549 Alpha virt. eigenvalues -- 1.54934 1.54990 1.55660 1.56046 1.56190 Alpha virt. eigenvalues -- 1.56506 1.56661 1.56866 1.57262 1.57795 Alpha virt. eigenvalues -- 1.58589 1.58961 1.59166 1.59895 1.60236 Alpha virt. eigenvalues -- 1.60472 1.60748 1.61045 1.61312 1.61465 Alpha virt. eigenvalues -- 1.61639 1.61901 1.62155 1.62190 1.62488 Alpha virt. eigenvalues -- 1.62964 1.63018 1.63264 1.63644 1.63719 Alpha virt. eigenvalues -- 1.63959 1.64390 1.64447 1.64551 1.65092 Alpha virt. eigenvalues -- 1.65355 1.65598 1.65830 1.66157 1.66470 Alpha virt. eigenvalues -- 1.66672 1.67154 1.67364 1.67562 1.68051 Alpha virt. eigenvalues -- 1.68116 1.68456 1.68634 1.68791 1.68979 Alpha virt. eigenvalues -- 1.69515 1.69805 1.70192 1.70460 1.70696 Alpha virt. eigenvalues -- 1.71033 1.71431 1.72066 1.72267 1.72603 Alpha virt. eigenvalues -- 1.72808 1.72960 1.73175 1.73481 1.73605 Alpha virt. eigenvalues -- 1.73639 1.74125 1.74170 1.74545 1.74875 Alpha virt. eigenvalues -- 1.75110 1.75276 1.75750 1.75888 1.76033 Alpha virt. eigenvalues -- 1.76138 1.76251 1.76633 1.76882 1.77008 Alpha virt. eigenvalues -- 1.77141 1.77550 1.77707 1.77818 1.77975 Alpha virt. eigenvalues -- 1.78375 1.78413 1.78700 1.78933 1.79115 Alpha virt. eigenvalues -- 1.79351 1.79523 1.79691 1.80093 1.80687 Alpha virt. eigenvalues -- 1.80774 1.80926 1.81166 1.81489 1.81835 Alpha virt. eigenvalues -- 1.82058 1.82303 1.82657 1.82747 1.83093 Alpha virt. eigenvalues -- 1.83367 1.83514 1.83624 1.83644 1.84083 Alpha virt. eigenvalues -- 1.84368 1.84841 1.84884 1.85080 1.85498 Alpha virt. eigenvalues -- 1.85635 1.85897 1.86017 1.86260 1.86346 Alpha virt. eigenvalues -- 1.86677 1.86780 1.87027 1.87548 1.87793 Alpha virt. eigenvalues -- 1.87843 1.88199 1.88244 1.88436 1.88630 Alpha virt. eigenvalues -- 1.88933 1.89101 1.89208 1.89307 1.89508 Alpha virt. eigenvalues -- 1.89686 1.89900 1.90043 1.90215 1.90659 Alpha virt. eigenvalues -- 1.91011 1.91136 1.91235 1.91433 1.91589 Alpha virt. eigenvalues -- 1.92036 1.92151 1.92257 1.92622 1.92940 Alpha virt. eigenvalues -- 1.93059 1.93642 1.93736 1.93908 1.94338 Alpha virt. eigenvalues -- 1.94599 1.94839 1.95061 1.95330 1.95515 Alpha virt. eigenvalues -- 1.96032 1.96246 1.96525 1.96673 1.96849 Alpha virt. eigenvalues -- 1.97138 1.97526 1.97948 1.98500 1.98661 Alpha virt. eigenvalues -- 1.99260 1.99679 1.99956 2.00069 2.00727 Alpha virt. eigenvalues -- 2.01394 2.01587 2.02051 2.02520 2.02746 Alpha virt. eigenvalues -- 2.03643 2.04073 2.04475 2.05284 2.05468 Alpha virt. eigenvalues -- 2.05616 2.06646 2.06940 2.07687 2.08163 Alpha virt. eigenvalues -- 2.08445 2.09842 2.10016 2.10320 2.10730 Alpha virt. eigenvalues -- 2.11258 2.11379 2.11444 2.11817 2.11945 Alpha virt. eigenvalues -- 2.12322 2.12769 2.12893 2.13094 2.13295 Alpha virt. eigenvalues -- 2.13458 2.13658 2.14226 2.14313 2.14437 Alpha virt. eigenvalues -- 2.14623 2.14756 2.14981 2.15088 2.15344 Alpha virt. eigenvalues -- 2.15515 2.15661 2.15882 2.16285 2.16356 Alpha virt. eigenvalues -- 2.16425 2.16533 2.16979 2.17115 2.17573 Alpha virt. eigenvalues -- 2.17854 2.17980 2.18096 2.18406 2.18546 Alpha virt. eigenvalues -- 2.18959 2.19281 2.19402 2.19793 2.19820 Alpha virt. eigenvalues -- 2.20006 2.20083 2.20366 2.20620 2.21019 Alpha virt. eigenvalues -- 2.21042 2.21178 2.21379 2.21731 2.21872 Alpha virt. eigenvalues -- 2.22348 2.22482 2.22606 2.23001 2.23299 Alpha virt. eigenvalues -- 2.23627 2.23732 2.24161 2.24406 2.24664 Alpha virt. eigenvalues -- 2.24851 2.25236 2.25355 2.25558 2.25921 Alpha virt. eigenvalues -- 2.26086 2.26244 2.26463 2.26987 2.27067 Alpha virt. eigenvalues -- 2.27161 2.27212 2.27353 2.27664 2.27696 Alpha virt. eigenvalues -- 2.28092 2.28237 2.28320 2.28575 2.28715 Alpha virt. eigenvalues -- 2.28846 2.29012 2.29200 2.29397 2.29634 Alpha virt. eigenvalues -- 2.29794 2.30039 2.30348 2.30642 2.30678 Alpha virt. eigenvalues -- 2.30961 2.31261 2.31404 2.31667 2.31811 Alpha virt. eigenvalues -- 2.31927 2.32252 2.32289 2.32577 2.33276 Alpha virt. eigenvalues -- 2.33430 2.33778 2.34066 2.34161 2.34311 Alpha virt. eigenvalues -- 2.35019 2.35285 2.35350 2.35564 2.35656 Alpha virt. eigenvalues -- 2.35986 2.36258 2.36361 2.36862 2.37163 Alpha virt. eigenvalues -- 2.37465 2.37754 2.37883 2.37992 2.38118 Alpha virt. eigenvalues -- 2.38326 2.38506 2.38812 2.38998 2.39391 Alpha virt. eigenvalues -- 2.39808 2.39842 2.39938 2.40053 2.40202 Alpha virt. eigenvalues -- 2.40410 2.40685 2.40945 2.41438 2.41858 Alpha virt. eigenvalues -- 2.41953 2.42267 2.42979 2.43234 2.43689 Alpha virt. eigenvalues -- 2.43854 2.44316 2.44609 2.45105 2.45400 Alpha virt. eigenvalues -- 2.45929 2.46046 2.46307 2.46713 2.47423 Alpha virt. eigenvalues -- 2.47660 2.47913 2.48426 2.48884 2.48958 Alpha virt. eigenvalues -- 2.49210 2.49330 2.49884 2.50327 2.50469 Alpha virt. eigenvalues -- 2.50739 2.51241 2.51405 2.51493 2.51780 Alpha virt. eigenvalues -- 2.52266 2.52413 2.53027 2.53152 2.53387 Alpha virt. eigenvalues -- 2.53522 2.53778 2.54177 2.54452 2.54804 Alpha virt. eigenvalues -- 2.55202 2.55339 2.55808 2.56110 2.56439 Alpha virt. eigenvalues -- 2.56708 2.57068 2.57174 2.57756 2.58054 Alpha virt. eigenvalues -- 2.58520 2.58618 2.59231 2.59495 2.59706 Alpha virt. eigenvalues -- 2.60122 2.60467 2.61170 2.61416 2.61670 Alpha virt. eigenvalues -- 2.62027 2.62299 2.62489 2.62546 2.62832 Alpha virt. eigenvalues -- 2.63144 2.63543 2.64061 2.64295 2.65402 Alpha virt. eigenvalues -- 2.65609 2.66406 2.66916 2.67221 2.67881 Alpha virt. eigenvalues -- 2.68068 2.68404 2.68565 2.69082 2.69250 Alpha virt. eigenvalues -- 2.69764 2.70047 2.70174 2.70605 2.70928 Alpha virt. eigenvalues -- 2.71202 2.71389 2.71686 2.72263 2.72378 Alpha virt. eigenvalues -- 2.72612 2.73088 2.73406 2.73697 2.74338 Alpha virt. eigenvalues -- 2.74771 2.75378 2.76149 2.76500 2.76535 Alpha virt. eigenvalues -- 2.76886 2.77295 2.77802 2.78469 2.78547 Alpha virt. eigenvalues -- 2.78759 2.79239 2.79695 2.80118 2.80511 Alpha virt. eigenvalues -- 2.80692 2.81071 2.81315 2.81780 2.81963 Alpha virt. eigenvalues -- 2.82304 2.82799 2.82950 2.83490 2.83825 Alpha virt. eigenvalues -- 2.83905 2.84257 2.84617 2.85332 2.85661 Alpha virt. eigenvalues -- 2.86201 2.86426 2.86554 2.86933 2.87137 Alpha virt. eigenvalues -- 2.87271 2.87604 2.87986 2.88284 2.88695 Alpha virt. eigenvalues -- 2.88863 2.89246 2.89348 2.89636 2.90007 Alpha virt. eigenvalues -- 2.90875 2.91107 2.91174 2.91570 2.91932 Alpha virt. eigenvalues -- 2.92394 2.92627 2.92893 2.93111 2.93560 Alpha virt. eigenvalues -- 2.94052 2.94337 2.94566 2.94689 2.95041 Alpha virt. eigenvalues -- 2.95493 2.95701 2.96089 2.96566 2.97022 Alpha virt. eigenvalues -- 2.97585 2.98258 2.98541 2.99295 2.99394 Alpha virt. eigenvalues -- 2.99704 3.00103 3.00794 3.01105 3.01579 Alpha virt. eigenvalues -- 3.01865 3.02136 3.02357 3.02692 3.02987 Alpha virt. eigenvalues -- 3.03362 3.03778 3.04173 3.04412 3.04729 Alpha virt. eigenvalues -- 3.05158 3.05511 3.05676 3.05896 3.06082 Alpha virt. eigenvalues -- 3.06410 3.06747 3.06884 3.07346 3.07560 Alpha virt. eigenvalues -- 3.07960 3.08213 3.08376 3.08584 3.08848 Alpha virt. eigenvalues -- 3.08937 3.09206 3.09305 3.09834 3.09871 Alpha virt. eigenvalues -- 3.10124 3.10234 3.10564 3.10620 3.10866 Alpha virt. eigenvalues -- 3.10975 3.11195 3.11382 3.11573 3.11635 Alpha virt. eigenvalues -- 3.11826 3.12162 3.12474 3.12672 3.12803 Alpha virt. eigenvalues -- 3.13119 3.13349 3.13471 3.13736 3.13782 Alpha virt. eigenvalues -- 3.14191 3.14439 3.14771 3.15023 3.15267 Alpha virt. eigenvalues -- 3.15461 3.16048 3.16184 3.16344 3.16560 Alpha virt. eigenvalues -- 3.16666 3.16816 3.16997 3.17500 3.17704 Alpha virt. eigenvalues -- 3.17970 3.18086 3.18146 3.18351 3.18683 Alpha virt. eigenvalues -- 3.19324 3.19452 3.19657 3.19758 3.19954 Alpha virt. eigenvalues -- 3.20309 3.20381 3.20867 3.20974 3.20998 Alpha virt. eigenvalues -- 3.21510 3.21755 3.22085 3.22155 3.22410 Alpha virt. eigenvalues -- 3.22526 3.22829 3.23206 3.23356 3.23807 Alpha virt. eigenvalues -- 3.24021 3.24064 3.24368 3.24387 3.24766 Alpha virt. eigenvalues -- 3.24897 3.25084 3.25310 3.25705 3.25847 Alpha virt. eigenvalues -- 3.26158 3.26299 3.26837 3.27022 3.27249 Alpha virt. eigenvalues -- 3.27594 3.27734 3.28124 3.28562 3.28792 Alpha virt. eigenvalues -- 3.29028 3.29220 3.29347 3.29467 3.29686 Alpha virt. eigenvalues -- 3.29858 3.29996 3.30296 3.30678 3.30723 Alpha virt. eigenvalues -- 3.30779 3.30939 3.31104 3.31339 3.31606 Alpha virt. eigenvalues -- 3.31884 3.32233 3.32388 3.32604 3.32716 Alpha virt. eigenvalues -- 3.32984 3.33616 3.33740 3.33947 3.34318 Alpha virt. eigenvalues -- 3.34583 3.34637 3.35041 3.35207 3.35414 Alpha virt. eigenvalues -- 3.35821 3.36195 3.36252 3.36440 3.36554 Alpha virt. eigenvalues -- 3.36687 3.37019 3.37183 3.37442 3.37556 Alpha virt. eigenvalues -- 3.37960 3.38014 3.38339 3.38361 3.38575 Alpha virt. eigenvalues -- 3.38699 3.38931 3.39193 3.39382 3.39594 Alpha virt. eigenvalues -- 3.39845 3.40051 3.40249 3.40334 3.40604 Alpha virt. eigenvalues -- 3.40639 3.40713 3.41193 3.41257 3.41498 Alpha virt. eigenvalues -- 3.41635 3.41811 3.41906 3.42037 3.42320 Alpha virt. eigenvalues -- 3.42398 3.42559 3.42803 3.42935 3.43149 Alpha virt. eigenvalues -- 3.43273 3.43372 3.43652 3.43972 3.44047 Alpha virt. eigenvalues -- 3.44079 3.44160 3.44413 3.44660 3.44789 Alpha virt. eigenvalues -- 3.44968 3.45058 3.45242 3.45463 3.45883 Alpha virt. eigenvalues -- 3.45948 3.46166 3.46209 3.46513 3.46737 Alpha virt. eigenvalues -- 3.46789 3.46937 3.47245 3.47420 3.47619 Alpha virt. eigenvalues -- 3.48025 3.48082 3.48120 3.48324 3.48430 Alpha virt. eigenvalues -- 3.48555 3.48958 3.49111 3.49290 3.49547 Alpha virt. eigenvalues -- 3.49666 3.49832 3.50236 3.50561 3.50723 Alpha virt. eigenvalues -- 3.51069 3.51304 3.51635 3.51824 3.52056 Alpha virt. eigenvalues -- 3.52376 3.52564 3.52844 3.53031 3.53285 Alpha virt. eigenvalues -- 3.53558 3.53746 3.54002 3.54079 3.54433 Alpha virt. eigenvalues -- 3.54814 3.55116 3.55450 3.55618 3.55946 Alpha virt. eigenvalues -- 3.56220 3.56251 3.56730 3.57068 3.57146 Alpha virt. eigenvalues -- 3.57207 3.57845 3.58035 3.58140 3.58453 Alpha virt. eigenvalues -- 3.58491 3.58791 3.58909 3.59038 3.59206 Alpha virt. eigenvalues -- 3.59326 3.59548 3.59902 3.60006 3.60226 Alpha virt. eigenvalues -- 3.60446 3.60623 3.60817 3.60889 3.61320 Alpha virt. eigenvalues -- 3.61507 3.61825 3.62038 3.62339 3.62471 Alpha virt. eigenvalues -- 3.62728 3.62813 3.63114 3.63518 3.63782 Alpha virt. eigenvalues -- 3.63835 3.64146 3.64475 3.64618 3.64758 Alpha virt. eigenvalues -- 3.65302 3.65650 3.65858 3.66130 3.66253 Alpha virt. eigenvalues -- 3.66799 3.66986 3.67179 3.67365 3.67645 Alpha virt. eigenvalues -- 3.68110 3.68242 3.68822 3.68934 3.69268 Alpha virt. eigenvalues -- 3.69337 3.69721 3.69907 3.70091 3.70318 Alpha virt. eigenvalues -- 3.70605 3.71239 3.71303 3.71725 3.71888 Alpha virt. eigenvalues -- 3.72247 3.72441 3.72515 3.72869 3.73021 Alpha virt. eigenvalues -- 3.73352 3.73766 3.73829 3.74093 3.74118 Alpha virt. eigenvalues -- 3.74521 3.74822 3.74996 3.75116 3.75352 Alpha virt. eigenvalues -- 3.75486 3.75886 3.75993 3.76369 3.76522 Alpha virt. eigenvalues -- 3.76579 3.76924 3.77202 3.77664 3.78044 Alpha virt. eigenvalues -- 3.78160 3.78371 3.78419 3.78662 3.78831 Alpha virt. eigenvalues -- 3.79298 3.79419 3.79597 3.79891 3.80146 Alpha virt. eigenvalues -- 3.80816 3.81061 3.81124 3.81561 3.81828 Alpha virt. eigenvalues -- 3.82280 3.82759 3.82953 3.83134 3.83521 Alpha virt. eigenvalues -- 3.83924 3.84250 3.84647 3.85606 3.85836 Alpha virt. eigenvalues -- 3.86281 3.86442 3.86926 3.87123 3.87237 Alpha virt. eigenvalues -- 3.87507 3.87684 3.87787 3.88161 3.88655 Alpha virt. eigenvalues -- 3.88717 3.88964 3.89103 3.89571 3.90156 Alpha virt. eigenvalues -- 3.90339 3.90424 3.91085 3.91285 3.92081 Alpha virt. eigenvalues -- 3.92368 3.92988 3.93540 3.93764 3.93916 Alpha virt. eigenvalues -- 3.94618 3.95136 3.96258 3.97714 3.98025 Alpha virt. eigenvalues -- 3.98510 3.98750 3.99165 3.99689 3.99988 Alpha virt. eigenvalues -- 4.01018 4.02050 4.02349 4.02623 4.02775 Alpha virt. eigenvalues -- 4.03063 4.03179 4.03236 4.03477 4.03961 Alpha virt. eigenvalues -- 4.04015 4.04375 4.04531 4.05116 4.05443 Alpha virt. eigenvalues -- 4.05718 4.06035 4.06830 4.07555 4.07704 Alpha virt. eigenvalues -- 4.08018 4.08405 4.08641 4.08775 4.10185 Alpha virt. eigenvalues -- 4.10216 4.10424 4.10762 4.10924 4.11034 Alpha virt. eigenvalues -- 4.11247 4.11505 4.12236 4.12329 4.12471 Alpha virt. eigenvalues -- 4.12665 4.12897 4.13099 4.13232 4.13461 Alpha virt. eigenvalues -- 4.13833 4.13941 4.14208 4.14365 4.14667 Alpha virt. eigenvalues -- 4.14695 4.15116 4.15180 4.15539 4.15568 Alpha virt. eigenvalues -- 4.15917 4.16477 4.16753 4.16895 4.17257 Alpha virt. eigenvalues -- 4.17398 4.17824 4.18185 4.18475 4.18734 Alpha virt. eigenvalues -- 4.18914 4.19314 4.19865 4.20249 4.20532 Alpha virt. eigenvalues -- 4.20971 4.21231 4.21432 4.21950 4.22741 Alpha virt. eigenvalues -- 4.22908 4.23037 4.23482 4.24116 4.24183 Alpha virt. eigenvalues -- 4.24527 4.25153 4.25560 4.25729 4.26137 Alpha virt. eigenvalues -- 4.26759 4.28514 4.28919 4.29409 4.30013 Alpha virt. eigenvalues -- 4.30170 4.30302 4.30549 4.31075 4.31193 Alpha virt. eigenvalues -- 4.32606 4.32900 4.33453 4.33902 4.34728 Alpha virt. eigenvalues -- 4.35474 4.43198 4.43703 4.44219 4.45216 Alpha virt. eigenvalues -- 4.45571 4.45796 4.46018 4.46558 4.52107 Alpha virt. eigenvalues -- 4.52469 4.52488 4.52641 4.52975 4.53128 Alpha virt. eigenvalues -- 4.53332 4.54167 4.61559 4.62396 4.62434 Alpha virt. eigenvalues -- 4.63091 4.63140 4.63932 4.64057 4.64246 Alpha virt. eigenvalues -- 4.77260 4.77752 4.77866 4.78080 4.78553 Alpha virt. eigenvalues -- 4.78703 4.78941 4.79112 4.79271 4.79830 Alpha virt. eigenvalues -- 4.80002 4.80489 4.80870 4.81242 4.81572 Alpha virt. eigenvalues -- 4.81719 5.17317 5.17759 5.18106 5.18316 Alpha virt. eigenvalues -- 5.18431 5.18759 5.18825 5.19181 5.67530 Alpha virt. eigenvalues -- 5.82389 7.37745 7.39279 7.39733 7.42750 Alpha virt. eigenvalues -- 11.38059 11.43698 11.47060 11.48923 11.55367 Alpha virt. eigenvalues -- 11.57783 13.96154 13.98087 13.99214 14.01175 Alpha virt. eigenvalues -- 14.14098 14.15417 14.16787 14.21661 14.28043 Alpha virt. eigenvalues -- 14.29607 14.30967 14.32634 23.43284 23.43720 Alpha virt. eigenvalues -- 23.44631 23.44888 23.45770 23.46807 23.48429 Alpha virt. eigenvalues -- 23.49291 23.76422 23.76592 23.76926 23.77273 Alpha virt. eigenvalues -- 23.77442 23.77821 23.78018 23.78148 23.78431 Alpha virt. eigenvalues -- 23.78504 23.78655 23.78925 23.79141 23.79403 Alpha virt. eigenvalues -- 23.79776 23.80588 23.84698 23.85123 23.85313 Alpha virt. eigenvalues -- 23.85565 23.85671 23.85916 23.86270 23.86735 Alpha virt. eigenvalues -- 23.94001 23.94646 23.94745 23.95141 23.95614 Alpha virt. eigenvalues -- 23.95880 23.96223 23.96721 23.98956 23.99708 Alpha virt. eigenvalues -- 24.00021 24.00467 24.01316 24.01744 24.01867 Alpha virt. eigenvalues -- 24.02086 24.02174 24.02286 24.02601 24.02668 Alpha virt. eigenvalues -- 24.02768 24.03243 24.03520 24.03862 24.04046 Alpha virt. eigenvalues -- 24.04171 24.04438 24.04618 24.04733 24.04955 Alpha virt. eigenvalues -- 24.05890 24.06065 24.12083 24.12772 24.13275 Alpha virt. eigenvalues -- 24.13833 24.13995 24.14185 24.14755 24.15112 Alpha virt. eigenvalues -- 140.82561 141.01425 163.26223 163.28634 163.28831 Alpha virt. eigenvalues -- 163.32456 Beta occ. eigenvalues -- -76.25430 -76.25335 -76.24419 -76.24234 -65.36723 Beta occ. eigenvalues -- -65.35934 -9.91082 -9.90889 -9.90835 -9.90680 Beta occ. eigenvalues -- -9.90635 -9.90571 -9.90564 -9.90538 -9.90451 Beta occ. eigenvalues -- -9.90446 -9.90400 -9.90395 -9.90310 -9.90310 Beta occ. eigenvalues -- -9.90245 -9.90235 -9.90226 -9.90217 -9.90185 Beta occ. eigenvalues -- -9.90139 -9.90070 -9.90045 -9.90044 -9.90031 Beta occ. eigenvalues -- -9.89994 -9.89963 -9.89914 -9.89883 -9.89877 Beta occ. eigenvalues -- -9.89874 -9.89838 -9.89785 -9.89519 -9.89467 Beta occ. eigenvalues -- -9.89301 -9.89290 -9.89206 -9.89199 -9.89133 Beta occ. eigenvalues -- -9.88977 -9.88934 -9.88756 -9.88731 -9.88683 Beta occ. eigenvalues -- -9.88676 -9.88668 -9.88647 -9.88592 -9.88556 Beta occ. eigenvalues -- -9.88517 -9.88507 -9.88506 -9.88493 -9.88484 Beta occ. eigenvalues -- -9.88449 -9.88447 -9.88385 -9.88370 -9.88336 Beta occ. eigenvalues -- -9.88327 -9.88323 -9.88275 -9.88263 -9.88246 Beta occ. eigenvalues -- -9.88181 -9.88178 -9.87997 -9.87987 -9.87873 Beta occ. eigenvalues -- -9.87597 -9.87484 -9.87416 -6.32802 -6.32710 Beta occ. eigenvalues -- -6.31745 -6.31617 -5.07668 -5.06854 -4.55218 Beta occ. eigenvalues -- -4.55163 -4.55122 -4.55080 -4.54751 -4.54650 Beta occ. eigenvalues -- -4.54175 -4.54126 -4.54054 -4.54000 -4.53660 Beta occ. eigenvalues -- -4.53510 -3.49346 -3.49168 -3.49037 -3.48507 Beta occ. eigenvalues -- -3.48349 -3.48248 -0.78408 -0.78170 -0.77902 Beta occ. eigenvalues -- -0.77741 -0.77655 -0.77580 -0.77394 -0.77138 Beta occ. eigenvalues -- -0.71297 -0.71147 -0.70917 -0.70847 -0.70670 Beta occ. eigenvalues -- -0.70612 -0.70436 -0.70332 -0.70249 -0.70213 Beta occ. eigenvalues -- -0.70095 -0.70055 -0.69979 -0.69759 -0.69722 Beta occ. eigenvalues -- -0.69578 -0.63361 -0.63230 -0.63058 -0.62918 Beta occ. eigenvalues -- -0.62887 -0.62728 -0.62626 -0.62548 -0.62512 Beta occ. eigenvalues -- -0.62368 -0.62242 -0.62003 -0.61058 -0.60936 Beta occ. eigenvalues -- -0.60846 -0.60662 -0.60655 -0.60519 -0.60467 Beta occ. eigenvalues -- -0.60379 -0.60299 -0.60246 -0.60110 -0.59711 Beta occ. eigenvalues -- -0.55704 -0.54755 -0.54359 -0.53822 -0.51447 Beta occ. eigenvalues -- -0.51206 -0.50918 -0.50867 -0.50795 -0.50743 Beta occ. eigenvalues -- -0.50628 -0.50538 -0.50528 -0.50337 -0.50300 Beta occ. eigenvalues -- -0.50094 -0.49581 -0.48669 -0.48323 -0.47947 Beta occ. eigenvalues -- -0.45441 -0.43354 -0.43234 -0.43175 -0.42898 Beta occ. eigenvalues -- -0.42842 -0.42709 -0.42411 -0.42289 -0.42215 Beta occ. eigenvalues -- -0.42086 -0.41978 -0.41715 -0.41241 -0.40451 Beta occ. eigenvalues -- -0.40064 -0.39242 -0.39018 -0.38775 -0.38529 Beta occ. eigenvalues -- -0.38310 -0.38103 -0.37804 -0.37747 -0.37668 Beta occ. eigenvalues -- -0.37515 -0.37425 -0.37402 -0.37305 -0.37237 Beta occ. eigenvalues -- -0.37004 -0.36974 -0.36860 -0.36700 -0.36631 Beta occ. eigenvalues -- -0.36520 -0.36449 -0.36357 -0.36259 -0.36198 Beta occ. eigenvalues -- -0.36180 -0.36016 -0.35928 -0.35733 -0.35645 Beta occ. eigenvalues -- -0.35542 -0.35396 -0.35319 -0.35249 -0.35201 Beta occ. eigenvalues -- -0.35108 -0.35071 -0.35010 -0.34976 -0.34872 Beta occ. eigenvalues -- -0.34797 -0.34769 -0.34706 -0.34664 -0.34631 Beta occ. eigenvalues -- -0.34565 -0.34491 -0.34387 -0.34376 -0.34299 Beta occ. eigenvalues -- -0.34216 -0.34147 -0.34130 -0.34046 -0.33937 Beta occ. eigenvalues -- -0.33908 -0.33835 -0.33770 -0.33549 -0.33121 Beta occ. eigenvalues -- -0.32977 -0.32557 -0.32444 -0.32049 -0.31739 Beta occ. eigenvalues -- -0.31580 -0.31473 -0.31445 -0.31377 -0.31225 Beta occ. eigenvalues -- -0.31058 -0.30938 -0.30552 -0.30416 -0.30018 Beta occ. eigenvalues -- -0.29631 -0.29425 -0.29338 -0.29267 -0.28979 Beta occ. eigenvalues -- -0.28934 -0.28865 -0.28809 -0.28721 -0.28627 Beta occ. eigenvalues -- -0.28616 -0.28536 -0.28345 -0.28295 -0.27967 Beta occ. eigenvalues -- -0.27635 -0.27377 -0.27337 -0.26965 -0.26790 Beta occ. eigenvalues -- -0.26642 -0.26109 -0.24686 -0.22678 -0.21832 Beta occ. eigenvalues -- -0.21582 -0.21030 -0.20950 -0.20799 -0.20631 Beta occ. eigenvalues -- -0.20521 -0.20383 -0.20253 -0.20129 -0.20055 Beta occ. eigenvalues -- -0.20003 -0.19833 -0.19736 -0.19334 -0.19043 Beta occ. eigenvalues -- -0.17229 -0.16611 -0.15991 -0.13959 Beta virt. eigenvalues -- -0.09326 -0.04833 -0.04447 -0.04150 -0.03905 Beta virt. eigenvalues -- -0.03718 -0.03449 -0.03122 -0.02988 -0.02709 Beta virt. eigenvalues -- -0.02602 -0.02457 -0.02271 -0.02024 -0.01986 Beta virt. eigenvalues -- -0.01726 -0.01550 -0.01212 -0.00449 0.00206 Beta virt. eigenvalues -- 0.00929 0.02205 0.02299 0.02696 0.02886 Beta virt. eigenvalues -- 0.03140 0.03486 0.03831 0.04117 0.04255 Beta virt. eigenvalues -- 0.04520 0.04628 0.04719 0.04786 0.04878 Beta virt. eigenvalues -- 0.05262 0.05305 0.05583 0.05660 0.05910 Beta virt. eigenvalues -- 0.05948 0.06109 0.06352 0.06418 0.06537 Beta virt. eigenvalues -- 0.06733 0.07053 0.07187 0.07245 0.07426 Beta virt. eigenvalues -- 0.07477 0.07677 0.07797 0.07966 0.08187 Beta virt. eigenvalues -- 0.08225 0.08285 0.08392 0.08552 0.08592 Beta virt. eigenvalues -- 0.08865 0.08935 0.09177 0.09240 0.09456 Beta virt. eigenvalues -- 0.09701 0.09873 0.09985 0.10120 0.10235 Beta virt. eigenvalues -- 0.10300 0.10488 0.10629 0.10750 0.10898 Beta virt. eigenvalues -- 0.10934 0.11031 0.11163 0.11333 0.11522 Beta virt. eigenvalues -- 0.11670 0.11820 0.12022 0.12068 0.12171 Beta virt. eigenvalues -- 0.12262 0.12296 0.12417 0.12474 0.12680 Beta virt. eigenvalues -- 0.12907 0.13133 0.13176 0.13186 0.13326 Beta virt. eigenvalues -- 0.13443 0.13680 0.13782 0.13875 0.14003 Beta virt. eigenvalues -- 0.14136 0.14433 0.14523 0.14675 0.14889 Beta virt. eigenvalues -- 0.14950 0.15137 0.15190 0.15229 0.15629 Beta virt. eigenvalues -- 0.15794 0.16266 0.16369 0.16501 0.16662 Beta virt. eigenvalues -- 0.16748 0.17000 0.17112 0.17345 0.17556 Beta virt. eigenvalues -- 0.17619 0.17920 0.18113 0.18342 0.18365 Beta virt. eigenvalues -- 0.18549 0.18689 0.18852 0.19115 0.19398 Beta virt. eigenvalues -- 0.19582 0.19763 0.19869 0.20030 0.20261 Beta virt. eigenvalues -- 0.20411 0.20552 0.20637 0.20739 0.20845 Beta virt. eigenvalues -- 0.20973 0.21234 0.21293 0.21356 0.21653 Beta virt. eigenvalues -- 0.21846 0.21998 0.22150 0.22416 0.22516 Beta virt. eigenvalues -- 0.22559 0.22757 0.23205 0.23332 0.23446 Beta virt. eigenvalues -- 0.23688 0.23831 0.24082 0.24266 0.24449 Beta virt. eigenvalues -- 0.24685 0.24764 0.24882 0.25020 0.25277 Beta virt. eigenvalues -- 0.25522 0.25594 0.25849 0.26040 0.26243 Beta virt. eigenvalues -- 0.26508 0.26538 0.26779 0.26830 0.26913 Beta virt. eigenvalues -- 0.27051 0.27198 0.27266 0.27365 0.27498 Beta virt. eigenvalues -- 0.27758 0.27837 0.27869 0.27922 0.28139 Beta virt. eigenvalues -- 0.28302 0.28372 0.28573 0.28635 0.28736 Beta virt. eigenvalues -- 0.28924 0.28969 0.29053 0.29268 0.29322 Beta virt. eigenvalues -- 0.29393 0.29576 0.29693 0.29771 0.29850 Beta virt. eigenvalues -- 0.29938 0.29985 0.30197 0.30306 0.30365 Beta virt. eigenvalues -- 0.30467 0.30494 0.30673 0.30783 0.30911 Beta virt. eigenvalues -- 0.30951 0.31099 0.31303 0.31362 0.31580 Beta virt. eigenvalues -- 0.31733 0.31800 0.31851 0.32018 0.32185 Beta virt. eigenvalues -- 0.32304 0.32475 0.32652 0.32718 0.32861 Beta virt. eigenvalues -- 0.32935 0.33016 0.33196 0.33410 0.33566 Beta virt. eigenvalues -- 0.33671 0.33855 0.34050 0.34185 0.34396 Beta virt. eigenvalues -- 0.34588 0.34678 0.34855 0.35049 0.35230 Beta virt. eigenvalues -- 0.35493 0.35685 0.35829 0.36020 0.36189 Beta virt. eigenvalues -- 0.36374 0.36631 0.36897 0.37025 0.37192 Beta virt. eigenvalues -- 0.37308 0.37538 0.37817 0.37854 0.38162 Beta virt. eigenvalues -- 0.38210 0.38275 0.38484 0.38789 0.38921 Beta virt. eigenvalues -- 0.39221 0.39332 0.39429 0.39572 0.39689 Beta virt. eigenvalues -- 0.39789 0.40075 0.40150 0.40354 0.40477 Beta virt. eigenvalues -- 0.40734 0.40830 0.40862 0.41062 0.41126 Beta virt. eigenvalues -- 0.41290 0.41338 0.41630 0.41722 0.42031 Beta virt. eigenvalues -- 0.42106 0.42177 0.42347 0.42473 0.42659 Beta virt. eigenvalues -- 0.42701 0.42863 0.43004 0.43258 0.43363 Beta virt. eigenvalues -- 0.43699 0.43747 0.43923 0.44079 0.44185 Beta virt. eigenvalues -- 0.44309 0.44423 0.44711 0.44892 0.45049 Beta virt. eigenvalues -- 0.45067 0.45280 0.45428 0.45578 0.45719 Beta virt. eigenvalues -- 0.45816 0.45988 0.46129 0.46316 0.46473 Beta virt. eigenvalues -- 0.46516 0.46749 0.46990 0.47130 0.47193 Beta virt. eigenvalues -- 0.47222 0.47516 0.47631 0.47661 0.47982 Beta virt. eigenvalues -- 0.48038 0.48135 0.48309 0.48505 0.48603 Beta virt. eigenvalues -- 0.48865 0.48911 0.49127 0.49302 0.49381 Beta virt. eigenvalues -- 0.49538 0.49697 0.49781 0.50072 0.50123 Beta virt. eigenvalues -- 0.50215 0.50400 0.50501 0.50589 0.50708 Beta virt. eigenvalues -- 0.50842 0.50996 0.51099 0.51211 0.51381 Beta virt. eigenvalues -- 0.51460 0.51504 0.51644 0.51761 0.51938 Beta virt. eigenvalues -- 0.52030 0.52083 0.52100 0.52270 0.52555 Beta virt. eigenvalues -- 0.52636 0.52679 0.52781 0.52883 0.52944 Beta virt. eigenvalues -- 0.53073 0.53208 0.53297 0.53477 0.53556 Beta virt. eigenvalues -- 0.53651 0.53811 0.53821 0.54038 0.54132 Beta virt. eigenvalues -- 0.54214 0.54341 0.54510 0.54635 0.54785 Beta virt. eigenvalues -- 0.54847 0.55024 0.55136 0.55281 0.55379 Beta virt. eigenvalues -- 0.55488 0.55668 0.55762 0.55834 0.55878 Beta virt. eigenvalues -- 0.55914 0.56106 0.56193 0.56393 0.56427 Beta virt. eigenvalues -- 0.56510 0.56692 0.56768 0.56936 0.56996 Beta virt. eigenvalues -- 0.57179 0.57261 0.57357 0.57513 0.57594 Beta virt. eigenvalues -- 0.57654 0.57780 0.57882 0.57995 0.58144 Beta virt. eigenvalues -- 0.58284 0.58469 0.58715 0.58788 0.58884 Beta virt. eigenvalues -- 0.59138 0.59208 0.59361 0.59392 0.59705 Beta virt. eigenvalues -- 0.59854 0.59940 0.60054 0.60131 0.60272 Beta virt. eigenvalues -- 0.60417 0.60564 0.60698 0.60804 0.60870 Beta virt. eigenvalues -- 0.61067 0.61287 0.61301 0.61398 0.61481 Beta virt. eigenvalues -- 0.61591 0.61795 0.61905 0.61936 0.62020 Beta virt. eigenvalues -- 0.62227 0.62330 0.62421 0.62488 0.62619 Beta virt. eigenvalues -- 0.62958 0.62994 0.63103 0.63218 0.63461 Beta virt. eigenvalues -- 0.63482 0.63596 0.63775 0.63900 0.63998 Beta virt. eigenvalues -- 0.64061 0.64187 0.64304 0.64636 0.64707 Beta virt. eigenvalues -- 0.64862 0.65034 0.65297 0.65331 0.65575 Beta virt. eigenvalues -- 0.65650 0.65872 0.66061 0.66247 0.66368 Beta virt. eigenvalues -- 0.66536 0.66694 0.66971 0.67089 0.67281 Beta virt. eigenvalues -- 0.67413 0.67563 0.67601 0.67856 0.67980 Beta virt. eigenvalues -- 0.68089 0.68333 0.68507 0.68693 0.68807 Beta virt. eigenvalues -- 0.68975 0.69108 0.69247 0.69435 0.69671 Beta virt. eigenvalues -- 0.69715 0.69816 0.69969 0.70209 0.70353 Beta virt. eigenvalues -- 0.70403 0.70503 0.70601 0.70997 0.71100 Beta virt. eigenvalues -- 0.71320 0.71467 0.71546 0.71717 0.71814 Beta virt. eigenvalues -- 0.72010 0.72226 0.72270 0.72430 0.72623 Beta virt. eigenvalues -- 0.72776 0.72836 0.73165 0.73199 0.73319 Beta virt. eigenvalues -- 0.73607 0.73731 0.73846 0.73956 0.74161 Beta virt. eigenvalues -- 0.74282 0.74453 0.74736 0.74868 0.75049 Beta virt. eigenvalues -- 0.75115 0.75273 0.75316 0.75535 0.75848 Beta virt. eigenvalues -- 0.75890 0.76248 0.76323 0.76584 0.76744 Beta virt. eigenvalues -- 0.76780 0.76945 0.77037 0.77220 0.77503 Beta virt. eigenvalues -- 0.77580 0.77719 0.77836 0.78019 0.78146 Beta virt. eigenvalues -- 0.78347 0.78418 0.78499 0.78693 0.78807 Beta virt. eigenvalues -- 0.79005 0.79162 0.79503 0.79890 0.79989 Beta virt. eigenvalues -- 0.80050 0.80149 0.80412 0.80558 0.80715 Beta virt. eigenvalues -- 0.80924 0.80999 0.81244 0.81420 0.81481 Beta virt. eigenvalues -- 0.81883 0.82056 0.82189 0.82437 0.82580 Beta virt. eigenvalues -- 0.82626 0.82817 0.82857 0.83121 0.83408 Beta virt. eigenvalues -- 0.83780 0.83880 0.83923 0.84082 0.84164 Beta virt. eigenvalues -- 0.84367 0.84602 0.84709 0.84746 0.85126 Beta virt. eigenvalues -- 0.85284 0.85425 0.85658 0.85910 0.86110 Beta virt. eigenvalues -- 0.86145 0.86368 0.86656 0.86948 0.87016 Beta virt. eigenvalues -- 0.87183 0.87322 0.87611 0.87877 0.88078 Beta virt. eigenvalues -- 0.88192 0.88303 0.88608 0.88762 0.88849 Beta virt. eigenvalues -- 0.88977 0.89103 0.89505 0.89625 0.89775 Beta virt. eigenvalues -- 0.89981 0.90183 0.90384 0.90510 0.90710 Beta virt. eigenvalues -- 0.90985 0.91128 0.91422 0.91635 0.91909 Beta virt. eigenvalues -- 0.92154 0.92418 0.92531 0.92686 0.92737 Beta virt. eigenvalues -- 0.92973 0.93056 0.93116 0.93454 0.93649 Beta virt. eigenvalues -- 0.93912 0.94108 0.94357 0.94434 0.94704 Beta virt. eigenvalues -- 0.94757 0.94785 0.95192 0.95386 0.95656 Beta virt. eigenvalues -- 0.95746 0.95894 0.96223 0.96284 0.96399 Beta virt. eigenvalues -- 0.96693 0.96704 0.96957 0.97123 0.97371 Beta virt. eigenvalues -- 0.97382 0.97584 0.97733 0.97753 0.97871 Beta virt. eigenvalues -- 0.97960 0.98110 0.98334 0.98596 0.98655 Beta virt. eigenvalues -- 0.98677 0.98751 0.99263 0.99556 0.99646 Beta virt. eigenvalues -- 0.99736 0.99996 1.00110 1.00148 1.00255 Beta virt. eigenvalues -- 1.00470 1.00904 1.00967 1.01120 1.01186 Beta virt. eigenvalues -- 1.01360 1.01706 1.01793 1.01894 1.02098 Beta virt. eigenvalues -- 1.02137 1.02349 1.02733 1.02963 1.03141 Beta virt. eigenvalues -- 1.03367 1.03517 1.03722 1.03791 1.04127 Beta virt. eigenvalues -- 1.04452 1.04476 1.04879 1.05007 1.05130 Beta virt. eigenvalues -- 1.05408 1.05479 1.05809 1.05987 1.06351 Beta virt. eigenvalues -- 1.06475 1.06604 1.06794 1.07021 1.07164 Beta virt. eigenvalues -- 1.07347 1.07514 1.07668 1.07710 1.07947 Beta virt. eigenvalues -- 1.08156 1.08480 1.08651 1.08809 1.09114 Beta virt. eigenvalues -- 1.09368 1.09503 1.09733 1.09792 1.10194 Beta virt. eigenvalues -- 1.10274 1.10558 1.10685 1.10915 1.11177 Beta virt. eigenvalues -- 1.11256 1.11748 1.11844 1.12157 1.12415 Beta virt. eigenvalues -- 1.12625 1.12799 1.13118 1.13239 1.13401 Beta virt. eigenvalues -- 1.13648 1.14000 1.14085 1.14189 1.14489 Beta virt. eigenvalues -- 1.14752 1.14920 1.15227 1.15309 1.15420 Beta virt. eigenvalues -- 1.15564 1.15680 1.15806 1.16095 1.16124 Beta virt. eigenvalues -- 1.16408 1.16632 1.16889 1.16990 1.17135 Beta virt. eigenvalues -- 1.17193 1.17342 1.17448 1.17614 1.17864 Beta virt. eigenvalues -- 1.17882 1.18102 1.18148 1.18340 1.18493 Beta virt. eigenvalues -- 1.18513 1.18788 1.19061 1.19085 1.19247 Beta virt. eigenvalues -- 1.19321 1.19545 1.19651 1.19896 1.20157 Beta virt. eigenvalues -- 1.20216 1.20452 1.20560 1.20816 1.20881 Beta virt. eigenvalues -- 1.21123 1.21376 1.21543 1.21592 1.21740 Beta virt. eigenvalues -- 1.21900 1.21983 1.22146 1.22510 1.22600 Beta virt. eigenvalues -- 1.22751 1.23164 1.23243 1.23306 1.23516 Beta virt. eigenvalues -- 1.23564 1.23898 1.24293 1.24432 1.24507 Beta virt. eigenvalues -- 1.24592 1.24841 1.25263 1.25301 1.25482 Beta virt. eigenvalues -- 1.25592 1.25938 1.26040 1.26275 1.26548 Beta virt. eigenvalues -- 1.26656 1.26844 1.27048 1.27112 1.27300 Beta virt. eigenvalues -- 1.27563 1.27671 1.27897 1.27999 1.28140 Beta virt. eigenvalues -- 1.28508 1.28845 1.28886 1.29172 1.29374 Beta virt. eigenvalues -- 1.29475 1.29655 1.29852 1.29940 1.30431 Beta virt. eigenvalues -- 1.30571 1.30611 1.30820 1.30942 1.31056 Beta virt. eigenvalues -- 1.31362 1.31572 1.31645 1.31782 1.31832 Beta virt. eigenvalues -- 1.32267 1.32469 1.32691 1.32929 1.33104 Beta virt. eigenvalues -- 1.33436 1.33740 1.33806 1.33963 1.34055 Beta virt. eigenvalues -- 1.34295 1.34456 1.34538 1.34949 1.35229 Beta virt. eigenvalues -- 1.35344 1.35432 1.35559 1.35723 1.36037 Beta virt. eigenvalues -- 1.36319 1.36509 1.36836 1.36977 1.37143 Beta virt. eigenvalues -- 1.37300 1.37544 1.37641 1.37994 1.38105 Beta virt. eigenvalues -- 1.38361 1.38471 1.38621 1.38752 1.39060 Beta virt. eigenvalues -- 1.39266 1.39287 1.39712 1.39949 1.40065 Beta virt. eigenvalues -- 1.40302 1.40556 1.40600 1.40807 1.40931 Beta virt. eigenvalues -- 1.41168 1.41632 1.41666 1.41872 1.42118 Beta virt. eigenvalues -- 1.42251 1.42409 1.42644 1.42801 1.43142 Beta virt. eigenvalues -- 1.43250 1.43647 1.43886 1.44025 1.44221 Beta virt. eigenvalues -- 1.44478 1.44510 1.44669 1.45029 1.45134 Beta virt. eigenvalues -- 1.45442 1.45852 1.45950 1.46038 1.46378 Beta virt. eigenvalues -- 1.46676 1.46782 1.47014 1.47354 1.47376 Beta virt. eigenvalues -- 1.47528 1.48432 1.48501 1.49091 1.49272 Beta virt. eigenvalues -- 1.49620 1.49766 1.50040 1.50478 1.50747 Beta virt. eigenvalues -- 1.51188 1.51463 1.51775 1.52225 1.52514 Beta virt. eigenvalues -- 1.52889 1.53240 1.53670 1.54117 1.54549 Beta virt. eigenvalues -- 1.54934 1.54990 1.55660 1.56046 1.56190 Beta virt. eigenvalues -- 1.56506 1.56661 1.56866 1.57262 1.57795 Beta virt. eigenvalues -- 1.58589 1.58961 1.59166 1.59895 1.60236 Beta virt. eigenvalues -- 1.60472 1.60748 1.61045 1.61312 1.61465 Beta virt. eigenvalues -- 1.61639 1.61901 1.62155 1.62190 1.62488 Beta virt. eigenvalues -- 1.62964 1.63018 1.63264 1.63644 1.63719 Beta virt. eigenvalues -- 1.63959 1.64390 1.64447 1.64551 1.65092 Beta virt. eigenvalues -- 1.65355 1.65598 1.65830 1.66157 1.66470 Beta virt. eigenvalues -- 1.66672 1.67154 1.67364 1.67562 1.68051 Beta virt. eigenvalues -- 1.68116 1.68456 1.68634 1.68791 1.68979 Beta virt. eigenvalues -- 1.69515 1.69805 1.70192 1.70460 1.70696 Beta virt. eigenvalues -- 1.71033 1.71431 1.72066 1.72267 1.72603 Beta virt. eigenvalues -- 1.72808 1.72960 1.73175 1.73481 1.73605 Beta virt. eigenvalues -- 1.73639 1.74125 1.74170 1.74545 1.74875 Beta virt. eigenvalues -- 1.75110 1.75276 1.75750 1.75888 1.76033 Beta virt. eigenvalues -- 1.76138 1.76251 1.76633 1.76882 1.77008 Beta virt. eigenvalues -- 1.77141 1.77550 1.77707 1.77818 1.77975 Beta virt. eigenvalues -- 1.78375 1.78413 1.78700 1.78933 1.79115 Beta virt. eigenvalues -- 1.79351 1.79523 1.79691 1.80093 1.80687 Beta virt. eigenvalues -- 1.80774 1.80926 1.81166 1.81489 1.81835 Beta virt. eigenvalues -- 1.82058 1.82303 1.82657 1.82747 1.83093 Beta virt. eigenvalues -- 1.83367 1.83514 1.83624 1.83644 1.84083 Beta virt. eigenvalues -- 1.84368 1.84841 1.84884 1.85080 1.85498 Beta virt. eigenvalues -- 1.85635 1.85897 1.86017 1.86260 1.86346 Beta virt. eigenvalues -- 1.86677 1.86780 1.87027 1.87548 1.87793 Beta virt. eigenvalues -- 1.87843 1.88199 1.88244 1.88436 1.88630 Beta virt. eigenvalues -- 1.88933 1.89101 1.89208 1.89307 1.89508 Beta virt. eigenvalues -- 1.89686 1.89900 1.90043 1.90215 1.90659 Beta virt. eigenvalues -- 1.91011 1.91136 1.91235 1.91433 1.91589 Beta virt. eigenvalues -- 1.92036 1.92151 1.92257 1.92622 1.92940 Beta virt. eigenvalues -- 1.93059 1.93642 1.93736 1.93908 1.94338 Beta virt. eigenvalues -- 1.94599 1.94839 1.95061 1.95330 1.95515 Beta virt. eigenvalues -- 1.96032 1.96246 1.96525 1.96673 1.96849 Beta virt. eigenvalues -- 1.97138 1.97526 1.97948 1.98500 1.98661 Beta virt. eigenvalues -- 1.99260 1.99679 1.99956 2.00069 2.00727 Beta virt. eigenvalues -- 2.01394 2.01587 2.02051 2.02520 2.02746 Beta virt. eigenvalues -- 2.03643 2.04073 2.04475 2.05284 2.05468 Beta virt. eigenvalues -- 2.05616 2.06646 2.06940 2.07687 2.08163 Beta virt. eigenvalues -- 2.08445 2.09842 2.10016 2.10320 2.10730 Beta virt. eigenvalues -- 2.11258 2.11379 2.11444 2.11817 2.11945 Beta virt. eigenvalues -- 2.12322 2.12769 2.12893 2.13094 2.13295 Beta virt. eigenvalues -- 2.13458 2.13658 2.14226 2.14313 2.14437 Beta virt. eigenvalues -- 2.14623 2.14756 2.14981 2.15088 2.15344 Beta virt. eigenvalues -- 2.15515 2.15661 2.15882 2.16285 2.16356 Beta virt. eigenvalues -- 2.16425 2.16533 2.16979 2.17115 2.17573 Beta virt. eigenvalues -- 2.17854 2.17980 2.18096 2.18406 2.18546 Beta virt. eigenvalues -- 2.18959 2.19281 2.19402 2.19793 2.19820 Beta virt. eigenvalues -- 2.20006 2.20083 2.20366 2.20620 2.21019 Beta virt. eigenvalues -- 2.21042 2.21178 2.21379 2.21731 2.21872 Beta virt. eigenvalues -- 2.22348 2.22482 2.22606 2.23001 2.23299 Beta virt. eigenvalues -- 2.23627 2.23732 2.24161 2.24406 2.24664 Beta virt. eigenvalues -- 2.24851 2.25236 2.25355 2.25558 2.25921 Beta virt. eigenvalues -- 2.26086 2.26244 2.26463 2.26987 2.27067 Beta virt. eigenvalues -- 2.27161 2.27212 2.27353 2.27664 2.27696 Beta virt. eigenvalues -- 2.28092 2.28237 2.28320 2.28575 2.28715 Beta virt. eigenvalues -- 2.28846 2.29012 2.29200 2.29397 2.29634 Beta virt. eigenvalues -- 2.29794 2.30039 2.30348 2.30642 2.30678 Beta virt. eigenvalues -- 2.30961 2.31261 2.31404 2.31667 2.31811 Beta virt. eigenvalues -- 2.31927 2.32252 2.32289 2.32577 2.33276 Beta virt. eigenvalues -- 2.33430 2.33778 2.34066 2.34161 2.34311 Beta virt. eigenvalues -- 2.35019 2.35285 2.35350 2.35564 2.35656 Beta virt. eigenvalues -- 2.35986 2.36258 2.36361 2.36862 2.37163 Beta virt. eigenvalues -- 2.37465 2.37754 2.37883 2.37992 2.38118 Beta virt. eigenvalues -- 2.38326 2.38506 2.38812 2.38998 2.39391 Beta virt. eigenvalues -- 2.39808 2.39842 2.39938 2.40053 2.40202 Beta virt. eigenvalues -- 2.40410 2.40685 2.40945 2.41438 2.41858 Beta virt. eigenvalues -- 2.41953 2.42267 2.42979 2.43234 2.43689 Beta virt. eigenvalues -- 2.43854 2.44316 2.44609 2.45105 2.45400 Beta virt. eigenvalues -- 2.45929 2.46046 2.46307 2.46713 2.47423 Beta virt. eigenvalues -- 2.47660 2.47913 2.48426 2.48884 2.48958 Beta virt. eigenvalues -- 2.49210 2.49330 2.49884 2.50327 2.50469 Beta virt. eigenvalues -- 2.50739 2.51241 2.51405 2.51493 2.51780 Beta virt. eigenvalues -- 2.52266 2.52413 2.53027 2.53152 2.53387 Beta virt. eigenvalues -- 2.53522 2.53778 2.54177 2.54452 2.54804 Beta virt. eigenvalues -- 2.55202 2.55339 2.55808 2.56110 2.56439 Beta virt. eigenvalues -- 2.56708 2.57068 2.57174 2.57756 2.58054 Beta virt. eigenvalues -- 2.58520 2.58618 2.59231 2.59495 2.59706 Beta virt. eigenvalues -- 2.60122 2.60467 2.61170 2.61416 2.61670 Beta virt. eigenvalues -- 2.62027 2.62299 2.62489 2.62546 2.62832 Beta virt. eigenvalues -- 2.63144 2.63543 2.64061 2.64295 2.65402 Beta virt. eigenvalues -- 2.65609 2.66406 2.66916 2.67221 2.67881 Beta virt. eigenvalues -- 2.68068 2.68404 2.68565 2.69082 2.69250 Beta virt. eigenvalues -- 2.69764 2.70047 2.70174 2.70605 2.70928 Beta virt. eigenvalues -- 2.71202 2.71389 2.71686 2.72263 2.72378 Beta virt. eigenvalues -- 2.72612 2.73088 2.73406 2.73697 2.74338 Beta virt. eigenvalues -- 2.74771 2.75378 2.76149 2.76500 2.76535 Beta virt. eigenvalues -- 2.76886 2.77295 2.77802 2.78469 2.78547 Beta virt. eigenvalues -- 2.78759 2.79239 2.79695 2.80118 2.80511 Beta virt. eigenvalues -- 2.80692 2.81071 2.81315 2.81780 2.81963 Beta virt. eigenvalues -- 2.82304 2.82799 2.82950 2.83490 2.83825 Beta virt. eigenvalues -- 2.83905 2.84257 2.84617 2.85332 2.85661 Beta virt. eigenvalues -- 2.86201 2.86426 2.86554 2.86933 2.87137 Beta virt. eigenvalues -- 2.87271 2.87604 2.87986 2.88284 2.88695 Beta virt. eigenvalues -- 2.88863 2.89246 2.89348 2.89636 2.90007 Beta virt. eigenvalues -- 2.90875 2.91107 2.91174 2.91570 2.91932 Beta virt. eigenvalues -- 2.92394 2.92627 2.92893 2.93111 2.93560 Beta virt. eigenvalues -- 2.94052 2.94337 2.94566 2.94689 2.95041 Beta virt. eigenvalues -- 2.95493 2.95701 2.96089 2.96566 2.97022 Beta virt. eigenvalues -- 2.97585 2.98258 2.98541 2.99295 2.99394 Beta virt. eigenvalues -- 2.99704 3.00103 3.00794 3.01105 3.01579 Beta virt. eigenvalues -- 3.01865 3.02136 3.02357 3.02692 3.02987 Beta virt. eigenvalues -- 3.03362 3.03778 3.04173 3.04412 3.04729 Beta virt. eigenvalues -- 3.05158 3.05511 3.05676 3.05896 3.06082 Beta virt. eigenvalues -- 3.06410 3.06747 3.06884 3.07346 3.07560 Beta virt. eigenvalues -- 3.07960 3.08213 3.08376 3.08584 3.08848 Beta virt. eigenvalues -- 3.08937 3.09206 3.09305 3.09834 3.09871 Beta virt. eigenvalues -- 3.10124 3.10234 3.10564 3.10620 3.10866 Beta virt. eigenvalues -- 3.10975 3.11195 3.11382 3.11573 3.11635 Beta virt. eigenvalues -- 3.11826 3.12162 3.12474 3.12672 3.12803 Beta virt. eigenvalues -- 3.13119 3.13349 3.13471 3.13736 3.13782 Beta virt. eigenvalues -- 3.14191 3.14439 3.14771 3.15023 3.15267 Beta virt. eigenvalues -- 3.15461 3.16048 3.16184 3.16344 3.16560 Beta virt. eigenvalues -- 3.16666 3.16816 3.16997 3.17500 3.17704 Beta virt. eigenvalues -- 3.17970 3.18086 3.18146 3.18351 3.18683 Beta virt. eigenvalues -- 3.19324 3.19452 3.19657 3.19758 3.19954 Beta virt. eigenvalues -- 3.20309 3.20381 3.20867 3.20974 3.20998 Beta virt. eigenvalues -- 3.21510 3.21755 3.22085 3.22155 3.22410 Beta virt. eigenvalues -- 3.22526 3.22829 3.23206 3.23356 3.23807 Beta virt. eigenvalues -- 3.24021 3.24064 3.24368 3.24387 3.24766 Beta virt. eigenvalues -- 3.24897 3.25084 3.25310 3.25705 3.25847 Beta virt. eigenvalues -- 3.26158 3.26299 3.26837 3.27022 3.27249 Beta virt. eigenvalues -- 3.27594 3.27734 3.28124 3.28562 3.28792 Beta virt. eigenvalues -- 3.29028 3.29220 3.29347 3.29467 3.29686 Beta virt. eigenvalues -- 3.29858 3.29996 3.30296 3.30678 3.30723 Beta virt. eigenvalues -- 3.30779 3.30939 3.31104 3.31339 3.31606 Beta virt. eigenvalues -- 3.31884 3.32233 3.32388 3.32604 3.32716 Beta virt. eigenvalues -- 3.32984 3.33616 3.33740 3.33947 3.34318 Beta virt. eigenvalues -- 3.34583 3.34637 3.35041 3.35207 3.35414 Beta virt. eigenvalues -- 3.35821 3.36195 3.36252 3.36440 3.36554 Beta virt. eigenvalues -- 3.36687 3.37019 3.37183 3.37442 3.37556 Beta virt. eigenvalues -- 3.37960 3.38014 3.38339 3.38361 3.38575 Beta virt. eigenvalues -- 3.38699 3.38931 3.39193 3.39382 3.39594 Beta virt. eigenvalues -- 3.39845 3.40051 3.40249 3.40334 3.40604 Beta virt. eigenvalues -- 3.40639 3.40713 3.41193 3.41257 3.41498 Beta virt. eigenvalues -- 3.41635 3.41811 3.41906 3.42037 3.42320 Beta virt. eigenvalues -- 3.42398 3.42559 3.42803 3.42935 3.43149 Beta virt. eigenvalues -- 3.43273 3.43372 3.43652 3.43972 3.44047 Beta virt. eigenvalues -- 3.44079 3.44160 3.44413 3.44660 3.44789 Beta virt. eigenvalues -- 3.44968 3.45058 3.45242 3.45463 3.45883 Beta virt. eigenvalues -- 3.45948 3.46166 3.46209 3.46513 3.46737 Beta virt. eigenvalues -- 3.46789 3.46937 3.47245 3.47420 3.47619 Beta virt. eigenvalues -- 3.48025 3.48082 3.48120 3.48324 3.48430 Beta virt. eigenvalues -- 3.48555 3.48958 3.49111 3.49290 3.49547 Beta virt. eigenvalues -- 3.49666 3.49832 3.50236 3.50561 3.50723 Beta virt. eigenvalues -- 3.51069 3.51304 3.51635 3.51824 3.52056 Beta virt. eigenvalues -- 3.52376 3.52564 3.52844 3.53031 3.53285 Beta virt. eigenvalues -- 3.53558 3.53746 3.54002 3.54079 3.54433 Beta virt. eigenvalues -- 3.54814 3.55116 3.55450 3.55618 3.55946 Beta virt. eigenvalues -- 3.56220 3.56251 3.56730 3.57068 3.57146 Beta virt. eigenvalues -- 3.57207 3.57845 3.58035 3.58140 3.58453 Beta virt. eigenvalues -- 3.58491 3.58791 3.58909 3.59038 3.59206 Beta virt. eigenvalues -- 3.59326 3.59548 3.59902 3.60006 3.60226 Beta virt. eigenvalues -- 3.60446 3.60623 3.60817 3.60889 3.61320 Beta virt. eigenvalues -- 3.61507 3.61825 3.62038 3.62339 3.62471 Beta virt. eigenvalues -- 3.62728 3.62813 3.63114 3.63518 3.63782 Beta virt. eigenvalues -- 3.63835 3.64146 3.64475 3.64618 3.64758 Beta virt. eigenvalues -- 3.65302 3.65650 3.65858 3.66130 3.66253 Beta virt. eigenvalues -- 3.66799 3.66986 3.67179 3.67365 3.67645 Beta virt. eigenvalues -- 3.68110 3.68242 3.68822 3.68934 3.69268 Beta virt. eigenvalues -- 3.69337 3.69721 3.69907 3.70091 3.70318 Beta virt. eigenvalues -- 3.70605 3.71239 3.71303 3.71725 3.71888 Beta virt. eigenvalues -- 3.72247 3.72441 3.72515 3.72869 3.73021 Beta virt. eigenvalues -- 3.73352 3.73766 3.73829 3.74093 3.74118 Beta virt. eigenvalues -- 3.74521 3.74822 3.74996 3.75116 3.75352 Beta virt. eigenvalues -- 3.75486 3.75886 3.75993 3.76369 3.76522 Beta virt. eigenvalues -- 3.76579 3.76924 3.77202 3.77664 3.78044 Beta virt. eigenvalues -- 3.78160 3.78371 3.78419 3.78662 3.78831 Beta virt. eigenvalues -- 3.79298 3.79419 3.79597 3.79891 3.80146 Beta virt. eigenvalues -- 3.80816 3.81061 3.81124 3.81561 3.81828 Beta virt. eigenvalues -- 3.82280 3.82759 3.82953 3.83134 3.83521 Beta virt. eigenvalues -- 3.83924 3.84250 3.84647 3.85606 3.85836 Beta virt. eigenvalues -- 3.86281 3.86442 3.86926 3.87123 3.87237 Beta virt. eigenvalues -- 3.87507 3.87684 3.87787 3.88161 3.88655 Beta virt. eigenvalues -- 3.88717 3.88964 3.89103 3.89571 3.90156 Beta virt. eigenvalues -- 3.90339 3.90424 3.91085 3.91285 3.92081 Beta virt. eigenvalues -- 3.92368 3.92988 3.93540 3.93764 3.93916 Beta virt. eigenvalues -- 3.94618 3.95136 3.96258 3.97714 3.98025 Beta virt. eigenvalues -- 3.98510 3.98750 3.99165 3.99689 3.99988 Beta virt. eigenvalues -- 4.01018 4.02050 4.02349 4.02623 4.02775 Beta virt. eigenvalues -- 4.03063 4.03179 4.03236 4.03477 4.03961 Beta virt. eigenvalues -- 4.04015 4.04375 4.04531 4.05116 4.05443 Beta virt. eigenvalues -- 4.05718 4.06035 4.06830 4.07555 4.07704 Beta virt. eigenvalues -- 4.08018 4.08405 4.08641 4.08775 4.10185 Beta virt. eigenvalues -- 4.10216 4.10424 4.10762 4.10924 4.11034 Beta virt. eigenvalues -- 4.11247 4.11505 4.12236 4.12329 4.12471 Beta virt. eigenvalues -- 4.12665 4.12897 4.13099 4.13232 4.13461 Beta virt. eigenvalues -- 4.13833 4.13941 4.14208 4.14365 4.14667 Beta virt. eigenvalues -- 4.14695 4.15116 4.15180 4.15539 4.15568 Beta virt. eigenvalues -- 4.15917 4.16477 4.16753 4.16895 4.17257 Beta virt. eigenvalues -- 4.17398 4.17824 4.18185 4.18475 4.18734 Beta virt. eigenvalues -- 4.18914 4.19314 4.19865 4.20249 4.20532 Beta virt. eigenvalues -- 4.20971 4.21231 4.21432 4.21950 4.22741 Beta virt. eigenvalues -- 4.22908 4.23037 4.23482 4.24116 4.24183 Beta virt. eigenvalues -- 4.24527 4.25153 4.25560 4.25729 4.26137 Beta virt. eigenvalues -- 4.26759 4.28514 4.28919 4.29409 4.30013 Beta virt. eigenvalues -- 4.30170 4.30302 4.30549 4.31075 4.31193 Beta virt. eigenvalues -- 4.32606 4.32900 4.33453 4.33902 4.34728 Beta virt. eigenvalues -- 4.35474 4.43198 4.43703 4.44219 4.45216 Beta virt. eigenvalues -- 4.45571 4.45796 4.46018 4.46558 4.52107 Beta virt. eigenvalues -- 4.52469 4.52488 4.52641 4.52975 4.53128 Beta virt. eigenvalues -- 4.53332 4.54167 4.61559 4.62396 4.62434 Beta virt. eigenvalues -- 4.63091 4.63140 4.63932 4.64057 4.64246 Beta virt. eigenvalues -- 4.77260 4.77752 4.77866 4.78080 4.78553 Beta virt. eigenvalues -- 4.78703 4.78941 4.79112 4.79271 4.79830 Beta virt. eigenvalues -- 4.80002 4.80489 4.80870 4.81242 4.81572 Beta virt. eigenvalues -- 4.81719 5.17317 5.17759 5.18106 5.18316 Beta virt. eigenvalues -- 5.18431 5.18759 5.18825 5.19181 5.67530 Beta virt. eigenvalues -- 5.82389 7.37745 7.39279 7.39733 7.42750 Beta virt. eigenvalues -- 11.38059 11.43698 11.47060 11.48923 11.55367 Beta virt. eigenvalues -- 11.57783 13.96154 13.98087 13.99214 14.01175 Beta virt. eigenvalues -- 14.14098 14.15417 14.16787 14.21661 14.28043 Beta virt. eigenvalues -- 14.29607 14.30967 14.32634 23.43284 23.43720 Beta virt. eigenvalues -- 23.44631 23.44888 23.45770 23.46807 23.48429 Beta virt. eigenvalues -- 23.49291 23.76422 23.76592 23.76926 23.77273 Beta virt. eigenvalues -- 23.77442 23.77821 23.78018 23.78148 23.78431 Beta virt. eigenvalues -- 23.78504 23.78655 23.78925 23.79141 23.79403 Beta virt. eigenvalues -- 23.79776 23.80588 23.84698 23.85123 23.85313 Beta virt. eigenvalues -- 23.85565 23.85671 23.85916 23.86270 23.86735 Beta virt. eigenvalues -- 23.94001 23.94646 23.94745 23.95141 23.95614 Beta virt. eigenvalues -- 23.95880 23.96223 23.96721 23.98956 23.99708 Beta virt. eigenvalues -- 24.00021 24.00467 24.01316 24.01744 24.01867 Beta virt. eigenvalues -- 24.02086 24.02174 24.02286 24.02601 24.02668 Beta virt. eigenvalues -- 24.02768 24.03243 24.03520 24.03862 24.04046 Beta virt. eigenvalues -- 24.04171 24.04438 24.04618 24.04733 24.04955 Beta virt. eigenvalues -- 24.05890 24.06065 24.12083 24.12772 24.13275 Beta virt. eigenvalues -- 24.13833 24.13995 24.14185 24.14755 24.15112 Beta virt. eigenvalues -- 140.82561 141.01425 163.26223 163.28634 163.28831 Beta virt. eigenvalues -- 163.32456 Condensed to atoms (all electrons): Atomic-Atomic Spin Densities. Mulliken charges and spin densities: 1 2 1 P 0.023865 0.000000 2 P 0.020283 0.000000 3 Si 0.211560 0.000000 4 C -0.254659 0.000000 5 C 0.159654 0.000000 6 C -0.227810 0.000000 7 H 0.021760 0.000000 8 C 0.160561 0.000000 9 C -0.208239 0.000000 10 H 0.020195 0.000000 11 C 0.165921 0.000000 12 C -0.283921 0.000000 13 H 0.119800 0.000000 14 H 0.067310 0.000000 15 H 0.109091 0.000000 16 C -0.249365 0.000000 17 H 0.092047 0.000000 18 H 0.089870 0.000000 19 H 0.090799 0.000000 20 C -0.329692 0.000000 21 H 0.139928 0.000000 22 H 0.071021 0.000000 23 H 0.127042 0.000000 24 C -0.224159 0.000000 25 C 0.129247 0.000000 26 C -0.207325 0.000000 27 H 0.019012 0.000000 28 C 0.176419 0.000000 29 C -0.213542 0.000000 30 H 0.020708 0.000000 31 C 0.167701 0.000000 32 C -0.263384 0.000000 33 H 0.122317 0.000000 34 H 0.067585 0.000000 35 H 0.111015 0.000000 36 C -0.251209 0.000000 37 H 0.095598 0.000000 38 H 0.090913 0.000000 39 H 0.087435 0.000000 40 C -0.246634 0.000000 41 H 0.114067 0.000000 42 H 0.073797 0.000000 43 H 0.111302 0.000000 44 C -0.237888 0.000000 45 C 0.079227 0.000000 46 C -0.167626 0.000000 47 H 0.024470 0.000000 48 C 0.139901 0.000000 49 C -0.175849 0.000000 50 H 0.024898 0.000000 51 C 0.138654 0.000000 52 C -0.287697 0.000000 53 H 0.107459 0.000000 54 H 0.080296 0.000000 55 H 0.130896 0.000000 56 C -0.252519 0.000000 57 H 0.097270 0.000000 58 H 0.092091 0.000000 59 H 0.086257 0.000000 60 C -0.283797 0.000000 61 H 0.115530 0.000000 62 H 0.064963 0.000000 63 H 0.119132 0.000000 64 C -0.212843 0.000000 65 C 0.089755 0.000000 66 C -0.192512 0.000000 67 H 0.014770 0.000000 68 C 0.197542 0.000000 69 C -0.189919 0.000000 70 H 0.018374 0.000000 71 C 0.108198 0.000000 72 C -0.272205 0.000000 73 H 0.141722 0.000000 74 H 0.061644 0.000000 75 H 0.110335 0.000000 76 C -0.259255 0.000000 77 H 0.094525 0.000000 78 H 0.086767 0.000000 79 H 0.097071 0.000000 80 C -0.273852 0.000000 81 H 0.118713 0.000000 82 H 0.067162 0.000000 83 H 0.127366 0.000000 84 P -0.066613 0.000000 85 P 0.079497 0.000000 86 Si 0.281128 0.000000 87 C -0.231660 0.000000 88 C 0.134084 0.000000 89 C -0.192110 0.000000 90 H 0.023321 0.000000 91 C 0.142800 0.000000 92 C -0.180607 0.000000 93 H 0.018490 0.000000 94 C 0.157582 0.000000 95 C -0.276958 0.000000 96 H 0.118647 0.000000 97 H 0.069071 0.000000 98 H 0.111034 0.000000 99 C -0.251919 0.000000 100 H 0.093656 0.000000 101 H 0.093703 0.000000 102 H 0.083021 0.000000 103 C -0.289108 0.000000 104 H 0.151376 0.000000 105 H 0.072520 0.000000 106 H 0.094830 0.000000 107 C -0.239478 0.000000 108 C 0.135868 0.000000 109 C -0.192796 0.000000 110 H 0.023366 0.000000 111 C 0.152015 0.000000 112 C -0.148716 0.000000 113 H 0.025659 0.000000 114 C 0.117834 0.000000 115 C -0.262214 0.000000 116 H 0.137892 0.000000 117 H 0.068903 0.000000 118 H 0.106973 0.000000 119 C -0.250372 0.000000 120 H 0.090640 0.000000 121 H 0.087076 0.000000 122 H 0.085597 0.000000 123 C -0.246584 0.000000 124 H 0.112730 0.000000 125 H 0.074485 0.000000 126 H 0.101258 0.000000 127 C -0.230216 0.000000 128 C 0.118148 0.000000 129 C -0.177075 0.000000 130 H 0.024399 0.000000 131 C 0.158744 0.000000 132 C -0.198289 0.000000 133 H 0.030431 0.000000 134 C 0.126566 0.000000 135 C -0.291464 0.000000 136 H 0.099145 0.000000 137 H 0.105109 0.000000 138 H 0.094532 0.000000 139 C -0.255000 0.000000 140 H 0.096051 0.000000 141 H 0.094301 0.000000 142 H 0.086612 0.000000 143 C -0.286845 0.000000 144 H 0.114194 0.000000 145 H 0.065744 0.000000 146 H 0.114562 0.000000 147 C -0.195817 0.000000 148 C 0.092482 0.000000 149 C -0.179743 0.000000 150 H 0.023058 0.000000 151 C 0.163239 0.000000 152 C -0.195621 0.000000 153 H 0.022244 0.000000 154 C 0.114911 0.000000 155 C -0.280262 0.000000 156 H 0.134523 0.000000 157 H 0.071852 0.000000 158 H 0.114260 0.000000 159 C -0.261352 0.000000 160 H 0.084135 0.000000 161 H 0.075418 0.000000 162 H 0.146039 0.000000 163 C -0.276895 0.000000 164 H 0.110263 0.000000 165 H 0.067823 0.000000 166 H 0.116961 0.000000 Sum of Mulliken charges = -0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 P 0.023865 0.000000 2 P 0.020283 0.000000 3 Si 0.211560 0.000000 4 C -0.254659 0.000000 5 C 0.159654 0.000000 6 C -0.206050 0.000000 8 C 0.160561 0.000000 9 C -0.188043 0.000000 11 C 0.165921 0.000000 12 C 0.012280 0.000000 16 C 0.023351 0.000000 20 C 0.008300 0.000000 24 C -0.224159 0.000000 25 C 0.129247 0.000000 26 C -0.188313 0.000000 28 C 0.176419 0.000000 29 C -0.192834 0.000000 31 C 0.167701 0.000000 32 C 0.037532 0.000000 36 C 0.022737 0.000000 40 C 0.052532 0.000000 44 C -0.237888 0.000000 45 C 0.079227 0.000000 46 C -0.143156 0.000000 48 C 0.139901 0.000000 49 C -0.150950 0.000000 51 C 0.138654 0.000000 52 C 0.030955 0.000000 56 C 0.023099 0.000000 60 C 0.015827 0.000000 64 C -0.212843 0.000000 65 C 0.089755 0.000000 66 C -0.177742 0.000000 68 C 0.197542 0.000000 69 C -0.171545 0.000000 71 C 0.108198 0.000000 72 C 0.041495 0.000000 76 C 0.019108 0.000000 80 C 0.039389 0.000000 84 P -0.066613 0.000000 85 P 0.079497 0.000000 86 Si 0.281128 0.000000 87 C -0.231660 0.000000 88 C 0.134084 0.000000 89 C -0.168789 0.000000 91 C 0.142800 0.000000 92 C -0.162117 0.000000 94 C 0.157582 0.000000 95 C 0.021794 0.000000 99 C 0.018461 0.000000 103 C 0.029618 0.000000 107 C -0.239478 0.000000 108 C 0.135868 0.000000 109 C -0.169430 0.000000 111 C 0.152015 0.000000 112 C -0.123058 0.000000 114 C 0.117834 0.000000 115 C 0.051555 0.000000 119 C 0.012941 0.000000 123 C 0.041889 0.000000 127 C -0.230216 0.000000 128 C 0.118148 0.000000 129 C -0.152675 0.000000 131 C 0.158744 0.000000 132 C -0.167858 0.000000 134 C 0.126566 0.000000 135 C 0.007323 0.000000 139 C 0.021964 0.000000 143 C 0.007654 0.000000 147 C -0.195817 0.000000 148 C 0.092482 0.000000 149 C -0.156685 0.000000 151 C 0.163239 0.000000 152 C -0.173377 0.000000 154 C 0.114911 0.000000 155 C 0.040374 0.000000 159 C 0.044239 0.000000 163 C 0.018152 0.000000 Mulliken charges and spin densities condensed to fragments: 1 -0.053088 0.000000 2 0.053088 0.000000 Electronic spatial extent (au): = 63772.1503 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3504 Y= -0.2316 Z= 0.5010 Tot= 1.4588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -489.4221 YY= -501.0803 ZZ= -492.0230 XY= -0.4325 XZ= -8.1042 YZ= 5.8964 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7530 YY= -6.9052 ZZ= 2.1521 XY= -0.4325 XZ= -8.1042 YZ= 5.8964 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7549 YYY= 43.9548 ZZZ= -5.5759 XYY= -28.3701 XXY= -52.8600 XXZ= -15.0273 XZZ= 12.8405 YZZ= 11.9280 YYZ= 26.8296 XYZ= -7.8915 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40172.2418 YYYY= -32337.5827 ZZZZ= -15399.3662 XXXY= 300.8063 XXXZ= -266.0613 YYYX= -284.6352 YYYZ= 64.1722 ZZZX= -175.3148 ZZZY= 133.4776 XXYY= -11419.9054 XXZZ= -9223.0351 YYZZ= -7871.1802 XXYZ= -19.8286 YYXZ= 16.1091 ZZXY= 97.1786 N-N= 1.702290740812D+04 E-N=-4.516770340130D+04 KE= 4.725176942622D+03 Leave Link 601 at Mon Aug 1 16:23:00 2016, MaxMem= 2147483648 cpu: 29.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l122.exe) CPIOFr: IOpCl= 1 IRwI=-1 IRwCP= 731 ICalc= -1 LCPTot= 8575252 Len1MO= 28132176 IndFrg= 8575252 CPIOFr: IOpCl= 1 IRwI=-1 IRwCP= 731 ICalc= 0 LCPTot= 8575252 Len1MO= 28132176 IndFrg= 36707428 Counterpoise: doing DCBS calculation for fragment 1 NewBq=T Leave Link 122 at Mon Aug 1 16:23:03 2016, MaxMem= 2147483648 cpu: 13.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 153 alpha electrons 151 beta electrons nuclear repulsion energy 5172.2983076171 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 166 NActive= 166 NUniq= 166 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1861359127 Hartrees. Nuclear repulsion after empirical dispersion term = 5172.1121717043 Hartrees. No density basis found on file 718. Leave Link 301 at Mon Aug 1 16:23:03 2016, MaxMem= 2147483648 cpu: 0.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.27D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1916 1921 1921 1929 1938 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Mon Aug 1 16:23:57 2016, MaxMem= 2147483648 cpu: 213.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 16:24:00 2016, MaxMem= 2147483648 cpu: 9.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.52726873762 JPrj=0 DoOrth=F DoCkMO=F. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Leave Link 401 at Mon Aug 1 16:25:29 2016, MaxMem= 2147483648 cpu: 353.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 19199506 IEndB= 19199506 NGot= 2147483648 MDV= 2134683985 LenX= 2134683985 LenY= 2128300783 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 550000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2368.65826430605 DIIS: error= 1.25D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2368.65826430605 IErMin= 1 ErrMin= 1.25D-02 ErrMax= 1.25D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D+00 BMatP= 4.56D+00 IDIUse=3 WtCom= 8.75D-01 WtEn= 1.25D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.216 Goal= None Shift= 0.000 Gap= 0.013 Goal= None Shift= 0.000 GapD= 0.013 DampG=0.250 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.58D-03 MaxDP=4.31D-01 OVMax= 7.33D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 3.94D-04 CP: 9.87D-01 E= -2368.92197006043 Delta-E= -0.263705754389 Rises=F Damp=T DIIS: error= 5.25D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2368.92197006043 IErMin= 2 ErrMin= 5.25D-03 ErrMax= 5.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-01 BMatP= 4.56D+00 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.25D-02 Coeff-Com: -0.306D+00 0.131D+01 Coeff-En: 0.270D+00 0.730D+00 Coeff: -0.276D+00 0.128D+01 Gap= -0.274 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.03D-03 MaxDP=3.74D-01 DE=-2.64D-01 OVMax= 9.75D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 1.01D-03 CP: 9.29D-01 5.94D-01 E= -2364.91290823877 Delta-E= 4.009061821666 Rises=F Damp=F DIIS: error= 2.34D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2368.92197006043 IErMin= 2 ErrMin= 5.25D-03 ErrMax= 2.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D+01 BMatP= 9.38D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 5 forward-backward iterations Coeff-En: 0.657D-01 0.826D+00 0.108D+00 Coeff: 0.657D-01 0.826D+00 0.108D+00 Gap= 0.200 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=9.76D-04 MaxDP=3.71D-01 DE= 4.01D+00 OVMax= 9.32D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 4.61D-04 CP: 9.64D-01 1.12D+00 1.78D-01 E= -2369.64441959599 Delta-E= -4.731511357224 Rises=F Damp=F DIIS: error= 6.05D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.64441959599 IErMin= 2 ErrMin= 5.25D-03 ErrMax= 6.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-01 BMatP= 9.38D-01 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.05D-02 Coeff-Com: 0.269D+00 0.464D-01 0.986D-02 0.675D+00 Coeff-En: 0.157D+00 0.000D+00 0.000D+00 0.843D+00 Coeff: 0.262D+00 0.436D-01 0.927D-02 0.685D+00 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=2.40D-04 MaxDP=6.61D-02 DE=-4.73D+00 OVMax= 1.12D-01 Cycle 5 Pass 0 IDiag 1: RMSU= 1.84D-04 CP: 9.74D-01 8.26D-01 1.46D-01 7.94D-01 E= -2369.86019477223 Delta-E= -0.215775176236 Rises=F Damp=F DIIS: error= 2.12D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.86019477223 IErMin= 5 ErrMin= 2.12D-03 ErrMax= 2.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-02 BMatP= 8.77D-01 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.12D-02 Coeff-Com: 0.206D+00-0.146D+00-0.125D-01 0.414D+00 0.539D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.201D+00-0.143D+00-0.123D-01 0.405D+00 0.548D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.031 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=5.01D-02 DE=-2.16D-01 OVMax= 1.75D-01 Cycle 6 Pass 0 IDiag 1: RMSU= 1.16D-04 CP: 9.75D-01 8.14D-01 1.42D-01 8.09D-01 5.90D-01 E= -2369.86663420803 Delta-E= -0.006439435801 Rises=F Damp=F DIIS: error= 2.67D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.86663420803 IErMin= 5 ErrMin= 2.12D-03 ErrMax= 2.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-02 BMatP= 7.92D-02 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.12D-02 Coeff-Com: 0.873D-01-0.818D-01 0.196D-02 0.185D+00 0.449D+00 0.358D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.445D+00 0.555D+00 Coeff: 0.855D-01-0.801D-01 0.192D-02 0.181D+00 0.449D+00 0.363D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=8.09D-05 MaxDP=2.61D-02 DE=-6.44D-03 OVMax= 1.02D-01 Cycle 7 Pass 0 IDiag 1: RMSU= 5.01D-05 CP: 9.74D-01 8.21D-01 1.50D-01 8.15D-01 7.26D-01 CP: 5.03D-01 E= -2369.88415903005 Delta-E= -0.017524822021 Rises=F Damp=F DIIS: error= 9.74D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.88415903005 IErMin= 7 ErrMin= 9.74D-04 ErrMax= 9.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-03 BMatP= 6.23D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.74D-03 Coeff-Com: 0.355D-01-0.420D-01 0.577D-02 0.718D-01 0.250D+00 0.276D+00 Coeff-Com: 0.403D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.117D+00 Coeff-En: 0.883D+00 Coeff: 0.351D-01-0.416D-01 0.572D-02 0.711D-01 0.247D+00 0.274D+00 Coeff: 0.408D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=2.90D-05 MaxDP=7.15D-03 DE=-1.75D-02 OVMax= 2.15D-02 Cycle 8 Pass 0 IDiag 1: RMSU= 2.13D-05 CP: 9.74D-01 8.25D-01 1.51D-01 8.13D-01 7.43D-01 CP: 5.79D-01 6.55D-01 E= -2369.88631381366 Delta-E= -0.002154783605 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.88631381366 IErMin= 8 ErrMin= 2.50D-04 ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-03 BMatP= 8.00D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03 Coeff-Com: 0.185D-01-0.275D-01 0.314D-02 0.197D-01 0.694D-01 0.985D-01 Coeff-Com: 0.268D+00 0.550D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.999D-01 0.900D+00 Coeff: 0.185D-01-0.274D-01 0.313D-02 0.196D-01 0.693D-01 0.982D-01 Coeff: 0.268D+00 0.551D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=2.33D-03 DE=-2.15D-03 OVMax= 1.01D-02 Cycle 9 Pass 0 IDiag 1: RMSU= 1.21D-05 CP: 9.74D-01 8.22D-01 1.53D-01 8.12D-01 7.49D-01 CP: 5.79D-01 7.78D-01 9.55D-01 E= -2369.88651392973 Delta-E= -0.000200116070 Rises=F Damp=F DIIS: error= 3.04D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.88651392973 IErMin= 8 ErrMin= 2.50D-04 ErrMax= 3.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-04 BMatP= 1.27D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03 Coeff-Com: 0.118D-01-0.195D-01 0.103D-02 0.620D-03-0.151D-01-0.105D-02 Coeff-Com: 0.109D+00 0.479D+00 0.434D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.304D+00 0.696D+00 Coeff: 0.118D-01-0.195D-01 0.103D-02 0.618D-03-0.151D-01-0.104D-02 Coeff: 0.109D+00 0.478D+00 0.435D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=9.58D-06 MaxDP=2.87D-03 DE=-2.00D-04 OVMax= 9.11D-03 Cycle 10 Pass 0 IDiag 1: RMSU= 7.76D-06 CP: 9.74D-01 8.19D-01 1.54D-01 8.12D-01 7.49D-01 CP: 6.10D-01 8.16D-01 1.12D+00 9.57D-01 E= -2369.88672866287 Delta-E= -0.000214733142 Rises=F Damp=F DIIS: error= 7.90D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.88672866287 IErMin=10 ErrMin= 7.90D-05 ErrMax= 7.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 7.15D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D-02-0.929D-02 0.214D-03-0.378D-02-0.342D-01-0.352D-01 Coeff-Com: -0.262D-02 0.183D+00 0.314D+00 0.583D+00 Coeff: 0.568D-02-0.929D-02 0.214D-03-0.378D-02-0.342D-01-0.352D-01 Coeff: -0.262D-02 0.183D+00 0.314D+00 0.583D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=9.89D-06 MaxDP=1.50D-03 DE=-2.15D-04 OVMax= 2.58D-03 Cycle 11 Pass 0 IDiag 1: RMSU= 5.76D-06 CP: 9.74D-01 8.17D-01 1.54D-01 8.11D-01 7.51D-01 CP: 6.17D-01 8.84D-01 1.30D+00 1.35D+00 1.49D+00 E= -2369.88678397051 Delta-E= -0.000055307641 Rises=F Damp=F DIIS: error= 5.08D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2369.88678397051 IErMin=11 ErrMin= 5.08D-05 ErrMax= 5.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-05 BMatP= 1.20D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-02-0.382D-02 0.929D-04-0.271D-02-0.244D-01-0.298D-01 Coeff-Com: -0.292D-01 0.332D-01 0.150D+00 0.447D+00 0.457D+00 Coeff: 0.248D-02-0.382D-02 0.929D-04-0.271D-02-0.244D-01-0.298D-01 Coeff: -0.292D-01 0.332D-01 0.150D+00 0.447D+00 0.457D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=9.38D-06 MaxDP=1.40D-03 DE=-5.53D-05 OVMax= 1.51D-03 Cycle 12 Pass 0 IDiag 1: RMSU= 3.26D-06 CP: 9.74D-01 8.16D-01 1.54D-01 8.10D-01 7.52D-01 CP: 6.28D-01 9.29D-01 1.45D+00 1.62D+00 2.18D+00 CP: 1.80D+00 E= -2369.88682578513 Delta-E= -0.000041814624 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2369.88682578513 IErMin=12 ErrMin= 3.21D-05 ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 3.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-02-0.256D-02 0.106D-03-0.163D-02-0.161D-01-0.206D-01 Coeff-Com: -0.224D-01 0.115D-01 0.912D-01 0.289D+00 0.352D+00 0.317D+00 Coeff: 0.170D-02-0.256D-02 0.106D-03-0.163D-02-0.161D-01-0.206D-01 Coeff: -0.224D-01 0.115D-01 0.912D-01 0.289D+00 0.352D+00 0.317D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=7.11D-06 MaxDP=1.08D-03 DE=-4.18D-05 OVMax= 3.08D-04 Cycle 13 Pass 0 IDiag 1: RMSU= 1.31D-06 CP: 9.74D-01 8.16D-01 1.54D-01 8.10D-01 7.53D-01 CP: 6.34D-01 9.62D-01 1.54D+00 1.83D+00 2.68D+00 CP: 2.49D+00 1.62D+00 E= -2369.88684378152 Delta-E= -0.000017996393 Rises=F Damp=F DIIS: error= 3.70D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2369.88684378152 IErMin=12 ErrMin= 3.21D-05 ErrMax= 3.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-06 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-02-0.277D-02 0.138D-03-0.210D-02-0.199D-01-0.259D-01 Coeff-Com: -0.303D-01 0.568D-02 0.108D+00 0.370D+00 0.489D+00 0.616D+00 Coeff-Com: -0.510D+00 Coeff: 0.185D-02-0.277D-02 0.138D-03-0.210D-02-0.199D-01-0.259D-01 Coeff: -0.303D-01 0.568D-02 0.108D+00 0.370D+00 0.489D+00 0.616D+00 Coeff: -0.510D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=8.89D-06 MaxDP=1.37D-03 DE=-1.80D-05 OVMax= 1.56D-04 Cycle 14 Pass 0 IDiag 1: RMSU= 1.05D-06 CP: 9.74D-01 8.16D-01 1.55D-01 8.11D-01 7.52D-01 CP: 6.26D-01 9.21D-01 1.43D+00 1.59D+00 2.08D+00 CP: 1.62D+00 7.03D-01 -2.12D-01 E= -2369.88682972112 Delta-E= 0.000014060408 Rises=F Damp=F DIIS: error= 3.08D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -2369.88684378152 IErMin=14 ErrMin= 3.08D-05 ErrMax= 3.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-06 BMatP= 9.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.157D-02 0.128D-03-0.626D-03-0.109D-01-0.167D-01 Coeff-Com: -0.257D-01-0.280D-01 0.368D-01 0.193D+00 0.429D+00 0.134D+01 Coeff-Com: -0.276D+01 0.185D+01 Coeff: 0.118D-02-0.157D-02 0.128D-03-0.626D-03-0.109D-01-0.167D-01 Coeff: -0.257D-01-0.280D-01 0.368D-01 0.193D+00 0.429D+00 0.134D+01 Coeff: -0.276D+01 0.185D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=2.24D-05 MaxDP=3.40D-03 DE= 1.41D-05 OVMax= 4.41D-04 Cycle 15 Pass 0 IDiag 1: RMSU= 5.26D-06 CP: 9.74D-01 8.18D-01 1.55D-01 8.13D-01 7.54D-01 CP: 6.04D-01 8.21D-01 1.17D+00 1.12D+00 7.37D-01 CP: -5.38D-01 -1.81D+00 -3.00D+00 3.00D+00 E= -2369.88679561342 Delta-E= 0.000034107697 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -2369.88684378152 IErMin=15 ErrMin= 1.63D-05 ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-06 BMatP= 8.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.709D-03-0.909D-03 0.369D-04 0.454D-03-0.201D-02-0.465D-02 Coeff-Com: -0.987D-02-0.222D-01-0.675D-02 0.162D-01 0.155D+00 0.871D+00 Coeff-Com: -0.217D+01 0.153D+01 0.639D+00 Coeff: 0.709D-03-0.909D-03 0.369D-04 0.454D-03-0.201D-02-0.465D-02 Coeff: -0.987D-02-0.222D-01-0.675D-02 0.162D-01 0.155D+00 0.871D+00 Coeff: -0.217D+01 0.153D+01 0.639D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=1.46D-03 DE= 3.41D-05 OVMax= 5.97D-04 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Cycle 16 Pass 1 IDiag 1: E= -2369.88578211841 Delta-E= 0.001013495012 Rises=F Damp=F DIIS: error= 4.40D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.88578211841 IErMin= 1 ErrMin= 4.40D-04 ErrMax= 4.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-03 BMatP= 1.27D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.40D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=3.08D-04 MaxDP=2.81D-02 DE= 1.01D-03 OVMax= 2.86D-03 Cycle 17 Pass 1 IDiag 1: RMSU= 3.06D-04 CP: 9.85D-01 E= -2369.88608140712 Delta-E= -0.000299288709 Rises=F Damp=F DIIS: error= 3.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.88608140712 IErMin= 2 ErrMin= 3.42D-05 ErrMax= 3.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 1.27D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-01 0.988D+00 Coeff: 0.120D-01 0.988D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=3.18D-06 MaxDP=1.16D-03 DE=-2.99D-04 OVMax= 2.45D-03 Cycle 18 Pass 1 IDiag 1: RMSU= 3.18D-06 CP: 9.85D-01 1.00D+00 E= -2369.88606511559 Delta-E= 0.000016291532 Rises=F Damp=F DIIS: error= 8.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.88608140712 IErMin= 2 ErrMin= 3.42D-05 ErrMax= 8.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-05 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-03 0.702D+00 0.299D+00 Coeff: -0.177D-03 0.702D+00 0.299D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=6.40D-04 DE= 1.63D-05 OVMax= 2.04D-03 Cycle 19 Pass 1 IDiag 1: RMSU= 9.68D-07 CP: 9.85D-01 1.00D+00 4.22D-01 E= -2369.88608489362 Delta-E= -0.000019778037 Rises=F Damp=F DIIS: error= 6.96D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.88608489362 IErMin= 4 ErrMin= 6.96D-06 ErrMax= 6.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-03 0.424D+00 0.194D+00 0.382D+00 Coeff: -0.466D-03 0.424D+00 0.194D+00 0.382D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=4.09D-07 MaxDP=1.34D-04 DE=-1.98D-05 OVMax= 4.40D-04 Cycle 20 Pass 1 IDiag 1: RMSU= 3.31D-07 CP: 9.85D-01 1.00D+00 4.27D-01 7.54D-01 E= -2369.88608525936 Delta-E= -0.000000365740 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.88608525936 IErMin= 5 ErrMin= 3.37D-06 ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-03 0.207D+00 0.964D-01 0.259D+00 0.438D+00 Coeff: -0.290D-03 0.207D+00 0.964D-01 0.259D+00 0.438D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=2.97D-05 DE=-3.66D-07 OVMax= 1.29D-04 Cycle 21 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 9.85D-01 1.00D+00 4.16D-01 7.90D-01 8.91D-01 E= -2369.88608528723 Delta-E= -0.000000027865 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.88608528723 IErMin= 6 ErrMin= 2.74D-06 ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-08 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-03 0.596D-01 0.281D-01 0.112D+00 0.354D+00 0.447D+00 Coeff: -0.115D-03 0.596D-01 0.281D-01 0.112D+00 0.354D+00 0.447D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=7.37D-08 MaxDP=2.72D-05 DE=-2.79D-08 OVMax= 8.94D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 5.84D-08 CP: 9.85D-01 1.00D+00 4.23D-01 7.87D-01 9.56D-01 CP: 6.95D-01 E= -2369.88608529762 Delta-E= -0.000000010395 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.88608529762 IErMin= 7 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 4.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-04 0.883D-02 0.449D-02 0.429D-01 0.199D+00 0.364D+00 Coeff-Com: 0.381D+00 Coeff: -0.417D-04 0.883D-02 0.449D-02 0.429D-01 0.199D+00 0.364D+00 Coeff: 0.381D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=3.74D-08 MaxDP=9.57D-06 DE=-1.04D-08 OVMax= 4.23D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 2.43D-08 CP: 9.85D-01 1.00D+00 4.20D-01 7.99D-01 9.51D-01 CP: 8.25D-01 6.56D-01 E= -2369.88608530111 Delta-E= -0.000000003492 Rises=F Damp=F DIIS: error= 3.66D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.88608530111 IErMin= 8 ErrMin= 3.66D-07 ErrMax= 3.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.925D-05-0.436D-02-0.187D-02 0.132D-01 0.810D-01 0.190D+00 Coeff-Com: 0.274D+00 0.448D+00 Coeff: -0.925D-05-0.436D-02-0.187D-02 0.132D-01 0.810D-01 0.190D+00 Coeff: 0.274D+00 0.448D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=7.64D-06 DE=-3.49D-09 OVMax= 2.74D-05 Cycle 24 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 9.85D-01 1.00D+00 4.23D-01 7.99D-01 9.61D-01 CP: 7.97D-01 7.61D-01 7.38D-01 E= -2369.88608530156 Delta-E= -0.000000000447 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.88608530156 IErMin= 9 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-10 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-05-0.562D-02-0.267D-02-0.128D-02-0.140D-02 0.302D-01 Coeff-Com: 0.632D-01 0.341D+00 0.577D+00 Coeff: 0.407D-05-0.562D-02-0.267D-02-0.128D-02-0.140D-02 0.302D-01 Coeff: 0.632D-01 0.341D+00 0.577D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=7.58D-09 MaxDP=2.53D-06 DE=-4.47D-10 OVMax= 4.45D-06 Cycle 25 Pass 1 IDiag 1: RMSU= 5.57D-09 CP: 9.85D-01 1.00D+00 4.22D-01 8.01D-01 9.61D-01 CP: 8.13D-01 7.62D-01 9.01D-01 9.92D-01 E= -2369.88608530175 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 5.92D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.88608530175 IErMin=10 ErrMin= 5.92D-08 ErrMax= 5.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-11 BMatP= 4.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.558D-05-0.263D-02-0.133D-02-0.373D-02-0.222D-01-0.291D-01 Coeff-Com: -0.382D-01 0.110D+00 0.343D+00 0.645D+00 Coeff: 0.558D-05-0.263D-02-0.133D-02-0.373D-02-0.222D-01-0.291D-01 Coeff: -0.382D-01 0.110D+00 0.343D+00 0.645D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=4.41D-09 MaxDP=1.45D-06 DE=-1.87D-10 OVMax= 2.19D-06 Cycle 26 Pass 1 IDiag 1: RMSU= 3.19D-09 CP: 9.85D-01 1.00D+00 4.22D-01 8.02D-01 9.61D-01 CP: 8.19D-01 7.68D-01 9.60D-01 1.13D+00 1.24D+00 E= -2369.88608530182 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 5.01D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2369.88608530182 IErMin=11 ErrMin= 5.01D-08 ErrMax= 5.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 6.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-05-0.214D-03-0.177D-03-0.210D-02-0.154D-01-0.284D-01 Coeff-Com: -0.457D-01-0.134D-01 0.802D-01 0.499D+00 0.527D+00 Coeff: 0.274D-05-0.214D-03-0.177D-03-0.210D-02-0.154D-01-0.284D-01 Coeff: -0.457D-01-0.134D-01 0.802D-01 0.499D+00 0.527D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=2.62D-09 MaxDP=1.24D-06 DE=-7.55D-11 OVMax= 3.28D-06 Cycle 27 Pass 1 IDiag 1: RMSU= 1.77D-09 CP: 9.85D-01 1.00D+00 4.22D-01 8.02D-01 9.62D-01 CP: 8.20D-01 7.81D-01 9.78D-01 1.22D+00 1.37D+00 CP: 7.61D-01 E= -2369.88608530182 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 2.63D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2369.88608530182 IErMin=12 ErrMin= 2.63D-08 ErrMax= 2.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-12 BMatP= 3.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-06 0.749D-03 0.318D-03-0.495D-03-0.526D-02-0.131D-01 Coeff-Com: -0.239D-01-0.482D-01-0.577D-01 0.150D+00 0.399D+00 0.598D+00 Coeff: 0.243D-06 0.749D-03 0.318D-03-0.495D-03-0.526D-02-0.131D-01 Coeff: -0.239D-01-0.482D-01-0.577D-01 0.150D+00 0.399D+00 0.598D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.43D-09 MaxDP=2.72D-07 DE= 6.37D-12 OVMax= 8.19D-07 SCF Done: E(UB97D) = -2369.88608530 A.U. after 27 cycles NFock= 27 Conv=0.14D-08 -V/T= 2.0032 = 0.0000 = 0.0000 = 1.0000 = 2.0118 S= 1.0039 = 0.000000000000E+00 KE= 2.362370704671D+03 PE=-1.590340755910D+04 EE= 5.999038597428D+03 Annihilation of the first spin contaminant: S**2 before annihilation 2.0118, after 2.0001 Leave Link 502 at Mon Aug 1 18:45:10 2016, MaxMem= 2147483648 cpu: 33392.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. Hyperfine terms turned off by default for NAtoms > 100. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 3-A. Alpha occ. eigenvalues -- -76.27062 -76.25062 -65.37071 -9.91631 -9.91491 Alpha occ. eigenvalues -- -9.91387 -9.91324 -9.91259 -9.91203 -9.91014 Alpha occ. eigenvalues -- -9.90821 -9.90617 -9.90577 -9.90421 -9.90417 Alpha occ. eigenvalues -- -9.90396 -9.90305 -9.90253 -9.90009 -9.89969 Alpha occ. eigenvalues -- -9.89804 -9.89552 -9.89459 -9.89426 -9.89404 Alpha occ. eigenvalues -- -9.89282 -9.89160 -9.89123 -9.89106 -9.88918 Alpha occ. eigenvalues -- -9.88855 -9.88740 -9.88726 -9.88602 -9.88546 Alpha occ. eigenvalues -- -9.88545 -9.88428 -9.88335 -9.88169 -6.34248 Alpha occ. eigenvalues -- -6.32329 -5.07572 -4.56685 -4.56650 -4.56337 Alpha occ. eigenvalues -- -4.54764 -4.54749 -4.54250 -3.49341 -3.49296 Alpha occ. eigenvalues -- -3.49097 -0.78845 -0.78392 -0.78154 -0.77670 Alpha occ. eigenvalues -- -0.71829 -0.71308 -0.71111 -0.70918 -0.70809 Alpha occ. eigenvalues -- -0.70544 -0.70353 -0.70049 -0.63857 -0.63601 Alpha occ. eigenvalues -- -0.63185 -0.63026 -0.62834 -0.62589 -0.61613 Alpha occ. eigenvalues -- -0.61350 -0.60951 -0.60873 -0.60539 -0.60422 Alpha occ. eigenvalues -- -0.56038 -0.54569 -0.51844 -0.51548 -0.51198 Alpha occ. eigenvalues -- -0.51064 -0.50872 -0.50534 -0.49699 -0.48585 Alpha occ. eigenvalues -- -0.44506 -0.43854 -0.43262 -0.43120 -0.42759 Alpha occ. eigenvalues -- -0.42359 -0.42075 -0.40729 -0.38999 -0.38718 Alpha occ. eigenvalues -- -0.38289 -0.38230 -0.38063 -0.37845 -0.37656 Alpha occ. eigenvalues -- -0.37379 -0.37137 -0.37022 -0.36819 -0.36724 Alpha occ. eigenvalues -- -0.36575 -0.36559 -0.36327 -0.36056 -0.35881 Alpha occ. eigenvalues -- -0.35514 -0.35335 -0.35227 -0.35158 -0.35117 Alpha occ. eigenvalues -- -0.34959 -0.34804 -0.34742 -0.34678 -0.34590 Alpha occ. eigenvalues -- -0.34351 -0.34122 -0.33605 -0.32891 -0.32428 Alpha occ. eigenvalues -- -0.31992 -0.31681 -0.31559 -0.31362 -0.30495 Alpha occ. eigenvalues -- -0.30149 -0.29761 -0.29639 -0.29416 -0.29131 Alpha occ. eigenvalues -- -0.28937 -0.28772 -0.28312 -0.27922 -0.27429 Alpha occ. eigenvalues -- -0.27190 -0.23874 -0.22134 -0.21577 -0.21413 Alpha occ. eigenvalues -- -0.21067 -0.20884 -0.20406 -0.20237 -0.19703 Alpha occ. eigenvalues -- -0.17372 -0.16610 -0.13877 Alpha virt. eigenvalues -- -0.05362 -0.04423 -0.04103 -0.03559 -0.03031 Alpha virt. eigenvalues -- -0.02715 -0.02562 -0.02020 -0.01613 0.00163 Alpha virt. eigenvalues -- 0.00395 0.01650 0.02130 0.02199 0.02640 Alpha virt. eigenvalues -- 0.02876 0.03381 0.03974 0.04165 0.04259 Alpha virt. eigenvalues -- 0.04389 0.04609 0.05293 0.05387 0.05600 Alpha virt. eigenvalues -- 0.05839 0.05847 0.06033 0.06553 0.06620 Alpha virt. eigenvalues -- 0.06791 0.07027 0.07105 0.07480 0.07753 Alpha virt. eigenvalues -- 0.07935 0.08010 0.08107 0.08342 0.08565 Alpha virt. eigenvalues -- 0.08788 0.09024 0.09065 0.09280 0.09663 Alpha virt. eigenvalues -- 0.09802 0.10035 0.10302 0.10454 0.10541 Alpha virt. eigenvalues -- 0.10885 0.11095 0.11189 0.11320 0.11412 Alpha virt. eigenvalues -- 0.11577 0.11720 0.11739 0.12211 0.12300 Alpha virt. eigenvalues -- 0.12575 0.12728 0.12842 0.13018 0.13297 Alpha virt. eigenvalues -- 0.13393 0.13489 0.13732 0.13780 0.13976 Alpha virt. eigenvalues -- 0.14158 0.14384 0.14535 0.14989 0.15163 Alpha virt. eigenvalues -- 0.15288 0.15676 0.15847 0.16001 0.16177 Alpha virt. eigenvalues -- 0.16360 0.16676 0.16919 0.17253 0.17266 Alpha virt. eigenvalues -- 0.17463 0.17549 0.17798 0.17858 0.18150 Alpha virt. eigenvalues -- 0.18266 0.18542 0.18717 0.19055 0.19179 Alpha virt. eigenvalues -- 0.19198 0.19609 0.19788 0.19957 0.20115 Alpha virt. eigenvalues -- 0.20391 0.20482 0.20749 0.20899 0.21035 Alpha virt. eigenvalues -- 0.21166 0.21473 0.21593 0.21924 0.22009 Alpha virt. eigenvalues -- 0.22136 0.22270 0.22692 0.22923 0.23015 Alpha virt. eigenvalues -- 0.23266 0.23475 0.23754 0.23990 0.24234 Alpha virt. eigenvalues -- 0.24308 0.24423 0.24579 0.24812 0.25012 Alpha virt. eigenvalues -- 0.25116 0.25268 0.25394 0.25784 0.25809 Alpha virt. eigenvalues -- 0.26000 0.26234 0.26421 0.26605 0.26905 Alpha virt. eigenvalues -- 0.27067 0.27246 0.27320 0.27595 0.27770 Alpha virt. eigenvalues -- 0.27892 0.28007 0.28065 0.28270 0.28504 Alpha virt. eigenvalues -- 0.28629 0.28714 0.28770 0.28971 0.29101 Alpha virt. eigenvalues -- 0.29338 0.29481 0.29637 0.29682 0.29906 Alpha virt. eigenvalues -- 0.29954 0.30092 0.30242 0.30317 0.30429 Alpha virt. eigenvalues -- 0.30807 0.30949 0.31048 0.31189 0.31377 Alpha virt. eigenvalues -- 0.31448 0.31521 0.31791 0.31913 0.32009 Alpha virt. eigenvalues -- 0.32276 0.32396 0.32619 0.32731 0.33019 Alpha virt. eigenvalues -- 0.33165 0.33293 0.33459 0.33617 0.33892 Alpha virt. eigenvalues -- 0.34132 0.34194 0.34415 0.34614 0.34712 Alpha virt. eigenvalues -- 0.35173 0.35380 0.35419 0.35748 0.35961 Alpha virt. eigenvalues -- 0.36178 0.36332 0.36709 0.36937 0.37031 Alpha virt. eigenvalues -- 0.37340 0.37451 0.37630 0.37866 0.38211 Alpha virt. eigenvalues -- 0.38425 0.38510 0.38728 0.38985 0.39049 Alpha virt. eigenvalues -- 0.39217 0.39539 0.39671 0.39689 0.39855 Alpha virt. eigenvalues -- 0.40077 0.40208 0.40457 0.40548 0.40678 Alpha virt. eigenvalues -- 0.40817 0.40947 0.41028 0.41125 0.41278 Alpha virt. eigenvalues -- 0.41453 0.41698 0.41904 0.42166 0.42207 Alpha virt. eigenvalues -- 0.42517 0.42579 0.42728 0.42812 0.42978 Alpha virt. eigenvalues -- 0.43096 0.43246 0.43458 0.43775 0.43818 Alpha virt. eigenvalues -- 0.44199 0.44410 0.44458 0.44550 0.44803 Alpha virt. eigenvalues -- 0.45034 0.45255 0.45288 0.45411 0.45678 Alpha virt. eigenvalues -- 0.45769 0.46009 0.46108 0.46293 0.46476 Alpha virt. eigenvalues -- 0.46556 0.46659 0.46954 0.47200 0.47235 Alpha virt. eigenvalues -- 0.47376 0.47647 0.47769 0.48104 0.48186 Alpha virt. eigenvalues -- 0.48361 0.48503 0.48613 0.48865 0.49110 Alpha virt. eigenvalues -- 0.49211 0.49383 0.49648 0.49774 0.49831 Alpha virt. eigenvalues -- 0.49919 0.50045 0.50199 0.50428 0.50511 Alpha virt. eigenvalues -- 0.50686 0.50777 0.51002 0.51139 0.51378 Alpha virt. eigenvalues -- 0.51426 0.51561 0.51652 0.51733 0.51852 Alpha virt. eigenvalues -- 0.52023 0.52092 0.52195 0.52493 0.52602 Alpha virt. eigenvalues -- 0.52731 0.52857 0.52988 0.53119 0.53186 Alpha virt. eigenvalues -- 0.53477 0.53565 0.53709 0.53851 0.54029 Alpha virt. eigenvalues -- 0.54119 0.54301 0.54334 0.54622 0.54819 Alpha virt. eigenvalues -- 0.54911 0.55101 0.55155 0.55262 0.55456 Alpha virt. eigenvalues -- 0.55562 0.55719 0.55880 0.55982 0.56076 Alpha virt. eigenvalues -- 0.56133 0.56275 0.56537 0.56761 0.56900 Alpha virt. eigenvalues -- 0.57060 0.57316 0.57442 0.57533 0.57681 Alpha virt. eigenvalues -- 0.57818 0.58035 0.58177 0.58466 0.58526 Alpha virt. eigenvalues -- 0.58816 0.58883 0.58935 0.59120 0.59314 Alpha virt. eigenvalues -- 0.59569 0.59718 0.59731 0.59920 0.59968 Alpha virt. eigenvalues -- 0.60248 0.60360 0.60495 0.60658 0.60682 Alpha virt. eigenvalues -- 0.60769 0.60993 0.61183 0.61381 0.61507 Alpha virt. eigenvalues -- 0.61707 0.61907 0.61967 0.62219 0.62417 Alpha virt. eigenvalues -- 0.62579 0.62739 0.62925 0.63010 0.63220 Alpha virt. eigenvalues -- 0.63381 0.63434 0.63577 0.63996 0.64237 Alpha virt. eigenvalues -- 0.64292 0.64550 0.64899 0.64954 0.65074 Alpha virt. eigenvalues -- 0.65262 0.65522 0.65581 0.65856 0.65935 Alpha virt. eigenvalues -- 0.66148 0.66397 0.66559 0.66797 0.66871 Alpha virt. eigenvalues -- 0.67007 0.67288 0.67348 0.67493 0.67744 Alpha virt. eigenvalues -- 0.67847 0.68002 0.68398 0.68474 0.68679 Alpha virt. eigenvalues -- 0.68820 0.69083 0.69157 0.69256 0.69500 Alpha virt. eigenvalues -- 0.69830 0.69898 0.70044 0.70355 0.70579 Alpha virt. eigenvalues -- 0.70709 0.70908 0.70943 0.71234 0.71286 Alpha virt. eigenvalues -- 0.71461 0.71574 0.71912 0.72085 0.72138 Alpha virt. eigenvalues -- 0.72524 0.72567 0.72833 0.73061 0.73246 Alpha virt. eigenvalues -- 0.73332 0.73626 0.73927 0.74025 0.74147 Alpha virt. eigenvalues -- 0.74287 0.74377 0.74636 0.74725 0.74972 Alpha virt. eigenvalues -- 0.75191 0.75235 0.75501 0.75550 0.75892 Alpha virt. eigenvalues -- 0.75929 0.76364 0.76511 0.76670 0.76991 Alpha virt. eigenvalues -- 0.77251 0.77267 0.77516 0.77565 0.77695 Alpha virt. eigenvalues -- 0.78100 0.78183 0.78446 0.78585 0.78698 Alpha virt. eigenvalues -- 0.78842 0.79159 0.79256 0.79424 0.79560 Alpha virt. eigenvalues -- 0.79793 0.79903 0.80129 0.80398 0.80670 Alpha virt. eigenvalues -- 0.81074 0.81210 0.81269 0.81366 0.81777 Alpha virt. eigenvalues -- 0.81884 0.82020 0.82223 0.82500 0.82612 Alpha virt. eigenvalues -- 0.82847 0.83109 0.83289 0.83355 0.83649 Alpha virt. eigenvalues -- 0.83857 0.84005 0.84075 0.84208 0.84368 Alpha virt. eigenvalues -- 0.84441 0.84789 0.85178 0.85308 0.85445 Alpha virt. eigenvalues -- 0.85656 0.85904 0.86104 0.86175 0.86315 Alpha virt. eigenvalues -- 0.86578 0.86681 0.86932 0.87120 0.87367 Alpha virt. eigenvalues -- 0.87477 0.87746 0.87774 0.88412 0.88466 Alpha virt. eigenvalues -- 0.88710 0.88971 0.89249 0.89479 0.89611 Alpha virt. eigenvalues -- 0.89758 0.89903 0.89981 0.90131 0.90313 Alpha virt. eigenvalues -- 0.90692 0.90835 0.91035 0.91209 0.91427 Alpha virt. eigenvalues -- 0.91530 0.91689 0.91964 0.92230 0.92354 Alpha virt. eigenvalues -- 0.92484 0.92622 0.92893 0.93089 0.93227 Alpha virt. eigenvalues -- 0.93380 0.93634 0.93960 0.94173 0.94322 Alpha virt. eigenvalues -- 0.94472 0.94683 0.94807 0.95024 0.95311 Alpha virt. eigenvalues -- 0.95335 0.95529 0.95829 0.95959 0.96225 Alpha virt. eigenvalues -- 0.96458 0.96618 0.96882 0.96961 0.97283 Alpha virt. eigenvalues -- 0.97299 0.97481 0.97789 0.97907 0.97977 Alpha virt. eigenvalues -- 0.98168 0.98383 0.98654 0.98683 0.99404 Alpha virt. eigenvalues -- 0.99508 0.99616 0.99746 0.99965 1.00216 Alpha virt. eigenvalues -- 1.00330 1.00424 1.00681 1.00824 1.01153 Alpha virt. eigenvalues -- 1.01282 1.01388 1.01790 1.02122 1.02303 Alpha virt. eigenvalues -- 1.02415 1.02526 1.02620 1.02818 1.02972 Alpha virt. eigenvalues -- 1.03154 1.03686 1.03966 1.04168 1.04428 Alpha virt. eigenvalues -- 1.04605 1.04718 1.04860 1.05034 1.05547 Alpha virt. eigenvalues -- 1.05628 1.05807 1.06036 1.06222 1.06365 Alpha virt. eigenvalues -- 1.06569 1.06857 1.07133 1.07236 1.07344 Alpha virt. eigenvalues -- 1.07734 1.07925 1.08075 1.08458 1.08609 Alpha virt. eigenvalues -- 1.08859 1.09004 1.09197 1.09307 1.09605 Alpha virt. eigenvalues -- 1.09670 1.09838 1.10167 1.10495 1.10720 Alpha virt. eigenvalues -- 1.10967 1.11156 1.11320 1.11462 1.11557 Alpha virt. eigenvalues -- 1.11848 1.12028 1.12321 1.12694 1.12752 Alpha virt. eigenvalues -- 1.12998 1.13513 1.13653 1.13704 1.13957 Alpha virt. eigenvalues -- 1.14070 1.14242 1.14641 1.14860 1.14897 Alpha virt. eigenvalues -- 1.15128 1.15278 1.15422 1.15508 1.15759 Alpha virt. eigenvalues -- 1.15944 1.15951 1.16337 1.16515 1.16768 Alpha virt. eigenvalues -- 1.16780 1.16962 1.17182 1.17443 1.17680 Alpha virt. eigenvalues -- 1.17735 1.17946 1.18139 1.18204 1.18509 Alpha virt. eigenvalues -- 1.18678 1.18829 1.18928 1.19196 1.19531 Alpha virt. eigenvalues -- 1.19792 1.19831 1.20177 1.20246 1.20415 Alpha virt. eigenvalues -- 1.20610 1.20708 1.20854 1.21263 1.21505 Alpha virt. eigenvalues -- 1.21519 1.21764 1.21870 1.22280 1.22311 Alpha virt. eigenvalues -- 1.22541 1.22744 1.22957 1.23251 1.23551 Alpha virt. eigenvalues -- 1.23650 1.23758 1.24066 1.24277 1.24305 Alpha virt. eigenvalues -- 1.24512 1.24727 1.25088 1.25152 1.25345 Alpha virt. eigenvalues -- 1.25662 1.25855 1.25922 1.26159 1.26616 Alpha virt. eigenvalues -- 1.26689 1.26806 1.27020 1.27204 1.27500 Alpha virt. eigenvalues -- 1.27632 1.27683 1.27819 1.28091 1.28258 Alpha virt. eigenvalues -- 1.28410 1.28701 1.28811 1.28977 1.29063 Alpha virt. eigenvalues -- 1.29197 1.29483 1.29656 1.29745 1.30030 Alpha virt. eigenvalues -- 1.30157 1.30323 1.30612 1.30733 1.31086 Alpha virt. eigenvalues -- 1.31252 1.31290 1.31452 1.31803 1.31919 Alpha virt. eigenvalues -- 1.32051 1.32288 1.32557 1.32626 1.32878 Alpha virt. eigenvalues -- 1.33084 1.33268 1.33545 1.33695 1.33814 Alpha virt. eigenvalues -- 1.33903 1.34265 1.34405 1.34590 1.34816 Alpha virt. eigenvalues -- 1.34868 1.35118 1.35352 1.35544 1.35686 Alpha virt. eigenvalues -- 1.35927 1.36012 1.36115 1.36289 1.36640 Alpha virt. eigenvalues -- 1.36786 1.37025 1.37111 1.37274 1.37482 Alpha virt. eigenvalues -- 1.37642 1.37916 1.38114 1.38383 1.38537 Alpha virt. eigenvalues -- 1.38786 1.38804 1.38992 1.39113 1.39236 Alpha virt. eigenvalues -- 1.39538 1.39844 1.39907 1.40151 1.40410 Alpha virt. eigenvalues -- 1.40464 1.40687 1.40822 1.40927 1.41093 Alpha virt. eigenvalues -- 1.41298 1.41494 1.41572 1.41697 1.41962 Alpha virt. eigenvalues -- 1.42129 1.42400 1.42609 1.42914 1.42971 Alpha virt. eigenvalues -- 1.43147 1.43287 1.43453 1.43877 1.43944 Alpha virt. eigenvalues -- 1.44260 1.44398 1.44639 1.44815 1.44908 Alpha virt. eigenvalues -- 1.44998 1.45206 1.45389 1.45609 1.46077 Alpha virt. eigenvalues -- 1.46269 1.46296 1.46501 1.46680 1.46759 Alpha virt. eigenvalues -- 1.46936 1.47389 1.47523 1.47669 1.47886 Alpha virt. eigenvalues -- 1.47965 1.48238 1.48392 1.48887 1.48990 Alpha virt. eigenvalues -- 1.49236 1.49246 1.49545 1.49675 1.49802 Alpha virt. eigenvalues -- 1.50166 1.50391 1.50621 1.50938 1.51375 Alpha virt. eigenvalues -- 1.51445 1.51609 1.51737 1.51950 1.52189 Alpha virt. eigenvalues -- 1.52232 1.52338 1.52435 1.52850 1.52977 Alpha virt. eigenvalues -- 1.53248 1.53351 1.53663 1.53707 1.54004 Alpha virt. eigenvalues -- 1.54419 1.54481 1.54725 1.54815 1.54951 Alpha virt. eigenvalues -- 1.55013 1.55232 1.55616 1.55797 1.56075 Alpha virt. eigenvalues -- 1.56219 1.56388 1.56620 1.56737 1.57028 Alpha virt. eigenvalues -- 1.57198 1.57261 1.57500 1.57832 1.58037 Alpha virt. eigenvalues -- 1.58189 1.58471 1.58608 1.59109 1.59341 Alpha virt. eigenvalues -- 1.59568 1.59742 1.59835 1.60147 1.60376 Alpha virt. eigenvalues -- 1.60437 1.60618 1.60942 1.61124 1.61251 Alpha virt. eigenvalues -- 1.61343 1.61497 1.61828 1.62079 1.62314 Alpha virt. eigenvalues -- 1.62344 1.62519 1.62899 1.63003 1.63181 Alpha virt. eigenvalues -- 1.63506 1.63761 1.63812 1.64070 1.64395 Alpha virt. eigenvalues -- 1.64505 1.64808 1.64900 1.65217 1.65540 Alpha virt. eigenvalues -- 1.65582 1.65870 1.66223 1.66439 1.66471 Alpha virt. eigenvalues -- 1.66609 1.66913 1.67311 1.67563 1.67885 Alpha virt. eigenvalues -- 1.67956 1.68085 1.68408 1.68777 1.68898 Alpha virt. eigenvalues -- 1.69096 1.69288 1.69595 1.69704 1.69964 Alpha virt. eigenvalues -- 1.70194 1.70607 1.70732 1.71042 1.71199 Alpha virt. eigenvalues -- 1.71304 1.71775 1.72186 1.72367 1.72575 Alpha virt. eigenvalues -- 1.72774 1.72802 1.72995 1.73500 1.73595 Alpha virt. eigenvalues -- 1.73748 1.73873 1.74026 1.74251 1.74369 Alpha virt. eigenvalues -- 1.74555 1.74729 1.74821 1.74913 1.75487 Alpha virt. eigenvalues -- 1.75748 1.75893 1.76130 1.76288 1.76370 Alpha virt. eigenvalues -- 1.76617 1.76766 1.76907 1.77041 1.77279 Alpha virt. eigenvalues -- 1.77558 1.78040 1.78139 1.78248 1.78378 Alpha virt. eigenvalues -- 1.78850 1.78927 1.79114 1.79177 1.79504 Alpha virt. eigenvalues -- 1.79749 1.79787 1.80054 1.80145 1.80416 Alpha virt. eigenvalues -- 1.80951 1.80996 1.81294 1.81465 1.81770 Alpha virt. eigenvalues -- 1.81835 1.82000 1.82234 1.82660 1.82688 Alpha virt. eigenvalues -- 1.82839 1.83233 1.83405 1.83673 1.84047 Alpha virt. eigenvalues -- 1.84133 1.84271 1.84517 1.84751 1.84777 Alpha virt. eigenvalues -- 1.85250 1.85269 1.85469 1.85543 1.85836 Alpha virt. eigenvalues -- 1.85880 1.86095 1.86265 1.86549 1.86808 Alpha virt. eigenvalues -- 1.86934 1.87181 1.87365 1.87595 1.87723 Alpha virt. eigenvalues -- 1.88016 1.88166 1.88240 1.88535 1.88736 Alpha virt. eigenvalues -- 1.88928 1.89070 1.89414 1.89638 1.89815 Alpha virt. eigenvalues -- 1.89896 1.90103 1.90167 1.90356 1.90573 Alpha virt. eigenvalues -- 1.90674 1.90919 1.91365 1.91468 1.91593 Alpha virt. eigenvalues -- 1.91929 1.92160 1.92360 1.92391 1.92645 Alpha virt. eigenvalues -- 1.93330 1.93458 1.93645 1.94007 1.94266 Alpha virt. eigenvalues -- 1.94508 1.94870 1.94979 1.95215 1.95259 Alpha virt. eigenvalues -- 1.95576 1.95748 1.96223 1.96389 1.96420 Alpha virt. eigenvalues -- 1.96805 1.97071 1.97600 1.97755 1.97955 Alpha virt. eigenvalues -- 1.98341 1.98582 1.98798 1.98828 1.99222 Alpha virt. eigenvalues -- 1.99509 1.99849 2.00387 2.00681 2.00874 Alpha virt. eigenvalues -- 2.01301 2.01353 2.01917 2.02112 2.02915 Alpha virt. eigenvalues -- 2.02976 2.03237 2.03581 2.03880 2.04125 Alpha virt. eigenvalues -- 2.04253 2.04454 2.05573 2.05994 2.06351 Alpha virt. eigenvalues -- 2.06631 2.06845 2.06901 2.07266 2.07811 Alpha virt. eigenvalues -- 2.08511 2.08745 2.09052 2.09322 2.09745 Alpha virt. eigenvalues -- 2.10008 2.10227 2.10368 2.10453 2.10674 Alpha virt. eigenvalues -- 2.11167 2.11184 2.11462 2.11561 2.11741 Alpha virt. eigenvalues -- 2.12106 2.12444 2.12454 2.12784 2.13043 Alpha virt. eigenvalues -- 2.13175 2.13299 2.13605 2.13665 2.13828 Alpha virt. eigenvalues -- 2.14004 2.14257 2.14404 2.14691 2.14847 Alpha virt. eigenvalues -- 2.15139 2.15633 2.15820 2.15894 2.16067 Alpha virt. eigenvalues -- 2.16086 2.16234 2.16509 2.16684 2.17003 Alpha virt. eigenvalues -- 2.17268 2.17606 2.17981 2.18381 2.18627 Alpha virt. eigenvalues -- 2.18959 2.19131 2.19319 2.19486 2.19706 Alpha virt. eigenvalues -- 2.19774 2.20105 2.20349 2.20534 2.20926 Alpha virt. eigenvalues -- 2.21380 2.21588 2.21855 2.22160 2.22286 Alpha virt. eigenvalues -- 2.22598 2.22903 2.23327 2.23725 2.23925 Alpha virt. eigenvalues -- 2.24283 2.24389 2.24454 2.24954 2.25116 Alpha virt. eigenvalues -- 2.25385 2.25732 2.25843 2.26102 2.26342 Alpha virt. eigenvalues -- 2.26459 2.27087 2.27186 2.27317 2.27645 Alpha virt. eigenvalues -- 2.27865 2.27970 2.28226 2.28729 2.28951 Alpha virt. eigenvalues -- 2.29146 2.29502 2.29596 2.29764 2.30233 Alpha virt. eigenvalues -- 2.30799 2.30976 2.31028 2.31584 2.31755 Alpha virt. eigenvalues -- 2.32013 2.32611 2.32973 2.33151 2.33417 Alpha virt. eigenvalues -- 2.33654 2.34138 2.34507 2.34909 2.35138 Alpha virt. eigenvalues -- 2.35246 2.35519 2.35863 2.36159 2.36476 Alpha virt. eigenvalues -- 2.36761 2.37027 2.37108 2.37292 2.37569 Alpha virt. eigenvalues -- 2.37753 2.38151 2.38534 2.38809 2.38992 Alpha virt. eigenvalues -- 2.39369 2.39596 2.40236 2.40479 2.40680 Alpha virt. eigenvalues -- 2.40966 2.41338 2.41643 2.41920 2.42357 Alpha virt. eigenvalues -- 2.42663 2.43013 2.43107 2.43388 2.43668 Alpha virt. eigenvalues -- 2.43842 2.44470 2.44606 2.44770 2.45298 Alpha virt. eigenvalues -- 2.45443 2.45584 2.45900 2.46260 2.46433 Alpha virt. eigenvalues -- 2.46764 2.46964 2.47149 2.47433 2.47720 Alpha virt. eigenvalues -- 2.47906 2.48189 2.48428 2.48578 2.48862 Alpha virt. eigenvalues -- 2.49260 2.49724 2.49775 2.49968 2.50164 Alpha virt. eigenvalues -- 2.50760 2.51008 2.51117 2.51490 2.51778 Alpha virt. eigenvalues -- 2.52081 2.52222 2.52357 2.52613 2.52811 Alpha virt. eigenvalues -- 2.52923 2.53671 2.53839 2.54087 2.54255 Alpha virt. eigenvalues -- 2.54587 2.54629 2.54997 2.55084 2.55314 Alpha virt. eigenvalues -- 2.55749 2.55979 2.56168 2.56712 2.56794 Alpha virt. eigenvalues -- 2.57068 2.57691 2.57998 2.58234 2.58420 Alpha virt. eigenvalues -- 2.58674 2.59133 2.59409 2.59765 2.60172 Alpha virt. eigenvalues -- 2.60482 2.60731 2.60908 2.61579 2.61875 Alpha virt. eigenvalues -- 2.62219 2.62353 2.62914 2.63172 2.63640 Alpha virt. eigenvalues -- 2.63907 2.63930 2.64405 2.64916 2.65284 Alpha virt. eigenvalues -- 2.66000 2.66382 2.66614 2.66876 2.67060 Alpha virt. eigenvalues -- 2.67800 2.68339 2.68518 2.68688 2.68846 Alpha virt. eigenvalues -- 2.69337 2.69497 2.69868 2.69998 2.70504 Alpha virt. eigenvalues -- 2.70567 2.70746 2.71147 2.71779 2.71941 Alpha virt. eigenvalues -- 2.72233 2.72938 2.73287 2.73676 2.73984 Alpha virt. eigenvalues -- 2.74479 2.74673 2.75320 2.75982 2.76356 Alpha virt. eigenvalues -- 2.77648 2.77827 2.78105 2.78484 2.78739 Alpha virt. eigenvalues -- 2.79031 2.79978 2.80222 2.80942 2.81173 Alpha virt. eigenvalues -- 2.81821 2.82204 2.82721 2.83118 2.83522 Alpha virt. eigenvalues -- 2.83970 2.84117 2.84340 2.84638 2.84786 Alpha virt. eigenvalues -- 2.85066 2.85421 2.85621 2.86099 2.86400 Alpha virt. eigenvalues -- 2.86534 2.87188 2.87581 2.87777 2.88131 Alpha virt. eigenvalues -- 2.88720 2.89070 2.89427 2.90293 2.90508 Alpha virt. eigenvalues -- 2.91509 2.91949 2.92328 2.93013 2.93371 Alpha virt. eigenvalues -- 2.93877 2.94228 2.94475 2.94776 2.95288 Alpha virt. eigenvalues -- 2.95554 2.96041 2.96313 2.96859 2.97284 Alpha virt. eigenvalues -- 2.97305 2.97670 2.98134 2.98441 2.98661 Alpha virt. eigenvalues -- 2.99038 2.99265 2.99484 2.99734 2.99944 Alpha virt. eigenvalues -- 3.00050 3.00656 3.00890 3.01374 3.01780 Alpha virt. eigenvalues -- 3.02172 3.02250 3.02600 3.03400 3.03618 Alpha virt. eigenvalues -- 3.03774 3.04124 3.04339 3.04540 3.04740 Alpha virt. eigenvalues -- 3.04974 3.05468 3.05775 3.06155 3.06478 Alpha virt. eigenvalues -- 3.06638 3.06811 3.06955 3.07176 3.07386 Alpha virt. eigenvalues -- 3.07706 3.07825 3.08070 3.08278 3.08581 Alpha virt. eigenvalues -- 3.08866 3.09292 3.09686 3.09856 3.10184 Alpha virt. eigenvalues -- 3.10377 3.10576 3.10991 3.11539 3.11706 Alpha virt. eigenvalues -- 3.11790 3.11921 3.12890 3.12919 3.13077 Alpha virt. eigenvalues -- 3.13334 3.13658 3.13753 3.14213 3.14881 Alpha virt. eigenvalues -- 3.15408 3.15732 3.16170 3.16617 3.16799 Alpha virt. eigenvalues -- 3.17241 3.17684 3.18063 3.18300 3.19109 Alpha virt. eigenvalues -- 3.19522 3.19789 3.19936 3.20262 3.20860 Alpha virt. eigenvalues -- 3.21123 3.21644 3.22113 3.22180 3.22548 Alpha virt. eigenvalues -- 3.22805 3.22909 3.23374 3.23518 3.23694 Alpha virt. eigenvalues -- 3.23934 3.24253 3.24402 3.24575 3.24853 Alpha virt. eigenvalues -- 3.25324 3.25461 3.25585 3.26094 3.26472 Alpha virt. eigenvalues -- 3.26831 3.27237 3.27852 3.28088 3.28489 Alpha virt. eigenvalues -- 3.28729 3.28786 3.29018 3.29591 3.30067 Alpha virt. eigenvalues -- 3.30368 3.30541 3.30757 3.31335 3.31944 Alpha virt. eigenvalues -- 3.31989 3.32264 3.32772 3.33168 3.33226 Alpha virt. eigenvalues -- 3.33902 3.34271 3.34365 3.34809 3.35249 Alpha virt. eigenvalues -- 3.35360 3.35789 3.35883 3.36171 3.36300 Alpha virt. eigenvalues -- 3.36525 3.36670 3.36810 3.36994 3.37325 Alpha virt. eigenvalues -- 3.37495 3.37867 3.37997 3.38206 3.38521 Alpha virt. eigenvalues -- 3.38804 3.38886 3.39017 3.39274 3.39372 Alpha virt. eigenvalues -- 3.39807 3.40114 3.40312 3.40653 3.40725 Alpha virt. eigenvalues -- 3.40845 3.41260 3.41567 3.41738 3.41943 Alpha virt. eigenvalues -- 3.42117 3.42248 3.42618 3.42654 3.42920 Alpha virt. eigenvalues -- 3.43104 3.43269 3.43488 3.43768 3.43814 Alpha virt. eigenvalues -- 3.44079 3.44416 3.44677 3.44767 3.44914 Alpha virt. eigenvalues -- 3.45180 3.45502 3.46127 3.46243 3.46638 Alpha virt. eigenvalues -- 3.46662 3.46870 3.47078 3.47317 3.47526 Alpha virt. eigenvalues -- 3.47730 3.47963 3.48264 3.48583 3.48605 Alpha virt. eigenvalues -- 3.48684 3.49092 3.49527 3.49719 3.50247 Alpha virt. eigenvalues -- 3.50566 3.50628 3.51148 3.51224 3.51317 Alpha virt. eigenvalues -- 3.51884 3.52028 3.52536 3.52957 3.53133 Alpha virt. eigenvalues -- 3.53610 3.53771 3.53796 3.54335 3.54606 Alpha virt. eigenvalues -- 3.54831 3.55163 3.55618 3.55804 3.56078 Alpha virt. eigenvalues -- 3.56227 3.56682 3.57032 3.57216 3.57765 Alpha virt. eigenvalues -- 3.57973 3.58005 3.58238 3.58434 3.58733 Alpha virt. eigenvalues -- 3.59027 3.59514 3.59910 3.60090 3.60155 Alpha virt. eigenvalues -- 3.60600 3.60917 3.60991 3.61569 3.61829 Alpha virt. eigenvalues -- 3.62155 3.62515 3.62754 3.63010 3.63387 Alpha virt. eigenvalues -- 3.63820 3.64183 3.64578 3.64686 3.65120 Alpha virt. eigenvalues -- 3.65439 3.65705 3.65979 3.66391 3.66566 Alpha virt. eigenvalues -- 3.67533 3.67850 3.68340 3.68983 3.69601 Alpha virt. eigenvalues -- 3.69793 3.70112 3.70397 3.71474 3.71729 Alpha virt. eigenvalues -- 3.71987 3.72583 3.73011 3.73204 3.73498 Alpha virt. eigenvalues -- 3.73909 3.74504 3.74718 3.75260 3.75758 Alpha virt. eigenvalues -- 3.76112 3.76353 3.76950 3.77142 3.77562 Alpha virt. eigenvalues -- 3.77897 3.78533 3.78892 3.79208 3.79591 Alpha virt. eigenvalues -- 3.80404 3.81369 3.81381 3.82244 3.82588 Alpha virt. eigenvalues -- 3.83140 3.84515 3.84739 3.85812 3.86332 Alpha virt. eigenvalues -- 3.86850 3.87359 3.87364 3.88162 3.88520 Alpha virt. eigenvalues -- 3.88670 3.89609 3.89861 3.90805 3.91597 Alpha virt. eigenvalues -- 3.92575 3.93333 3.94983 3.97084 3.97503 Alpha virt. eigenvalues -- 3.98000 3.99886 4.01370 4.01798 4.02452 Alpha virt. eigenvalues -- 4.02675 4.02962 4.03582 4.03984 4.05063 Alpha virt. eigenvalues -- 4.06886 4.07227 4.07530 4.09321 4.10119 Alpha virt. eigenvalues -- 4.10361 4.10568 4.10959 4.11576 4.12102 Alpha virt. eigenvalues -- 4.12647 4.13000 4.13145 4.14225 4.14566 Alpha virt. eigenvalues -- 4.14785 4.15224 4.15771 4.16745 4.16869 Alpha virt. eigenvalues -- 4.17300 4.17936 4.18104 4.18297 4.18931 Alpha virt. eigenvalues -- 4.19957 4.20134 4.20453 4.20781 4.21009 Alpha virt. eigenvalues -- 4.21542 4.22248 4.22623 4.22940 4.23281 Alpha virt. eigenvalues -- 4.23548 4.24893 4.25111 4.25166 4.26055 Alpha virt. eigenvalues -- 4.26897 4.27186 4.28270 4.28853 4.29390 Alpha virt. eigenvalues -- 4.29648 4.30223 4.30551 4.30925 4.31357 Alpha virt. eigenvalues -- 4.31832 4.32268 4.33401 4.34692 4.35113 Alpha virt. eigenvalues -- 4.35863 4.36634 4.37786 4.38225 4.39989 Alpha virt. eigenvalues -- 4.40690 4.41355 4.41905 4.42445 4.43272 Alpha virt. eigenvalues -- 4.43518 4.43988 4.44655 4.45425 4.45792 Alpha virt. eigenvalues -- 4.47350 4.49997 4.51024 4.51391 4.52236 Alpha virt. eigenvalues -- 4.52438 4.52740 4.52987 4.53200 4.56428 Alpha virt. eigenvalues -- 4.58710 4.59434 4.60526 4.61392 4.61768 Alpha virt. eigenvalues -- 4.62246 4.62853 4.62978 4.64917 4.65397 Alpha virt. eigenvalues -- 4.67086 4.67602 4.68617 4.69154 4.69622 Alpha virt. eigenvalues -- 4.71282 4.73000 4.74261 4.76116 4.76575 Alpha virt. eigenvalues -- 4.76826 4.77030 4.77503 4.77963 4.78316 Alpha virt. eigenvalues -- 4.78608 4.79251 4.79589 4.80269 4.80833 Alpha virt. eigenvalues -- 4.81226 4.83703 4.84136 4.85189 4.85413 Alpha virt. eigenvalues -- 4.85999 4.86220 4.86577 4.87264 4.87826 Alpha virt. eigenvalues -- 4.88919 4.89604 4.89809 4.90791 4.91655 Alpha virt. eigenvalues -- 4.92123 4.92613 4.93434 4.95198 4.96284 Alpha virt. eigenvalues -- 4.97100 4.97992 4.98124 4.99509 5.00451 Alpha virt. eigenvalues -- 5.00888 5.01334 5.01552 5.02157 5.02437 Alpha virt. eigenvalues -- 5.02850 5.03189 5.03552 5.03812 5.04854 Alpha virt. eigenvalues -- 5.05720 5.05743 5.06490 5.06761 5.07417 Alpha virt. eigenvalues -- 5.07733 5.08418 5.08824 5.09359 5.10546 Alpha virt. eigenvalues -- 5.10902 5.11563 5.12464 5.12834 5.13537 Alpha virt. eigenvalues -- 5.14210 5.15227 5.15415 5.15874 5.16288 Alpha virt. eigenvalues -- 5.16701 5.17447 5.17667 5.17693 5.17997 Alpha virt. eigenvalues -- 5.18258 5.18534 5.19208 5.19421 5.20167 Alpha virt. eigenvalues -- 5.21160 5.21694 5.23143 5.23735 5.23928 Alpha virt. eigenvalues -- 5.24459 5.24993 5.25693 5.26701 5.27246 Alpha virt. eigenvalues -- 5.28093 5.28763 5.30735 5.31505 5.32033 Alpha virt. eigenvalues -- 5.32272 5.34134 5.35238 5.35607 5.36173 Alpha virt. eigenvalues -- 5.36438 5.36719 5.37261 5.38035 5.38663 Alpha virt. eigenvalues -- 5.39103 5.39475 5.39686 5.39978 5.40300 Alpha virt. eigenvalues -- 5.40714 5.41295 5.41964 5.42057 5.42286 Alpha virt. eigenvalues -- 5.42442 5.42872 5.43074 5.43650 5.44368 Alpha virt. eigenvalues -- 5.44639 5.45648 5.46097 5.47102 5.48137 Alpha virt. eigenvalues -- 5.49454 5.51412 5.52317 5.52645 5.53376 Alpha virt. eigenvalues -- 5.54453 5.55572 5.59634 5.60061 5.60518 Alpha virt. eigenvalues -- 5.61195 5.62069 5.62487 5.63197 5.63722 Alpha virt. eigenvalues -- 5.69468 5.70204 5.70343 5.70582 5.70887 Alpha virt. eigenvalues -- 5.71389 5.71830 5.71926 5.72566 5.72633 Alpha virt. eigenvalues -- 5.72948 5.73181 5.73316 5.73474 5.73769 Alpha virt. eigenvalues -- 5.73830 5.74049 5.74096 5.74274 5.74612 Alpha virt. eigenvalues -- 5.74933 5.74976 5.75348 5.76133 5.76238 Alpha virt. eigenvalues -- 5.76666 5.77408 5.77735 5.78026 5.79029 Alpha virt. eigenvalues -- 5.79335 5.80741 5.81693 5.86421 5.86606 Alpha virt. eigenvalues -- 5.86803 5.87668 5.87826 5.87969 5.88572 Alpha virt. eigenvalues -- 5.89182 6.09108 6.09967 6.10415 6.11121 Alpha virt. eigenvalues -- 6.11374 6.12643 6.14133 6.14461 6.16727 Alpha virt. eigenvalues -- 6.16997 6.18070 6.19112 6.19694 6.20286 Alpha virt. eigenvalues -- 6.20928 6.22164 6.27032 6.27375 6.29353 Alpha virt. eigenvalues -- 6.30863 6.38400 6.38800 6.40398 6.41215 Alpha virt. eigenvalues -- 7.02656 7.09138 7.10795 7.14282 7.19383 Alpha virt. eigenvalues -- 7.20332 7.21697 7.22639 7.23300 7.24681 Alpha virt. eigenvalues -- 7.25521 7.26664 7.28340 7.29092 7.31603 Alpha virt. eigenvalues -- 7.32978 7.35426 7.36339 7.37267 7.38057 Alpha virt. eigenvalues -- 7.40077 7.41186 7.48163 7.51443 7.52658 Alpha virt. eigenvalues -- 7.53549 7.66942 7.67780 7.70345 7.71300 Alpha virt. eigenvalues -- 7.72407 7.72963 7.73711 7.74660 7.74941 Alpha virt. eigenvalues -- 7.76691 7.77479 7.78172 7.78877 7.79815 Alpha virt. eigenvalues -- 7.79913 7.80335 7.80746 7.81134 7.81473 Alpha virt. eigenvalues -- 7.82486 7.83012 7.83694 7.84010 7.84219 Alpha virt. eigenvalues -- 7.84867 7.85420 7.85929 7.87004 7.87614 Alpha virt. eigenvalues -- 7.87902 7.88743 7.90378 7.90938 7.92043 Alpha virt. eigenvalues -- 7.92594 7.94083 7.95524 7.96789 7.98460 Alpha virt. eigenvalues -- 8.01566 8.06380 8.07242 8.08402 8.09184 Alpha virt. eigenvalues -- 8.09999 8.10422 8.12544 8.13804 8.14476 Alpha virt. eigenvalues -- 8.17014 8.17068 8.19382 8.21100 8.21936 Alpha virt. eigenvalues -- 8.22645 8.22786 8.24072 8.24862 8.25140 Alpha virt. eigenvalues -- 8.25684 8.26160 8.27018 8.29284 8.32716 Alpha virt. eigenvalues -- 8.33890 8.34122 8.35112 8.37039 8.39557 Alpha virt. eigenvalues -- 8.44820 8.46763 8.64268 8.64447 8.66498 Alpha virt. eigenvalues -- 8.66792 8.73808 8.74146 8.75044 8.76171 Alpha virt. eigenvalues -- 8.78310 8.79812 8.83168 8.83856 9.52306 Alpha virt. eigenvalues -- 9.53167 9.55460 9.56296 9.64894 9.65289 Alpha virt. eigenvalues -- 9.67239 9.70598 9.97565 9.99544 9.99877 Alpha virt. eigenvalues -- 10.00155 10.00910 10.01216 10.01680 10.02070 Alpha virt. eigenvalues -- 10.05458 10.05672 10.06987 10.07244 10.30729 Alpha virt. eigenvalues -- 10.31253 10.31452 10.32099 10.32949 10.33144 Alpha virt. eigenvalues -- 10.34226 10.34433 10.36222 10.36966 10.38039 Alpha virt. eigenvalues -- 10.38513 10.44369 10.44821 10.45271 10.46326 Alpha virt. eigenvalues -- 10.48829 10.49801 10.50744 10.51388 10.58161 Alpha virt. eigenvalues -- 10.61248 10.74661 10.78332 10.90269 10.91206 Alpha virt. eigenvalues -- 11.40184 11.42483 11.51789 11.55059 13.95328 Alpha virt. eigenvalues -- 13.99410 14.13160 14.20308 14.25529 14.28780 Alpha virt. eigenvalues -- 14.31070 14.32918 23.42705 23.44881 23.45134 Alpha virt. eigenvalues -- 23.47791 23.75541 23.76640 23.76870 23.77199 Alpha virt. eigenvalues -- 23.77909 23.78424 23.78903 23.79390 23.83853 Alpha virt. eigenvalues -- 23.84919 23.85363 23.85687 23.93036 23.94621 Alpha virt. eigenvalues -- 23.95139 23.95687 23.98051 23.99729 24.00411 Alpha virt. eigenvalues -- 24.01090 24.01829 24.01895 24.02612 24.02944 Alpha virt. eigenvalues -- 24.03679 24.03812 24.04372 24.04777 24.11139 Alpha virt. eigenvalues -- 24.12874 24.13396 24.13974 44.28709 44.39947 Alpha virt. eigenvalues -- 44.43306 53.47137 53.50975 53.65338 53.69041 Alpha virt. eigenvalues -- 53.83586 53.85394 60.41529 69.69895 69.70896 Alpha virt. eigenvalues -- 69.72378 69.74710 69.86050 69.87107 69.88206 Alpha virt. eigenvalues -- 69.88456 69.88610 69.89431 69.90174 69.90752 Alpha virt. eigenvalues -- 69.91742 69.92186 69.93762 69.94131 70.04126 Alpha virt. eigenvalues -- 70.04443 70.05842 70.06659 70.06907 70.07774 Alpha virt. eigenvalues -- 70.07925 70.08281 70.08685 70.09658 70.10327 Alpha virt. eigenvalues -- 70.10818 70.11182 70.11911 70.12795 70.13083 Alpha virt. eigenvalues -- 70.15399 70.15486 70.17108 70.17500 71.41274 Alpha virt. eigenvalues -- 71.43142 140.90558 163.25427 163.30710 420.73706 Alpha virt. eigenvalues -- 485.17481 485.20366 Beta occ. eigenvalues -- -76.26901 -76.25025 -65.36601 -9.91625 -9.91481 Beta occ. eigenvalues -- -9.91377 -9.91312 -9.91257 -9.91195 -9.91011 Beta occ. eigenvalues -- -9.90813 -9.90609 -9.90571 -9.90414 -9.90411 Beta occ. eigenvalues -- -9.90397 -9.90297 -9.90223 -9.90009 -9.89969 Beta occ. eigenvalues -- -9.89805 -9.89552 -9.89458 -9.89422 -9.89403 Beta occ. eigenvalues -- -9.89282 -9.89163 -9.89127 -9.89101 -9.88919 Beta occ. eigenvalues -- -9.88836 -9.88742 -9.88729 -9.88600 -9.88543 Beta occ. eigenvalues -- -9.88542 -9.88424 -9.88335 -9.88169 -6.34202 Beta occ. eigenvalues -- -6.32316 -5.07465 -4.56565 -4.56477 -4.56167 Beta occ. eigenvalues -- -4.54739 -4.54697 -4.54230 -3.48986 -3.48849 Beta occ. eigenvalues -- -3.48753 -0.78772 -0.78343 -0.78096 -0.77628 Beta occ. eigenvalues -- -0.71699 -0.71265 -0.71043 -0.70868 -0.70763 Beta occ. eigenvalues -- -0.70501 -0.70317 -0.70011 -0.63637 -0.63472 Beta occ. eigenvalues -- -0.63160 -0.62956 -0.62794 -0.62496 -0.61576 Beta occ. eigenvalues -- -0.61320 -0.60909 -0.60862 -0.60504 -0.60399 Beta occ. eigenvalues -- -0.55314 -0.54264 -0.51779 -0.51488 -0.51139 Beta occ. eigenvalues -- -0.51015 -0.50827 -0.50483 -0.49269 -0.48357 Beta occ. eigenvalues -- -0.43825 -0.43641 -0.43093 -0.43006 -0.42656 Beta occ. eigenvalues -- -0.42319 -0.41752 -0.40512 -0.38913 -0.38543 Beta occ. eigenvalues -- -0.38193 -0.38024 -0.37983 -0.37793 -0.37548 Beta occ. eigenvalues -- -0.37247 -0.37029 -0.36878 -0.36749 -0.36656 Beta occ. eigenvalues -- -0.36542 -0.36379 -0.36075 -0.36027 -0.35683 Beta occ. eigenvalues -- -0.35484 -0.35299 -0.35181 -0.35128 -0.35067 Beta occ. eigenvalues -- -0.34866 -0.34754 -0.34723 -0.34639 -0.34551 Beta occ. eigenvalues -- -0.34341 -0.34082 -0.33485 -0.32777 -0.32378 Beta occ. eigenvalues -- -0.31744 -0.31642 -0.31459 -0.31303 -0.30240 Beta occ. eigenvalues -- -0.30081 -0.29663 -0.29557 -0.29322 -0.29080 Beta occ. eigenvalues -- -0.28881 -0.28677 -0.28208 -0.27727 -0.27180 Beta occ. eigenvalues -- -0.26582 -0.22482 -0.21867 -0.21378 -0.21151 Beta occ. eigenvalues -- -0.20971 -0.20737 -0.20332 -0.20193 -0.18652 Beta occ. eigenvalues -- -0.16733 Beta virt. eigenvalues -- -0.12811 -0.09145 -0.05096 -0.04072 -0.03766 Beta virt. eigenvalues -- -0.03481 -0.02748 -0.02538 -0.02282 -0.01950 Beta virt. eigenvalues -- -0.00155 0.00538 0.00850 0.02028 0.02448 Beta virt. eigenvalues -- 0.02681 0.02979 0.03137 0.03764 0.04163 Beta virt. eigenvalues -- 0.04379 0.04596 0.04841 0.05068 0.05492 Beta virt. eigenvalues -- 0.05615 0.05824 0.05956 0.06065 0.06295 Beta virt. eigenvalues -- 0.06718 0.06778 0.07011 0.07352 0.07382 Beta virt. eigenvalues -- 0.07694 0.07787 0.08028 0.08440 0.08531 Beta virt. eigenvalues -- 0.08743 0.08877 0.08963 0.09346 0.09515 Beta virt. eigenvalues -- 0.09529 0.09827 0.10075 0.10228 0.10479 Beta virt. eigenvalues -- 0.10733 0.10839 0.11212 0.11315 0.11449 Beta virt. eigenvalues -- 0.11482 0.11717 0.11797 0.11844 0.11992 Beta virt. eigenvalues -- 0.12356 0.12586 0.12864 0.12926 0.13083 Beta virt. eigenvalues -- 0.13303 0.13461 0.13778 0.13817 0.14038 Beta virt. eigenvalues -- 0.14127 0.14367 0.14714 0.14770 0.14921 Beta virt. eigenvalues -- 0.15191 0.15502 0.15674 0.15869 0.16094 Beta virt. eigenvalues -- 0.16253 0.16595 0.16695 0.16955 0.17169 Beta virt. eigenvalues -- 0.17363 0.17538 0.17711 0.17852 0.18062 Beta virt. eigenvalues -- 0.18189 0.18509 0.18715 0.18806 0.19048 Beta virt. eigenvalues -- 0.19377 0.19478 0.19711 0.19991 0.20210 Beta virt. eigenvalues -- 0.20387 0.20541 0.20681 0.20926 0.21074 Beta virt. eigenvalues -- 0.21211 0.21426 0.21711 0.21962 0.22224 Beta virt. eigenvalues -- 0.22479 0.22546 0.22648 0.22715 0.23167 Beta virt. eigenvalues -- 0.23282 0.23596 0.23688 0.23793 0.24026 Beta virt. eigenvalues -- 0.24276 0.24469 0.24611 0.24832 0.24898 Beta virt. eigenvalues -- 0.25183 0.25311 0.25611 0.25646 0.25772 Beta virt. eigenvalues -- 0.26093 0.26237 0.26488 0.26692 0.26893 Beta virt. eigenvalues -- 0.26971 0.27130 0.27352 0.27523 0.27750 Beta virt. eigenvalues -- 0.27868 0.27989 0.28134 0.28222 0.28387 Beta virt. eigenvalues -- 0.28643 0.28710 0.28818 0.28949 0.29059 Beta virt. eigenvalues -- 0.29145 0.29401 0.29559 0.29789 0.29869 Beta virt. eigenvalues -- 0.29955 0.30202 0.30317 0.30556 0.30618 Beta virt. eigenvalues -- 0.30689 0.30799 0.31224 0.31288 0.31392 Beta virt. eigenvalues -- 0.31602 0.31728 0.31866 0.31912 0.32066 Beta virt. eigenvalues -- 0.32108 0.32362 0.32643 0.32913 0.33144 Beta virt. eigenvalues -- 0.33282 0.33405 0.33572 0.33697 0.33947 Beta virt. eigenvalues -- 0.34209 0.34338 0.34414 0.34671 0.34726 Beta virt. eigenvalues -- 0.34892 0.35266 0.35554 0.35854 0.35997 Beta virt. eigenvalues -- 0.36285 0.36526 0.36639 0.36928 0.37166 Beta virt. eigenvalues -- 0.37319 0.37601 0.37699 0.37907 0.38057 Beta virt. eigenvalues -- 0.38238 0.38488 0.38792 0.38879 0.39072 Beta virt. eigenvalues -- 0.39309 0.39415 0.39475 0.39868 0.39978 Beta virt. eigenvalues -- 0.40078 0.40121 0.40441 0.40565 0.40691 Beta virt. eigenvalues -- 0.40920 0.40993 0.41212 0.41323 0.41426 Beta virt. eigenvalues -- 0.41510 0.41680 0.41839 0.42077 0.42161 Beta virt. eigenvalues -- 0.42559 0.42649 0.42741 0.42907 0.43117 Beta virt. eigenvalues -- 0.43299 0.43438 0.43667 0.43748 0.43993 Beta virt. eigenvalues -- 0.44149 0.44265 0.44681 0.44743 0.44890 Beta virt. eigenvalues -- 0.45048 0.45221 0.45454 0.45563 0.45805 Beta virt. eigenvalues -- 0.45880 0.46019 0.46101 0.46340 0.46550 Beta virt. eigenvalues -- 0.46712 0.46821 0.46957 0.47039 0.47233 Beta virt. eigenvalues -- 0.47565 0.47709 0.47829 0.48013 0.48412 Beta virt. eigenvalues -- 0.48480 0.48606 0.48656 0.48766 0.49233 Beta virt. eigenvalues -- 0.49274 0.49343 0.49775 0.49861 0.49996 Beta virt. eigenvalues -- 0.50183 0.50247 0.50367 0.50380 0.50505 Beta virt. eigenvalues -- 0.50792 0.50850 0.50958 0.51079 0.51472 Beta virt. eigenvalues -- 0.51574 0.51679 0.51761 0.51851 0.52080 Beta virt. eigenvalues -- 0.52157 0.52204 0.52387 0.52467 0.52566 Beta virt. eigenvalues -- 0.52804 0.52921 0.53062 0.53318 0.53336 Beta virt. eigenvalues -- 0.53429 0.53476 0.53761 0.53975 0.54023 Beta virt. eigenvalues -- 0.54208 0.54357 0.54455 0.54477 0.54615 Beta virt. eigenvalues -- 0.55006 0.55157 0.55325 0.55369 0.55598 Beta virt. eigenvalues -- 0.55800 0.55879 0.55991 0.56060 0.56180 Beta virt. eigenvalues -- 0.56303 0.56471 0.56567 0.56751 0.57006 Beta virt. eigenvalues -- 0.57151 0.57332 0.57454 0.57701 0.57795 Beta virt. eigenvalues -- 0.57833 0.58025 0.58150 0.58462 0.58684 Beta virt. eigenvalues -- 0.58824 0.58989 0.59115 0.59293 0.59369 Beta virt. eigenvalues -- 0.59415 0.59732 0.59958 0.60059 0.60153 Beta virt. eigenvalues -- 0.60345 0.60373 0.60582 0.60741 0.60840 Beta virt. eigenvalues -- 0.60896 0.61016 0.61253 0.61309 0.61624 Beta virt. eigenvalues -- 0.61712 0.61854 0.62153 0.62346 0.62441 Beta virt. eigenvalues -- 0.62484 0.62797 0.63006 0.63145 0.63310 Beta virt. eigenvalues -- 0.63467 0.63663 0.63778 0.63830 0.63981 Beta virt. eigenvalues -- 0.64336 0.64475 0.64619 0.64897 0.65224 Beta virt. eigenvalues -- 0.65302 0.65625 0.65661 0.65881 0.66072 Beta virt. eigenvalues -- 0.66336 0.66511 0.66714 0.66850 0.67027 Beta virt. eigenvalues -- 0.67252 0.67393 0.67429 0.67665 0.67758 Beta virt. eigenvalues -- 0.67954 0.68162 0.68267 0.68397 0.68740 Beta virt. eigenvalues -- 0.68838 0.68997 0.69169 0.69458 0.69587 Beta virt. eigenvalues -- 0.69822 0.70076 0.70414 0.70460 0.70600 Beta virt. eigenvalues -- 0.70835 0.70962 0.71148 0.71358 0.71464 Beta virt. eigenvalues -- 0.71532 0.71798 0.72143 0.72224 0.72347 Beta virt. eigenvalues -- 0.72544 0.72618 0.72902 0.73038 0.73262 Beta virt. eigenvalues -- 0.73529 0.73681 0.73792 0.73993 0.74219 Beta virt. eigenvalues -- 0.74358 0.74566 0.74756 0.74866 0.75056 Beta virt. eigenvalues -- 0.75100 0.75401 0.75502 0.75652 0.75888 Beta virt. eigenvalues -- 0.75955 0.76390 0.76451 0.76663 0.76770 Beta virt. eigenvalues -- 0.77019 0.77427 0.77456 0.77676 0.77816 Beta virt. eigenvalues -- 0.77965 0.78074 0.78305 0.78450 0.78669 Beta virt. eigenvalues -- 0.78942 0.79015 0.79162 0.79558 0.79652 Beta virt. eigenvalues -- 0.79808 0.80040 0.80146 0.80244 0.80588 Beta virt. eigenvalues -- 0.80734 0.80970 0.81362 0.81471 0.81816 Beta virt. eigenvalues -- 0.81873 0.82129 0.82153 0.82228 0.82509 Beta virt. eigenvalues -- 0.82950 0.83084 0.83287 0.83393 0.83611 Beta virt. eigenvalues -- 0.83631 0.83881 0.84137 0.84337 0.84531 Beta virt. eigenvalues -- 0.84648 0.84720 0.84891 0.85263 0.85582 Beta virt. eigenvalues -- 0.85726 0.85773 0.85873 0.86229 0.86366 Beta virt. eigenvalues -- 0.86628 0.86813 0.86985 0.87171 0.87371 Beta virt. eigenvalues -- 0.87559 0.87800 0.87944 0.88204 0.88365 Beta virt. eigenvalues -- 0.88862 0.89131 0.89246 0.89493 0.89764 Beta virt. eigenvalues -- 0.89798 0.90032 0.90061 0.90261 0.90390 Beta virt. eigenvalues -- 0.90430 0.90783 0.90878 0.91229 0.91466 Beta virt. eigenvalues -- 0.91652 0.91898 0.92047 0.92211 0.92573 Beta virt. eigenvalues -- 0.92653 0.92801 0.92929 0.93087 0.93218 Beta virt. eigenvalues -- 0.93357 0.93718 0.93763 0.94042 0.94299 Beta virt. eigenvalues -- 0.94593 0.94663 0.94882 0.95116 0.95372 Beta virt. eigenvalues -- 0.95495 0.95805 0.95872 0.95972 0.96275 Beta virt. eigenvalues -- 0.96413 0.96491 0.96740 0.96870 0.97187 Beta virt. eigenvalues -- 0.97342 0.97562 0.97743 0.97820 0.97983 Beta virt. eigenvalues -- 0.98166 0.98335 0.98520 0.98717 0.99145 Beta virt. eigenvalues -- 0.99352 0.99886 1.00000 1.00085 1.00291 Beta virt. eigenvalues -- 1.00426 1.00534 1.00614 1.00783 1.01122 Beta virt. eigenvalues -- 1.01270 1.01582 1.01691 1.01873 1.02297 Beta virt. eigenvalues -- 1.02502 1.02738 1.02837 1.02973 1.03060 Beta virt. eigenvalues -- 1.03311 1.03585 1.03691 1.04117 1.04251 Beta virt. eigenvalues -- 1.04570 1.04974 1.05046 1.05055 1.05198 Beta virt. eigenvalues -- 1.05359 1.05806 1.06130 1.06256 1.06541 Beta virt. eigenvalues -- 1.06646 1.06713 1.07047 1.07200 1.07457 Beta virt. eigenvalues -- 1.07622 1.07795 1.08172 1.08309 1.08493 Beta virt. eigenvalues -- 1.08664 1.09023 1.09317 1.09478 1.09692 Beta virt. eigenvalues -- 1.09819 1.10114 1.10302 1.10409 1.10619 Beta virt. eigenvalues -- 1.10930 1.11276 1.11368 1.11589 1.11770 Beta virt. eigenvalues -- 1.11922 1.11957 1.12369 1.12489 1.12780 Beta virt. eigenvalues -- 1.13088 1.13147 1.13449 1.13966 1.14034 Beta virt. eigenvalues -- 1.14259 1.14323 1.14420 1.14748 1.14997 Beta virt. eigenvalues -- 1.15238 1.15384 1.15625 1.15726 1.15816 Beta virt. eigenvalues -- 1.16023 1.16098 1.16256 1.16568 1.16786 Beta virt. eigenvalues -- 1.16992 1.17104 1.17220 1.17334 1.17769 Beta virt. eigenvalues -- 1.17933 1.18187 1.18276 1.18374 1.18545 Beta virt. eigenvalues -- 1.18766 1.18805 1.19111 1.19174 1.19288 Beta virt. eigenvalues -- 1.19629 1.19835 1.20121 1.20250 1.20512 Beta virt. eigenvalues -- 1.20652 1.20823 1.20972 1.21189 1.21413 Beta virt. eigenvalues -- 1.21771 1.21899 1.22068 1.22149 1.22429 Beta virt. eigenvalues -- 1.22706 1.22830 1.23100 1.23292 1.23388 Beta virt. eigenvalues -- 1.23685 1.24010 1.24166 1.24346 1.24598 Beta virt. eigenvalues -- 1.24741 1.24920 1.25091 1.25304 1.25588 Beta virt. eigenvalues -- 1.25872 1.26037 1.26134 1.26268 1.26519 Beta virt. eigenvalues -- 1.26717 1.27031 1.27166 1.27441 1.27687 Beta virt. eigenvalues -- 1.27713 1.27970 1.28054 1.28290 1.28478 Beta virt. eigenvalues -- 1.28667 1.28781 1.28915 1.29138 1.29299 Beta virt. eigenvalues -- 1.29462 1.29674 1.29769 1.29902 1.30096 Beta virt. eigenvalues -- 1.30330 1.30399 1.30810 1.30824 1.31158 Beta virt. eigenvalues -- 1.31388 1.31542 1.31589 1.31746 1.31952 Beta virt. eigenvalues -- 1.32193 1.32512 1.32659 1.32745 1.33032 Beta virt. eigenvalues -- 1.33132 1.33229 1.33604 1.33715 1.33996 Beta virt. eigenvalues -- 1.34131 1.34341 1.34549 1.34704 1.34901 Beta virt. eigenvalues -- 1.35142 1.35327 1.35497 1.35560 1.35734 Beta virt. eigenvalues -- 1.36033 1.36124 1.36326 1.36475 1.36830 Beta virt. eigenvalues -- 1.37025 1.37209 1.37360 1.37442 1.37817 Beta virt. eigenvalues -- 1.37863 1.37935 1.38190 1.38457 1.38703 Beta virt. eigenvalues -- 1.38828 1.38978 1.39161 1.39238 1.39323 Beta virt. eigenvalues -- 1.39710 1.39981 1.39999 1.40310 1.40405 Beta virt. eigenvalues -- 1.40629 1.40940 1.41011 1.41370 1.41469 Beta virt. eigenvalues -- 1.41612 1.41672 1.41766 1.41907 1.42079 Beta virt. eigenvalues -- 1.42312 1.42402 1.42797 1.42987 1.43349 Beta virt. eigenvalues -- 1.43429 1.43479 1.43781 1.43807 1.43841 Beta virt. eigenvalues -- 1.44427 1.44628 1.44760 1.45037 1.45165 Beta virt. eigenvalues -- 1.45350 1.45443 1.45656 1.45790 1.46044 Beta virt. eigenvalues -- 1.46140 1.46707 1.46819 1.47078 1.47363 Beta virt. eigenvalues -- 1.47418 1.47524 1.47623 1.48004 1.48201 Beta virt. eigenvalues -- 1.48342 1.48453 1.48509 1.48918 1.49080 Beta virt. eigenvalues -- 1.49604 1.49689 1.49812 1.49988 1.50281 Beta virt. eigenvalues -- 1.50347 1.50534 1.50825 1.50950 1.51225 Beta virt. eigenvalues -- 1.51734 1.51993 1.52048 1.52249 1.52343 Beta virt. eigenvalues -- 1.52713 1.52782 1.52965 1.53087 1.53153 Beta virt. eigenvalues -- 1.53433 1.53829 1.53933 1.54096 1.54230 Beta virt. eigenvalues -- 1.54452 1.54738 1.55009 1.55095 1.55343 Beta virt. eigenvalues -- 1.55429 1.55535 1.55750 1.55977 1.56322 Beta virt. eigenvalues -- 1.56507 1.56713 1.56975 1.57197 1.57364 Beta virt. eigenvalues -- 1.57458 1.57702 1.58050 1.58111 1.58338 Beta virt. eigenvalues -- 1.58459 1.58811 1.58935 1.59207 1.59261 Beta virt. eigenvalues -- 1.59657 1.59989 1.60168 1.60473 1.60732 Beta virt. eigenvalues -- 1.60903 1.61038 1.61160 1.61241 1.61470 Beta virt. eigenvalues -- 1.61737 1.61799 1.62011 1.62166 1.62454 Beta virt. eigenvalues -- 1.62648 1.62927 1.63080 1.63484 1.63669 Beta virt. eigenvalues -- 1.63711 1.63908 1.64025 1.64461 1.64562 Beta virt. eigenvalues -- 1.64656 1.64962 1.65195 1.65394 1.65685 Beta virt. eigenvalues -- 1.65938 1.66107 1.66484 1.66617 1.66739 Beta virt. eigenvalues -- 1.67046 1.67226 1.67348 1.67689 1.67878 Beta virt. eigenvalues -- 1.68302 1.68554 1.68777 1.68867 1.69100 Beta virt. eigenvalues -- 1.69252 1.69507 1.69815 1.70021 1.70203 Beta virt. eigenvalues -- 1.70465 1.70695 1.71123 1.71370 1.71497 Beta virt. eigenvalues -- 1.71747 1.72050 1.72240 1.72554 1.72661 Beta virt. eigenvalues -- 1.72842 1.73203 1.73463 1.73583 1.73709 Beta virt. eigenvalues -- 1.73943 1.74224 1.74378 1.74631 1.74654 Beta virt. eigenvalues -- 1.74769 1.74927 1.75052 1.75284 1.75323 Beta virt. eigenvalues -- 1.75524 1.76166 1.76236 1.76332 1.76603 Beta virt. eigenvalues -- 1.76811 1.77020 1.77176 1.77425 1.77633 Beta virt. eigenvalues -- 1.77766 1.77843 1.78397 1.78542 1.78574 Beta virt. eigenvalues -- 1.78903 1.79016 1.79483 1.79656 1.79699 Beta virt. eigenvalues -- 1.79872 1.80155 1.80398 1.80523 1.80697 Beta virt. eigenvalues -- 1.80842 1.81280 1.81505 1.81659 1.82058 Beta virt. eigenvalues -- 1.82165 1.82399 1.82568 1.82773 1.82868 Beta virt. eigenvalues -- 1.83285 1.83424 1.83699 1.83813 1.84245 Beta virt. eigenvalues -- 1.84517 1.84750 1.84877 1.84963 1.85173 Beta virt. eigenvalues -- 1.85338 1.85482 1.85824 1.86060 1.86162 Beta virt. eigenvalues -- 1.86256 1.86425 1.86629 1.86720 1.86888 Beta virt. eigenvalues -- 1.87236 1.87317 1.87446 1.87720 1.87755 Beta virt. eigenvalues -- 1.88208 1.88354 1.88593 1.88613 1.88975 Beta virt. eigenvalues -- 1.89127 1.89455 1.89486 1.89714 1.89823 Beta virt. eigenvalues -- 1.90285 1.90442 1.90520 1.90701 1.90878 Beta virt. eigenvalues -- 1.90978 1.91250 1.91358 1.91779 1.91955 Beta virt. eigenvalues -- 1.92218 1.92310 1.92615 1.92780 1.93016 Beta virt. eigenvalues -- 1.93097 1.93348 1.93974 1.94319 1.94531 Beta virt. eigenvalues -- 1.94824 1.94927 1.95230 1.95405 1.95632 Beta virt. eigenvalues -- 1.95837 1.95995 1.96208 1.96503 1.96838 Beta virt. eigenvalues -- 1.97201 1.97413 1.97566 1.97971 1.98304 Beta virt. eigenvalues -- 1.98454 1.98718 1.98892 1.99473 1.99624 Beta virt. eigenvalues -- 1.99910 1.99994 2.00055 2.00601 2.01223 Beta virt. eigenvalues -- 2.01589 2.01942 2.02182 2.02505 2.02762 Beta virt. eigenvalues -- 2.03163 2.03424 2.03638 2.03846 2.04245 Beta virt. eigenvalues -- 2.04640 2.05013 2.05297 2.05549 2.06457 Beta virt. eigenvalues -- 2.06699 2.07116 2.07304 2.07462 2.07858 Beta virt. eigenvalues -- 2.07910 2.08705 2.09056 2.09417 2.09667 Beta virt. eigenvalues -- 2.10074 2.10341 2.10652 2.10933 2.10986 Beta virt. eigenvalues -- 2.11088 2.11489 2.11568 2.11691 2.11876 Beta virt. eigenvalues -- 2.12283 2.12350 2.12509 2.12788 2.13176 Beta virt. eigenvalues -- 2.13329 2.13357 2.13695 2.14011 2.14077 Beta virt. eigenvalues -- 2.14226 2.14292 2.14506 2.14632 2.14862 Beta virt. eigenvalues -- 2.15231 2.15557 2.15628 2.15919 2.16146 Beta virt. eigenvalues -- 2.16248 2.16377 2.16805 2.17001 2.17193 Beta virt. eigenvalues -- 2.17289 2.17594 2.17721 2.18237 2.18719 Beta virt. eigenvalues -- 2.18914 2.19062 2.19306 2.19462 2.19738 Beta virt. eigenvalues -- 2.19907 2.20243 2.20339 2.20695 2.20863 Beta virt. eigenvalues -- 2.21127 2.21344 2.21700 2.22114 2.22251 Beta virt. eigenvalues -- 2.22569 2.22876 2.23028 2.23324 2.23779 Beta virt. eigenvalues -- 2.24340 2.24627 2.24667 2.24768 2.25331 Beta virt. eigenvalues -- 2.25564 2.25741 2.25872 2.26043 2.26447 Beta virt. eigenvalues -- 2.26504 2.26918 2.27049 2.27337 2.27675 Beta virt. eigenvalues -- 2.27877 2.27943 2.28254 2.28579 2.28719 Beta virt. eigenvalues -- 2.28823 2.29416 2.29485 2.29912 2.30022 Beta virt. eigenvalues -- 2.30241 2.30743 2.30955 2.31291 2.31476 Beta virt. eigenvalues -- 2.31927 2.32225 2.32608 2.32857 2.33331 Beta virt. eigenvalues -- 2.33664 2.33949 2.34228 2.34413 2.34893 Beta virt. eigenvalues -- 2.35178 2.35708 2.35830 2.36112 2.36312 Beta virt. eigenvalues -- 2.36539 2.36978 2.37089 2.37296 2.37326 Beta virt. eigenvalues -- 2.37730 2.38191 2.38428 2.38541 2.38721 Beta virt. eigenvalues -- 2.39080 2.39206 2.39786 2.39926 2.40494 Beta virt. eigenvalues -- 2.40604 2.41047 2.41239 2.41995 2.42098 Beta virt. eigenvalues -- 2.42577 2.42716 2.43214 2.43518 2.43582 Beta virt. eigenvalues -- 2.43885 2.44186 2.44345 2.44771 2.45056 Beta virt. eigenvalues -- 2.45414 2.45727 2.45895 2.46117 2.46282 Beta virt. eigenvalues -- 2.47007 2.47111 2.47239 2.47310 2.47642 Beta virt. eigenvalues -- 2.47947 2.48332 2.48441 2.48723 2.48999 Beta virt. eigenvalues -- 2.49158 2.49384 2.49796 2.50031 2.50223 Beta virt. eigenvalues -- 2.50513 2.50764 2.50925 2.51203 2.51500 Beta virt. eigenvalues -- 2.51725 2.52191 2.52302 2.52562 2.52624 Beta virt. eigenvalues -- 2.52963 2.53389 2.53707 2.53928 2.54341 Beta virt. eigenvalues -- 2.54465 2.54802 2.54988 2.55236 2.55382 Beta virt. eigenvalues -- 2.55618 2.55869 2.56189 2.56456 2.56621 Beta virt. eigenvalues -- 2.57387 2.57546 2.58186 2.58258 2.58652 Beta virt. eigenvalues -- 2.58739 2.58964 2.59393 2.59508 2.59964 Beta virt. eigenvalues -- 2.60317 2.60656 2.61095 2.61216 2.61440 Beta virt. eigenvalues -- 2.61962 2.62649 2.62678 2.62827 2.63288 Beta virt. eigenvalues -- 2.63557 2.64110 2.64325 2.64773 2.64943 Beta virt. eigenvalues -- 2.65504 2.65991 2.66619 2.66987 2.67161 Beta virt. eigenvalues -- 2.67412 2.67954 2.68314 2.68543 2.68977 Beta virt. eigenvalues -- 2.69129 2.69242 2.69607 2.69743 2.70326 Beta virt. eigenvalues -- 2.70546 2.70763 2.71035 2.71310 2.71742 Beta virt. eigenvalues -- 2.72060 2.72419 2.72514 2.73439 2.74133 Beta virt. eigenvalues -- 2.74283 2.75074 2.75170 2.75480 2.76023 Beta virt. eigenvalues -- 2.76141 2.77376 2.77941 2.78134 2.78264 Beta virt. eigenvalues -- 2.78798 2.78953 2.79899 2.80474 2.80983 Beta virt. eigenvalues -- 2.81056 2.81837 2.82061 2.82516 2.82999 Beta virt. eigenvalues -- 2.83377 2.83843 2.84178 2.84478 2.84728 Beta virt. eigenvalues -- 2.84853 2.85250 2.85584 2.86051 2.86128 Beta virt. eigenvalues -- 2.86699 2.87104 2.87330 2.87631 2.87985 Beta virt. eigenvalues -- 2.88375 2.88529 2.88944 2.89483 2.89710 Beta virt. eigenvalues -- 2.90534 2.90836 2.91693 2.92105 2.92499 Beta virt. eigenvalues -- 2.93602 2.94087 2.94377 2.94656 2.94805 Beta virt. eigenvalues -- 2.95022 2.95740 2.96110 2.96633 2.96706 Beta virt. eigenvalues -- 2.97272 2.97598 2.97934 2.98223 2.98691 Beta virt. eigenvalues -- 2.98956 2.98961 2.99442 2.99723 2.99904 Beta virt. eigenvalues -- 3.00107 3.00529 3.00722 3.00989 3.01440 Beta virt. eigenvalues -- 3.02134 3.02323 3.02818 3.02999 3.03576 Beta virt. eigenvalues -- 3.03791 3.04192 3.04409 3.04523 3.04675 Beta virt. eigenvalues -- 3.04953 3.05245 3.05473 3.05904 3.06381 Beta virt. eigenvalues -- 3.06558 3.06892 3.07044 3.07252 3.07342 Beta virt. eigenvalues -- 3.07709 3.07827 3.08012 3.08254 3.08612 Beta virt. eigenvalues -- 3.08830 3.09008 3.09269 3.09751 3.09954 Beta virt. eigenvalues -- 3.10013 3.10438 3.10597 3.10910 3.11371 Beta virt. eigenvalues -- 3.11805 3.11862 3.12053 3.12436 3.13047 Beta virt. eigenvalues -- 3.13354 3.13497 3.13868 3.13934 3.14133 Beta virt. eigenvalues -- 3.14622 3.15158 3.15554 3.15906 3.16433 Beta virt. eigenvalues -- 3.16702 3.17230 3.17586 3.17942 3.18293 Beta virt. eigenvalues -- 3.18491 3.19381 3.19602 3.19928 3.20065 Beta virt. eigenvalues -- 3.20501 3.20983 3.21239 3.21997 3.22197 Beta virt. eigenvalues -- 3.22536 3.22728 3.23183 3.23543 3.23687 Beta virt. eigenvalues -- 3.23823 3.24082 3.24532 3.24640 3.24893 Beta virt. eigenvalues -- 3.25031 3.25454 3.25813 3.26106 3.26219 Beta virt. eigenvalues -- 3.26584 3.27107 3.27365 3.27946 3.28134 Beta virt. eigenvalues -- 3.28165 3.28678 3.28838 3.28970 3.29059 Beta virt. eigenvalues -- 3.29924 3.30233 3.30452 3.30837 3.31012 Beta virt. eigenvalues -- 3.31555 3.32066 3.32104 3.32466 3.32908 Beta virt. eigenvalues -- 3.33143 3.33627 3.34088 3.34608 3.34700 Beta virt. eigenvalues -- 3.35186 3.35447 3.35523 3.35876 3.35994 Beta virt. eigenvalues -- 3.36222 3.36477 3.36729 3.36843 3.36962 Beta virt. eigenvalues -- 3.37274 3.37472 3.37798 3.38051 3.38120 Beta virt. eigenvalues -- 3.38565 3.38700 3.39005 3.39109 3.39288 Beta virt. eigenvalues -- 3.39477 3.39949 3.40160 3.40295 3.40465 Beta virt. eigenvalues -- 3.40746 3.40958 3.41065 3.41400 3.41825 Beta virt. eigenvalues -- 3.41950 3.42194 3.42258 3.42652 3.42695 Beta virt. eigenvalues -- 3.42881 3.43112 3.43344 3.43369 3.43673 Beta virt. eigenvalues -- 3.43902 3.44125 3.44203 3.44590 3.44739 Beta virt. eigenvalues -- 3.44945 3.45178 3.45266 3.45568 3.46337 Beta virt. eigenvalues -- 3.46690 3.46701 3.46970 3.47033 3.47372 Beta virt. eigenvalues -- 3.47651 3.47777 3.48192 3.48407 3.48617 Beta virt. eigenvalues -- 3.48737 3.49008 3.49419 3.49524 3.49680 Beta virt. eigenvalues -- 3.50000 3.50267 3.50819 3.51028 3.51289 Beta virt. eigenvalues -- 3.51540 3.51903 3.52074 3.52383 3.52861 Beta virt. eigenvalues -- 3.53334 3.53587 3.53939 3.54090 3.54117 Beta virt. eigenvalues -- 3.54708 3.54881 3.55062 3.55317 3.55661 Beta virt. eigenvalues -- 3.56017 3.56291 3.56539 3.56879 3.57191 Beta virt. eigenvalues -- 3.57399 3.57946 3.58030 3.58377 3.58677 Beta virt. eigenvalues -- 3.59011 3.59315 3.59462 3.59718 3.60184 Beta virt. eigenvalues -- 3.60296 3.60771 3.60876 3.61107 3.61346 Beta virt. eigenvalues -- 3.61733 3.61986 3.62236 3.63012 3.63077 Beta virt. eigenvalues -- 3.63581 3.63828 3.64614 3.64776 3.64845 Beta virt. eigenvalues -- 3.64862 3.65213 3.65557 3.65834 3.66131 Beta virt. eigenvalues -- 3.66367 3.67176 3.67663 3.68154 3.68366 Beta virt. eigenvalues -- 3.68927 3.69379 3.69767 3.70179 3.70354 Beta virt. eigenvalues -- 3.70830 3.71155 3.71677 3.72087 3.72563 Beta virt. eigenvalues -- 3.72977 3.73217 3.73385 3.73902 3.74069 Beta virt. eigenvalues -- 3.74828 3.75265 3.76113 3.76257 3.76382 Beta virt. eigenvalues -- 3.76870 3.77175 3.77643 3.78132 3.78294 Beta virt. eigenvalues -- 3.78922 3.79218 3.79900 3.80345 3.81410 Beta virt. eigenvalues -- 3.82033 3.82556 3.83120 3.83326 3.84618 Beta virt. eigenvalues -- 3.85043 3.85377 3.86438 3.86776 3.87081 Beta virt. eigenvalues -- 3.87510 3.88234 3.88712 3.89473 3.89909 Beta virt. eigenvalues -- 3.90703 3.91552 3.92547 3.93323 3.95060 Beta virt. eigenvalues -- 3.97133 3.97528 3.98048 3.99912 4.01426 Beta virt. eigenvalues -- 4.01849 4.02480 4.02707 4.03013 4.03621 Beta virt. eigenvalues -- 4.04024 4.05108 4.06928 4.07278 4.07584 Beta virt. eigenvalues -- 4.09356 4.10149 4.10427 4.10593 4.10994 Beta virt. eigenvalues -- 4.11608 4.12163 4.12689 4.13034 4.13211 Beta virt. eigenvalues -- 4.14261 4.14612 4.14836 4.15258 4.15847 Beta virt. eigenvalues -- 4.16813 4.16914 4.17356 4.17989 4.18203 Beta virt. eigenvalues -- 4.18357 4.18976 4.20008 4.20161 4.20731 Beta virt. eigenvalues -- 4.20822 4.21083 4.21580 4.22363 4.22717 Beta virt. eigenvalues -- 4.23584 4.23705 4.24096 4.25126 4.25218 Beta virt. eigenvalues -- 4.25954 4.26497 4.27201 4.27334 4.28510 Beta virt. eigenvalues -- 4.28931 4.29937 4.30104 4.30797 4.30969 Beta virt. eigenvalues -- 4.31302 4.32279 4.32389 4.33346 4.33844 Beta virt. eigenvalues -- 4.35629 4.36058 4.36557 4.37627 4.38550 Beta virt. eigenvalues -- 4.39446 4.40881 4.41588 4.42037 4.42795 Beta virt. eigenvalues -- 4.43106 4.43578 4.43986 4.44571 4.45184 Beta virt. eigenvalues -- 4.45862 4.47521 4.48377 4.50793 4.51249 Beta virt. eigenvalues -- 4.52055 4.52389 4.52517 4.52814 4.53506 Beta virt. eigenvalues -- 4.54551 4.58482 4.59395 4.60604 4.61427 Beta virt. eigenvalues -- 4.62036 4.62403 4.62726 4.63443 4.64423 Beta virt. eigenvalues -- 4.66312 4.66667 4.68375 4.68615 4.69715 Beta virt. eigenvalues -- 4.70657 4.71741 4.72770 4.74341 4.75116 Beta virt. eigenvalues -- 4.76634 4.76931 4.77416 4.77586 4.77934 Beta virt. eigenvalues -- 4.78212 4.78525 4.79503 4.79800 4.80266 Beta virt. eigenvalues -- 4.80552 4.81426 4.82453 4.84262 4.85276 Beta virt. eigenvalues -- 4.85951 4.86504 4.86845 4.87540 4.87985 Beta virt. eigenvalues -- 4.88371 4.89074 4.90327 4.90610 4.91041 Beta virt. eigenvalues -- 4.91766 4.92973 4.93543 4.93994 4.94714 Beta virt. eigenvalues -- 4.96496 4.97008 4.97901 4.98859 4.99268 Beta virt. eigenvalues -- 5.00625 5.01360 5.01683 5.01798 5.02445 Beta virt. eigenvalues -- 5.02903 5.03599 5.03680 5.03980 5.04309 Beta virt. eigenvalues -- 5.05002 5.05696 5.06687 5.06864 5.07687 Beta virt. eigenvalues -- 5.08067 5.08865 5.09093 5.09753 5.10117 Beta virt. eigenvalues -- 5.11042 5.11882 5.12401 5.13160 5.14011 Beta virt. eigenvalues -- 5.14107 5.14860 5.15112 5.16068 5.16248 Beta virt. eigenvalues -- 5.16657 5.17158 5.17519 5.17565 5.17952 Beta virt. eigenvalues -- 5.18245 5.18383 5.19149 5.19496 5.20417 Beta virt. eigenvalues -- 5.21133 5.21307 5.22218 5.22643 5.24328 Beta virt. eigenvalues -- 5.24782 5.24990 5.25671 5.26286 5.26798 Beta virt. eigenvalues -- 5.27285 5.28174 5.29390 5.30131 5.31501 Beta virt. eigenvalues -- 5.32227 5.32839 5.33584 5.35565 5.36266 Beta virt. eigenvalues -- 5.36607 5.37333 5.37522 5.37795 5.38513 Beta virt. eigenvalues -- 5.39588 5.39746 5.40102 5.40347 5.40601 Beta virt. eigenvalues -- 5.41129 5.41586 5.42027 5.42265 5.42589 Beta virt. eigenvalues -- 5.42733 5.43143 5.43417 5.43628 5.44572 Beta virt. eigenvalues -- 5.45074 5.45986 5.46460 5.47215 5.47714 Beta virt. eigenvalues -- 5.48332 5.49784 5.50293 5.52584 5.53308 Beta virt. eigenvalues -- 5.54385 5.55106 5.55787 5.57451 5.60211 Beta virt. eigenvalues -- 5.60730 5.61050 5.62010 5.63526 5.63790 Beta virt. eigenvalues -- 5.64813 5.65477 5.70301 5.71103 5.71481 Beta virt. eigenvalues -- 5.71808 5.72217 5.72282 5.72695 5.73091 Beta virt. eigenvalues -- 5.73169 5.73311 5.73670 5.73746 5.74029 Beta virt. eigenvalues -- 5.74249 5.74381 5.74666 5.74921 5.74951 Beta virt. eigenvalues -- 5.75326 5.75661 5.75992 5.76031 5.76616 Beta virt. eigenvalues -- 5.77106 5.77454 5.78131 5.78750 5.79222 Beta virt. eigenvalues -- 5.79452 5.80227 5.80496 5.82301 5.82700 Beta virt. eigenvalues -- 5.87040 5.87248 5.87991 5.88289 5.89201 Beta virt. eigenvalues -- 5.90144 5.90547 5.91112 6.10103 6.10563 Beta virt. eigenvalues -- 6.11407 6.12471 6.12965 6.14844 6.15796 Beta virt. eigenvalues -- 6.16295 6.17081 6.17958 6.19634 6.20552 Beta virt. eigenvalues -- 6.20760 6.21275 6.23488 6.24211 6.27708 Beta virt. eigenvalues -- 6.27889 6.30696 6.32811 6.39090 6.39276 Beta virt. eigenvalues -- 6.42521 6.42763 7.03723 7.09852 7.10944 Beta virt. eigenvalues -- 7.15148 7.19531 7.21395 7.22478 7.24030 Beta virt. eigenvalues -- 7.24895 7.25235 7.26759 7.27405 7.29285 Beta virt. eigenvalues -- 7.29938 7.32987 7.34270 7.36194 7.37327 Beta virt. eigenvalues -- 7.38017 7.40006 7.41339 7.42873 7.49054 Beta virt. eigenvalues -- 7.52430 7.54740 7.56409 7.68133 7.69413 Beta virt. eigenvalues -- 7.71185 7.72319 7.73202 7.74040 7.75333 Beta virt. eigenvalues -- 7.75751 7.76635 7.77753 7.78270 7.78788 Beta virt. eigenvalues -- 7.79996 7.80630 7.81080 7.81200 7.81485 Beta virt. eigenvalues -- 7.81921 7.82261 7.83188 7.83771 7.84757 Beta virt. eigenvalues -- 7.85079 7.85437 7.86515 7.86947 7.87237 Beta virt. eigenvalues -- 7.87976 7.88726 7.89178 7.89924 7.91621 Beta virt. eigenvalues -- 7.92297 7.93129 7.93875 7.95215 7.97142 Beta virt. eigenvalues -- 7.97827 8.00743 8.02884 8.06674 8.08119 Beta virt. eigenvalues -- 8.09195 8.10012 8.11103 8.11358 8.14379 Beta virt. eigenvalues -- 8.14790 8.15857 8.17969 8.19001 8.21118 Beta virt. eigenvalues -- 8.21980 8.22604 8.22812 8.23913 8.24487 Beta virt. eigenvalues -- 8.25243 8.25825 8.26402 8.26940 8.27778 Beta virt. eigenvalues -- 8.28541 8.30724 8.33931 8.34425 8.34860 Beta virt. eigenvalues -- 8.36769 8.38312 8.41413 8.42466 8.64589 Beta virt. eigenvalues -- 8.65397 8.67712 8.68870 8.73956 8.75128 Beta virt. eigenvalues -- 8.76271 8.77009 8.79752 8.81587 8.84086 Beta virt. eigenvalues -- 8.85243 9.53314 9.53747 9.57650 9.57882 Beta virt. eigenvalues -- 9.65359 9.66268 9.68808 9.72080 9.99658 Beta virt. eigenvalues -- 10.00187 10.00836 10.01087 10.01769 10.02417 Beta virt. eigenvalues -- 10.03006 10.04180 10.05837 10.06179 10.07980 Beta virt. eigenvalues -- 10.09016 10.31771 10.32226 10.32321 10.32797 Beta virt. eigenvalues -- 10.34042 10.34573 10.35177 10.35946 10.37007 Beta virt. eigenvalues -- 10.38117 10.38691 10.41322 10.45178 10.46020 Beta virt. eigenvalues -- 10.47088 10.48820 10.49600 10.50137 10.52434 Beta virt. eigenvalues -- 10.52762 10.61076 10.64978 10.78782 10.80592 Beta virt. eigenvalues -- 10.92753 10.95553 11.32783 11.43879 11.52469 Beta virt. eigenvalues -- 11.55612 13.96012 13.99514 14.13353 14.20452 Beta virt. eigenvalues -- 14.25790 14.28901 14.34365 14.36678 23.42719 Beta virt. eigenvalues -- 23.44897 23.45145 23.47805 23.75554 23.76650 Beta virt. eigenvalues -- 23.76881 23.77213 23.77922 23.78435 23.78917 Beta virt. eigenvalues -- 23.79405 23.83860 23.84926 23.85374 23.85693 Beta virt. eigenvalues -- 23.93044 23.94627 23.95143 23.95691 23.98066 Beta virt. eigenvalues -- 23.99754 24.00415 24.01098 24.01841 24.01908 Beta virt. eigenvalues -- 24.02621 24.02954 24.03689 24.03830 24.04382 Beta virt. eigenvalues -- 24.04789 24.11150 24.12881 24.13408 24.13991 Beta virt. eigenvalues -- 44.19270 44.30583 44.34375 53.50876 53.54741 Beta virt. eigenvalues -- 53.69966 53.72106 53.86712 53.89851 60.30863 Beta virt. eigenvalues -- 69.71018 69.72435 69.74097 69.76499 69.88369 Beta virt. eigenvalues -- 69.88639 69.88925 69.89677 69.90912 69.91053 Beta virt. eigenvalues -- 69.91609 69.92267 69.92517 69.93107 69.95073 Beta virt. eigenvalues -- 69.95506 70.04582 70.05393 70.07567 70.07916 Beta virt. eigenvalues -- 70.08308 70.08470 70.10225 70.10267 70.10421 Beta virt. eigenvalues -- 70.11535 70.12193 70.12327 70.12706 70.13279 Beta virt. eigenvalues -- 70.13960 70.14299 70.16281 70.16768 70.18240 Beta virt. eigenvalues -- 70.19725 71.44638 71.46824 140.91340 163.25673 Beta virt. eigenvalues -- 163.30801 420.71521 485.23970 485.26563 Condensed to atoms (all electrons): Atomic-Atomic Spin Densities. Mulliken charges and spin densities: 1 2 1 P -0.006907 0.034356 2 P 0.106586 0.380975 3 Si 0.063557 1.546268 4 C -0.264102 0.035429 5 C 0.156132 0.001498 6 C -0.215977 0.002257 7 H 0.022507 0.000923 8 C 0.176805 -0.000881 9 C -0.208234 0.002589 10 H 0.020840 0.000222 11 C 0.155549 -0.007989 12 C -0.281921 0.000988 13 H 0.118250 -0.000012 14 H 0.069422 0.000052 15 H 0.117554 0.000073 16 C -0.250552 0.000085 17 H 0.095733 -0.000087 18 H 0.089272 0.000073 19 H 0.089453 0.000043 20 C -0.310319 0.019058 21 H 0.132572 -0.001158 22 H 0.072337 0.002691 23 H 0.129847 -0.006049 24 C -0.224559 0.010548 25 C 0.126223 0.014518 26 C -0.206208 -0.008336 27 H 0.022966 0.000735 28 C 0.176250 0.023253 29 C -0.213309 -0.007251 30 H 0.021604 0.000427 31 C 0.158212 0.020957 32 C -0.275546 0.001445 33 H 0.149371 0.005988 34 H 0.071012 -0.000286 35 H 0.113508 0.000699 36 C -0.250734 -0.002018 37 H 0.094848 0.001258 38 H 0.091758 0.000492 39 H 0.089754 0.000344 40 C -0.249688 -0.000327 41 H 0.117900 0.002215 42 H 0.073800 0.000239 43 H 0.111295 -0.004776 44 C -0.236795 -0.015554 45 C 0.079777 0.004038 46 C -0.164430 -0.001442 47 H 0.029518 0.000625 48 C 0.139301 0.008125 49 C -0.173625 -0.001700 50 H 0.027789 0.001061 51 C 0.136375 0.011961 52 C -0.278753 0.010966 53 H 0.118376 -0.002212 54 H 0.083181 0.000830 55 H 0.120204 -0.009019 56 C -0.251980 -0.000711 57 H 0.100256 0.000390 58 H 0.093814 0.000334 59 H 0.088574 0.000075 60 C -0.288748 0.006926 61 H 0.117732 -0.001248 62 H 0.070330 0.001536 63 H 0.119189 -0.003684 64 C -0.199641 -0.030957 65 C 0.115143 0.016482 66 C -0.200473 -0.008497 67 H 0.025854 0.000514 68 C 0.175165 0.021581 69 C -0.198359 -0.006484 70 H 0.026453 0.000894 71 C 0.105874 0.026332 72 C -0.285208 0.002068 73 H 0.152133 0.001272 74 H 0.068859 0.000883 75 H 0.108105 -0.002835 76 C -0.252212 -0.001843 77 H 0.099575 0.001279 78 H 0.092998 0.000268 79 H 0.099503 0.000395 80 C -0.272527 -0.002120 81 H 0.123298 0.000718 82 H 0.076628 -0.000145 83 H 0.110948 0.000736 84 P 0.018573 0.009124 85 P -0.003223 0.003186 86 Si 0.020113 -0.110439 87 C 0.001406 -0.000165 88 C -0.002045 0.000088 89 C -0.000837 0.000018 90 H -0.000073 0.000001 91 C 0.002371 -0.000041 92 C -0.003678 0.000044 93 H -0.001972 -0.000011 94 C 0.003573 -0.000311 95 C -0.001455 -0.000005 96 H -0.000080 0.000008 97 H -0.000201 0.000000 98 H -0.003675 -0.000006 99 C -0.001598 -0.000011 100 H -0.004600 0.000034 101 H -0.000021 0.000000 102 H -0.000158 -0.000000 103 C -0.000771 0.001211 104 H 0.007069 -0.003164 105 H -0.003676 0.000001 106 H -0.003652 0.000474 107 C 0.000044 0.000091 108 C 0.000035 0.000137 109 C -0.000026 0.000064 110 H 0.000000 0.000002 111 C 0.000003 -0.000011 112 C -0.000007 0.000014 113 H -0.000000 0.000000 114 C -0.000025 0.000057 115 C -0.000408 -0.000239 116 H -0.000106 0.001021 117 H -0.000043 -0.000017 118 H -0.001388 -0.000005 119 C -0.000000 0.000000 120 H -0.000000 0.000000 121 H -0.000000 0.000000 122 H -0.000000 -0.000000 123 C -0.000055 0.000029 124 H -0.000013 0.000002 125 H -0.000003 0.000002 126 H 0.000251 -0.000037 127 C 0.000028 -0.000261 128 C 0.000117 -0.000081 129 C -0.000004 -0.000005 130 H 0.000002 -0.000001 131 C 0.000001 -0.000002 132 C -0.000004 0.000006 133 H -0.000000 0.000000 134 C -0.000034 -0.000033 135 C -0.001019 -0.000132 136 H -0.000160 0.000011 137 H -0.000779 0.000001 138 H 0.004865 -0.000359 139 C 0.000000 -0.000000 140 H 0.000000 -0.000000 141 H -0.000000 0.000000 142 H -0.000000 0.000000 143 C 0.000022 -0.000021 144 H -0.000037 0.000025 145 H 0.000001 -0.000000 146 H 0.000007 -0.000005 147 C 0.000123 -0.000355 148 C -0.002450 0.000524 149 C 0.000279 0.000207 150 H -0.001949 0.000020 151 C 0.002079 -0.000129 152 C 0.002074 0.000218 153 H -0.001035 -0.000002 154 C -0.000256 -0.000505 155 C -0.001341 0.000878 156 H 0.000621 -0.005272 157 H -0.001738 0.000183 158 H -0.000093 0.000039 159 C -0.005717 -0.000020 160 H -0.000063 -0.000000 161 H -0.000974 0.000002 162 H 0.007967 0.000002 163 C 0.001635 -0.000138 164 H 0.000165 -0.000008 165 H -0.002518 -0.000016 166 H 0.001473 0.000708 Sum of Mulliken charges = -0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 P -0.006907 0.034356 2 P 0.106586 0.380975 3 Si 0.063557 1.546268 4 C -0.264102 0.035429 5 C 0.156132 0.001498 6 C -0.193470 0.003180 8 C 0.176805 -0.000881 9 C -0.187394 0.002811 11 C 0.155549 -0.007989 12 C 0.023306 0.001102 16 C 0.023905 0.000114 20 C 0.024437 0.014543 24 C -0.224559 0.010548 25 C 0.126223 0.014518 26 C -0.183242 -0.007600 28 C 0.176250 0.023253 29 C -0.191705 -0.006825 31 C 0.158212 0.020957 32 C 0.058344 0.007846 36 C 0.025627 0.000076 40 C 0.053306 -0.002648 44 C -0.236795 -0.015554 45 C 0.079777 0.004038 46 C -0.134912 -0.000817 48 C 0.139301 0.008125 49 C -0.145835 -0.000639 51 C 0.136375 0.011961 52 C 0.043009 0.000566 56 C 0.030664 0.000088 60 C 0.018504 0.003530 64 C -0.199641 -0.030957 65 C 0.115143 0.016482 66 C -0.174619 -0.007983 68 C 0.175165 0.021581 69 C -0.171906 -0.005591 71 C 0.105874 0.026332 72 C 0.043890 0.001388 76 C 0.039863 0.000099 80 C 0.038347 -0.000811 84 P 0.018573 0.009124 85 P -0.003223 0.003186 86 Si 0.020113 -0.110439 87 C 0.001406 -0.000165 88 C -0.002045 0.000088 89 C -0.000911 0.000019 91 C 0.002371 -0.000041 92 C -0.005650 0.000034 94 C 0.003573 -0.000311 95 C -0.005411 -0.000003 99 C -0.006377 0.000023 103 C -0.001029 -0.001477 107 C 0.000044 0.000091 108 C 0.000035 0.000137 109 C -0.000026 0.000065 111 C 0.000003 -0.000011 112 C -0.000007 0.000015 114 C -0.000025 0.000057 115 C -0.001944 0.000760 119 C -0.000000 0.000000 123 C 0.000180 -0.000005 127 C 0.000028 -0.000261 128 C 0.000117 -0.000081 129 C -0.000003 -0.000005 131 C 0.000001 -0.000002 132 C -0.000004 0.000007 134 C -0.000034 -0.000033 135 C 0.002906 -0.000479 139 C 0.000000 -0.000000 143 C -0.000008 -0.000001 147 C 0.000123 -0.000355 148 C -0.002450 0.000524 149 C -0.001669 0.000227 151 C 0.002079 -0.000129 152 C 0.001038 0.000215 154 C -0.000256 -0.000505 155 C -0.002550 -0.004172 159 C 0.001213 -0.000016 163 C 0.000755 0.000547 Mulliken charges and spin densities condensed to fragments: 1 -0.020937 2.103369 2 0.020937 -0.103369 Electronic spatial extent (au): = 32167.5137 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4160 Y= 2.7284 Z= -0.8216 Tot= 3.1819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -243.6953 YY= -245.5955 ZZ= -239.4111 XY= 2.0464 XZ= -4.9371 YZ= 1.6879 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7947 YY= -2.6949 ZZ= 3.4895 XY= 2.0464 XZ= -4.9371 YZ= 1.6879 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2040.9751 YYY= -815.3696 ZZZ= -137.9137 XYY= -686.6627 XXY= -280.7822 XXZ= -77.2186 XZZ= -659.7681 YZZ= -262.9480 YYZ= -27.4565 XYZ= -5.4037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18659.2955 YYYY= -14645.0073 ZZZZ= -10404.1358 XXXY= 323.6825 XXXZ= -142.1512 YYYX= 230.8444 YYYZ= 975.4379 ZZZX= -133.9280 ZZZY= 978.5678 XXYY= -5294.6562 XXZZ= -4764.1621 YYZZ= -4181.0578 XXYZ= 216.8140 YYXZ= 13.2611 ZZXY= 222.7974 N-N= 5.172112171704D+03 E-N=-1.590340757701D+04 KE= 2.362370704670D+03 Leave Link 601 at Mon Aug 1 18:45:18 2016, MaxMem= 2147483648 cpu: 29.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l122.exe) CPIOFr: IOpCl= 1 IRwI=-1 IRwCP= 731 ICalc= 1 LCPTot= 8575252 Len1MO= 28132176 IndFrg= 64839604 Counterpoise: doing DCBS calculation for fragment 2 NewBq=T Leave Link 122 at Mon Aug 1 18:45:20 2016, MaxMem= 2147483648 cpu: 8.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 153 alpha electrons 151 beta electrons nuclear repulsion energy 5271.5895330890 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 166 NActive= 166 NUniq= 166 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1956217577 Hartrees. Nuclear repulsion after empirical dispersion term = 5271.3939113313 Hartrees. No density basis found on file 718. Leave Link 301 at Mon Aug 1 18:45:21 2016, MaxMem= 2147483648 cpu: 0.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.27D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1916 1921 1921 1929 1938 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Mon Aug 1 18:46:15 2016, MaxMem= 2147483648 cpu: 216.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 18:46:18 2016, MaxMem= 2147483648 cpu: 9.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.53157126400 JPrj=0 DoOrth=F DoCkMO=F. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Leave Link 401 at Mon Aug 1 18:47:46 2016, MaxMem= 2147483648 cpu: 349.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 19199506 IEndB= 19199506 NGot= 2147483648 MDV= 2134683985 LenX= 2134683985 LenY= 2128300783 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 550000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2368.60689814821 DIIS: error= 1.39D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2368.60689814821 IErMin= 1 ErrMin= 1.39D-02 ErrMax= 1.39D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D+00 BMatP= 4.70D+00 IDIUse=3 WtCom= 8.61D-01 WtEn= 1.39D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= -0.021 Goal= None Shift= 0.000 GapD= -0.021 DampG=0.250 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.98D-03 MaxDP=4.95D-01 OVMax= 7.18D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 4.95D-04 CP: 9.89D-01 E= -2368.70605899546 Delta-E= -0.099160847250 Rises=F Damp=T DIIS: error= 5.82D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2368.70605899546 IErMin= 2 ErrMin= 5.82D-03 ErrMax= 5.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D+00 BMatP= 4.70D+00 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.82D-02 Coeff-Com: -0.135D+00 0.113D+01 Coeff-En: 0.440D+00 0.560D+00 Coeff: -0.101D+00 0.110D+01 Gap= -0.016 Goal= None Shift= 0.000 Gap= 0.019 Goal= None Shift= 0.000 RMSDP=1.58D-03 MaxDP=3.90D-01 DE=-9.92D-02 OVMax= 9.62D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 1.55D-03 CP: 9.30D-01 4.76D-01 E= -2362.32872313456 Delta-E= 6.377335860904 Rises=F Damp=F DIIS: error= 3.10D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2368.70605899546 IErMin= 2 ErrMin= 5.82D-03 ErrMax= 3.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D+01 BMatP= 1.07D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 14 forward-backward iterations Coeff-En: 0.310D+00 0.632D+00 0.581D-01 Coeff: 0.310D+00 0.632D+00 0.581D-01 Gap= -0.002 Goal= None Shift= 0.000 Gap= -0.017 Goal= None Shift= 0.000 RMSDP=1.52D-03 MaxDP=3.83D-01 DE= 6.38D+00 OVMax= 9.26D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 6.30D-04 CP: 9.61D-01 8.99D-01 1.19D-01 E= -2369.31445815406 Delta-E= -6.985735019505 Rises=F Damp=F DIIS: error= 9.77D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.31445815406 IErMin= 2 ErrMin= 5.82D-03 ErrMax= 9.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D+00 BMatP= 1.07D+00 IDIUse=3 WtCom= 9.19D-02 WtEn= 9.08D-01 EnCoef did 100 forward-backward iterations Coeff-Com: 0.296D+00 0.156D+00 0.617D-02 0.542D+00 Coeff-En: 0.325D+00 0.324D-02 0.235D-03 0.671D+00 Coeff: 0.323D+00 0.172D-01 0.780D-03 0.659D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.009 Goal= None Shift= 0.000 RMSDP=4.88D-04 MaxDP=8.07D-02 DE=-6.99D+00 OVMax= 5.37D-01 Cycle 5 Pass 0 IDiag 1: RMSU= 3.30D-04 CP: 9.79D-01 4.95D-01 6.74D-02 5.48D-01 E= -2369.75044941132 Delta-E= -0.435991257255 Rises=F Damp=F DIIS: error= 3.96D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.75044941132 IErMin= 5 ErrMin= 3.96D-03 ErrMax= 3.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-01 BMatP= 1.07D+00 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.96D-02 Coeff-Com: 0.178D+00 0.729D-02 0.548D-02 0.400D+00 0.410D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.181D+00 0.819D+00 Coeff: 0.171D+00 0.700D-02 0.526D-02 0.391D+00 0.426D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.20D-04 MaxDP=9.56D-02 DE=-4.36D-01 OVMax= 5.73D-01 Cycle 6 Pass 0 IDiag 1: RMSU= 1.93D-04 CP: 9.76D-01 5.65D-01 7.60D-02 6.98D-01 2.91D-01 E= -2369.82363410784 Delta-E= -0.073184696518 Rises=F Damp=F DIIS: error= 2.96D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.82363410784 IErMin= 6 ErrMin= 2.96D-03 ErrMax= 2.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-01 BMatP= 4.13D-01 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.96D-02 Coeff-Com: 0.673D-01-0.247D-01 0.104D-01 0.204D+00 0.385D+00 0.357D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.342D+00 0.658D+00 Coeff: 0.653D-01-0.240D-01 0.101D-01 0.198D+00 0.384D+00 0.366D+00 Gap= 0.078 Goal= None Shift= 0.000 Gap= 0.022 Goal= None Shift= 0.000 RMSDP=1.73D-04 MaxDP=6.52D-02 DE=-7.32D-02 OVMax= 2.73D-01 Cycle 7 Pass 0 IDiag 1: RMSU= 1.04D-04 CP: 9.77D-01 5.61D-01 7.96D-02 6.65D-01 5.25D-01 CP: 4.16D-01 E= -2369.87685349279 Delta-E= -0.053219384954 Rises=F Damp=F DIIS: error= 1.91D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.87685349279 IErMin= 7 ErrMin= 1.91D-03 ErrMax= 1.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 1.78D-01 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 Coeff-Com: 0.275D-01-0.264D-01 0.733D-02 0.930D-01 0.232D+00 0.285D+00 Coeff-Com: 0.381D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.151D+00 Coeff-En: 0.849D+00 Coeff: 0.270D-01-0.259D-01 0.719D-02 0.912D-01 0.228D+00 0.282D+00 Coeff: 0.390D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=6.70D-05 MaxDP=2.56D-02 DE=-5.32D-02 OVMax= 8.83D-02 Cycle 8 Pass 0 IDiag 1: RMSU= 4.79D-05 CP: 9.76D-01 5.57D-01 8.04D-02 6.74D-01 5.11D-01 CP: 5.36D-01 6.17D-01 E= -2369.88437449896 Delta-E= -0.007521006169 Rises=F Damp=F DIIS: error= 6.96D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.88437449896 IErMin= 8 ErrMin= 6.96D-04 ErrMax= 6.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-03 BMatP= 3.04D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.96D-03 Coeff-Com: 0.155D-01-0.261D-01 0.142D-02 0.190D-01 0.554D-01 0.804D-01 Coeff-Com: 0.303D+00 0.551D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.233D+00 0.767D+00 Coeff: 0.154D-01-0.259D-01 0.141D-02 0.189D-01 0.550D-01 0.798D-01 Coeff: 0.303D+00 0.553D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=3.18D-05 MaxDP=9.28D-03 DE=-7.52D-03 OVMax= 3.75D-02 Cycle 9 Pass 0 IDiag 1: RMSU= 2.14D-05 CP: 9.76D-01 5.52D-01 8.19D-02 6.68D-01 5.26D-01 CP: 5.02D-01 7.83D-01 7.39D-01 E= -2369.88591407583 Delta-E= -0.001539576872 Rises=F Damp=F DIIS: error= 6.58D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.88591407583 IErMin= 9 ErrMin= 6.58D-04 ErrMax= 6.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-03 BMatP= 6.27D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.58D-03 Coeff-Com: 0.841D-02-0.157D-01 0.114D-02-0.397D-03 0.376D-02 0.141D-01 Coeff-Com: 0.170D+00 0.440D+00 0.379D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.219D+00 0.781D+00 Coeff: 0.836D-02-0.156D-01 0.113D-02-0.394D-03 0.373D-02 0.140D-01 Coeff: 0.169D+00 0.438D+00 0.382D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=2.29D-03 DE=-1.54D-03 OVMax= 1.10D-02 Cycle 10 Pass 0 IDiag 1: RMSU= 1.06D-05 CP: 9.76D-01 5.51D-01 8.23D-02 6.68D-01 5.18D-01 CP: 5.11D-01 7.86D-01 8.46D-01 8.67D-01 E= -2369.88650459509 Delta-E= -0.000590519255 Rises=F Damp=F DIIS: error= 8.59D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.88650459509 IErMin=10 ErrMin= 8.59D-05 ErrMax= 8.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-04 BMatP= 2.20D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-02-0.848D-02 0.208D-03-0.193D-02-0.113D-01-0.955D-02 Coeff-Com: 0.202D-01 0.127D+00 0.221D+00 0.657D+00 Coeff: 0.567D-02-0.848D-02 0.208D-03-0.193D-02-0.113D-01-0.955D-02 Coeff: 0.202D-01 0.127D+00 0.221D+00 0.657D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=2.01D-03 DE=-5.91D-04 OVMax= 7.61D-03 Cycle 11 Pass 0 IDiag 1: RMSU= 8.06D-06 CP: 9.76D-01 5.48D-01 8.24D-02 6.67D-01 5.16D-01 CP: 5.06D-01 8.12D-01 8.82D-01 1.08D+00 1.30D+00 E= -2369.88658622120 Delta-E= -0.000081626115 Rises=F Damp=F DIIS: error= 8.92D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2369.88658622120 IErMin=10 ErrMin= 8.59D-05 ErrMax= 8.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-05 BMatP= 1.96D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-02-0.355D-02 0.188D-03-0.112D-02-0.867D-02-0.771D-02 Coeff-Com: -0.233D-01 0.271D-02 0.707D-01 0.466D+00 0.502D+00 Coeff: 0.283D-02-0.355D-02 0.188D-03-0.112D-02-0.867D-02-0.771D-02 Coeff: -0.233D-01 0.271D-02 0.707D-01 0.466D+00 0.502D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=9.52D-06 MaxDP=1.14D-03 DE=-8.16D-05 OVMax= 3.34D-03 Cycle 12 Pass 0 IDiag 1: RMSU= 4.71D-06 CP: 9.76D-01 5.46D-01 8.25D-02 6.66D-01 5.10D-01 CP: 5.10D-01 8.20D-01 9.34D-01 1.20D+00 1.77D+00 CP: 1.61D+00 E= -2369.88663414852 Delta-E= -0.000047927319 Rises=F Damp=F DIIS: error= 4.10D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2369.88663414852 IErMin=12 ErrMin= 4.10D-05 ErrMax= 4.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 7.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-02-0.161D-02 0.102D-03-0.246D-03-0.387D-02-0.275D-02 Coeff-Com: -0.207D-01-0.220D-01-0.282D-02 0.162D+00 0.318D+00 0.572D+00 Coeff: 0.132D-02-0.161D-02 0.102D-03-0.246D-03-0.387D-02-0.275D-02 Coeff: -0.207D-01-0.220D-01-0.282D-02 0.162D+00 0.318D+00 0.572D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=1.56D-03 DE=-4.79D-05 OVMax= 1.79D-03 Cycle 13 Pass 0 IDiag 1: RMSU= 3.46D-06 CP: 9.76D-01 5.44D-01 8.26D-02 6.64D-01 5.05D-01 CP: 5.09D-01 8.36D-01 9.77D-01 1.34D+00 2.25D+00 CP: 2.56D+00 2.10D+00 E= -2369.88668617319 Delta-E= -0.000052024673 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2369.88668617319 IErMin=13 ErrMin= 2.91D-05 ErrMax= 2.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-02-0.135D-02 0.769D-04-0.998D-04-0.284D-02-0.174D-02 Coeff-Com: -0.163D-01-0.181D-01-0.629D-02 0.110D+00 0.236D+00 0.486D+00 Coeff-Com: 0.214D+00 Coeff: 0.108D-02-0.135D-02 0.769D-04-0.998D-04-0.284D-02-0.174D-02 Coeff: -0.163D-01-0.181D-01-0.629D-02 0.110D+00 0.236D+00 0.486D+00 Coeff: 0.214D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=5.88D-06 MaxDP=7.85D-04 DE=-5.20D-05 OVMax= 1.96D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 14 Pass 1 IDiag 1: E= -2369.88517182599 Delta-E= 0.001514347203 Rises=F Damp=F DIIS: error= 4.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.88517182599 IErMin= 1 ErrMin= 4.39D-04 ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-03 BMatP= 1.27D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=5.88D-06 MaxDP=7.85D-04 DE= 1.51D-03 OVMax= 3.29D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 2.99D-04 CP: 9.85D-01 E= -2369.88545801049 Delta-E= -0.000286184496 Rises=F Damp=F DIIS: error= 3.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.88545801049 IErMin= 2 ErrMin= 3.08D-05 ErrMax= 3.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 1.27D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-01 0.989D+00 Coeff: 0.107D-01 0.989D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=4.08D-06 MaxDP=1.70D-03 DE=-2.86D-04 OVMax= 6.38D-03 Cycle 16 Pass 1 IDiag 1: RMSU= 4.07D-06 CP: 9.85D-01 1.00D+00 E= -2369.88542920623 Delta-E= 0.000028804252 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.88545801049 IErMin= 2 ErrMin= 3.08D-05 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-05 BMatP= 1.12D-05 IDIUse=3 WtCom= 4.94D-01 WtEn= 5.06D-01 Coeff-Com: 0.139D-03 0.755D+00 0.245D+00 Coeff-En: 0.000D+00 0.835D+00 0.165D+00 Coeff: 0.685D-04 0.795D+00 0.205D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=1.18D-03 DE= 2.88D-05 OVMax= 4.75D-03 Cycle 17 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 9.85D-01 1.00D+00 4.05D-01 E= -2369.88546058030 Delta-E= -0.000031374067 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.88546058030 IErMin= 4 ErrMin= 1.33D-05 ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-06 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.582D-03 0.513D+00 0.125D+00 0.362D+00 Coeff: -0.582D-03 0.513D+00 0.125D+00 0.362D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=6.19D-07 MaxDP=1.57D-04 DE=-3.14D-05 OVMax= 5.12D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 5.00D-07 CP: 9.85D-01 1.00D+00 3.45D-01 7.45D-01 E= -2369.88546167452 Delta-E= -0.000001094220 Rises=F Damp=F DIIS: error= 5.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.88546167452 IErMin= 5 ErrMin= 5.36D-06 ErrMax= 5.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 3.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-03 0.258D+00 0.520D-01 0.255D+00 0.435D+00 Coeff: -0.383D-03 0.258D+00 0.520D-01 0.255D+00 0.435D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=5.83D-05 DE=-1.09D-06 OVMax= 3.05D-04 Cycle 19 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 9.85D-01 1.00D+00 3.28D-01 8.35D-01 7.97D-01 E= -2369.88546173552 Delta-E= -0.000000061003 Rises=F Damp=F DIIS: error= 3.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.88546173552 IErMin= 6 ErrMin= 3.32D-06 ErrMax= 3.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-08 BMatP= 2.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-03 0.652D-01 0.408D-02 0.116D+00 0.368D+00 0.447D+00 Coeff: -0.139D-03 0.652D-01 0.408D-02 0.116D+00 0.368D+00 0.447D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=4.36D-05 DE=-6.10D-08 OVMax= 1.39D-04 Cycle 20 Pass 1 IDiag 1: RMSU= 8.08D-08 CP: 9.85D-01 1.00D+00 3.39D-01 8.21D-01 8.72D-01 CP: 7.14D-01 E= -2369.88546176092 Delta-E= -0.000000025395 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.88546176092 IErMin= 7 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 9.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-04-0.111D-01-0.105D-01 0.297D-01 0.155D+00 0.334D+00 Coeff-Com: 0.503D+00 Coeff: -0.181D-04-0.111D-01-0.105D-01 0.297D-01 0.155D+00 0.334D+00 Coeff: 0.503D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=4.56D-08 MaxDP=9.75D-06 DE=-2.54D-08 OVMax= 4.27D-05 Cycle 21 Pass 1 IDiag 1: RMSU= 3.89D-08 CP: 9.85D-01 1.00D+00 3.36D-01 8.37D-01 8.84D-01 CP: 7.91D-01 9.43D-01 E= -2369.88546176541 Delta-E= -0.000000004487 Rises=F Damp=F DIIS: error= 6.32D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.88546176541 IErMin= 8 ErrMin= 6.32D-07 ErrMax= 6.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 1.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-04-0.223D-01-0.974D-02 0.121D-03 0.370D-01 0.170D+00 Coeff-Com: 0.366D+00 0.459D+00 Coeff: 0.141D-04-0.223D-01-0.974D-02 0.121D-03 0.370D-01 0.170D+00 Coeff: 0.366D+00 0.459D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=2.44D-08 MaxDP=7.42D-06 DE=-4.49D-09 OVMax= 1.53D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 9.85D-01 1.00D+00 3.37D-01 8.44D-01 8.85D-01 CP: 8.22D-01 1.02D+00 9.26D-01 E= -2369.88546176637 Delta-E= -0.000000000965 Rises=F Damp=F DIIS: error= 3.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.88546176637 IErMin= 9 ErrMin= 3.03D-07 ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-10 BMatP= 3.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-04-0.132D-01-0.450D-02-0.829D-02-0.253D-01 0.238D-01 Coeff-Com: 0.952D-01 0.339D+00 0.593D+00 Coeff: 0.170D-04-0.132D-01-0.450D-02-0.829D-02-0.253D-01 0.238D-01 Coeff: 0.952D-01 0.339D+00 0.593D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=5.06D-06 DE=-9.65D-10 OVMax= 1.49D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 9.85D-01 1.00D+00 3.37D-01 8.45D-01 8.94D-01 CP: 8.36D-01 1.07D+00 1.13D+00 1.10D+00 E= -2369.88546176664 Delta-E= -0.000000000267 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.88546176664 IErMin=10 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-10 BMatP= 9.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.970D-05-0.367D-02-0.857D-03-0.570D-02-0.311D-01-0.306D-01 Coeff-Com: -0.488D-01 0.987D-01 0.453D+00 0.568D+00 Coeff: 0.970D-05-0.367D-02-0.857D-03-0.570D-02-0.311D-01-0.306D-01 Coeff: -0.488D-01 0.987D-01 0.453D+00 0.568D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=8.13D-09 MaxDP=2.18D-06 DE=-2.67D-10 OVMax= 5.35D-06 Cycle 24 Pass 1 IDiag 1: RMSU= 4.41D-09 CP: 9.85D-01 1.00D+00 3.37D-01 8.47D-01 8.93D-01 CP: 8.49D-01 1.11D+00 1.22D+00 1.27D+00 1.01D+00 E= -2369.88546176674 Delta-E= -0.000000000103 Rises=F Damp=F DIIS: error= 6.41D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2369.88546176674 IErMin=11 ErrMin= 6.41D-08 ErrMax= 6.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-11 BMatP= 3.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-05 0.769D-03 0.413D-03-0.170D-02-0.167D-01-0.261D-01 Coeff-Com: -0.561D-01-0.637D-02 0.192D+00 0.372D+00 0.541D+00 Coeff: 0.235D-05 0.769D-03 0.413D-03-0.170D-02-0.167D-01-0.261D-01 Coeff: -0.561D-01-0.637D-02 0.192D+00 0.372D+00 0.541D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=3.31D-09 MaxDP=9.75D-07 DE=-1.03D-10 OVMax= 2.14D-06 SCF Done: E(UB97D) = -2369.88546177 A.U. after 24 cycles NFock= 24 Conv=0.33D-08 -V/T= 2.0031 = 0.0000 = 0.0000 = 1.0000 = 2.0109 S= 1.0036 = 0.000000000000E+00 KE= 2.362505114952D+03 PE=-1.610211713474D+04 EE= 6.098332646695D+03 Annihilation of the first spin contaminant: S**2 before annihilation 2.0109, after 2.0001 Leave Link 502 at Mon Aug 1 20:55:25 2016, MaxMem= 2147483648 cpu: 30528.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. Hyperfine terms turned off by default for NAtoms > 100. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 3-A. Alpha occ. eigenvalues -- -76.26956 -76.25125 -65.36610 -9.91357 -9.91284 Alpha occ. eigenvalues -- -9.91273 -9.91197 -9.91122 -9.91046 -9.90825 Alpha occ. eigenvalues -- -9.90801 -9.90578 -9.90564 -9.90504 -9.90494 Alpha occ. eigenvalues -- -9.90463 -9.90413 -9.90156 -9.90078 -9.89981 Alpha occ. eigenvalues -- -9.89764 -9.89345 -9.89337 -9.89265 -9.89237 Alpha occ. eigenvalues -- -9.89204 -9.89196 -9.89175 -9.89132 -9.88993 Alpha occ. eigenvalues -- -9.88969 -9.88817 -9.88670 -9.88664 -9.88638 Alpha occ. eigenvalues -- -9.88454 -9.88452 -9.88422 -9.88168 -6.34171 Alpha occ. eigenvalues -- -6.32442 -5.07214 -4.56598 -4.56567 -4.56264 Alpha occ. eigenvalues -- -4.54884 -4.54845 -4.54384 -3.49014 -3.48853 Alpha occ. eigenvalues -- -3.48759 -0.78813 -0.78428 -0.78152 -0.77721 Alpha occ. eigenvalues -- -0.71791 -0.71343 -0.71117 -0.70981 -0.70792 Alpha occ. eigenvalues -- -0.70605 -0.70367 -0.70078 -0.63876 -0.63588 Alpha occ. eigenvalues -- -0.63268 -0.63102 -0.62915 -0.62605 -0.61558 Alpha occ. eigenvalues -- -0.61343 -0.61036 -0.60941 -0.60610 -0.60399 Alpha occ. eigenvalues -- -0.56154 -0.54650 -0.51752 -0.51588 -0.51189 Alpha occ. eigenvalues -- -0.51150 -0.50920 -0.50563 -0.49772 -0.48562 Alpha occ. eigenvalues -- -0.44532 -0.43876 -0.43274 -0.43204 -0.42817 Alpha occ. eigenvalues -- -0.42356 -0.42137 -0.40722 -0.39355 -0.38810 Alpha occ. eigenvalues -- -0.38263 -0.38105 -0.38028 -0.37843 -0.37571 Alpha occ. eigenvalues -- -0.37541 -0.37249 -0.37056 -0.36809 -0.36757 Alpha occ. eigenvalues -- -0.36635 -0.36369 -0.36353 -0.36075 -0.35644 Alpha occ. eigenvalues -- -0.35546 -0.35546 -0.35327 -0.35259 -0.35014 Alpha occ. eigenvalues -- -0.34928 -0.34848 -0.34766 -0.34702 -0.34540 Alpha occ. eigenvalues -- -0.34278 -0.34195 -0.33711 -0.33019 -0.32346 Alpha occ. eigenvalues -- -0.31880 -0.31803 -0.31670 -0.31425 -0.30546 Alpha occ. eigenvalues -- -0.30255 -0.29606 -0.29554 -0.29389 -0.29117 Alpha occ. eigenvalues -- -0.29023 -0.28914 -0.28413 -0.27937 -0.27534 Alpha occ. eigenvalues -- -0.26803 -0.24078 -0.22270 -0.21489 -0.21193 Alpha occ. eigenvalues -- -0.20994 -0.20802 -0.20485 -0.20329 -0.19935 Alpha occ. eigenvalues -- -0.17628 -0.17354 -0.11925 Alpha virt. eigenvalues -- -0.05315 -0.04249 -0.03923 -0.03820 -0.03197 Alpha virt. eigenvalues -- -0.02877 -0.02409 -0.02176 -0.01081 0.00087 Alpha virt. eigenvalues -- 0.00397 0.01757 0.01907 0.02031 0.02518 Alpha virt. eigenvalues -- 0.03366 0.03727 0.03933 0.04053 0.04335 Alpha virt. eigenvalues -- 0.04593 0.04797 0.05098 0.05410 0.05530 Alpha virt. eigenvalues -- 0.05766 0.05919 0.06304 0.06602 0.06690 Alpha virt. eigenvalues -- 0.06925 0.07238 0.07254 0.07524 0.07883 Alpha virt. eigenvalues -- 0.07982 0.08088 0.08182 0.08187 0.08652 Alpha virt. eigenvalues -- 0.08909 0.09039 0.09226 0.09427 0.09658 Alpha virt. eigenvalues -- 0.09850 0.09969 0.10078 0.10491 0.10630 Alpha virt. eigenvalues -- 0.10726 0.10846 0.11012 0.11368 0.11719 Alpha virt. eigenvalues -- 0.11780 0.11940 0.12089 0.12206 0.12362 Alpha virt. eigenvalues -- 0.12567 0.12743 0.12809 0.12927 0.13201 Alpha virt. eigenvalues -- 0.13245 0.13465 0.13683 0.13892 0.14275 Alpha virt. eigenvalues -- 0.14415 0.14457 0.14843 0.14929 0.15224 Alpha virt. eigenvalues -- 0.15449 0.15605 0.15919 0.15952 0.16109 Alpha virt. eigenvalues -- 0.16346 0.16472 0.16566 0.17001 0.17121 Alpha virt. eigenvalues -- 0.17423 0.17728 0.17862 0.18009 0.18313 Alpha virt. eigenvalues -- 0.18531 0.18684 0.19048 0.19092 0.19303 Alpha virt. eigenvalues -- 0.19424 0.19474 0.19747 0.19829 0.19964 Alpha virt. eigenvalues -- 0.20034 0.20339 0.20547 0.20619 0.20876 Alpha virt. eigenvalues -- 0.21060 0.21259 0.21271 0.21496 0.21610 Alpha virt. eigenvalues -- 0.21982 0.22130 0.22258 0.22456 0.22579 Alpha virt. eigenvalues -- 0.23047 0.23090 0.23318 0.23945 0.24032 Alpha virt. eigenvalues -- 0.24096 0.24355 0.24445 0.24766 0.24938 Alpha virt. eigenvalues -- 0.25004 0.25142 0.25255 0.25590 0.25629 Alpha virt. eigenvalues -- 0.25959 0.26163 0.26222 0.26455 0.26496 Alpha virt. eigenvalues -- 0.26914 0.27006 0.27158 0.27248 0.27436 Alpha virt. eigenvalues -- 0.27689 0.27784 0.27991 0.28134 0.28392 Alpha virt. eigenvalues -- 0.28561 0.28663 0.28827 0.29037 0.29094 Alpha virt. eigenvalues -- 0.29244 0.29465 0.29522 0.29670 0.29907 Alpha virt. eigenvalues -- 0.30025 0.30192 0.30317 0.30393 0.30480 Alpha virt. eigenvalues -- 0.30697 0.30791 0.30898 0.31242 0.31394 Alpha virt. eigenvalues -- 0.31483 0.31644 0.31816 0.32077 0.32299 Alpha virt. eigenvalues -- 0.32466 0.32554 0.32786 0.32891 0.33121 Alpha virt. eigenvalues -- 0.33148 0.33614 0.33786 0.33984 0.34144 Alpha virt. eigenvalues -- 0.34185 0.34427 0.34510 0.34711 0.34873 Alpha virt. eigenvalues -- 0.35055 0.35542 0.35771 0.35826 0.35984 Alpha virt. eigenvalues -- 0.36268 0.36311 0.36569 0.36901 0.37053 Alpha virt. eigenvalues -- 0.37397 0.37617 0.37746 0.37851 0.37917 Alpha virt. eigenvalues -- 0.38201 0.38420 0.38640 0.38838 0.38900 Alpha virt. eigenvalues -- 0.38977 0.39059 0.39393 0.39558 0.39799 Alpha virt. eigenvalues -- 0.40045 0.40198 0.40323 0.40405 0.40700 Alpha virt. eigenvalues -- 0.40825 0.40932 0.40979 0.41137 0.41245 Alpha virt. eigenvalues -- 0.41316 0.41513 0.41762 0.41889 0.42259 Alpha virt. eigenvalues -- 0.42402 0.42543 0.42628 0.42793 0.43010 Alpha virt. eigenvalues -- 0.43234 0.43419 0.43718 0.43844 0.43941 Alpha virt. eigenvalues -- 0.44130 0.44266 0.44520 0.44626 0.44714 Alpha virt. eigenvalues -- 0.44817 0.45146 0.45314 0.45434 0.45595 Alpha virt. eigenvalues -- 0.45689 0.45863 0.45949 0.46244 0.46523 Alpha virt. eigenvalues -- 0.46565 0.46843 0.47065 0.47164 0.47352 Alpha virt. eigenvalues -- 0.47554 0.47589 0.47898 0.47969 0.48074 Alpha virt. eigenvalues -- 0.48274 0.48318 0.48405 0.48732 0.48799 Alpha virt. eigenvalues -- 0.49158 0.49235 0.49464 0.49562 0.49662 Alpha virt. eigenvalues -- 0.49843 0.49922 0.50021 0.50258 0.50409 Alpha virt. eigenvalues -- 0.50584 0.50685 0.50988 0.51098 0.51314 Alpha virt. eigenvalues -- 0.51473 0.51502 0.51614 0.51724 0.52101 Alpha virt. eigenvalues -- 0.52243 0.52378 0.52409 0.52507 0.52668 Alpha virt. eigenvalues -- 0.52814 0.52901 0.53073 0.53279 0.53344 Alpha virt. eigenvalues -- 0.53416 0.53595 0.53713 0.53792 0.54022 Alpha virt. eigenvalues -- 0.54219 0.54367 0.54554 0.54762 0.54836 Alpha virt. eigenvalues -- 0.55020 0.55053 0.55249 0.55506 0.55544 Alpha virt. eigenvalues -- 0.55736 0.55870 0.55968 0.56243 0.56477 Alpha virt. eigenvalues -- 0.56503 0.56594 0.56836 0.56998 0.57069 Alpha virt. eigenvalues -- 0.57286 0.57317 0.57522 0.57726 0.57844 Alpha virt. eigenvalues -- 0.57882 0.57952 0.58089 0.58330 0.58729 Alpha virt. eigenvalues -- 0.58790 0.58875 0.59057 0.59177 0.59461 Alpha virt. eigenvalues -- 0.59545 0.59720 0.59985 0.60056 0.60142 Alpha virt. eigenvalues -- 0.60291 0.60364 0.60625 0.60678 0.60841 Alpha virt. eigenvalues -- 0.60997 0.61209 0.61276 0.61611 0.61690 Alpha virt. eigenvalues -- 0.61869 0.61951 0.62128 0.62421 0.62569 Alpha virt. eigenvalues -- 0.62695 0.62875 0.62954 0.63125 0.63403 Alpha virt. eigenvalues -- 0.63538 0.63781 0.63975 0.64026 0.64062 Alpha virt. eigenvalues -- 0.64504 0.64610 0.64838 0.64932 0.65011 Alpha virt. eigenvalues -- 0.65197 0.65367 0.65457 0.65765 0.65946 Alpha virt. eigenvalues -- 0.66218 0.66253 0.66527 0.66611 0.66950 Alpha virt. eigenvalues -- 0.66990 0.67250 0.67303 0.67480 0.67828 Alpha virt. eigenvalues -- 0.67931 0.68136 0.68262 0.68436 0.68685 Alpha virt. eigenvalues -- 0.68795 0.68888 0.69027 0.69397 0.69597 Alpha virt. eigenvalues -- 0.69697 0.69832 0.70031 0.70164 0.70382 Alpha virt. eigenvalues -- 0.70556 0.70674 0.70887 0.70928 0.71041 Alpha virt. eigenvalues -- 0.71290 0.71523 0.71728 0.71936 0.72334 Alpha virt. eigenvalues -- 0.72414 0.72608 0.72820 0.72898 0.73026 Alpha virt. eigenvalues -- 0.73261 0.73503 0.73662 0.73826 0.74086 Alpha virt. eigenvalues -- 0.74249 0.74364 0.74682 0.74795 0.74934 Alpha virt. eigenvalues -- 0.75056 0.75518 0.75596 0.75788 0.75917 Alpha virt. eigenvalues -- 0.76048 0.76285 0.76340 0.76416 0.76693 Alpha virt. eigenvalues -- 0.76978 0.77209 0.77464 0.77749 0.77789 Alpha virt. eigenvalues -- 0.77910 0.78240 0.78369 0.78448 0.78478 Alpha virt. eigenvalues -- 0.78803 0.78987 0.79415 0.79532 0.79606 Alpha virt. eigenvalues -- 0.79879 0.80294 0.80405 0.80547 0.80654 Alpha virt. eigenvalues -- 0.80820 0.81072 0.81297 0.81541 0.81830 Alpha virt. eigenvalues -- 0.81913 0.82154 0.82296 0.82435 0.82697 Alpha virt. eigenvalues -- 0.82932 0.82969 0.83230 0.83359 0.83614 Alpha virt. eigenvalues -- 0.83656 0.84176 0.84326 0.84545 0.84724 Alpha virt. eigenvalues -- 0.84944 0.85372 0.85521 0.85783 0.85854 Alpha virt. eigenvalues -- 0.85962 0.86171 0.86313 0.86429 0.86667 Alpha virt. eigenvalues -- 0.86797 0.86984 0.87371 0.87655 0.87724 Alpha virt. eigenvalues -- 0.87846 0.88093 0.88175 0.88341 0.88561 Alpha virt. eigenvalues -- 0.88854 0.89150 0.89305 0.89489 0.89809 Alpha virt. eigenvalues -- 0.89929 0.90006 0.90510 0.90628 0.90875 Alpha virt. eigenvalues -- 0.90961 0.91207 0.91443 0.91537 0.91770 Alpha virt. eigenvalues -- 0.91950 0.91981 0.92314 0.92609 0.92883 Alpha virt. eigenvalues -- 0.93127 0.93299 0.93399 0.93448 0.93731 Alpha virt. eigenvalues -- 0.93937 0.94069 0.94226 0.94512 0.94750 Alpha virt. eigenvalues -- 0.94884 0.95010 0.95345 0.95439 0.95833 Alpha virt. eigenvalues -- 0.96028 0.96083 0.96313 0.96474 0.96675 Alpha virt. eigenvalues -- 0.96825 0.97199 0.97364 0.97444 0.97777 Alpha virt. eigenvalues -- 0.97864 0.98207 0.98314 0.98577 0.98707 Alpha virt. eigenvalues -- 0.98821 0.99156 0.99208 0.99545 0.99705 Alpha virt. eigenvalues -- 0.99822 1.00047 1.00271 1.00446 1.00499 Alpha virt. eigenvalues -- 1.00694 1.00872 1.00996 1.01197 1.01436 Alpha virt. eigenvalues -- 1.01659 1.01774 1.02006 1.02250 1.02455 Alpha virt. eigenvalues -- 1.02705 1.02828 1.03043 1.03250 1.03374 Alpha virt. eigenvalues -- 1.03709 1.03939 1.04268 1.04415 1.04513 Alpha virt. eigenvalues -- 1.04861 1.04945 1.05185 1.05505 1.05568 Alpha virt. eigenvalues -- 1.05803 1.05960 1.06158 1.06438 1.06848 Alpha virt. eigenvalues -- 1.07030 1.07167 1.07246 1.07579 1.07901 Alpha virt. eigenvalues -- 1.08131 1.08472 1.08551 1.08680 1.08984 Alpha virt. eigenvalues -- 1.09167 1.09316 1.09511 1.09617 1.09820 Alpha virt. eigenvalues -- 1.09980 1.10321 1.10472 1.10888 1.11066 Alpha virt. eigenvalues -- 1.11200 1.11287 1.11660 1.11946 1.12199 Alpha virt. eigenvalues -- 1.12308 1.12470 1.12640 1.12835 1.12986 Alpha virt. eigenvalues -- 1.13151 1.13703 1.13796 1.13964 1.14054 Alpha virt. eigenvalues -- 1.14377 1.14506 1.14659 1.14917 1.15226 Alpha virt. eigenvalues -- 1.15401 1.15676 1.15727 1.15910 1.16119 Alpha virt. eigenvalues -- 1.16386 1.16606 1.16704 1.16995 1.17115 Alpha virt. eigenvalues -- 1.17166 1.17278 1.17614 1.17884 1.17976 Alpha virt. eigenvalues -- 1.18220 1.18405 1.18584 1.18627 1.18933 Alpha virt. eigenvalues -- 1.18997 1.19050 1.19370 1.19394 1.19657 Alpha virt. eigenvalues -- 1.19763 1.19983 1.20160 1.20280 1.20732 Alpha virt. eigenvalues -- 1.20770 1.20924 1.21157 1.21406 1.21505 Alpha virt. eigenvalues -- 1.21871 1.21940 1.22102 1.22247 1.22409 Alpha virt. eigenvalues -- 1.22569 1.22740 1.23126 1.23342 1.23499 Alpha virt. eigenvalues -- 1.23614 1.23969 1.24030 1.24204 1.24520 Alpha virt. eigenvalues -- 1.24611 1.24721 1.24802 1.24987 1.25132 Alpha virt. eigenvalues -- 1.25525 1.25615 1.25771 1.25996 1.26142 Alpha virt. eigenvalues -- 1.26335 1.26465 1.26788 1.27154 1.27345 Alpha virt. eigenvalues -- 1.27442 1.27595 1.27639 1.27847 1.28130 Alpha virt. eigenvalues -- 1.28278 1.28363 1.28479 1.28657 1.28768 Alpha virt. eigenvalues -- 1.28978 1.29142 1.29506 1.29641 1.29787 Alpha virt. eigenvalues -- 1.29869 1.30186 1.30389 1.30455 1.30740 Alpha virt. eigenvalues -- 1.30774 1.31056 1.31349 1.31581 1.31768 Alpha virt. eigenvalues -- 1.31875 1.31984 1.32203 1.32384 1.32568 Alpha virt. eigenvalues -- 1.32861 1.32944 1.33140 1.33286 1.33518 Alpha virt. eigenvalues -- 1.33733 1.33872 1.34026 1.34299 1.34518 Alpha virt. eigenvalues -- 1.34720 1.35072 1.35214 1.35328 1.35418 Alpha virt. eigenvalues -- 1.35878 1.35929 1.36157 1.36248 1.36440 Alpha virt. eigenvalues -- 1.36684 1.37004 1.37072 1.37151 1.37496 Alpha virt. eigenvalues -- 1.37545 1.37844 1.37992 1.38098 1.38450 Alpha virt. eigenvalues -- 1.38772 1.38806 1.38921 1.39009 1.39234 Alpha virt. eigenvalues -- 1.39269 1.39596 1.39690 1.39813 1.39897 Alpha virt. eigenvalues -- 1.39966 1.40213 1.40372 1.40420 1.40810 Alpha virt. eigenvalues -- 1.40980 1.41372 1.41485 1.41709 1.41760 Alpha virt. eigenvalues -- 1.42068 1.42165 1.42314 1.42392 1.42604 Alpha virt. eigenvalues -- 1.42755 1.42985 1.43201 1.43377 1.43464 Alpha virt. eigenvalues -- 1.43589 1.43683 1.43820 1.44061 1.44253 Alpha virt. eigenvalues -- 1.44444 1.44617 1.44811 1.45066 1.45264 Alpha virt. eigenvalues -- 1.45328 1.45498 1.45639 1.45758 1.46067 Alpha virt. eigenvalues -- 1.46214 1.46417 1.46536 1.46722 1.46874 Alpha virt. eigenvalues -- 1.47091 1.47164 1.47409 1.47550 1.47986 Alpha virt. eigenvalues -- 1.48093 1.48318 1.48426 1.48654 1.48979 Alpha virt. eigenvalues -- 1.49126 1.49411 1.49490 1.49996 1.50038 Alpha virt. eigenvalues -- 1.50312 1.50511 1.50757 1.50835 1.50995 Alpha virt. eigenvalues -- 1.51269 1.51424 1.51632 1.51823 1.52089 Alpha virt. eigenvalues -- 1.52400 1.52539 1.52851 1.52905 1.53387 Alpha virt. eigenvalues -- 1.53421 1.53759 1.53815 1.54331 1.54390 Alpha virt. eigenvalues -- 1.54536 1.54726 1.54840 1.55052 1.55389 Alpha virt. eigenvalues -- 1.55593 1.55637 1.55746 1.56103 1.56515 Alpha virt. eigenvalues -- 1.56673 1.56788 1.57110 1.57282 1.57359 Alpha virt. eigenvalues -- 1.57679 1.57950 1.58107 1.58253 1.58419 Alpha virt. eigenvalues -- 1.58524 1.59006 1.59145 1.59380 1.59694 Alpha virt. eigenvalues -- 1.59806 1.60067 1.60341 1.60583 1.61056 Alpha virt. eigenvalues -- 1.61283 1.61694 1.61842 1.61888 1.61903 Alpha virt. eigenvalues -- 1.62118 1.62319 1.62614 1.62824 1.62894 Alpha virt. eigenvalues -- 1.63309 1.63428 1.63608 1.64080 1.64201 Alpha virt. eigenvalues -- 1.64301 1.64418 1.64771 1.64878 1.65096 Alpha virt. eigenvalues -- 1.65371 1.65509 1.65656 1.66105 1.66414 Alpha virt. eigenvalues -- 1.66494 1.66597 1.66954 1.67125 1.67176 Alpha virt. eigenvalues -- 1.67776 1.67886 1.68136 1.68461 1.68549 Alpha virt. eigenvalues -- 1.68740 1.68840 1.69118 1.69400 1.69639 Alpha virt. eigenvalues -- 1.69898 1.70146 1.70591 1.70649 1.70765 Alpha virt. eigenvalues -- 1.70959 1.71479 1.71605 1.71730 1.72137 Alpha virt. eigenvalues -- 1.72274 1.72474 1.72612 1.72673 1.72972 Alpha virt. eigenvalues -- 1.73327 1.73532 1.73603 1.73808 1.73848 Alpha virt. eigenvalues -- 1.74061 1.74246 1.74470 1.74547 1.74723 Alpha virt. eigenvalues -- 1.75010 1.75062 1.75134 1.75369 1.75739 Alpha virt. eigenvalues -- 1.76253 1.76431 1.76716 1.76727 1.77075 Alpha virt. eigenvalues -- 1.77187 1.77257 1.77600 1.77827 1.77919 Alpha virt. eigenvalues -- 1.78426 1.78639 1.78824 1.78956 1.78987 Alpha virt. eigenvalues -- 1.79318 1.79636 1.79917 1.80116 1.80341 Alpha virt. eigenvalues -- 1.80427 1.80524 1.80933 1.81082 1.81426 Alpha virt. eigenvalues -- 1.81557 1.81761 1.81982 1.82280 1.82301 Alpha virt. eigenvalues -- 1.82590 1.82859 1.83032 1.83144 1.83428 Alpha virt. eigenvalues -- 1.83662 1.83902 1.84117 1.84181 1.84525 Alpha virt. eigenvalues -- 1.84643 1.84764 1.84912 1.85408 1.85597 Alpha virt. eigenvalues -- 1.85675 1.85872 1.86146 1.86255 1.86452 Alpha virt. eigenvalues -- 1.86670 1.87001 1.87177 1.87249 1.87601 Alpha virt. eigenvalues -- 1.87738 1.88061 1.88226 1.88293 1.88343 Alpha virt. eigenvalues -- 1.88647 1.88915 1.89145 1.89407 1.89620 Alpha virt. eigenvalues -- 1.89793 1.89883 1.90065 1.90382 1.90776 Alpha virt. eigenvalues -- 1.90866 1.91006 1.91160 1.91345 1.91675 Alpha virt. eigenvalues -- 1.92013 1.92204 1.92470 1.92631 1.92874 Alpha virt. eigenvalues -- 1.93233 1.93380 1.93800 1.93843 1.93973 Alpha virt. eigenvalues -- 1.94152 1.94502 1.94847 1.94929 1.95013 Alpha virt. eigenvalues -- 1.95269 1.95464 1.95729 1.95860 1.96104 Alpha virt. eigenvalues -- 1.96508 1.96665 1.96805 1.97138 1.97330 Alpha virt. eigenvalues -- 1.97730 1.98047 1.98187 1.98499 1.98585 Alpha virt. eigenvalues -- 1.99015 1.99158 1.99543 1.99638 2.00305 Alpha virt. eigenvalues -- 2.00574 2.01054 2.01152 2.01297 2.02297 Alpha virt. eigenvalues -- 2.02559 2.02759 2.03251 2.03555 2.03716 Alpha virt. eigenvalues -- 2.04180 2.04653 2.04803 2.05496 2.05872 Alpha virt. eigenvalues -- 2.06397 2.06628 2.06859 2.07147 2.08023 Alpha virt. eigenvalues -- 2.08330 2.08791 2.08910 2.09267 2.09562 Alpha virt. eigenvalues -- 2.09663 2.10030 2.10202 2.10515 2.10714 Alpha virt. eigenvalues -- 2.10960 2.11180 2.11355 2.11410 2.11565 Alpha virt. eigenvalues -- 2.11806 2.12005 2.12434 2.12606 2.12672 Alpha virt. eigenvalues -- 2.13066 2.13200 2.13563 2.13710 2.14032 Alpha virt. eigenvalues -- 2.14150 2.14393 2.14599 2.14924 2.15068 Alpha virt. eigenvalues -- 2.15373 2.15377 2.15556 2.15703 2.15788 Alpha virt. eigenvalues -- 2.16149 2.16231 2.16388 2.16649 2.16882 Alpha virt. eigenvalues -- 2.17264 2.17439 2.17792 2.17958 2.18121 Alpha virt. eigenvalues -- 2.18631 2.18770 2.18873 2.19220 2.19564 Alpha virt. eigenvalues -- 2.19768 2.19794 2.20267 2.20367 2.20812 Alpha virt. eigenvalues -- 2.21044 2.21256 2.21341 2.21900 2.22143 Alpha virt. eigenvalues -- 2.22373 2.22528 2.22824 2.22975 2.23203 Alpha virt. eigenvalues -- 2.23520 2.23729 2.24281 2.24479 2.24651 Alpha virt. eigenvalues -- 2.24906 2.25169 2.25427 2.25874 2.26093 Alpha virt. eigenvalues -- 2.26274 2.26403 2.26610 2.26926 2.27087 Alpha virt. eigenvalues -- 2.27426 2.27845 2.28148 2.28312 2.28533 Alpha virt. eigenvalues -- 2.28720 2.28939 2.29181 2.29252 2.29366 Alpha virt. eigenvalues -- 2.29608 2.30000 2.30323 2.30931 2.31278 Alpha virt. eigenvalues -- 2.31711 2.31932 2.32237 2.32741 2.33367 Alpha virt. eigenvalues -- 2.33626 2.33991 2.34323 2.34623 2.34979 Alpha virt. eigenvalues -- 2.35110 2.35440 2.35894 2.36268 2.36662 Alpha virt. eigenvalues -- 2.36878 2.37204 2.37588 2.37737 2.37896 Alpha virt. eigenvalues -- 2.38304 2.38505 2.38722 2.38870 2.39081 Alpha virt. eigenvalues -- 2.39402 2.39610 2.39955 2.40137 2.40428 Alpha virt. eigenvalues -- 2.40589 2.40826 2.41447 2.41694 2.41897 Alpha virt. eigenvalues -- 2.42271 2.42624 2.42811 2.43076 2.43542 Alpha virt. eigenvalues -- 2.43860 2.44096 2.44300 2.44848 2.44938 Alpha virt. eigenvalues -- 2.45290 2.45426 2.45630 2.45934 2.46291 Alpha virt. eigenvalues -- 2.46330 2.46507 2.46667 2.46967 2.47175 Alpha virt. eigenvalues -- 2.47611 2.48004 2.48306 2.48401 2.48610 Alpha virt. eigenvalues -- 2.48932 2.49233 2.49440 2.49672 2.50307 Alpha virt. eigenvalues -- 2.50516 2.51117 2.51530 2.51728 2.52016 Alpha virt. eigenvalues -- 2.52377 2.52493 2.52955 2.53496 2.53656 Alpha virt. eigenvalues -- 2.53787 2.54059 2.54543 2.54751 2.55053 Alpha virt. eigenvalues -- 2.55269 2.55493 2.55621 2.56116 2.56266 Alpha virt. eigenvalues -- 2.56384 2.56839 2.57004 2.57207 2.57326 Alpha virt. eigenvalues -- 2.57662 2.57874 2.58031 2.58373 2.58406 Alpha virt. eigenvalues -- 2.58852 2.59126 2.59579 2.59848 2.60073 Alpha virt. eigenvalues -- 2.60289 2.60488 2.60824 2.61288 2.61558 Alpha virt. eigenvalues -- 2.61701 2.62278 2.62707 2.62791 2.63267 Alpha virt. eigenvalues -- 2.63682 2.64144 2.64558 2.64668 2.65055 Alpha virt. eigenvalues -- 2.65785 2.66338 2.66620 2.67024 2.67274 Alpha virt. eigenvalues -- 2.67744 2.67888 2.68112 2.68210 2.68967 Alpha virt. eigenvalues -- 2.69257 2.69401 2.69674 2.70213 2.70271 Alpha virt. eigenvalues -- 2.71042 2.71583 2.71722 2.72196 2.72628 Alpha virt. eigenvalues -- 2.72747 2.73025 2.73576 2.73749 2.74507 Alpha virt. eigenvalues -- 2.74771 2.74920 2.75568 2.75912 2.76122 Alpha virt. eigenvalues -- 2.77054 2.77937 2.78583 2.78847 2.79623 Alpha virt. eigenvalues -- 2.79888 2.80169 2.80675 2.80968 2.81365 Alpha virt. eigenvalues -- 2.82047 2.82337 2.82613 2.83310 2.83510 Alpha virt. eigenvalues -- 2.83919 2.84147 2.84450 2.85085 2.85483 Alpha virt. eigenvalues -- 2.85683 2.85974 2.86202 2.86812 2.87122 Alpha virt. eigenvalues -- 2.87634 2.87749 2.88253 2.88863 2.89115 Alpha virt. eigenvalues -- 2.89269 2.89851 2.90508 2.90874 2.91469 Alpha virt. eigenvalues -- 2.92273 2.92422 2.92828 2.93308 2.93802 Alpha virt. eigenvalues -- 2.94197 2.94451 2.94677 2.95045 2.95447 Alpha virt. eigenvalues -- 2.95514 2.96166 2.96406 2.96864 2.97150 Alpha virt. eigenvalues -- 2.97751 2.97885 2.98019 2.98426 2.98921 Alpha virt. eigenvalues -- 2.99106 2.99307 2.99338 2.99588 2.99968 Alpha virt. eigenvalues -- 3.00492 3.00806 3.01042 3.01251 3.01667 Alpha virt. eigenvalues -- 3.02267 3.02505 3.03025 3.03185 3.03266 Alpha virt. eigenvalues -- 3.03541 3.04035 3.04245 3.04650 3.04975 Alpha virt. eigenvalues -- 3.05074 3.05521 3.05787 3.05954 3.06263 Alpha virt. eigenvalues -- 3.06355 3.06775 3.06932 3.07362 3.07713 Alpha virt. eigenvalues -- 3.08198 3.08365 3.08529 3.08831 3.09033 Alpha virt. eigenvalues -- 3.09231 3.09488 3.09886 3.09944 3.10350 Alpha virt. eigenvalues -- 3.10727 3.10997 3.11382 3.11417 3.11934 Alpha virt. eigenvalues -- 3.12252 3.12541 3.12660 3.13013 3.13481 Alpha virt. eigenvalues -- 3.13944 3.14429 3.14815 3.15601 3.15933 Alpha virt. eigenvalues -- 3.16498 3.17060 3.17229 3.17340 3.17887 Alpha virt. eigenvalues -- 3.18042 3.18553 3.18909 3.18981 3.19260 Alpha virt. eigenvalues -- 3.19694 3.20052 3.20241 3.20922 3.21029 Alpha virt. eigenvalues -- 3.21769 3.21937 3.22149 3.22336 3.22850 Alpha virt. eigenvalues -- 3.23044 3.23542 3.23569 3.24159 3.24259 Alpha virt. eigenvalues -- 3.24414 3.24754 3.24938 3.25059 3.25374 Alpha virt. eigenvalues -- 3.25475 3.26149 3.26242 3.26685 3.26810 Alpha virt. eigenvalues -- 3.26959 3.27877 3.28034 3.28599 3.28865 Alpha virt. eigenvalues -- 3.29158 3.29377 3.29694 3.30352 3.30502 Alpha virt. eigenvalues -- 3.31052 3.31148 3.31479 3.31617 3.31959 Alpha virt. eigenvalues -- 3.32459 3.32676 3.33231 3.33464 3.34109 Alpha virt. eigenvalues -- 3.34416 3.34776 3.35342 3.35415 3.35684 Alpha virt. eigenvalues -- 3.36109 3.36318 3.36398 3.36486 3.36733 Alpha virt. eigenvalues -- 3.36812 3.37004 3.37405 3.37590 3.37764 Alpha virt. eigenvalues -- 3.37834 3.37896 3.38098 3.38550 3.38745 Alpha virt. eigenvalues -- 3.38883 3.39332 3.39450 3.39579 3.40102 Alpha virt. eigenvalues -- 3.40287 3.40414 3.40853 3.40900 3.41198 Alpha virt. eigenvalues -- 3.41506 3.41640 3.41948 3.41995 3.42175 Alpha virt. eigenvalues -- 3.42241 3.42436 3.42665 3.42969 3.43272 Alpha virt. eigenvalues -- 3.43557 3.43736 3.43791 3.44076 3.44494 Alpha virt. eigenvalues -- 3.44895 3.44904 3.45190 3.45356 3.45487 Alpha virt. eigenvalues -- 3.45722 3.46018 3.46299 3.46372 3.46725 Alpha virt. eigenvalues -- 3.46830 3.47112 3.47367 3.47566 3.47658 Alpha virt. eigenvalues -- 3.47858 3.48073 3.48161 3.48628 3.48844 Alpha virt. eigenvalues -- 3.48862 3.49059 3.49294 3.49644 3.50214 Alpha virt. eigenvalues -- 3.50687 3.50767 3.51242 3.51352 3.51742 Alpha virt. eigenvalues -- 3.51918 3.52138 3.52433 3.52768 3.52836 Alpha virt. eigenvalues -- 3.53307 3.53384 3.53718 3.53789 3.53908 Alpha virt. eigenvalues -- 3.54603 3.54796 3.54897 3.55097 3.55762 Alpha virt. eigenvalues -- 3.56150 3.56702 3.56795 3.57153 3.57516 Alpha virt. eigenvalues -- 3.57605 3.57955 3.58292 3.58543 3.58764 Alpha virt. eigenvalues -- 3.58887 3.59028 3.59284 3.59883 3.59935 Alpha virt. eigenvalues -- 3.60453 3.60796 3.60943 3.61331 3.61650 Alpha virt. eigenvalues -- 3.61976 3.62043 3.62470 3.63158 3.63353 Alpha virt. eigenvalues -- 3.63529 3.63840 3.64192 3.64520 3.64647 Alpha virt. eigenvalues -- 3.65131 3.66229 3.66575 3.66708 3.67354 Alpha virt. eigenvalues -- 3.67749 3.68502 3.68698 3.69043 3.69531 Alpha virt. eigenvalues -- 3.69718 3.70855 3.71310 3.71450 3.71904 Alpha virt. eigenvalues -- 3.72100 3.73240 3.73475 3.73730 3.74374 Alpha virt. eigenvalues -- 3.74860 3.75159 3.75371 3.75872 3.76379 Alpha virt. eigenvalues -- 3.76605 3.76795 3.77488 3.78149 3.78455 Alpha virt. eigenvalues -- 3.78485 3.79120 3.79214 3.79763 3.80659 Alpha virt. eigenvalues -- 3.81180 3.81663 3.82122 3.82683 3.83531 Alpha virt. eigenvalues -- 3.84728 3.85656 3.85988 3.86834 3.87234 Alpha virt. eigenvalues -- 3.87605 3.87819 3.88079 3.88307 3.88656 Alpha virt. eigenvalues -- 3.89028 3.89533 3.90368 3.91023 3.92126 Alpha virt. eigenvalues -- 3.93189 3.94270 3.97139 3.97744 3.98139 Alpha virt. eigenvalues -- 3.99327 4.01208 4.02362 4.02646 4.02938 Alpha virt. eigenvalues -- 4.03083 4.03671 4.04098 4.05034 4.06506 Alpha virt. eigenvalues -- 4.07077 4.07722 4.08092 4.09952 4.10760 Alpha virt. eigenvalues -- 4.11111 4.11217 4.11460 4.11942 4.12499 Alpha virt. eigenvalues -- 4.12661 4.13205 4.13460 4.13791 4.14405 Alpha virt. eigenvalues -- 4.14715 4.15046 4.15677 4.15792 4.16408 Alpha virt. eigenvalues -- 4.17093 4.17852 4.18205 4.18422 4.18961 Alpha virt. eigenvalues -- 4.19255 4.19948 4.20553 4.21125 4.21371 Alpha virt. eigenvalues -- 4.21907 4.22482 4.22943 4.23233 4.23996 Alpha virt. eigenvalues -- 4.24235 4.24473 4.24563 4.25251 4.27077 Alpha virt. eigenvalues -- 4.27288 4.27454 4.28888 4.29278 4.29378 Alpha virt. eigenvalues -- 4.30015 4.30319 4.30774 4.30957 4.31206 Alpha virt. eigenvalues -- 4.32025 4.32308 4.32838 4.33007 4.33476 Alpha virt. eigenvalues -- 4.33910 4.34123 4.35229 4.36016 4.37868 Alpha virt. eigenvalues -- 4.38859 4.39750 4.41849 4.42591 4.43481 Alpha virt. eigenvalues -- 4.43621 4.44554 4.44901 4.45156 4.45571 Alpha virt. eigenvalues -- 4.47881 4.49532 4.50845 4.51844 4.52463 Alpha virt. eigenvalues -- 4.52683 4.52867 4.53045 4.54307 4.56687 Alpha virt. eigenvalues -- 4.57546 4.58563 4.61005 4.61942 4.62103 Alpha virt. eigenvalues -- 4.62200 4.62619 4.63408 4.63665 4.63944 Alpha virt. eigenvalues -- 4.64151 4.66547 4.67060 4.68104 4.69083 Alpha virt. eigenvalues -- 4.70480 4.71491 4.73373 4.74728 4.75689 Alpha virt. eigenvalues -- 4.77027 4.77414 4.77624 4.77867 4.78365 Alpha virt. eigenvalues -- 4.78682 4.78864 4.79394 4.79586 4.80296 Alpha virt. eigenvalues -- 4.80900 4.81131 4.82757 4.83304 4.84216 Alpha virt. eigenvalues -- 4.84417 4.84882 4.85373 4.85993 4.86636 Alpha virt. eigenvalues -- 4.87044 4.88855 4.89120 4.89473 4.90272 Alpha virt. eigenvalues -- 4.91025 4.91861 4.92492 4.92756 4.94981 Alpha virt. eigenvalues -- 4.95300 4.96303 4.97196 4.97711 4.98696 Alpha virt. eigenvalues -- 4.99197 4.99950 5.00201 5.00646 5.01170 Alpha virt. eigenvalues -- 5.01454 5.02046 5.02347 5.03639 5.04105 Alpha virt. eigenvalues -- 5.04816 5.05023 5.05334 5.06403 5.06668 Alpha virt. eigenvalues -- 5.07185 5.07606 5.08474 5.09223 5.09701 Alpha virt. eigenvalues -- 5.10067 5.11128 5.11655 5.12018 5.12360 Alpha virt. eigenvalues -- 5.12761 5.13765 5.14241 5.15306 5.16193 Alpha virt. eigenvalues -- 5.16846 5.17222 5.17651 5.17964 5.18292 Alpha virt. eigenvalues -- 5.18507 5.18586 5.18800 5.18932 5.19363 Alpha virt. eigenvalues -- 5.19871 5.20900 5.21479 5.22604 5.22854 Alpha virt. eigenvalues -- 5.23033 5.24153 5.24976 5.25526 5.26092 Alpha virt. eigenvalues -- 5.26850 5.27180 5.30266 5.30726 5.31503 Alpha virt. eigenvalues -- 5.32195 5.33532 5.34379 5.34939 5.35276 Alpha virt. eigenvalues -- 5.35531 5.36563 5.36746 5.37096 5.37965 Alpha virt. eigenvalues -- 5.38800 5.38935 5.39290 5.39969 5.40014 Alpha virt. eigenvalues -- 5.40541 5.40641 5.41372 5.41775 5.42015 Alpha virt. eigenvalues -- 5.42095 5.42229 5.42438 5.42865 5.43016 Alpha virt. eigenvalues -- 5.43655 5.44127 5.44371 5.45127 5.47741 Alpha virt. eigenvalues -- 5.48529 5.49088 5.50877 5.51966 5.52477 Alpha virt. eigenvalues -- 5.52907 5.53219 5.59210 5.59873 5.60488 Alpha virt. eigenvalues -- 5.60984 5.61602 5.61933 5.62162 5.62323 Alpha virt. eigenvalues -- 5.69056 5.69714 5.70439 5.70526 5.70796 Alpha virt. eigenvalues -- 5.71287 5.71607 5.71874 5.72070 5.72416 Alpha virt. eigenvalues -- 5.72668 5.72736 5.72962 5.73118 5.73271 Alpha virt. eigenvalues -- 5.73509 5.73878 5.73951 5.74175 5.74313 Alpha virt. eigenvalues -- 5.74359 5.74483 5.74894 5.75403 5.75532 Alpha virt. eigenvalues -- 5.75954 5.76444 5.76940 5.78383 5.78898 Alpha virt. eigenvalues -- 5.79317 5.79742 5.80177 5.85890 5.86332 Alpha virt. eigenvalues -- 5.86626 5.87008 5.87117 5.87955 5.88103 Alpha virt. eigenvalues -- 5.88581 6.09274 6.09370 6.10062 6.10534 Alpha virt. eigenvalues -- 6.10942 6.12072 6.12385 6.12454 6.15811 Alpha virt. eigenvalues -- 6.16430 6.17122 6.17309 6.18560 6.19198 Alpha virt. eigenvalues -- 6.19856 6.20320 6.25296 6.25794 6.27120 Alpha virt. eigenvalues -- 6.28554 6.38237 6.38576 6.38856 6.39695 Alpha virt. eigenvalues -- 7.03250 7.10150 7.10543 7.12117 7.17481 Alpha virt. eigenvalues -- 7.17653 7.19749 7.21279 7.22235 7.22603 Alpha virt. eigenvalues -- 7.23559 7.25021 7.25582 7.27568 7.29165 Alpha virt. eigenvalues -- 7.30563 7.34090 7.34708 7.35586 7.37026 Alpha virt. eigenvalues -- 7.37880 7.39838 7.48488 7.49404 7.50644 Alpha virt. eigenvalues -- 7.51864 7.66074 7.66701 7.68973 7.69548 Alpha virt. eigenvalues -- 7.70028 7.70072 7.71999 7.73274 7.73774 Alpha virt. eigenvalues -- 7.75193 7.75747 7.77196 7.77804 7.78444 Alpha virt. eigenvalues -- 7.78980 7.79947 7.80161 7.80493 7.81177 Alpha virt. eigenvalues -- 7.81306 7.81984 7.82346 7.82486 7.83288 Alpha virt. eigenvalues -- 7.83561 7.83921 7.84575 7.85246 7.85766 Alpha virt. eigenvalues -- 7.86654 7.87322 7.88338 7.88800 7.91315 Alpha virt. eigenvalues -- 7.91724 7.92917 7.94100 7.95771 7.97787 Alpha virt. eigenvalues -- 7.98716 8.06075 8.07269 8.08308 8.08846 Alpha virt. eigenvalues -- 8.09900 8.10207 8.11476 8.11976 8.12512 Alpha virt. eigenvalues -- 8.14760 8.16078 8.16391 8.17599 8.20607 Alpha virt. eigenvalues -- 8.21417 8.21810 8.22619 8.23510 8.23835 Alpha virt. eigenvalues -- 8.25168 8.25983 8.26111 8.26325 8.27670 Alpha virt. eigenvalues -- 8.32743 8.34070 8.35992 8.37418 8.38440 Alpha virt. eigenvalues -- 8.44455 8.46866 8.64168 8.64361 8.65511 Alpha virt. eigenvalues -- 8.65777 8.73494 8.74082 8.74925 8.75542 Alpha virt. eigenvalues -- 8.79151 8.80347 8.81950 8.82558 9.51741 Alpha virt. eigenvalues -- 9.52357 9.54037 9.54965 9.64700 9.65281 Alpha virt. eigenvalues -- 9.66168 9.67700 9.98910 9.99137 9.99444 Alpha virt. eigenvalues -- 9.99848 10.00070 10.00595 10.01001 10.01378 Alpha virt. eigenvalues -- 10.05003 10.05229 10.05992 10.06140 10.29970 Alpha virt. eigenvalues -- 10.30480 10.31229 10.31514 10.32354 10.32579 Alpha virt. eigenvalues -- 10.32991 10.33187 10.34979 10.35555 10.36134 Alpha virt. eigenvalues -- 10.37996 10.44296 10.44629 10.44846 10.45140 Alpha virt. eigenvalues -- 10.49249 10.49696 10.50167 10.50217 10.57823 Alpha virt. eigenvalues -- 10.59753 10.74563 10.80508 10.86368 10.87892 Alpha virt. eigenvalues -- 11.38823 11.39452 11.50493 11.55612 13.95835 Alpha virt. eigenvalues -- 13.99997 14.12876 14.17089 14.29610 14.30749 Alpha virt. eigenvalues -- 14.32194 14.33608 23.43475 23.44785 23.45955 Alpha virt. eigenvalues -- 23.48656 23.76201 23.77199 23.77535 23.77967 Alpha virt. eigenvalues -- 23.78298 23.78345 23.78789 23.79457 23.84914 Alpha virt. eigenvalues -- 23.85377 23.85579 23.85865 23.94463 23.95145 Alpha virt. eigenvalues -- 23.95221 23.95921 23.99432 24.00288 24.01336 Alpha virt. eigenvalues -- 24.01780 24.02237 24.02487 24.02718 24.03113 Alpha virt. eigenvalues -- 24.03524 24.03892 24.04150 24.05594 24.12478 Alpha virt. eigenvalues -- 24.13544 24.13799 24.14576 44.31849 44.40838 Alpha virt. eigenvalues -- 44.43863 53.46595 53.49492 53.65095 53.72178 Alpha virt. eigenvalues -- 53.79091 53.81442 60.40156 69.70781 69.71009 Alpha virt. eigenvalues -- 69.72016 69.72853 69.87167 69.87542 69.87743 Alpha virt. eigenvalues -- 69.88101 69.88236 69.88703 69.89240 69.89584 Alpha virt. eigenvalues -- 69.91912 69.92058 69.92869 69.93233 70.04141 Alpha virt. eigenvalues -- 70.04764 70.05487 70.05606 70.05917 70.06882 Alpha virt. eigenvalues -- 70.07313 70.08117 70.08812 70.09402 70.09699 Alpha virt. eigenvalues -- 70.09997 70.11124 70.11434 70.12235 70.12413 Alpha virt. eigenvalues -- 70.14976 70.15179 70.16077 70.16541 71.40559 Alpha virt. eigenvalues -- 71.43410 140.92354 163.26013 163.29176 420.75457 Alpha virt. eigenvalues -- 485.16386 485.23333 Beta occ. eigenvalues -- -76.26794 -76.25062 -65.36158 -9.91349 -9.91279 Beta occ. eigenvalues -- -9.91263 -9.91188 -9.91126 -9.91022 -9.90820 Beta occ. eigenvalues -- -9.90795 -9.90574 -9.90562 -9.90500 -9.90488 Beta occ. eigenvalues -- -9.90444 -9.90397 -9.90150 -9.90075 -9.89982 Beta occ. eigenvalues -- -9.89765 -9.89346 -9.89338 -9.89259 -9.89236 Beta occ. eigenvalues -- -9.89201 -9.89198 -9.89176 -9.89129 -9.88978 Beta occ. eigenvalues -- -9.88949 -9.88818 -9.88668 -9.88665 -9.88638 Beta occ. eigenvalues -- -9.88453 -9.88452 -9.88421 -9.88168 -6.34123 Beta occ. eigenvalues -- -6.32420 -5.07110 -4.56479 -4.56405 -4.56083 Beta occ. eigenvalues -- -4.54842 -4.54779 -4.54314 -3.48648 -3.48520 Beta occ. eigenvalues -- -3.48350 -0.78730 -0.78382 -0.78099 -0.77676 Beta occ. eigenvalues -- -0.71654 -0.71274 -0.71060 -0.70926 -0.70740 Beta occ. eigenvalues -- -0.70566 -0.70337 -0.70035 -0.63600 -0.63471 Beta occ. eigenvalues -- -0.63238 -0.63010 -0.62866 -0.62535 -0.61512 Beta occ. eigenvalues -- -0.61304 -0.60995 -0.60908 -0.60578 -0.60384 Beta occ. eigenvalues -- -0.55426 -0.54334 -0.51658 -0.51544 -0.51134 Beta occ. eigenvalues -- -0.51090 -0.50878 -0.50515 -0.49350 -0.48362 Beta occ. eigenvalues -- -0.43784 -0.43685 -0.43160 -0.43102 -0.42742 Beta occ. eigenvalues -- -0.42312 -0.41801 -0.40532 -0.39290 -0.38564 Beta occ. eigenvalues -- -0.38201 -0.38008 -0.37967 -0.37712 -0.37511 Beta occ. eigenvalues -- -0.37427 -0.37030 -0.37020 -0.36726 -0.36603 Beta occ. eigenvalues -- -0.36532 -0.36327 -0.36096 -0.36034 -0.35554 Beta occ. eigenvalues -- -0.35506 -0.35383 -0.35271 -0.35215 -0.34987 Beta occ. eigenvalues -- -0.34889 -0.34804 -0.34718 -0.34684 -0.34507 Beta occ. eigenvalues -- -0.34261 -0.34159 -0.33573 -0.32900 -0.32272 Beta occ. eigenvalues -- -0.31820 -0.31663 -0.31514 -0.31392 -0.30400 Beta occ. eigenvalues -- -0.30062 -0.29530 -0.29426 -0.29351 -0.29045 Beta occ. eigenvalues -- -0.28941 -0.28854 -0.28323 -0.27735 -0.27299 Beta occ. eigenvalues -- -0.26280 -0.22602 -0.21845 -0.21219 -0.21032 Beta occ. eigenvalues -- -0.20791 -0.20689 -0.20410 -0.20175 -0.18860 Beta occ. eigenvalues -- -0.16336 Beta virt. eigenvalues -- -0.13695 -0.07770 -0.04931 -0.04087 -0.03687 Beta virt. eigenvalues -- -0.03389 -0.02849 -0.02664 -0.02361 -0.02100 Beta virt. eigenvalues -- -0.00078 0.00585 0.01060 0.02001 0.02080 Beta virt. eigenvalues -- 0.02524 0.02721 0.03879 0.04148 0.04266 Beta virt. eigenvalues -- 0.04367 0.04659 0.04799 0.04965 0.05336 Beta virt. eigenvalues -- 0.05560 0.05686 0.05991 0.06207 0.06452 Beta virt. eigenvalues -- 0.06967 0.07092 0.07137 0.07281 0.07582 Beta virt. eigenvalues -- 0.07824 0.08098 0.08219 0.08316 0.08472 Beta virt. eigenvalues -- 0.08727 0.08897 0.09167 0.09182 0.09419 Beta virt. eigenvalues -- 0.09716 0.09920 0.10110 0.10160 0.10481 Beta virt. eigenvalues -- 0.10589 0.10764 0.11005 0.11197 0.11286 Beta virt. eigenvalues -- 0.11670 0.11832 0.11907 0.12078 0.12388 Beta virt. eigenvalues -- 0.12469 0.12543 0.12858 0.12931 0.13109 Beta virt. eigenvalues -- 0.13301 0.13386 0.13590 0.13817 0.13951 Beta virt. eigenvalues -- 0.14432 0.14471 0.14711 0.15010 0.15112 Beta virt. eigenvalues -- 0.15492 0.15576 0.15709 0.15890 0.16093 Beta virt. eigenvalues -- 0.16318 0.16519 0.16668 0.16802 0.16900 Beta virt. eigenvalues -- 0.17184 0.17417 0.17646 0.17795 0.18102 Beta virt. eigenvalues -- 0.18390 0.18524 0.18778 0.18916 0.19261 Beta virt. eigenvalues -- 0.19394 0.19613 0.19620 0.19854 0.20082 Beta virt. eigenvalues -- 0.20152 0.20233 0.20418 0.20649 0.20940 Beta virt. eigenvalues -- 0.21131 0.21238 0.21517 0.21612 0.21697 Beta virt. eigenvalues -- 0.21826 0.22036 0.22421 0.22558 0.22680 Beta virt. eigenvalues -- 0.22875 0.23143 0.23391 0.23504 0.23636 Beta virt. eigenvalues -- 0.24304 0.24356 0.24622 0.24718 0.24861 Beta virt. eigenvalues -- 0.24911 0.25225 0.25316 0.25370 0.25761 Beta virt. eigenvalues -- 0.25853 0.26010 0.26258 0.26453 0.26550 Beta virt. eigenvalues -- 0.26892 0.26986 0.27037 0.27250 0.27482 Beta virt. eigenvalues -- 0.27551 0.27767 0.27857 0.27995 0.28300 Beta virt. eigenvalues -- 0.28348 0.28693 0.28811 0.28885 0.29165 Beta virt. eigenvalues -- 0.29299 0.29390 0.29511 0.29740 0.29804 Beta virt. eigenvalues -- 0.30124 0.30151 0.30438 0.30484 0.30635 Beta virt. eigenvalues -- 0.30742 0.30866 0.31030 0.31208 0.31223 Beta virt. eigenvalues -- 0.31597 0.31685 0.31823 0.32001 0.32331 Beta virt. eigenvalues -- 0.32545 0.32694 0.32790 0.33021 0.33195 Beta virt. eigenvalues -- 0.33285 0.33516 0.33807 0.33971 0.34137 Beta virt. eigenvalues -- 0.34282 0.34423 0.34596 0.34778 0.35067 Beta virt. eigenvalues -- 0.35107 0.35309 0.35401 0.35806 0.36103 Beta virt. eigenvalues -- 0.36269 0.36562 0.36687 0.36788 0.36888 Beta virt. eigenvalues -- 0.37275 0.37346 0.37777 0.37962 0.38017 Beta virt. eigenvalues -- 0.38180 0.38244 0.38547 0.38718 0.39038 Beta virt. eigenvalues -- 0.39180 0.39235 0.39412 0.39484 0.39782 Beta virt. eigenvalues -- 0.39958 0.40148 0.40424 0.40525 0.40613 Beta virt. eigenvalues -- 0.40663 0.41056 0.41131 0.41287 0.41387 Beta virt. eigenvalues -- 0.41507 0.41614 0.41842 0.42030 0.42231 Beta virt. eigenvalues -- 0.42495 0.42590 0.42789 0.42833 0.43122 Beta virt. eigenvalues -- 0.43155 0.43364 0.43477 0.43857 0.44096 Beta virt. eigenvalues -- 0.44228 0.44377 0.44431 0.44566 0.44815 Beta virt. eigenvalues -- 0.45001 0.45081 0.45372 0.45531 0.45637 Beta virt. eigenvalues -- 0.45758 0.45881 0.45995 0.46257 0.46541 Beta virt. eigenvalues -- 0.46680 0.46823 0.46889 0.47241 0.47413 Beta virt. eigenvalues -- 0.47612 0.47768 0.47909 0.48035 0.48190 Beta virt. eigenvalues -- 0.48258 0.48346 0.48532 0.48770 0.48904 Beta virt. eigenvalues -- 0.49064 0.49168 0.49511 0.49613 0.49730 Beta virt. eigenvalues -- 0.49864 0.50148 0.50219 0.50366 0.50430 Beta virt. eigenvalues -- 0.50524 0.50888 0.50915 0.51047 0.51356 Beta virt. eigenvalues -- 0.51477 0.51631 0.51729 0.51885 0.51960 Beta virt. eigenvalues -- 0.52090 0.52384 0.52541 0.52704 0.52759 Beta virt. eigenvalues -- 0.52791 0.52893 0.53151 0.53220 0.53377 Beta virt. eigenvalues -- 0.53536 0.53704 0.53821 0.53951 0.54065 Beta virt. eigenvalues -- 0.54150 0.54400 0.54577 0.54641 0.54800 Beta virt. eigenvalues -- 0.55086 0.55165 0.55221 0.55339 0.55576 Beta virt. eigenvalues -- 0.55693 0.55813 0.56091 0.56195 0.56376 Beta virt. eigenvalues -- 0.56522 0.56747 0.56862 0.56935 0.57045 Beta virt. eigenvalues -- 0.57226 0.57374 0.57602 0.57686 0.57890 Beta virt. eigenvalues -- 0.58063 0.58142 0.58255 0.58382 0.58531 Beta virt. eigenvalues -- 0.58780 0.59005 0.59155 0.59346 0.59463 Beta virt. eigenvalues -- 0.59640 0.59730 0.59890 0.60065 0.60263 Beta virt. eigenvalues -- 0.60374 0.60591 0.60665 0.60892 0.61007 Beta virt. eigenvalues -- 0.61123 0.61151 0.61409 0.61617 0.61662 Beta virt. eigenvalues -- 0.61908 0.62053 0.62227 0.62399 0.62473 Beta virt. eigenvalues -- 0.62734 0.62854 0.63019 0.63122 0.63314 Beta virt. eigenvalues -- 0.63484 0.63718 0.63985 0.64070 0.64236 Beta virt. eigenvalues -- 0.64305 0.64391 0.64745 0.64979 0.65231 Beta virt. eigenvalues -- 0.65329 0.65395 0.65552 0.65780 0.65870 Beta virt. eigenvalues -- 0.66091 0.66406 0.66570 0.66750 0.66970 Beta virt. eigenvalues -- 0.67021 0.67308 0.67488 0.67605 0.67729 Beta virt. eigenvalues -- 0.68007 0.68219 0.68308 0.68604 0.68790 Beta virt. eigenvalues -- 0.68942 0.69032 0.69236 0.69372 0.69489 Beta virt. eigenvalues -- 0.69845 0.69945 0.70032 0.70246 0.70405 Beta virt. eigenvalues -- 0.70623 0.70774 0.70848 0.70912 0.71291 Beta virt. eigenvalues -- 0.71448 0.71461 0.71811 0.71925 0.72172 Beta virt. eigenvalues -- 0.72375 0.72777 0.72896 0.72986 0.73083 Beta virt. eigenvalues -- 0.73209 0.73444 0.73542 0.73930 0.74042 Beta virt. eigenvalues -- 0.74105 0.74422 0.74488 0.74766 0.74914 Beta virt. eigenvalues -- 0.75247 0.75432 0.75468 0.75826 0.75998 Beta virt. eigenvalues -- 0.76172 0.76209 0.76537 0.76545 0.76745 Beta virt. eigenvalues -- 0.76834 0.77122 0.77397 0.77563 0.77878 Beta virt. eigenvalues -- 0.78043 0.78169 0.78279 0.78561 0.78701 Beta virt. eigenvalues -- 0.78854 0.78897 0.79284 0.79370 0.79630 Beta virt. eigenvalues -- 0.79913 0.80041 0.80434 0.80574 0.80728 Beta virt. eigenvalues -- 0.80903 0.81010 0.81336 0.81451 0.81671 Beta virt. eigenvalues -- 0.81886 0.82162 0.82385 0.82556 0.82663 Beta virt. eigenvalues -- 0.82799 0.83109 0.83272 0.83504 0.83573 Beta virt. eigenvalues -- 0.83764 0.83918 0.84093 0.84482 0.84593 Beta virt. eigenvalues -- 0.84761 0.85142 0.85224 0.85855 0.85902 Beta virt. eigenvalues -- 0.86096 0.86151 0.86417 0.86509 0.86757 Beta virt. eigenvalues -- 0.86887 0.87071 0.87264 0.87371 0.87805 Beta virt. eigenvalues -- 0.87999 0.88156 0.88424 0.88461 0.88658 Beta virt. eigenvalues -- 0.88816 0.89025 0.89121 0.89539 0.89743 Beta virt. eigenvalues -- 0.89820 0.90129 0.90293 0.90439 0.90971 Beta virt. eigenvalues -- 0.91005 0.91239 0.91292 0.91643 0.91737 Beta virt. eigenvalues -- 0.92063 0.92203 0.92250 0.92578 0.92630 Beta virt. eigenvalues -- 0.93107 0.93291 0.93395 0.93590 0.93652 Beta virt. eigenvalues -- 0.93906 0.94033 0.94430 0.94499 0.94591 Beta virt. eigenvalues -- 0.94844 0.95130 0.95229 0.95465 0.95618 Beta virt. eigenvalues -- 0.95847 0.95982 0.96155 0.96448 0.96591 Beta virt. eigenvalues -- 0.96954 0.97081 0.97103 0.97455 0.97745 Beta virt. eigenvalues -- 0.97779 0.98110 0.98286 0.98545 0.98694 Beta virt. eigenvalues -- 0.98938 0.99016 0.99047 0.99422 0.99550 Beta virt. eigenvalues -- 0.99808 0.99986 1.00096 1.00385 1.00740 Beta virt. eigenvalues -- 1.00772 1.00893 1.00994 1.01273 1.01491 Beta virt. eigenvalues -- 1.01809 1.01866 1.02082 1.02138 1.02462 Beta virt. eigenvalues -- 1.02813 1.02902 1.03115 1.03268 1.03511 Beta virt. eigenvalues -- 1.03645 1.03910 1.04005 1.04358 1.04682 Beta virt. eigenvalues -- 1.04747 1.04983 1.05291 1.05377 1.05604 Beta virt. eigenvalues -- 1.05841 1.06002 1.06282 1.06364 1.06541 Beta virt. eigenvalues -- 1.06750 1.07198 1.07397 1.07528 1.07802 Beta virt. eigenvalues -- 1.07901 1.08327 1.08586 1.08785 1.09020 Beta virt. eigenvalues -- 1.09216 1.09470 1.09714 1.09726 1.09862 Beta virt. eigenvalues -- 1.10041 1.10224 1.10375 1.10673 1.10873 Beta virt. eigenvalues -- 1.11301 1.11543 1.11601 1.11842 1.12075 Beta virt. eigenvalues -- 1.12401 1.12525 1.12722 1.12830 1.13088 Beta virt. eigenvalues -- 1.13220 1.13482 1.13671 1.13992 1.14080 Beta virt. eigenvalues -- 1.14411 1.14552 1.14647 1.14939 1.15017 Beta virt. eigenvalues -- 1.15266 1.15646 1.15835 1.16151 1.16260 Beta virt. eigenvalues -- 1.16330 1.16513 1.16836 1.16899 1.17136 Beta virt. eigenvalues -- 1.17226 1.17476 1.17593 1.17709 1.18107 Beta virt. eigenvalues -- 1.18350 1.18425 1.18699 1.18825 1.18948 Beta virt. eigenvalues -- 1.19114 1.19177 1.19419 1.19489 1.19633 Beta virt. eigenvalues -- 1.19853 1.19972 1.20182 1.20340 1.20540 Beta virt. eigenvalues -- 1.20761 1.21128 1.21227 1.21295 1.21696 Beta virt. eigenvalues -- 1.21854 1.21940 1.22318 1.22469 1.22505 Beta virt. eigenvalues -- 1.22690 1.22851 1.23035 1.23176 1.23637 Beta virt. eigenvalues -- 1.23891 1.23984 1.24240 1.24442 1.24534 Beta virt. eigenvalues -- 1.24635 1.24921 1.25088 1.25263 1.25393 Beta virt. eigenvalues -- 1.25497 1.25763 1.25886 1.26047 1.26327 Beta virt. eigenvalues -- 1.26419 1.26581 1.26803 1.26956 1.27199 Beta virt. eigenvalues -- 1.27573 1.27615 1.27797 1.28012 1.28123 Beta virt. eigenvalues -- 1.28434 1.28523 1.28731 1.28905 1.28972 Beta virt. eigenvalues -- 1.29131 1.29341 1.29480 1.29807 1.29987 Beta virt. eigenvalues -- 1.30204 1.30264 1.30504 1.30742 1.30759 Beta virt. eigenvalues -- 1.30911 1.30996 1.31334 1.31502 1.31752 Beta virt. eigenvalues -- 1.32164 1.32292 1.32451 1.32521 1.32628 Beta virt. eigenvalues -- 1.33011 1.33044 1.33294 1.33505 1.33660 Beta virt. eigenvalues -- 1.33971 1.34189 1.34407 1.34448 1.34642 Beta virt. eigenvalues -- 1.34832 1.35011 1.35279 1.35530 1.35584 Beta virt. eigenvalues -- 1.35868 1.35945 1.36229 1.36290 1.36635 Beta virt. eigenvalues -- 1.36827 1.36913 1.37237 1.37416 1.37531 Beta virt. eigenvalues -- 1.37625 1.37953 1.38037 1.38265 1.38419 Beta virt. eigenvalues -- 1.38709 1.38871 1.39198 1.39315 1.39479 Beta virt. eigenvalues -- 1.39604 1.39683 1.39767 1.40034 1.40207 Beta virt. eigenvalues -- 1.40274 1.40545 1.40660 1.40812 1.41101 Beta virt. eigenvalues -- 1.41138 1.41310 1.41440 1.41788 1.41974 Beta virt. eigenvalues -- 1.42157 1.42317 1.42704 1.42709 1.42799 Beta virt. eigenvalues -- 1.42934 1.43066 1.43342 1.43507 1.43694 Beta virt. eigenvalues -- 1.43956 1.44011 1.44155 1.44256 1.44419 Beta virt. eigenvalues -- 1.44543 1.44818 1.45032 1.45112 1.45474 Beta virt. eigenvalues -- 1.45700 1.45738 1.45851 1.46056 1.46309 Beta virt. eigenvalues -- 1.46421 1.46590 1.46734 1.46963 1.47032 Beta virt. eigenvalues -- 1.47290 1.47423 1.47677 1.47853 1.48002 Beta virt. eigenvalues -- 1.48279 1.48530 1.48632 1.48953 1.49010 Beta virt. eigenvalues -- 1.49124 1.49507 1.49605 1.49993 1.50143 Beta virt. eigenvalues -- 1.50718 1.50795 1.51028 1.51151 1.51288 Beta virt. eigenvalues -- 1.51476 1.51589 1.51876 1.52168 1.52228 Beta virt. eigenvalues -- 1.52511 1.52835 1.53075 1.53320 1.53426 Beta virt. eigenvalues -- 1.53841 1.53981 1.54014 1.54356 1.54459 Beta virt. eigenvalues -- 1.54863 1.54992 1.55172 1.55436 1.55581 Beta virt. eigenvalues -- 1.55632 1.55963 1.56106 1.56302 1.56552 Beta virt. eigenvalues -- 1.56934 1.57076 1.57374 1.57495 1.57833 Beta virt. eigenvalues -- 1.58018 1.58028 1.58267 1.58630 1.58824 Beta virt. eigenvalues -- 1.59056 1.59188 1.59354 1.59802 1.59872 Beta virt. eigenvalues -- 1.60059 1.60354 1.60570 1.60786 1.60974 Beta virt. eigenvalues -- 1.61255 1.61794 1.61942 1.62125 1.62275 Beta virt. eigenvalues -- 1.62606 1.62766 1.62791 1.62886 1.63130 Beta virt. eigenvalues -- 1.63359 1.63512 1.63805 1.63974 1.64253 Beta virt. eigenvalues -- 1.64717 1.64783 1.64907 1.64990 1.65401 Beta virt. eigenvalues -- 1.65632 1.65917 1.65991 1.66348 1.66529 Beta virt. eigenvalues -- 1.66833 1.67046 1.67165 1.67343 1.67457 Beta virt. eigenvalues -- 1.67839 1.68027 1.68278 1.68560 1.68684 Beta virt. eigenvalues -- 1.68980 1.69103 1.69315 1.69583 1.69769 Beta virt. eigenvalues -- 1.70075 1.70251 1.70541 1.70930 1.71032 Beta virt. eigenvalues -- 1.71370 1.71511 1.71632 1.71988 1.72290 Beta virt. eigenvalues -- 1.72417 1.72614 1.72854 1.72886 1.73163 Beta virt. eigenvalues -- 1.73416 1.73589 1.73925 1.74157 1.74294 Beta virt. eigenvalues -- 1.74453 1.74489 1.74637 1.74741 1.75122 Beta virt. eigenvalues -- 1.75281 1.75435 1.75582 1.75679 1.75778 Beta virt. eigenvalues -- 1.75900 1.76166 1.76803 1.77072 1.77165 Beta virt. eigenvalues -- 1.77541 1.77725 1.77797 1.77878 1.78181 Beta virt. eigenvalues -- 1.78293 1.78607 1.78996 1.79129 1.79330 Beta virt. eigenvalues -- 1.79483 1.79615 1.80160 1.80383 1.80779 Beta virt. eigenvalues -- 1.80794 1.80896 1.81170 1.81299 1.81416 Beta virt. eigenvalues -- 1.81805 1.81975 1.82087 1.82408 1.82582 Beta virt. eigenvalues -- 1.82787 1.83068 1.83215 1.83466 1.83685 Beta virt. eigenvalues -- 1.83912 1.83996 1.84233 1.84568 1.84792 Beta virt. eigenvalues -- 1.84876 1.85066 1.85267 1.85312 1.85713 Beta virt. eigenvalues -- 1.86037 1.86277 1.86411 1.86569 1.86788 Beta virt. eigenvalues -- 1.86946 1.87294 1.87405 1.87490 1.87751 Beta virt. eigenvalues -- 1.87906 1.88225 1.88289 1.88580 1.88639 Beta virt. eigenvalues -- 1.88815 1.89071 1.89321 1.89391 1.89547 Beta virt. eigenvalues -- 1.89881 1.90251 1.90320 1.90569 1.90725 Beta virt. eigenvalues -- 1.90884 1.91215 1.91353 1.91703 1.91969 Beta virt. eigenvalues -- 1.92036 1.92158 1.92497 1.92724 1.92954 Beta virt. eigenvalues -- 1.93269 1.93382 1.93884 1.93936 1.94341 Beta virt. eigenvalues -- 1.94624 1.94688 1.94813 1.95059 1.95293 Beta virt. eigenvalues -- 1.95650 1.95704 1.95861 1.96029 1.96344 Beta virt. eigenvalues -- 1.96534 1.96851 1.97142 1.97272 1.97473 Beta virt. eigenvalues -- 1.97699 1.98087 1.98456 1.98931 1.99109 Beta virt. eigenvalues -- 1.99260 1.99347 1.99599 2.00243 2.00249 Beta virt. eigenvalues -- 2.00567 2.01293 2.01519 2.01890 2.02009 Beta virt. eigenvalues -- 2.02213 2.03020 2.03255 2.03607 2.03947 Beta virt. eigenvalues -- 2.04287 2.04552 2.05168 2.05571 2.05749 Beta virt. eigenvalues -- 2.06241 2.06605 2.07008 2.07290 2.07675 Beta virt. eigenvalues -- 2.07899 2.08696 2.08927 2.09385 2.09619 Beta virt. eigenvalues -- 2.09768 2.09924 2.10131 2.10659 2.10803 Beta virt. eigenvalues -- 2.11058 2.11084 2.11307 2.11585 2.11676 Beta virt. eigenvalues -- 2.12006 2.12104 2.12403 2.12790 2.12987 Beta virt. eigenvalues -- 2.13405 2.13508 2.13599 2.13676 2.14043 Beta virt. eigenvalues -- 2.14292 2.14341 2.14640 2.14724 2.15207 Beta virt. eigenvalues -- 2.15399 2.15586 2.15727 2.15782 2.15955 Beta virt. eigenvalues -- 2.16111 2.16231 2.16657 2.16676 2.16880 Beta virt. eigenvalues -- 2.17101 2.17451 2.17694 2.17904 2.18205 Beta virt. eigenvalues -- 2.18372 2.18637 2.19025 2.19294 2.19331 Beta virt. eigenvalues -- 2.19597 2.19778 2.20123 2.20232 2.20720 Beta virt. eigenvalues -- 2.20932 2.21234 2.21326 2.21604 2.21735 Beta virt. eigenvalues -- 2.22384 2.22508 2.22718 2.22952 2.23369 Beta virt. eigenvalues -- 2.23677 2.23707 2.23976 2.24299 2.24834 Beta virt. eigenvalues -- 2.24853 2.25112 2.25403 2.25580 2.25725 Beta virt. eigenvalues -- 2.26154 2.26516 2.26635 2.27033 2.27148 Beta virt. eigenvalues -- 2.27269 2.27721 2.28105 2.28271 2.28646 Beta virt. eigenvalues -- 2.28722 2.28830 2.28978 2.29533 2.29588 Beta virt. eigenvalues -- 2.29689 2.29890 2.30281 2.30514 2.30674 Beta virt. eigenvalues -- 2.31295 2.31599 2.32059 2.32347 2.32583 Beta virt. eigenvalues -- 2.33000 2.33562 2.33921 2.34455 2.34812 Beta virt. eigenvalues -- 2.35031 2.35428 2.35532 2.35895 2.36399 Beta virt. eigenvalues -- 2.36613 2.36968 2.37301 2.37657 2.37742 Beta virt. eigenvalues -- 2.38168 2.38274 2.38594 2.38794 2.38952 Beta virt. eigenvalues -- 2.39215 2.39290 2.39721 2.40020 2.40371 Beta virt. eigenvalues -- 2.40753 2.40860 2.41352 2.41456 2.41760 Beta virt. eigenvalues -- 2.42033 2.42259 2.42872 2.43085 2.43343 Beta virt. eigenvalues -- 2.43432 2.44061 2.44230 2.44511 2.44804 Beta virt. eigenvalues -- 2.45441 2.45491 2.45730 2.45998 2.46135 Beta virt. eigenvalues -- 2.46542 2.46686 2.46936 2.47091 2.47323 Beta virt. eigenvalues -- 2.47426 2.47671 2.48091 2.48329 2.48722 Beta virt. eigenvalues -- 2.48920 2.48969 2.49459 2.49667 2.49870 Beta virt. eigenvalues -- 2.50239 2.50719 2.51156 2.51562 2.51839 Beta virt. eigenvalues -- 2.52176 2.52775 2.52937 2.53113 2.53541 Beta virt. eigenvalues -- 2.53922 2.54039 2.54322 2.54732 2.55023 Beta virt. eigenvalues -- 2.55230 2.55673 2.55745 2.55848 2.56000 Beta virt. eigenvalues -- 2.56488 2.56870 2.57006 2.57399 2.57532 Beta virt. eigenvalues -- 2.57754 2.57866 2.58079 2.58217 2.58498 Beta virt. eigenvalues -- 2.58577 2.58847 2.59324 2.59671 2.60014 Beta virt. eigenvalues -- 2.60253 2.60561 2.60971 2.61039 2.61299 Beta virt. eigenvalues -- 2.61662 2.61971 2.62335 2.62535 2.63231 Beta virt. eigenvalues -- 2.63611 2.63895 2.64058 2.64636 2.64958 Beta virt. eigenvalues -- 2.65350 2.65469 2.66494 2.66833 2.67092 Beta virt. eigenvalues -- 2.67432 2.67793 2.68101 2.68508 2.68574 Beta virt. eigenvalues -- 2.68775 2.69534 2.69841 2.69897 2.70227 Beta virt. eigenvalues -- 2.70594 2.71044 2.71703 2.71931 2.72000 Beta virt. eigenvalues -- 2.72499 2.73046 2.73289 2.73654 2.73865 Beta virt. eigenvalues -- 2.74280 2.75024 2.75179 2.75621 2.75713 Beta virt. eigenvalues -- 2.76340 2.76534 2.77370 2.78420 2.78963 Beta virt. eigenvalues -- 2.79119 2.79857 2.80244 2.80742 2.80955 Beta virt. eigenvalues -- 2.81242 2.81961 2.82386 2.82744 2.83403 Beta virt. eigenvalues -- 2.83730 2.83898 2.84415 2.84750 2.85157 Beta virt. eigenvalues -- 2.85439 2.85778 2.86247 2.86310 2.86803 Beta virt. eigenvalues -- 2.87106 2.87811 2.88224 2.88273 2.88529 Beta virt. eigenvalues -- 2.89124 2.89385 2.89544 2.89988 2.90623 Beta virt. eigenvalues -- 2.91056 2.91745 2.92609 2.93036 2.93457 Beta virt. eigenvalues -- 2.93846 2.94176 2.94649 2.94821 2.95176 Beta virt. eigenvalues -- 2.95288 2.95566 2.95943 2.96801 2.97131 Beta virt. eigenvalues -- 2.97294 2.97646 2.98152 2.98466 2.98579 Beta virt. eigenvalues -- 2.99077 2.99497 2.99599 2.99851 2.99949 Beta virt. eigenvalues -- 3.00099 3.00524 3.00877 3.01233 3.01579 Beta virt. eigenvalues -- 3.01726 3.02335 3.02569 3.03249 3.03371 Beta virt. eigenvalues -- 3.03465 3.03782 3.03990 3.04427 3.04710 Beta virt. eigenvalues -- 3.05325 3.05578 3.05688 3.05793 3.06212 Beta virt. eigenvalues -- 3.06375 3.06440 3.07087 3.07145 3.07442 Beta virt. eigenvalues -- 3.07709 3.08074 3.08546 3.08833 3.08926 Beta virt. eigenvalues -- 3.09144 3.09476 3.09675 3.09938 3.10175 Beta virt. eigenvalues -- 3.10231 3.10598 3.10979 3.11499 3.11595 Beta virt. eigenvalues -- 3.11812 3.12218 3.12611 3.12827 3.12906 Beta virt. eigenvalues -- 3.13440 3.13657 3.14284 3.14634 3.14893 Beta virt. eigenvalues -- 3.15720 3.16090 3.16661 3.17179 3.17395 Beta virt. eigenvalues -- 3.17581 3.18113 3.18447 3.18800 3.19002 Beta virt. eigenvalues -- 3.19185 3.19643 3.19927 3.20025 3.20623 Beta virt. eigenvalues -- 3.21115 3.21441 3.21919 3.22319 3.22536 Beta virt. eigenvalues -- 3.22725 3.23034 3.23405 3.24242 3.24389 Beta virt. eigenvalues -- 3.24474 3.24717 3.24745 3.25221 3.25362 Beta virt. eigenvalues -- 3.25660 3.26268 3.26291 3.26458 3.26867 Beta virt. eigenvalues -- 3.27024 3.27142 3.27288 3.28113 3.28159 Beta virt. eigenvalues -- 3.28732 3.29080 3.29203 3.29497 3.30026 Beta virt. eigenvalues -- 3.30658 3.30879 3.31178 3.31575 3.31684 Beta virt. eigenvalues -- 3.31761 3.32343 3.32983 3.33162 3.33481 Beta virt. eigenvalues -- 3.33765 3.34456 3.34640 3.34961 3.35489 Beta virt. eigenvalues -- 3.35522 3.35823 3.36216 3.36477 3.36535 Beta virt. eigenvalues -- 3.36769 3.36810 3.37062 3.37350 3.37711 Beta virt. eigenvalues -- 3.37794 3.37936 3.38160 3.38412 3.38629 Beta virt. eigenvalues -- 3.38792 3.38884 3.39146 3.39365 3.39587 Beta virt. eigenvalues -- 3.39774 3.40208 3.40334 3.40613 3.40987 Beta virt. eigenvalues -- 3.41114 3.41481 3.41639 3.41749 3.42033 Beta virt. eigenvalues -- 3.42255 3.42336 3.42446 3.42643 3.42954 Beta virt. eigenvalues -- 3.43086 3.43509 3.43742 3.43854 3.43914 Beta virt. eigenvalues -- 3.44322 3.44593 3.45002 3.45137 3.45325 Beta virt. eigenvalues -- 3.45806 3.45852 3.45997 3.46299 3.46623 Beta virt. eigenvalues -- 3.46938 3.47055 3.47197 3.47320 3.47517 Beta virt. eigenvalues -- 3.47658 3.47943 3.48061 3.48264 3.48293 Beta virt. eigenvalues -- 3.48882 3.49011 3.49180 3.49321 3.49677 Beta virt. eigenvalues -- 3.49767 3.50726 3.50738 3.51118 3.51516 Beta virt. eigenvalues -- 3.51848 3.51974 3.52286 3.52441 3.52819 Beta virt. eigenvalues -- 3.52940 3.53444 3.53524 3.53905 3.54053 Beta virt. eigenvalues -- 3.54248 3.54615 3.54736 3.55175 3.55336 Beta virt. eigenvalues -- 3.55808 3.56224 3.56594 3.56897 3.57303 Beta virt. eigenvalues -- 3.57418 3.57624 3.57751 3.58277 3.58444 Beta virt. eigenvalues -- 3.58649 3.58901 3.59136 3.59265 3.59451 Beta virt. eigenvalues -- 3.60008 3.60408 3.60561 3.60857 3.61111 Beta virt. eigenvalues -- 3.61474 3.61858 3.62174 3.62564 3.62865 Beta virt. eigenvalues -- 3.63510 3.63746 3.64023 3.64343 3.64489 Beta virt. eigenvalues -- 3.64748 3.65223 3.65605 3.66446 3.66627 Beta virt. eigenvalues -- 3.66897 3.67503 3.67813 3.68141 3.68549 Beta virt. eigenvalues -- 3.69039 3.69517 3.69659 3.69888 3.70751 Beta virt. eigenvalues -- 3.71272 3.71673 3.71987 3.72077 3.73337 Beta virt. eigenvalues -- 3.73378 3.74044 3.74139 3.74702 3.75046 Beta virt. eigenvalues -- 3.75350 3.75806 3.76175 3.76704 3.76836 Beta virt. eigenvalues -- 3.77481 3.77720 3.78398 3.78597 3.78925 Beta virt. eigenvalues -- 3.79279 3.79614 3.80686 3.80884 3.81823 Beta virt. eigenvalues -- 3.82207 3.83388 3.84371 3.84488 3.84949 Beta virt. eigenvalues -- 3.86089 3.86840 3.87264 3.87773 3.87947 Beta virt. eigenvalues -- 3.88182 3.88612 3.88955 3.89551 3.90405 Beta virt. eigenvalues -- 3.91060 3.92170 3.93243 3.94319 3.97161 Beta virt. eigenvalues -- 3.97790 3.98198 3.99422 4.01236 4.02420 Beta virt. eigenvalues -- 4.02689 4.02978 4.03130 4.03714 4.04155 Beta virt. eigenvalues -- 4.05084 4.06556 4.07115 4.07755 4.08134 Beta virt. eigenvalues -- 4.09989 4.10788 4.11134 4.11282 4.11488 Beta virt. eigenvalues -- 4.11990 4.12533 4.12701 4.13246 4.13513 Beta virt. eigenvalues -- 4.13844 4.14445 4.14759 4.15104 4.15736 Beta virt. eigenvalues -- 4.15859 4.16467 4.17133 4.18031 4.18355 Beta virt. eigenvalues -- 4.18462 4.19101 4.19526 4.20192 4.20650 Beta virt. eigenvalues -- 4.21214 4.21543 4.22372 4.22523 4.23185 Beta virt. eigenvalues -- 4.23683 4.24083 4.24405 4.24668 4.25011 Beta virt. eigenvalues -- 4.25444 4.27263 4.27555 4.27924 4.28987 Beta virt. eigenvalues -- 4.29305 4.29491 4.30162 4.30577 4.30924 Beta virt. eigenvalues -- 4.31158 4.31698 4.32395 4.33312 4.33416 Beta virt. eigenvalues -- 4.33594 4.33840 4.34640 4.35330 4.36606 Beta virt. eigenvalues -- 4.36847 4.39497 4.39746 4.40574 4.42946 Beta virt. eigenvalues -- 4.43220 4.43708 4.44260 4.45000 4.45205 Beta virt. eigenvalues -- 4.45689 4.45781 4.48989 4.50430 4.50966 Beta virt. eigenvalues -- 4.52045 4.52513 4.52863 4.53101 4.53402 Beta virt. eigenvalues -- 4.55991 4.57400 4.59320 4.59870 4.61981 Beta virt. eigenvalues -- 4.62199 4.62548 4.62787 4.63571 4.64056 Beta virt. eigenvalues -- 4.64457 4.64947 4.65573 4.67832 4.68531 Beta virt. eigenvalues -- 4.69938 4.70824 4.71546 4.72531 4.74799 Beta virt. eigenvalues -- 4.76151 4.77425 4.77676 4.77880 4.78337 Beta virt. eigenvalues -- 4.78680 4.78767 4.79369 4.79581 4.80373 Beta virt. eigenvalues -- 4.80490 4.81170 4.81409 4.81976 4.83863 Beta virt. eigenvalues -- 4.84121 4.85016 4.85326 4.86015 4.86534 Beta virt. eigenvalues -- 4.87466 4.87633 4.89085 4.89638 4.90703 Beta virt. eigenvalues -- 4.90974 4.92122 4.92193 4.92782 4.93751 Beta virt. eigenvalues -- 4.94480 4.96007 4.96604 4.96753 4.97968 Beta virt. eigenvalues -- 4.99053 4.99644 5.00549 5.01226 5.01482 Beta virt. eigenvalues -- 5.01594 5.02243 5.02550 5.02882 5.03338 Beta virt. eigenvalues -- 5.04566 5.05086 5.06148 5.06239 5.06695 Beta virt. eigenvalues -- 5.07561 5.08005 5.08294 5.08406 5.09974 Beta virt. eigenvalues -- 5.10420 5.11615 5.11943 5.12607 5.12943 Beta virt. eigenvalues -- 5.13155 5.13904 5.14205 5.14629 5.15711 Beta virt. eigenvalues -- 5.16199 5.17302 5.17374 5.17542 5.18350 Beta virt. eigenvalues -- 5.18489 5.18753 5.18855 5.19245 5.19787 Beta virt. eigenvalues -- 5.20172 5.20425 5.21137 5.22247 5.22867 Beta virt. eigenvalues -- 5.23300 5.24181 5.24226 5.25302 5.25725 Beta virt. eigenvalues -- 5.26539 5.27235 5.27908 5.28282 5.31392 Beta virt. eigenvalues -- 5.31773 5.32306 5.33205 5.35070 5.35259 Beta virt. eigenvalues -- 5.35580 5.36315 5.37017 5.37342 5.37988 Beta virt. eigenvalues -- 5.38663 5.39044 5.39495 5.40108 5.40180 Beta virt. eigenvalues -- 5.40635 5.40730 5.41455 5.41888 5.42494 Beta virt. eigenvalues -- 5.42585 5.42893 5.43051 5.43384 5.43897 Beta virt. eigenvalues -- 5.44280 5.44359 5.45329 5.45512 5.46178 Beta virt. eigenvalues -- 5.46973 5.49070 5.49234 5.51917 5.52096 Beta virt. eigenvalues -- 5.52839 5.53653 5.54279 5.55412 5.59811 Beta virt. eigenvalues -- 5.60309 5.60802 5.61544 5.63434 5.63813 Beta virt. eigenvalues -- 5.64051 5.64300 5.69808 5.70781 5.71181 Beta virt. eigenvalues -- 5.71418 5.71678 5.72116 5.72318 5.72533 Beta virt. eigenvalues -- 5.72954 5.73042 5.73324 5.73422 5.73687 Beta virt. eigenvalues -- 5.73860 5.73965 5.74377 5.74508 5.74698 Beta virt. eigenvalues -- 5.74888 5.74922 5.75198 5.75427 5.76155 Beta virt. eigenvalues -- 5.76462 5.76709 5.77802 5.77933 5.78533 Beta virt. eigenvalues -- 5.78839 5.79825 5.80441 5.81105 5.81873 Beta virt. eigenvalues -- 5.86282 5.86867 5.87881 5.88528 5.89012 Beta virt. eigenvalues -- 5.89489 5.89907 5.90158 6.09892 6.10309 Beta virt. eigenvalues -- 6.11120 6.11854 6.12544 6.14098 6.14664 Beta virt. eigenvalues -- 6.14870 6.16131 6.17352 6.18745 6.19453 Beta virt. eigenvalues -- 6.19526 6.20293 6.21932 6.23234 6.25615 Beta virt. eigenvalues -- 6.27654 6.28680 6.29584 6.38446 6.38769 Beta virt. eigenvalues -- 6.41665 6.41781 7.04437 7.10450 7.10933 Beta virt. eigenvalues -- 7.13761 7.17663 7.18700 7.19951 7.22390 Beta virt. eigenvalues -- 7.23509 7.24201 7.24701 7.25414 7.27103 Beta virt. eigenvalues -- 7.28479 7.31398 7.32660 7.35290 7.35809 Beta virt. eigenvalues -- 7.37310 7.38771 7.38837 7.40847 7.50364 Beta virt. eigenvalues -- 7.51026 7.52500 7.54056 7.67404 7.67896 Beta virt. eigenvalues -- 7.69791 7.70485 7.70828 7.71505 7.73393 Beta virt. eigenvalues -- 7.74715 7.75330 7.76253 7.76609 7.78119 Beta virt. eigenvalues -- 7.78465 7.78937 7.79899 7.80407 7.81164 Beta virt. eigenvalues -- 7.81634 7.81942 7.82423 7.82554 7.83053 Beta virt. eigenvalues -- 7.83619 7.84256 7.84945 7.85102 7.85846 Beta virt. eigenvalues -- 7.86605 7.86770 7.88038 7.88642 7.89461 Beta virt. eigenvalues -- 7.89870 7.92562 7.93174 7.93816 7.94649 Beta virt. eigenvalues -- 7.96885 7.99699 8.00703 8.07120 8.07947 Beta virt. eigenvalues -- 8.08624 8.09478 8.10676 8.11814 8.13030 Beta virt. eigenvalues -- 8.13525 8.14099 8.16519 8.16936 8.17415 Beta virt. eigenvalues -- 8.19700 8.21726 8.22177 8.22208 8.23778 Beta virt. eigenvalues -- 8.24450 8.24998 8.25825 8.26602 8.26715 Beta virt. eigenvalues -- 8.28134 8.29082 8.30242 8.32887 8.35123 Beta virt. eigenvalues -- 8.37368 8.37828 8.39006 8.40553 8.64541 Beta virt. eigenvalues -- 8.64767 8.67490 8.68091 8.73671 8.75191 Beta virt. eigenvalues -- 8.75867 8.76185 8.80574 8.82133 8.83312 Beta virt. eigenvalues -- 8.83676 9.52778 9.53062 9.56459 9.56785 Beta virt. eigenvalues -- 9.64908 9.65971 9.67797 9.70059 9.99307 Beta virt. eigenvalues -- 9.99383 10.00468 10.00835 10.01654 10.01989 Beta virt. eigenvalues -- 10.02558 10.03309 10.05264 10.05518 10.07315 Beta virt. eigenvalues -- 10.07960 10.30816 10.31636 10.32391 10.32779 Beta virt. eigenvalues -- 10.33077 10.33816 10.34468 10.35074 10.36120 Beta virt. eigenvalues -- 10.36776 10.37692 10.40357 10.44960 10.44983 Beta virt. eigenvalues -- 10.47243 10.47905 10.49580 10.50128 10.51991 Beta virt. eigenvalues -- 10.52319 10.60303 10.64301 10.78597 10.83778 Beta virt. eigenvalues -- 10.88257 10.93398 11.31177 11.40614 11.50966 Beta virt. eigenvalues -- 11.55984 13.96413 14.00306 14.13080 14.17287 Beta virt. eigenvalues -- 14.30041 14.32027 14.33953 14.38297 23.43491 Beta virt. eigenvalues -- 23.44797 23.45966 23.48672 23.76217 23.77211 Beta virt. eigenvalues -- 23.77547 23.77975 23.78310 23.78365 23.78802 Beta virt. eigenvalues -- 23.79468 23.84926 23.85385 23.85591 23.85875 Beta virt. eigenvalues -- 23.94471 23.95149 23.95225 23.95926 23.99463 Beta virt. eigenvalues -- 24.00314 24.01339 24.01797 24.02258 24.02502 Beta virt. eigenvalues -- 24.02727 24.03120 24.03535 24.03903 24.04158 Beta virt. eigenvalues -- 24.05605 24.12497 24.13555 24.13808 24.14589 Beta virt. eigenvalues -- 44.21429 44.30890 44.33845 53.50625 53.54271 Beta virt. eigenvalues -- 53.69824 53.75890 53.82266 53.86802 60.30570 Beta virt. eigenvalues -- 69.70952 69.71613 69.74060 69.75706 69.87824 Beta virt. eigenvalues -- 69.87941 69.88398 69.89019 69.90696 69.91051 Beta virt. eigenvalues -- 69.91315 69.91532 69.92125 69.92264 69.94628 Beta virt. eigenvalues -- 69.94802 70.04242 70.05140 70.07070 70.07187 Beta virt. eigenvalues -- 70.07572 70.08259 70.09679 70.10020 70.10157 Beta virt. eigenvalues -- 70.10848 70.11492 70.11595 70.12262 70.12627 Beta virt. eigenvalues -- 70.13635 70.14021 70.15531 70.15844 70.17570 Beta virt. eigenvalues -- 70.18646 71.44055 71.48595 140.93108 163.26266 Beta virt. eigenvalues -- 163.29305 420.57360 485.21723 485.28636 Condensed to atoms (all electrons): Atomic-Atomic Spin Densities. Mulliken charges and spin densities: 1 2 1 P 0.048294 0.000942 2 P -0.005781 0.006929 3 Si -0.017998 -0.087388 4 C -0.004770 0.000134 5 C 0.001077 -0.000112 6 C -0.002974 -0.000041 7 H -0.000231 -0.000007 8 C 0.002251 0.000030 9 C -0.002928 0.000028 10 H -0.000285 -0.000000 11 C 0.005974 0.000216 12 C -0.001812 0.000044 13 H -0.000113 0.000028 14 H -0.000219 0.000007 15 H -0.006612 -0.000027 16 C -0.000405 0.000010 17 H -0.001255 0.000008 18 H -0.000003 0.000002 19 H -0.000001 0.000000 20 C -0.006799 0.000025 21 H 0.003494 -0.000419 22 H -0.000770 0.000005 23 H -0.000708 0.000068 24 C 0.000096 0.000705 25 C -0.000423 -0.000159 26 C -0.000407 0.000019 27 H -0.000100 0.000006 28 C 0.000059 -0.000026 29 C -0.000066 0.000037 30 H -0.000000 0.000000 31 C -0.000244 0.000004 32 C -0.001774 0.002972 33 H 0.010876 -0.013536 34 H -0.001176 0.000105 35 H -0.004316 0.000446 36 C 0.000003 -0.000002 37 H 0.000003 0.000000 38 H -0.000000 -0.000000 39 H 0.000000 0.000000 40 C -0.000010 0.000050 41 H -0.000008 0.000006 42 H 0.000003 -0.000001 43 H -0.000052 0.000062 44 C 0.000066 -0.000079 45 C 0.000059 -0.000328 46 C -0.000070 0.000059 47 H 0.000006 -0.000000 48 C 0.000017 -0.000007 49 C -0.000009 0.000006 50 H -0.000000 -0.000000 51 C -0.000051 0.000104 52 C -0.000965 0.000773 53 H -0.003957 -0.000128 54 H -0.000517 0.000075 55 H -0.001131 0.000070 56 C 0.000000 -0.000000 57 H -0.000000 0.000000 58 H -0.000000 0.000000 59 H -0.000000 0.000000 60 C -0.000010 -0.000001 61 H -0.000006 0.000000 62 H -0.000000 -0.000000 63 H -0.000014 0.000014 64 C -0.003385 -0.000830 65 C 0.003257 0.000680 66 C -0.003087 0.000002 67 H -0.002467 -0.000001 68 C 0.004918 -0.000037 69 C 0.002621 0.000217 70 H -0.001496 -0.000012 71 C -0.004850 0.000022 72 C -0.001615 -0.000236 73 H -0.002210 0.000238 74 H -0.000734 0.000022 75 H -0.000014 -0.000028 76 C 0.004659 -0.000016 77 H 0.000234 -0.000001 78 H -0.004195 0.000003 79 H -0.006090 -0.000000 80 C -0.000298 -0.000542 81 H 0.000107 -0.000041 82 H -0.001971 0.000142 83 H 0.014518 -0.000571 84 P -0.029455 0.081777 85 P 0.147423 0.397279 86 Si 0.104414 1.453035 87 C -0.245767 0.015130 88 C 0.131500 0.001137 89 C -0.182464 -0.001521 90 H 0.023436 0.000344 91 C 0.142861 0.005539 92 C -0.184469 -0.000106 93 H 0.023447 0.000504 94 C 0.132016 0.008133 95 C -0.274597 0.003266 96 H 0.116275 -0.000232 97 H 0.069324 0.000915 98 H 0.115739 -0.001218 99 C -0.246393 -0.000530 100 H 0.098125 0.000184 101 H 0.092578 0.000300 102 H 0.083222 0.000061 103 C -0.285547 0.012159 104 H 0.141473 -0.002471 105 H 0.076695 0.002243 106 H 0.109647 -0.005234 107 C -0.242095 0.006765 108 C 0.131260 0.013363 109 C -0.192412 -0.003123 110 H 0.023971 0.000168 111 C 0.152388 0.019278 112 C -0.148290 -0.005738 113 H 0.025821 0.000461 114 C 0.119160 0.016619 115 C -0.258999 0.002314 116 H 0.133858 -0.002937 117 H 0.067828 -0.000225 118 H 0.110680 0.000421 119 C -0.250562 -0.001491 120 H 0.089709 0.000991 121 H 0.087895 0.000550 122 H 0.086166 0.000271 123 C -0.248413 0.001225 124 H 0.113105 0.000836 125 H 0.073886 0.000128 126 H 0.105594 -0.001487 127 C -0.237825 -0.001008 128 C 0.120972 0.007078 129 C -0.174373 -0.001862 130 H 0.025477 0.001464 131 C 0.158416 0.011995 132 C -0.197613 -0.002598 133 H 0.031069 0.001514 134 C 0.126687 0.013184 135 C -0.313804 0.012482 136 H 0.097448 -0.000121 137 H 0.101950 -0.001042 138 H 0.129664 0.018119 139 C -0.254822 -0.001130 140 H 0.097061 0.000505 141 H 0.094287 0.000594 142 H 0.087335 0.000071 143 C -0.289651 0.007545 144 H 0.113626 -0.001696 145 H 0.067589 0.001534 146 H 0.114346 -0.004017 147 C -0.189092 -0.032980 148 C 0.108720 0.005110 149 C -0.182312 -0.005807 150 H 0.027988 0.000234 151 C 0.150523 0.016540 152 C -0.205407 -0.004612 153 H 0.027052 0.000790 154 C 0.103503 0.024087 155 C -0.285482 0.006520 156 H 0.140112 0.003472 157 H 0.075859 0.000524 158 H 0.115200 -0.002769 159 C -0.254490 -0.001347 160 H 0.092493 0.000403 161 H 0.085730 0.000075 162 H 0.121498 0.000961 163 C -0.280015 -0.001174 164 H 0.113762 0.000995 165 H 0.073645 -0.000192 166 H 0.121628 -0.003264 Sum of Mulliken charges = -0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 P 0.048294 0.000942 2 P -0.005781 0.006929 3 Si -0.017998 -0.087388 4 C -0.004770 0.000134 5 C 0.001077 -0.000112 6 C -0.003205 -0.000048 8 C 0.002251 0.000030 9 C -0.003212 0.000028 11 C 0.005974 0.000216 12 C -0.008756 0.000052 16 C -0.001664 0.000021 20 C -0.004783 -0.000321 24 C 0.000096 0.000705 25 C -0.000423 -0.000159 26 C -0.000506 0.000025 28 C 0.000059 -0.000026 29 C -0.000066 0.000038 31 C -0.000244 0.000004 32 C 0.003610 -0.010013 36 C 0.000006 -0.000002 40 C -0.000067 0.000117 44 C 0.000066 -0.000079 45 C 0.000059 -0.000328 46 C -0.000064 0.000059 48 C 0.000017 -0.000007 49 C -0.000009 0.000006 51 C -0.000051 0.000104 52 C -0.006569 0.000790 56 C 0.000000 -0.000000 60 C -0.000030 0.000013 64 C -0.003385 -0.000830 65 C 0.003257 0.000680 66 C -0.005553 0.000001 68 C 0.004918 -0.000037 69 C 0.001124 0.000205 71 C -0.004850 0.000022 72 C -0.004573 -0.000004 76 C -0.005392 -0.000014 80 C 0.012356 -0.001012 84 P -0.029455 0.081777 85 P 0.147423 0.397279 86 Si 0.104414 1.453035 87 C -0.245767 0.015130 88 C 0.131500 0.001137 89 C -0.159028 -0.001177 91 C 0.142861 0.005539 92 C -0.161022 0.000398 94 C 0.132016 0.008133 95 C 0.026741 0.002731 99 C 0.027532 0.000015 103 C 0.042268 0.006697 107 C -0.242095 0.006765 108 C 0.131260 0.013363 109 C -0.168441 -0.002954 111 C 0.152388 0.019278 112 C -0.122469 -0.005277 114 C 0.119160 0.016619 115 C 0.053367 -0.000426 119 C 0.013208 0.000321 123 C 0.044171 0.000702 127 C -0.237825 -0.001008 128 C 0.120972 0.007078 129 C -0.148896 -0.000398 131 C 0.158416 0.011995 132 C -0.166544 -0.001083 134 C 0.126687 0.013184 135 C 0.015258 0.029439 139 C 0.023861 0.000040 143 C 0.005910 0.003367 147 C -0.189092 -0.032980 148 C 0.108720 0.005110 149 C -0.154323 -0.005573 151 C 0.150523 0.016540 152 C -0.178355 -0.003822 154 C 0.103503 0.024087 155 C 0.045689 0.007746 159 C 0.045232 0.000093 163 C 0.029021 -0.003635 Mulliken charges and spin densities condensed to fragments: 1 0.001210 -0.089264 2 -0.001210 2.089264 Electronic spatial extent (au): = 31588.4318 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4271 Y= -2.2677 Z= 0.8496 Tot= 2.8109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -239.6198 YY= -245.5987 ZZ= -246.8090 XY= 1.8086 XZ= -4.0079 YZ= 4.8421 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3893 YY= -1.5896 ZZ= -2.7998 XY= 1.8086 XZ= -4.0079 YZ= 4.8421 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2034.9984 YYY= 877.3483 ZZZ= 125.9961 XYY= 674.0211 XXY= 233.6559 XXZ= 54.7816 XZZ= 688.9562 YZZ= 281.7760 YYZ= 49.0375 XYZ= -8.5694 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21276.3840 YYYY= -17217.9270 ZZZZ= -4830.8872 XXXY= 13.9069 XXXZ= -174.5482 YYYX= -546.2814 YYYZ= -885.1861 ZZZX= -79.1092 ZZZY= -862.8527 XXYY= -5990.6822 XXZZ= -4372.9645 YYZZ= -3613.6197 XXYZ= -266.7712 YYXZ= -29.3177 ZZXY= -94.1513 N-N= 5.271393911331D+03 E-N=-1.610211711394D+04 KE= 2.362505114952D+03 Leave Link 601 at Mon Aug 1 20:55:34 2016, MaxMem= 2147483648 cpu: 30.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l122.exe) CPIOFr: IOpCl= 1 IRwI=-1 IRwCP= 731 ICalc= 2 LCPTot= 8575252 Len1MO= 28132176 IndFrg= 92971780 Counterpoise: doing MCBS calculation for fragment 1 Leave Link 122 at Mon Aug 1 20:55:36 2016, MaxMem= 2147483648 cpu: 8.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 153 alpha electrons 151 beta electrons nuclear repulsion energy 5172.2983076171 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 166 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1861359127 Hartrees. Nuclear repulsion after empirical dispersion term = 5172.1121717043 Hartrees. No density basis found on file 718. Leave Link 301 at Mon Aug 1 20:55:36 2016, MaxMem= 2147483648 cpu: 0.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.81D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1117 1119 1119 1119 1119 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Aug 1 20:55:49 2016, MaxMem= 2147483648 cpu: 51.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 20:55:50 2016, MaxMem= 2147483648 cpu: 3.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.52457695896 JPrj=0 DoOrth=F DoCkMO=F. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Leave Link 401 at Mon Aug 1 20:56:17 2016, MaxMem= 2147483648 cpu: 107.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4823687 IEndB= 4823687 NGot= 2147483648 MDV= 2144273034 LenX= 2144273034 LenY= 2142676602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2368.65453766499 DIIS: error= 2.49D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2368.65453766499 IErMin= 1 ErrMin= 2.49D-02 ErrMax= 2.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D+00 BMatP= 4.55D+00 IDIUse=3 WtCom= 7.51D-01 WtEn= 2.49D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.216 Goal= None Shift= 0.000 Gap= 0.013 Goal= None Shift= 0.000 GapD= 0.013 DampG=0.250 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.31D-03 MaxDP=5.64D-01 OVMax= 7.18D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 8.25D-04 CP: 9.88D-01 E= -2368.92430017142 Delta-E= -0.269762506425 Rises=F Damp=T DIIS: error= 1.02D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2368.92430017142 IErMin= 2 ErrMin= 1.02D-02 ErrMax= 1.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-01 BMatP= 4.55D+00 IDIUse=3 WtCom= 8.98D-01 WtEn= 1.02D-01 Coeff-Com: -0.313D+00 0.131D+01 Coeff-En: 0.261D+00 0.739D+00 Coeff: -0.254D+00 0.125D+01 Gap= -0.258 Goal= None Shift= 0.000 Gap= 0.030 Goal= None Shift= 0.000 RMSDP=1.99D-03 MaxDP=3.37D-01 DE=-2.70D-01 OVMax= 9.62D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 1.91D-03 CP: 9.32D-01 4.60D-01 E= -2365.12811012305 Delta-E= 3.796190048369 Rises=F Damp=F DIIS: error= 3.34D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2368.92430017142 IErMin= 2 ErrMin= 1.02D-02 ErrMax= 3.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D+00 BMatP= 9.38D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.481D-01 0.836D+00 0.116D+00 Coeff: 0.481D-01 0.836D+00 0.116D+00 Gap= 0.196 Goal= None Shift= 0.000 Gap= -0.022 Goal= None Shift= 0.000 RMSDP=1.85D-03 MaxDP=2.83D-01 DE= 3.80D+00 OVMax= 9.29D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 9.10D-04 CP: 9.65D-01 9.21D-01 1.86D-01 E= -2369.65511275459 Delta-E= -4.527002631538 Rises=F Damp=F DIIS: error= 1.16D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.65511275459 IErMin= 2 ErrMin= 1.02D-02 ErrMax= 1.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-01 BMatP= 9.38D-01 IDIUse=3 WtCom= 8.84D-01 WtEn= 1.16D-01 Coeff-Com: 0.269D+00 0.276D-01 0.155D-01 0.688D+00 Coeff-En: 0.146D+00 0.000D+00 0.000D+00 0.854D+00 Coeff: 0.255D+00 0.244D-01 0.137D-01 0.707D+00 Gap= 0.095 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 RMSDP=4.67D-04 MaxDP=3.54D-02 DE=-4.53D+00 OVMax= 1.31D-01 Cycle 5 Pass 0 IDiag 1: RMSU= 3.39D-04 CP: 9.75D-01 6.65D-01 1.46D-01 7.57D-01 E= -2369.85139045518 Delta-E= -0.196277700595 Rises=F Damp=F DIIS: error= 3.30D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.85139045518 IErMin= 5 ErrMin= 3.30D-03 ErrMax= 3.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-02 BMatP= 8.18D-01 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.30D-02 Coeff-Com: 0.214D+00-0.156D+00-0.121D-01 0.451D+00 0.504D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.207D+00-0.151D+00-0.117D-01 0.436D+00 0.520D+00 Gap= 0.080 Goal= None Shift= 0.000 Gap= 0.029 Goal= None Shift= 0.000 RMSDP=2.72D-04 MaxDP=4.82D-02 DE=-1.96D-01 OVMax= 1.83D-01 Cycle 6 Pass 0 IDiag 1: RMSU= 2.11D-04 CP: 9.76D-01 6.58D-01 1.42D-01 7.76D-01 4.97D-01 E= -2369.86244289935 Delta-E= -0.011052444165 Rises=F Damp=F DIIS: error= 4.13D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.86244289935 IErMin= 5 ErrMin= 3.30D-03 ErrMax= 4.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-02 BMatP= 9.57D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.30D-02 Coeff-Com: 0.930D-01-0.891D-01 0.112D-02 0.208D+00 0.426D+00 0.361D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.413D+00 0.587D+00 Coeff: 0.900D-01-0.861D-01 0.109D-02 0.201D+00 0.426D+00 0.368D+00 Gap= 0.084 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.58D-04 MaxDP=2.59D-02 DE=-1.11D-02 OVMax= 1.02D-01 Cycle 7 Pass 0 IDiag 1: RMSU= 9.39D-05 CP: 9.75D-01 6.66D-01 1.50D-01 7.81D-01 6.67D-01 CP: 4.68D-01 E= -2369.87962288697 Delta-E= -0.017179987626 Rises=F Damp=F DIIS: error= 1.25D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.87962288697 IErMin= 7 ErrMin= 1.25D-03 ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-03 BMatP= 6.21D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02 Coeff-Com: 0.326D-01-0.404D-01 0.589D-02 0.726D-01 0.235D+00 0.287D+00 Coeff-Com: 0.407D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.135D+00 Coeff-En: 0.865D+00 Coeff: 0.322D-01-0.399D-01 0.581D-02 0.717D-01 0.232D+00 0.285D+00 Coeff: 0.413D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=5.75D-05 MaxDP=6.17D-03 DE=-1.72D-02 OVMax= 2.39D-02 Cycle 8 Pass 0 IDiag 1: RMSU= 3.78D-05 CP: 9.74D-01 6.67D-01 1.51D-01 7.78D-01 6.70D-01 CP: 5.57D-01 5.87D-01 E= -2369.88208215120 Delta-E= -0.002459264228 Rises=F Damp=F DIIS: error= 4.26D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.88208215120 IErMin= 8 ErrMin= 4.26D-04 ErrMax= 4.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 8.79D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.26D-03 Coeff-Com: 0.159D-01-0.244D-01 0.343D-02 0.194D-01 0.741D-01 0.112D+00 Coeff-Com: 0.267D+00 0.533D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.778D-01 0.922D+00 Coeff: 0.159D-01-0.243D-01 0.342D-02 0.193D-01 0.738D-01 0.112D+00 Coeff: 0.266D+00 0.534D+00 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=2.09D-03 DE=-2.46D-03 OVMax= 9.66D-03 Cycle 9 Pass 0 IDiag 1: RMSU= 2.07D-05 CP: 9.75D-01 6.64D-01 1.52D-01 7.75D-01 6.76D-01 CP: 5.46D-01 6.83D-01 8.96D-01 E= -2369.88226077220 Delta-E= -0.000178621000 Rises=F Damp=F DIIS: error= 4.92D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.88226077220 IErMin= 8 ErrMin= 4.26D-04 ErrMax= 4.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-04 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.26D-03 Coeff-Com: 0.956D-02-0.164D-01 0.107D-02-0.183D-02-0.130D-01-0.168D-02 Coeff-Com: 0.942D-01 0.467D+00 0.461D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.321D+00 0.679D+00 Coeff: 0.952D-02-0.163D-01 0.107D-02-0.182D-02-0.130D-01-0.167D-02 Coeff: 0.938D-01 0.467D+00 0.462D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.038 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=2.10D-03 DE=-1.79D-04 OVMax= 8.51D-03 Cycle 10 Pass 0 IDiag 1: RMSU= 1.08D-05 CP: 9.75D-01 6.62D-01 1.53D-01 7.75D-01 6.70D-01 CP: 5.68D-01 7.05D-01 1.04D+00 7.65D-01 E= -2369.88245240780 Delta-E= -0.000191635600 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.88245240780 IErMin=10 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 6.46D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.496D-02-0.826D-02 0.172D-03-0.487D-02-0.300D-01-0.344D-01 Coeff-Com: -0.368D-02 0.195D+00 0.326D+00 0.554D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.495D-02-0.825D-02 0.172D-03-0.486D-02-0.299D-01-0.344D-01 Coeff: -0.368D-02 0.195D+00 0.326D+00 0.555D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=8.83D-06 MaxDP=1.04D-03 DE=-1.92D-04 OVMax= 2.23D-03 Cycle 11 Pass 0 IDiag 1: RMSU= 6.23D-06 CP: 9.75D-01 6.60D-01 1.53D-01 7.73D-01 6.70D-01 CP: 5.67D-01 7.35D-01 1.12D+00 9.63D-01 1.05D+00 E= -2369.88247806158 Delta-E= -0.000025653773 Rises=F Damp=F DIIS: error= 7.06D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2369.88247806158 IErMin=11 ErrMin= 7.06D-05 ErrMax= 7.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-05 BMatP= 1.00D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-02-0.312D-02 0.484D-04-0.320D-02-0.213D-01-0.293D-01 Coeff-Com: -0.286D-01 0.364D-01 0.145D+00 0.426D+00 0.475D+00 Coeff: 0.204D-02-0.312D-02 0.484D-04-0.320D-02-0.213D-01-0.293D-01 Coeff: -0.286D-01 0.364D-01 0.145D+00 0.426D+00 0.475D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=6.14D-06 MaxDP=4.88D-04 DE=-2.57D-05 OVMax= 1.30D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 12 Pass 1 IDiag 1: E= -2369.88216513570 Delta-E= 0.000312925875 Rises=F Damp=F DIIS: error= 4.91D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.88216513570 IErMin= 1 ErrMin= 4.91D-04 ErrMax= 4.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-04 BMatP= 7.53D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.91D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=6.14D-06 MaxDP=4.88D-04 DE= 3.13D-04 OVMax= 2.51D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 4.50D-04 CP: 9.91D-01 E= -2369.88234190983 Delta-E= -0.000176774132 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.88234190983 IErMin= 2 ErrMin= 1.10D-04 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-05 BMatP= 7.53D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.738D-01 0.926D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.737D-01 0.926D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=9.97D-04 DE=-1.77D-04 OVMax= 4.03D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 9.91D-01 1.00D+00 E= -2369.88224557515 Delta-E= 0.000096334686 Rises=F Damp=F DIIS: error= 3.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.88234190983 IErMin= 2 ErrMin= 1.10D-04 ErrMax= 3.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-04 BMatP= 4.68D-05 IDIUse=3 WtCom= 3.59D-01 WtEn= 6.41D-01 Coeff-Com: 0.897D-03 0.737D+00 0.262D+00 Coeff-En: 0.000D+00 0.814D+00 0.186D+00 Coeff: 0.322D-03 0.786D+00 0.213D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=6.58D-06 MaxDP=4.98D-04 DE= 9.63D-05 OVMax= 2.47D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 9.91D-01 1.00D+00 4.23D-01 E= -2369.88235141825 Delta-E= -0.000105843102 Rises=F Damp=F DIIS: error= 5.86D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.88235141825 IErMin= 4 ErrMin= 5.86D-05 ErrMax= 5.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 4.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-03 0.511D+00 0.108D+00 0.382D+00 Coeff: -0.427D-03 0.511D+00 0.108D+00 0.382D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=1.77D-04 DE=-1.06D-04 OVMax= 5.87D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 7.85D-07 CP: 9.91D-01 1.00D+00 2.87D-01 8.38D-01 E= -2369.88235600316 Delta-E= -0.000004584914 Rises=F Damp=F DIIS: error= 9.57D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.88235600316 IErMin= 5 ErrMin= 9.57D-06 ErrMax= 9.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 1.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-03 0.301D+00 0.507D-01 0.289D+00 0.359D+00 Coeff: -0.363D-03 0.301D+00 0.507D-01 0.289D+00 0.359D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=4.18D-07 MaxDP=9.97D-05 DE=-4.58D-06 OVMax= 3.19D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 3.23D-07 CP: 9.91D-01 1.00D+00 2.82D-01 8.96D-01 6.87D-01 E= -2369.88235608989 Delta-E= -0.000000086724 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.88235608989 IErMin= 6 ErrMin= 2.02D-06 ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-08 BMatP= 2.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-03 0.109D+00 0.137D-01 0.129D+00 0.275D+00 0.474D+00 Coeff: -0.182D-03 0.109D+00 0.137D-01 0.129D+00 0.275D+00 0.474D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=2.51D-05 DE=-8.67D-08 OVMax= 1.01D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 9.91D-01 1.00D+00 2.84D-01 8.90D-01 7.59D-01 CP: 7.37D-01 E= -2369.88235610111 Delta-E= -0.000000011218 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.88235610111 IErMin= 7 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-09 BMatP= 4.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-04 0.200D-01 0.415D-04 0.371D-01 0.134D+00 0.333D+00 Coeff-Com: 0.476D+00 Coeff: -0.567D-04 0.200D-01 0.415D-04 0.371D-01 0.134D+00 0.333D+00 Coeff: 0.476D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=5.97D-08 MaxDP=7.68D-06 DE=-1.12D-08 OVMax= 3.00D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 4.89D-08 CP: 9.91D-01 1.00D+00 2.84D-01 9.00D-01 7.57D-01 CP: 8.26D-01 8.90D-01 E= -2369.88235610260 Delta-E= -0.000000001491 Rises=F Damp=F DIIS: error= 7.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.88235610260 IErMin= 8 ErrMin= 7.54D-07 ErrMax= 7.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-09 BMatP= 7.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-05-0.953D-02-0.292D-02-0.165D-02 0.432D-01 0.144D+00 Coeff-Com: 0.394D+00 0.432D+00 Coeff: -0.450D-05-0.953D-02-0.292D-02-0.165D-02 0.432D-01 0.144D+00 Coeff: 0.394D+00 0.432D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=2.43D-06 DE=-1.49D-09 OVMax= 8.76D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 2.19D-08 CP: 9.91D-01 1.00D+00 2.84D-01 9.04D-01 7.66D-01 CP: 8.18D-01 9.52D-01 7.55D-01 E= -2369.88235610343 Delta-E= -0.000000000832 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.88235610343 IErMin= 9 ErrMin= 2.39D-07 ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-10 BMatP= 2.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.789D-05-0.108D-01-0.194D-02-0.926D-02 0.350D-02 0.227D-01 Coeff-Com: 0.176D+00 0.290D+00 0.530D+00 Coeff: 0.789D-05-0.108D-01-0.194D-02-0.926D-02 0.350D-02 0.227D-01 Coeff: 0.176D+00 0.290D+00 0.530D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=1.55D-06 DE=-8.32D-10 OVMax= 3.89D-06 Cycle 21 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 9.91D-01 1.00D+00 2.84D-01 9.06D-01 7.72D-01 CP: 8.18D-01 9.53D-01 8.23D-01 1.01D+00 E= -2369.88235610350 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.88235610350 IErMin=10 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-11 BMatP= 3.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.748D-05-0.454D-02-0.414D-03-0.607D-02-0.109D-01-0.353D-01 Coeff-Com: -0.896D-02 0.480D-01 0.367D+00 0.651D+00 Coeff: 0.748D-05-0.454D-02-0.414D-03-0.607D-02-0.109D-01-0.353D-01 Coeff: -0.896D-02 0.480D-01 0.367D+00 0.651D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=8.80D-09 MaxDP=7.09D-07 DE=-7.55D-11 OVMax= 2.84D-06 SCF Done: E(UB97D) = -2369.88235610 A.U. after 21 cycles NFock= 21 Conv=0.88D-08 -V/T= 2.0032 = 0.0000 = 0.0000 = 1.0000 = 2.0119 S= 1.0040 = 0.000000000000E+00 KE= 2.362419052513D+03 PE=-1.590356777558D+04 EE= 5.999154195261D+03 Annihilation of the first spin contaminant: S**2 before annihilation 2.0119, after 2.0001 Leave Link 502 at Mon Aug 1 21:25:52 2016, MaxMem= 2147483648 cpu: 7060.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. Hyperfine terms turned off by default for NAtoms > 100. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 3-A. Alpha occ. eigenvalues -- -76.27009 -76.25009 -65.36980 -9.91600 -9.91454 Alpha occ. eigenvalues -- -9.91293 -9.91284 -9.91184 -9.91109 -9.90985 Alpha occ. eigenvalues -- -9.90724 -9.90577 -9.90542 -9.90377 -9.90349 Alpha occ. eigenvalues -- -9.90333 -9.90273 -9.90193 -9.89987 -9.89897 Alpha occ. eigenvalues -- -9.89772 -9.89529 -9.89431 -9.89390 -9.89374 Alpha occ. eigenvalues -- -9.89258 -9.89077 -9.89066 -9.89027 -9.88873 Alpha occ. eigenvalues -- -9.88826 -9.88708 -9.88695 -9.88563 -9.88480 Alpha occ. eigenvalues -- -9.88477 -9.88385 -9.88302 -9.88136 -6.34196 Alpha occ. eigenvalues -- -6.32278 -5.07486 -4.56635 -4.56600 -4.56286 Alpha occ. eigenvalues -- -4.54713 -4.54700 -4.54201 -3.49259 -3.49212 Alpha occ. eigenvalues -- -3.49016 -0.78807 -0.78332 -0.78119 -0.77627 Alpha occ. eigenvalues -- -0.71791 -0.71279 -0.71078 -0.70868 -0.70761 Alpha occ. eigenvalues -- -0.70514 -0.70319 -0.70015 -0.63823 -0.63575 Alpha occ. eigenvalues -- -0.63148 -0.62996 -0.62808 -0.62563 -0.61575 Alpha occ. eigenvalues -- -0.61321 -0.60920 -0.60823 -0.60508 -0.60391 Alpha occ. eigenvalues -- -0.56002 -0.54536 -0.51816 -0.51497 -0.51156 Alpha occ. eigenvalues -- -0.51032 -0.50838 -0.50501 -0.49660 -0.48551 Alpha occ. eigenvalues -- -0.44472 -0.43814 -0.43224 -0.43089 -0.42714 Alpha occ. eigenvalues -- -0.42330 -0.42038 -0.40694 -0.38965 -0.38687 Alpha occ. eigenvalues -- -0.38253 -0.38201 -0.38030 -0.37815 -0.37626 Alpha occ. eigenvalues -- -0.37349 -0.37107 -0.36993 -0.36789 -0.36696 Alpha occ. eigenvalues -- -0.36546 -0.36533 -0.36299 -0.36033 -0.35854 Alpha occ. eigenvalues -- -0.35482 -0.35303 -0.35201 -0.35127 -0.35083 Alpha occ. eigenvalues -- -0.34931 -0.34779 -0.34712 -0.34654 -0.34559 Alpha occ. eigenvalues -- -0.34325 -0.34088 -0.33570 -0.32864 -0.32400 Alpha occ. eigenvalues -- -0.31960 -0.31646 -0.31526 -0.31337 -0.30458 Alpha occ. eigenvalues -- -0.30113 -0.29720 -0.29609 -0.29367 -0.29094 Alpha occ. eigenvalues -- -0.28904 -0.28730 -0.28273 -0.27884 -0.27391 Alpha occ. eigenvalues -- -0.27151 -0.23838 -0.22083 -0.21535 -0.21369 Alpha occ. eigenvalues -- -0.21018 -0.20839 -0.20359 -0.20191 -0.19666 Alpha occ. eigenvalues -- -0.17330 -0.16559 -0.13823 Alpha virt. eigenvalues -- -0.05288 -0.04343 -0.04050 -0.03488 -0.02948 Alpha virt. eigenvalues -- -0.02603 -0.02483 -0.01951 -0.01494 0.01006 Alpha virt. eigenvalues -- 0.02285 0.02588 0.03113 0.03452 0.03977 Alpha virt. eigenvalues -- 0.04307 0.04578 0.04908 0.04989 0.05669 Alpha virt. eigenvalues -- 0.05859 0.05940 0.06263 0.06449 0.06590 Alpha virt. eigenvalues -- 0.06912 0.07375 0.07522 0.07885 0.08137 Alpha virt. eigenvalues -- 0.08271 0.08497 0.08599 0.09165 0.09573 Alpha virt. eigenvalues -- 0.09998 0.10019 0.10340 0.10483 0.10652 Alpha virt. eigenvalues -- 0.10836 0.11038 0.11450 0.11666 0.11729 Alpha virt. eigenvalues -- 0.12118 0.12476 0.12585 0.13012 0.13175 Alpha virt. eigenvalues -- 0.13195 0.13564 0.13714 0.14124 0.14486 Alpha virt. eigenvalues -- 0.14907 0.15530 0.15731 0.15997 0.16394 Alpha virt. eigenvalues -- 0.17036 0.17387 0.17534 0.17643 0.18052 Alpha virt. eigenvalues -- 0.18210 0.18744 0.18819 0.19346 0.19576 Alpha virt. eigenvalues -- 0.20118 0.20128 0.20621 0.20785 0.21046 Alpha virt. eigenvalues -- 0.21443 0.21932 0.22196 0.22458 0.22954 Alpha virt. eigenvalues -- 0.23603 0.23882 0.24260 0.24623 0.24794 Alpha virt. eigenvalues -- 0.24849 0.25294 0.25590 0.26004 0.26059 Alpha virt. eigenvalues -- 0.26221 0.26565 0.27059 0.27350 0.27595 Alpha virt. eigenvalues -- 0.27785 0.27985 0.28097 0.28444 0.28523 Alpha virt. eigenvalues -- 0.28684 0.29197 0.29295 0.29325 0.29416 Alpha virt. eigenvalues -- 0.29671 0.29958 0.30188 0.30229 0.30546 Alpha virt. eigenvalues -- 0.30881 0.31024 0.31424 0.31583 0.31774 Alpha virt. eigenvalues -- 0.31860 0.32219 0.32398 0.32727 0.33070 Alpha virt. eigenvalues -- 0.33595 0.33633 0.34336 0.34661 0.34815 Alpha virt. eigenvalues -- 0.35146 0.35331 0.36336 0.36476 0.36954 Alpha virt. eigenvalues -- 0.37594 0.37714 0.38199 0.38536 0.39007 Alpha virt. eigenvalues -- 0.39271 0.39576 0.39824 0.40014 0.40143 Alpha virt. eigenvalues -- 0.40457 0.40529 0.40841 0.41236 0.41410 Alpha virt. eigenvalues -- 0.41466 0.41593 0.42088 0.42225 0.42734 Alpha virt. eigenvalues -- 0.42865 0.42987 0.43570 0.43754 0.44321 Alpha virt. eigenvalues -- 0.44710 0.44945 0.45348 0.45562 0.45687 Alpha virt. eigenvalues -- 0.45792 0.46035 0.46448 0.46643 0.47024 Alpha virt. eigenvalues -- 0.47104 0.47291 0.48095 0.48314 0.48610 Alpha virt. eigenvalues -- 0.49038 0.49326 0.49482 0.49551 0.49937 Alpha virt. eigenvalues -- 0.50094 0.50358 0.50619 0.50828 0.51089 Alpha virt. eigenvalues -- 0.51261 0.51356 0.51604 0.51926 0.52110 Alpha virt. eigenvalues -- 0.52224 0.52465 0.52495 0.52797 0.52952 Alpha virt. eigenvalues -- 0.53361 0.53629 0.53697 0.53861 0.54349 Alpha virt. eigenvalues -- 0.54419 0.54624 0.54921 0.55020 0.55271 Alpha virt. eigenvalues -- 0.55426 0.55597 0.55660 0.55809 0.56100 Alpha virt. eigenvalues -- 0.56149 0.56358 0.56670 0.56748 0.57017 Alpha virt. eigenvalues -- 0.57400 0.57649 0.58095 0.58383 0.58797 Alpha virt. eigenvalues -- 0.58911 0.59050 0.59507 0.59562 0.59665 Alpha virt. eigenvalues -- 0.59929 0.59997 0.60407 0.60483 0.60751 Alpha virt. eigenvalues -- 0.60993 0.61361 0.61546 0.61772 0.62076 Alpha virt. eigenvalues -- 0.62150 0.62421 0.62584 0.62820 0.63256 Alpha virt. eigenvalues -- 0.63561 0.63626 0.63859 0.64406 0.64770 Alpha virt. eigenvalues -- 0.65357 0.65462 0.65937 0.66057 0.66246 Alpha virt. eigenvalues -- 0.66901 0.66993 0.67412 0.67730 0.68001 Alpha virt. eigenvalues -- 0.68612 0.68841 0.68908 0.69021 0.69833 Alpha virt. eigenvalues -- 0.70366 0.70489 0.70795 0.71345 0.71389 Alpha virt. eigenvalues -- 0.71604 0.72148 0.72190 0.72625 0.72740 Alpha virt. eigenvalues -- 0.73203 0.73346 0.73934 0.74541 0.74586 Alpha virt. eigenvalues -- 0.74890 0.75135 0.75479 0.75919 0.76140 Alpha virt. eigenvalues -- 0.76302 0.76730 0.77140 0.77659 0.77828 Alpha virt. eigenvalues -- 0.78057 0.78356 0.78450 0.78776 0.78998 Alpha virt. eigenvalues -- 0.79203 0.79572 0.79911 0.80280 0.80422 Alpha virt. eigenvalues -- 0.81021 0.81486 0.81928 0.82135 0.82387 Alpha virt. eigenvalues -- 0.83059 0.83347 0.83643 0.83777 0.84133 Alpha virt. eigenvalues -- 0.84743 0.84781 0.85412 0.86011 0.86309 Alpha virt. eigenvalues -- 0.86675 0.87306 0.87516 0.87754 0.88618 Alpha virt. eigenvalues -- 0.88952 0.89126 0.89433 0.89732 0.90027 Alpha virt. eigenvalues -- 0.90410 0.90602 0.91332 0.91806 0.92098 Alpha virt. eigenvalues -- 0.92517 0.92771 0.93038 0.93460 0.94098 Alpha virt. eigenvalues -- 0.94537 0.94745 0.95065 0.95439 0.96023 Alpha virt. eigenvalues -- 0.96383 0.96699 0.97047 0.97317 0.97396 Alpha virt. eigenvalues -- 0.97801 0.98408 0.98593 0.98702 0.99039 Alpha virt. eigenvalues -- 0.99433 0.99600 0.99919 1.00398 1.00556 Alpha virt. eigenvalues -- 1.01359 1.01710 1.01797 1.02297 1.02568 Alpha virt. eigenvalues -- 1.02996 1.03406 1.03647 1.04260 1.04470 Alpha virt. eigenvalues -- 1.05072 1.05717 1.06109 1.06514 1.06720 Alpha virt. eigenvalues -- 1.07083 1.07557 1.07853 1.08391 1.08807 Alpha virt. eigenvalues -- 1.09370 1.09690 1.10487 1.11145 1.11403 Alpha virt. eigenvalues -- 1.11604 1.12192 1.12638 1.13012 1.13228 Alpha virt. eigenvalues -- 1.13601 1.14240 1.14323 1.14859 1.15309 Alpha virt. eigenvalues -- 1.15450 1.16009 1.16100 1.16449 1.16611 Alpha virt. eigenvalues -- 1.17008 1.17339 1.17672 1.18125 1.18153 Alpha virt. eigenvalues -- 1.18454 1.18820 1.19318 1.19448 1.19649 Alpha virt. eigenvalues -- 1.20119 1.20545 1.20640 1.21202 1.21423 Alpha virt. eigenvalues -- 1.21862 1.22058 1.22736 1.23149 1.23709 Alpha virt. eigenvalues -- 1.24731 1.24857 1.25133 1.25443 1.25887 Alpha virt. eigenvalues -- 1.26408 1.27010 1.27362 1.27556 1.27669 Alpha virt. eigenvalues -- 1.28284 1.28566 1.28689 1.29200 1.29517 Alpha virt. eigenvalues -- 1.29643 1.30082 1.30491 1.30717 1.31220 Alpha virt. eigenvalues -- 1.31562 1.32108 1.32348 1.32569 1.33179 Alpha virt. eigenvalues -- 1.33405 1.33817 1.33936 1.34369 1.34851 Alpha virt. eigenvalues -- 1.35338 1.35794 1.36223 1.36570 1.37210 Alpha virt. eigenvalues -- 1.37709 1.38038 1.38539 1.39334 1.39585 Alpha virt. eigenvalues -- 1.39944 1.40651 1.40762 1.41760 1.41971 Alpha virt. eigenvalues -- 1.42430 1.42937 1.43148 1.43394 1.43661 Alpha virt. eigenvalues -- 1.44102 1.44648 1.45414 1.46278 1.46904 Alpha virt. eigenvalues -- 1.47494 1.47741 1.48820 1.49208 1.50812 Alpha virt. eigenvalues -- 1.51181 1.53084 1.53859 1.53962 1.54240 Alpha virt. eigenvalues -- 1.54712 1.55497 1.58272 1.58476 1.58761 Alpha virt. eigenvalues -- 1.59030 1.59610 1.59908 1.60565 1.60659 Alpha virt. eigenvalues -- 1.61001 1.61774 1.62558 1.62844 1.63189 Alpha virt. eigenvalues -- 1.64818 1.65370 1.65467 1.65928 1.66400 Alpha virt. eigenvalues -- 1.66961 1.67948 1.68276 1.68864 1.70362 Alpha virt. eigenvalues -- 1.70590 1.71098 1.71338 1.71489 1.72325 Alpha virt. eigenvalues -- 1.72818 1.73288 1.73898 1.74457 1.74664 Alpha virt. eigenvalues -- 1.75106 1.75275 1.75550 1.75857 1.76022 Alpha virt. eigenvalues -- 1.76431 1.76454 1.76765 1.77490 1.78339 Alpha virt. eigenvalues -- 1.78570 1.79039 1.79446 1.80134 1.80586 Alpha virt. eigenvalues -- 1.81225 1.82421 1.82744 1.83418 1.83849 Alpha virt. eigenvalues -- 1.84126 1.84999 1.85200 1.85484 1.85820 Alpha virt. eigenvalues -- 1.86409 1.86617 1.86800 1.87466 1.87749 Alpha virt. eigenvalues -- 1.88131 1.88398 1.88738 1.89085 1.89355 Alpha virt. eigenvalues -- 1.90317 1.90592 1.91360 1.91569 1.92124 Alpha virt. eigenvalues -- 1.92786 1.92991 1.93888 1.94414 1.95273 Alpha virt. eigenvalues -- 1.95667 1.96644 1.97526 1.97835 1.99635 Alpha virt. eigenvalues -- 1.99725 2.00715 2.01060 2.01193 2.02918 Alpha virt. eigenvalues -- 2.05250 2.07651 2.09781 2.10066 2.10736 Alpha virt. eigenvalues -- 2.10935 2.11222 2.11812 2.12377 2.12431 Alpha virt. eigenvalues -- 2.13103 2.13147 2.13773 2.13991 2.14069 Alpha virt. eigenvalues -- 2.14479 2.14529 2.14942 2.15127 2.15529 Alpha virt. eigenvalues -- 2.15602 2.15890 2.16654 2.16938 2.17405 Alpha virt. eigenvalues -- 2.18086 2.18773 2.18981 2.19420 2.19761 Alpha virt. eigenvalues -- 2.20056 2.20846 2.21392 2.21976 2.22201 Alpha virt. eigenvalues -- 2.22582 2.23076 2.23230 2.24166 2.24880 Alpha virt. eigenvalues -- 2.25457 2.26084 2.26188 2.26769 2.26920 Alpha virt. eigenvalues -- 2.27059 2.27111 2.27662 2.27835 2.28329 Alpha virt. eigenvalues -- 2.28583 2.28800 2.29482 2.29811 2.30369 Alpha virt. eigenvalues -- 2.30915 2.31483 2.32275 2.32821 2.33250 Alpha virt. eigenvalues -- 2.33589 2.33971 2.35177 2.35622 2.36068 Alpha virt. eigenvalues -- 2.36463 2.37072 2.37705 2.37990 2.38105 Alpha virt. eigenvalues -- 2.39050 2.39547 2.39747 2.40621 2.41221 Alpha virt. eigenvalues -- 2.41834 2.43134 2.45996 2.46633 2.46903 Alpha virt. eigenvalues -- 2.47188 2.48108 2.48452 2.48599 2.49770 Alpha virt. eigenvalues -- 2.49816 2.50202 2.50377 2.50596 2.51300 Alpha virt. eigenvalues -- 2.51449 2.52065 2.52685 2.53291 2.53373 Alpha virt. eigenvalues -- 2.53547 2.54329 2.54566 2.54953 2.55974 Alpha virt. eigenvalues -- 2.56118 2.57137 2.58575 2.59549 2.59762 Alpha virt. eigenvalues -- 2.60915 2.62189 2.63757 2.64396 2.64992 Alpha virt. eigenvalues -- 2.65540 2.65859 2.66686 2.67374 2.68041 Alpha virt. eigenvalues -- 2.68664 2.69566 2.69794 2.70216 2.70727 Alpha virt. eigenvalues -- 2.72650 2.73013 2.73777 2.74867 2.76545 Alpha virt. eigenvalues -- 2.77655 2.78901 2.79039 2.79942 2.80055 Alpha virt. eigenvalues -- 2.80315 2.80746 2.81665 2.81991 2.82291 Alpha virt. eigenvalues -- 2.83828 2.84818 2.85152 2.85903 2.86042 Alpha virt. eigenvalues -- 2.86463 2.87333 2.88131 2.88606 2.89498 Alpha virt. eigenvalues -- 2.89738 2.90759 2.91707 2.91967 2.93801 Alpha virt. eigenvalues -- 2.94334 2.96037 2.96341 2.97595 2.98111 Alpha virt. eigenvalues -- 2.98388 2.99560 3.00684 3.00919 3.01671 Alpha virt. eigenvalues -- 3.02134 3.03162 3.03488 3.04049 3.04212 Alpha virt. eigenvalues -- 3.04948 3.05401 3.05694 3.05978 3.07252 Alpha virt. eigenvalues -- 3.07640 3.07818 3.08323 3.08562 3.09019 Alpha virt. eigenvalues -- 3.09414 3.09843 3.10469 3.10897 3.11216 Alpha virt. eigenvalues -- 3.11509 3.11919 3.12268 3.13305 3.13901 Alpha virt. eigenvalues -- 3.14213 3.14713 3.15555 3.15740 3.16466 Alpha virt. eigenvalues -- 3.16776 3.17232 3.17480 3.18345 3.18622 Alpha virt. eigenvalues -- 3.19236 3.19373 3.19952 3.20131 3.20327 Alpha virt. eigenvalues -- 3.20876 3.21468 3.21929 3.22325 3.22905 Alpha virt. eigenvalues -- 3.23507 3.23740 3.24406 3.25597 3.26252 Alpha virt. eigenvalues -- 3.26939 3.27195 3.27388 3.27701 3.27937 Alpha virt. eigenvalues -- 3.28691 3.28956 3.29153 3.29812 3.30107 Alpha virt. eigenvalues -- 3.30702 3.30894 3.31529 3.31677 3.32343 Alpha virt. eigenvalues -- 3.33125 3.33453 3.34376 3.34830 3.35205 Alpha virt. eigenvalues -- 3.35876 3.36033 3.36473 3.36699 3.37156 Alpha virt. eigenvalues -- 3.37638 3.38057 3.38307 3.38481 3.39013 Alpha virt. eigenvalues -- 3.39284 3.39950 3.40198 3.40397 3.40977 Alpha virt. eigenvalues -- 3.41188 3.41554 3.41631 3.41786 3.42173 Alpha virt. eigenvalues -- 3.42321 3.42745 3.42935 3.43344 3.43461 Alpha virt. eigenvalues -- 3.44014 3.44528 3.44806 3.44936 3.45368 Alpha virt. eigenvalues -- 3.45455 3.45932 3.46135 3.46555 3.47523 Alpha virt. eigenvalues -- 3.47658 3.47959 3.48926 3.49362 3.49937 Alpha virt. eigenvalues -- 3.51042 3.51236 3.51641 3.52015 3.52806 Alpha virt. eigenvalues -- 3.53617 3.54042 3.54173 3.54305 3.54809 Alpha virt. eigenvalues -- 3.55879 3.56254 3.56791 3.57111 3.57679 Alpha virt. eigenvalues -- 3.58567 3.58600 3.58820 3.59031 3.59728 Alpha virt. eigenvalues -- 3.60106 3.60463 3.60982 3.61934 3.62415 Alpha virt. eigenvalues -- 3.62585 3.63471 3.63953 3.64224 3.64824 Alpha virt. eigenvalues -- 3.65179 3.66039 3.66057 3.66494 3.67574 Alpha virt. eigenvalues -- 3.67986 3.69155 3.70048 3.70141 3.70702 Alpha virt. eigenvalues -- 3.71057 3.71579 3.71818 3.72031 3.72399 Alpha virt. eigenvalues -- 3.72588 3.73341 3.74078 3.74140 3.74752 Alpha virt. eigenvalues -- 3.74992 3.75639 3.75823 3.76274 3.76762 Alpha virt. eigenvalues -- 3.77353 3.78577 3.79578 3.79805 3.80950 Alpha virt. eigenvalues -- 3.81927 3.82516 3.83877 3.84862 3.85097 Alpha virt. eigenvalues -- 3.85961 3.86078 3.86274 3.86735 3.87485 Alpha virt. eigenvalues -- 3.88412 3.88778 3.89377 3.89630 3.90695 Alpha virt. eigenvalues -- 3.93894 3.94462 3.95769 3.96941 3.99402 Alpha virt. eigenvalues -- 3.99661 4.00545 4.01387 4.01587 4.01881 Alpha virt. eigenvalues -- 4.02410 4.02943 4.04282 4.05936 4.06342 Alpha virt. eigenvalues -- 4.06575 4.09118 4.09420 4.09652 4.09862 Alpha virt. eigenvalues -- 4.10296 4.11184 4.11270 4.11570 4.11720 Alpha virt. eigenvalues -- 4.11947 4.13229 4.13702 4.13879 4.14435 Alpha virt. eigenvalues -- 4.14604 4.15502 4.16035 4.16602 4.17165 Alpha virt. eigenvalues -- 4.17991 4.18592 4.19888 4.20244 4.20559 Alpha virt. eigenvalues -- 4.20898 4.21319 4.21788 4.22254 4.24321 Alpha virt. eigenvalues -- 4.25634 4.27482 4.28598 4.28633 4.29660 Alpha virt. eigenvalues -- 4.30637 4.30872 4.41285 4.42206 4.43440 Alpha virt. eigenvalues -- 4.44576 4.50699 4.51889 4.52073 4.52147 Alpha virt. eigenvalues -- 4.60414 4.61191 4.61377 4.62284 4.75813 Alpha virt. eigenvalues -- 4.76362 4.76935 4.77215 4.77772 4.78481 Alpha virt. eigenvalues -- 4.79190 4.79722 5.16166 5.17327 5.17574 Alpha virt. eigenvalues -- 5.18142 5.50353 7.25208 7.29732 11.20985 Alpha virt. eigenvalues -- 11.22448 11.35752 13.91500 13.94412 14.09654 Alpha virt. eigenvalues -- 14.14437 14.22896 14.25703 23.40110 23.41075 Alpha virt. eigenvalues -- 23.41468 23.43684 23.74971 23.75714 23.75876 Alpha virt. eigenvalues -- 23.76330 23.76513 23.77078 23.77709 23.78002 Alpha virt. eigenvalues -- 23.83335 23.84241 23.84650 23.85190 23.92595 Alpha virt. eigenvalues -- 23.93753 23.94057 23.94885 23.97115 23.98302 Alpha virt. eigenvalues -- 23.99214 24.00240 24.00440 24.00725 24.01303 Alpha virt. eigenvalues -- 24.01574 24.01812 24.02283 24.03077 24.03224 Alpha virt. eigenvalues -- 24.10650 24.11970 24.12289 24.12988 140.63928 Alpha virt. eigenvalues -- 163.10586 163.16696 Beta occ. eigenvalues -- -76.26847 -76.24972 -65.36508 -9.91593 -9.91444 Beta occ. eigenvalues -- -9.91283 -9.91272 -9.91182 -9.91100 -9.90982 Beta occ. eigenvalues -- -9.90716 -9.90568 -9.90536 -9.90367 -9.90346 Beta occ. eigenvalues -- -9.90334 -9.90265 -9.90162 -9.89988 -9.89897 Beta occ. eigenvalues -- -9.89773 -9.89529 -9.89430 -9.89387 -9.89374 Beta occ. eigenvalues -- -9.89258 -9.89072 -9.89068 -9.89031 -9.88874 Beta occ. eigenvalues -- -9.88807 -9.88711 -9.88698 -9.88561 -9.88477 Beta occ. eigenvalues -- -9.88474 -9.88382 -9.88302 -9.88135 -6.34150 Beta occ. eigenvalues -- -6.32265 -5.07380 -4.56515 -4.56426 -4.56116 Beta occ. eigenvalues -- -4.54689 -4.54647 -4.54181 -3.48903 -3.48768 Beta occ. eigenvalues -- -3.48668 -0.78734 -0.78283 -0.78061 -0.77585 Beta occ. eigenvalues -- -0.71661 -0.71235 -0.71009 -0.70817 -0.70715 Beta occ. eigenvalues -- -0.70470 -0.70283 -0.69977 -0.63609 -0.63439 Beta occ. eigenvalues -- -0.63123 -0.62927 -0.62767 -0.62469 -0.61538 Beta occ. eigenvalues -- -0.61290 -0.60877 -0.60812 -0.60473 -0.60366 Beta occ. eigenvalues -- -0.55275 -0.54231 -0.51751 -0.51437 -0.51097 Beta occ. eigenvalues -- -0.50984 -0.50792 -0.50449 -0.49228 -0.48322 Beta occ. eigenvalues -- -0.43787 -0.43608 -0.43058 -0.42965 -0.42613 Beta occ. eigenvalues -- -0.42290 -0.41715 -0.40478 -0.38881 -0.38511 Beta occ. eigenvalues -- -0.38163 -0.37991 -0.37946 -0.37763 -0.37522 Beta occ. eigenvalues -- -0.37221 -0.36997 -0.36851 -0.36720 -0.36629 Beta occ. eigenvalues -- -0.36515 -0.36350 -0.36044 -0.36004 -0.35655 Beta occ. eigenvalues -- -0.35451 -0.35268 -0.35157 -0.35096 -0.35031 Beta occ. eigenvalues -- -0.34839 -0.34726 -0.34694 -0.34614 -0.34521 Beta occ. eigenvalues -- -0.34315 -0.34047 -0.33450 -0.32750 -0.32351 Beta occ. eigenvalues -- -0.31712 -0.31609 -0.31426 -0.31275 -0.30200 Beta occ. eigenvalues -- -0.30046 -0.29621 -0.29527 -0.29274 -0.29043 Beta occ. eigenvalues -- -0.28848 -0.28635 -0.28169 -0.27688 -0.27144 Beta occ. eigenvalues -- -0.26543 -0.22448 -0.21817 -0.21331 -0.21109 Beta occ. eigenvalues -- -0.20923 -0.20693 -0.20283 -0.20148 -0.18613 Beta occ. eigenvalues -- -0.16693 Beta virt. eigenvalues -- -0.12768 -0.09165 -0.05028 -0.04002 -0.03702 Beta virt. eigenvalues -- -0.03407 -0.02646 -0.02432 -0.02186 -0.01880 Beta virt. eigenvalues -- 0.00023 0.01790 0.02334 0.03010 0.03436 Beta virt. eigenvalues -- 0.03674 0.04044 0.04490 0.04660 0.04936 Beta virt. eigenvalues -- 0.05313 0.05746 0.05998 0.06123 0.06271 Beta virt. eigenvalues -- 0.06486 0.06648 0.07106 0.07395 0.07616 Beta virt. eigenvalues -- 0.07861 0.08119 0.08364 0.08577 0.08709 Beta virt. eigenvalues -- 0.09047 0.09401 0.10022 0.10207 0.10408 Beta virt. eigenvalues -- 0.10669 0.10818 0.10974 0.11176 0.11596 Beta virt. eigenvalues -- 0.11772 0.11864 0.12102 0.12542 0.12647 Beta virt. eigenvalues -- 0.13144 0.13239 0.13272 0.13710 0.13873 Beta virt. eigenvalues -- 0.14051 0.14630 0.14994 0.15659 0.15842 Beta virt. eigenvalues -- 0.16011 0.16470 0.17173 0.17400 0.17534 Beta virt. eigenvalues -- 0.17709 0.18040 0.18350 0.18842 0.18874 Beta virt. eigenvalues -- 0.19555 0.19612 0.20221 0.20280 0.20779 Beta virt. eigenvalues -- 0.20893 0.21084 0.21988 0.22004 0.22572 Beta virt. eigenvalues -- 0.22909 0.23241 0.23772 0.24244 0.24356 Beta virt. eigenvalues -- 0.24704 0.24954 0.25086 0.25697 0.25788 Beta virt. eigenvalues -- 0.26088 0.26145 0.26514 0.26813 0.27116 Beta virt. eigenvalues -- 0.27422 0.27687 0.27865 0.28065 0.28315 Beta virt. eigenvalues -- 0.28566 0.28648 0.28852 0.29295 0.29417 Beta virt. eigenvalues -- 0.29487 0.29579 0.29807 0.30026 0.30325 Beta virt. eigenvalues -- 0.30560 0.30624 0.31129 0.31254 0.31494 Beta virt. eigenvalues -- 0.31633 0.31806 0.32005 0.32413 0.32634 Beta virt. eigenvalues -- 0.33102 0.33302 0.33731 0.33793 0.34594 Beta virt. eigenvalues -- 0.34796 0.35019 0.35311 0.35709 0.36409 Beta virt. eigenvalues -- 0.37075 0.37234 0.37692 0.38022 0.38500 Beta virt. eigenvalues -- 0.38837 0.39246 0.39339 0.39638 0.40000 Beta virt. eigenvalues -- 0.40131 0.40223 0.40591 0.40731 0.40912 Beta virt. eigenvalues -- 0.41379 0.41546 0.41697 0.41833 0.42352 Beta virt. eigenvalues -- 0.42482 0.42788 0.43186 0.43284 0.43881 Beta virt. eigenvalues -- 0.43959 0.44734 0.44837 0.45119 0.45640 Beta virt. eigenvalues -- 0.45761 0.45879 0.45945 0.46184 0.46769 Beta virt. eigenvalues -- 0.46892 0.47189 0.47353 0.47555 0.48238 Beta virt. eigenvalues -- 0.48399 0.48762 0.49181 0.49467 0.49578 Beta virt. eigenvalues -- 0.49743 0.50061 0.50226 0.50538 0.50769 Beta virt. eigenvalues -- 0.50905 0.51240 0.51306 0.51553 0.51701 Beta virt. eigenvalues -- 0.52081 0.52155 0.52391 0.52549 0.52686 Beta virt. eigenvalues -- 0.52896 0.53039 0.53458 0.53803 0.53950 Beta virt. eigenvalues -- 0.54026 0.54421 0.54546 0.54750 0.55026 Beta virt. eigenvalues -- 0.55196 0.55420 0.55474 0.55619 0.55751 Beta virt. eigenvalues -- 0.56122 0.56169 0.56287 0.56432 0.56691 Beta virt. eigenvalues -- 0.56933 0.57190 0.57525 0.57897 0.58231 Beta virt. eigenvalues -- 0.58622 0.58876 0.58955 0.59188 0.59591 Beta virt. eigenvalues -- 0.59701 0.59756 0.60018 0.60094 0.60573 Beta virt. eigenvalues -- 0.60665 0.60881 0.61021 0.61514 0.61638 Beta virt. eigenvalues -- 0.62068 0.62259 0.62393 0.62633 0.62717 Beta virt. eigenvalues -- 0.62895 0.63413 0.63700 0.63833 0.64037 Beta virt. eigenvalues -- 0.64562 0.64948 0.65462 0.65594 0.66062 Beta virt. eigenvalues -- 0.66343 0.66439 0.67004 0.67328 0.67602 Beta virt. eigenvalues -- 0.68025 0.68188 0.68705 0.69002 0.69079 Beta virt. eigenvalues -- 0.69140 0.69969 0.70544 0.70648 0.70969 Beta virt. eigenvalues -- 0.71505 0.71744 0.71897 0.72223 0.72422 Beta virt. eigenvalues -- 0.72762 0.72877 0.73323 0.73544 0.74058 Beta virt. eigenvalues -- 0.74716 0.74805 0.74996 0.75412 0.75576 Beta virt. eigenvalues -- 0.76086 0.76224 0.76479 0.76826 0.77200 Beta virt. eigenvalues -- 0.77725 0.77953 0.78178 0.78438 0.78556 Beta virt. eigenvalues -- 0.78853 0.79067 0.79359 0.79799 0.80026 Beta virt. eigenvalues -- 0.80375 0.80620 0.81275 0.81580 0.82124 Beta virt. eigenvalues -- 0.82254 0.82454 0.83206 0.83440 0.83696 Beta virt. eigenvalues -- 0.83855 0.84263 0.84814 0.84956 0.85586 Beta virt. eigenvalues -- 0.86234 0.86372 0.86951 0.87408 0.87589 Beta virt. eigenvalues -- 0.87915 0.88684 0.89019 0.89207 0.89562 Beta virt. eigenvalues -- 0.89857 0.90073 0.90563 0.90781 0.91489 Beta virt. eigenvalues -- 0.91921 0.92209 0.92616 0.92845 0.93149 Beta virt. eigenvalues -- 0.93597 0.94142 0.94648 0.94875 0.95188 Beta virt. eigenvalues -- 0.95527 0.96132 0.96476 0.96774 0.97136 Beta virt. eigenvalues -- 0.97353 0.97489 0.97867 0.98451 0.98679 Beta virt. eigenvalues -- 0.98788 0.99114 0.99562 0.99761 1.00015 Beta virt. eigenvalues -- 1.00484 1.00734 1.01405 1.01788 1.01902 Beta virt. eigenvalues -- 1.02419 1.02730 1.03140 1.03522 1.03721 Beta virt. eigenvalues -- 1.04330 1.04572 1.05216 1.05823 1.06197 Beta virt. eigenvalues -- 1.06624 1.06820 1.07213 1.07651 1.07957 Beta virt. eigenvalues -- 1.08487 1.08854 1.09490 1.09795 1.10650 Beta virt. eigenvalues -- 1.11337 1.11524 1.11704 1.12296 1.12681 Beta virt. eigenvalues -- 1.13147 1.13327 1.13679 1.14409 1.14530 Beta virt. eigenvalues -- 1.14917 1.15393 1.15711 1.16058 1.16181 Beta virt. eigenvalues -- 1.16622 1.16726 1.17080 1.17437 1.17780 Beta virt. eigenvalues -- 1.18216 1.18264 1.18530 1.18894 1.19380 Beta virt. eigenvalues -- 1.19517 1.19733 1.20187 1.20632 1.20741 Beta virt. eigenvalues -- 1.21332 1.21517 1.21935 1.22132 1.22845 Beta virt. eigenvalues -- 1.23237 1.23848 1.24901 1.25058 1.25222 Beta virt. eigenvalues -- 1.25551 1.26035 1.26522 1.27091 1.27445 Beta virt. eigenvalues -- 1.27761 1.27844 1.28359 1.28718 1.28884 Beta virt. eigenvalues -- 1.29276 1.29601 1.29788 1.30156 1.30581 Beta virt. eigenvalues -- 1.30800 1.31348 1.31668 1.32178 1.32422 Beta virt. eigenvalues -- 1.32736 1.33292 1.33514 1.33937 1.34045 Beta virt. eigenvalues -- 1.34493 1.35296 1.35620 1.35933 1.36419 Beta virt. eigenvalues -- 1.36852 1.37373 1.37950 1.38357 1.38834 Beta virt. eigenvalues -- 1.39594 1.39722 1.40191 1.40759 1.41069 Beta virt. eigenvalues -- 1.41903 1.42141 1.42524 1.43058 1.43277 Beta virt. eigenvalues -- 1.43561 1.43765 1.44193 1.44886 1.45920 Beta virt. eigenvalues -- 1.46431 1.47092 1.47947 1.48180 1.49031 Beta virt. eigenvalues -- 1.49407 1.51199 1.51781 1.53406 1.53918 Beta virt. eigenvalues -- 1.54206 1.54337 1.54942 1.55669 1.58432 Beta virt. eigenvalues -- 1.58560 1.58872 1.59160 1.59704 1.59991 Beta virt. eigenvalues -- 1.60628 1.60854 1.61052 1.61948 1.62738 Beta virt. eigenvalues -- 1.63014 1.63339 1.64946 1.65497 1.65632 Beta virt. eigenvalues -- 1.66117 1.66567 1.67202 1.68123 1.68402 Beta virt. eigenvalues -- 1.68990 1.70655 1.71061 1.71292 1.71580 Beta virt. eigenvalues -- 1.71674 1.72520 1.73145 1.73791 1.74447 Beta virt. eigenvalues -- 1.74672 1.74881 1.75267 1.75535 1.75820 Beta virt. eigenvalues -- 1.76194 1.76499 1.76561 1.76921 1.77335 Beta virt. eigenvalues -- 1.78139 1.78725 1.78951 1.79521 1.79773 Beta virt. eigenvalues -- 1.80289 1.80944 1.81492 1.82676 1.83135 Beta virt. eigenvalues -- 1.83722 1.84117 1.84339 1.85252 1.85397 Beta virt. eigenvalues -- 1.85817 1.85966 1.86625 1.86739 1.86931 Beta virt. eigenvalues -- 1.87725 1.87917 1.88330 1.88743 1.88795 Beta virt. eigenvalues -- 1.89179 1.89586 1.90553 1.90823 1.91499 Beta virt. eigenvalues -- 1.91915 1.92379 1.93001 1.93368 1.94194 Beta virt. eigenvalues -- 1.94881 1.95503 1.96153 1.96831 1.97690 Beta virt. eigenvalues -- 1.98044 2.00095 2.00214 2.01083 2.01235 Beta virt. eigenvalues -- 2.01584 2.03316 2.05691 2.08040 2.09989 Beta virt. eigenvalues -- 2.10133 2.10757 2.11050 2.11293 2.11880 Beta virt. eigenvalues -- 2.12516 2.12611 2.13134 2.13169 2.13885 Beta virt. eigenvalues -- 2.14077 2.14162 2.14519 2.14556 2.14960 Beta virt. eigenvalues -- 2.15216 2.15601 2.15652 2.15972 2.16803 Beta virt. eigenvalues -- 2.17003 2.17503 2.18176 2.18855 2.19020 Beta virt. eigenvalues -- 2.19526 2.19869 2.20200 2.21003 2.21485 Beta virt. eigenvalues -- 2.22154 2.22392 2.22722 2.23151 2.23384 Beta virt. eigenvalues -- 2.24334 2.25021 2.25562 2.26158 2.26294 Beta virt. eigenvalues -- 2.26865 2.27004 2.27152 2.27179 2.27689 Beta virt. eigenvalues -- 2.27965 2.28458 2.28669 2.28880 2.29624 Beta virt. eigenvalues -- 2.29922 2.30444 2.31135 2.31624 2.32545 Beta virt. eigenvalues -- 2.33024 2.33417 2.33686 2.34145 2.35218 Beta virt. eigenvalues -- 2.35754 2.36206 2.36524 2.37187 2.37818 Beta virt. eigenvalues -- 2.38117 2.38211 2.39125 2.39615 2.39789 Beta virt. eigenvalues -- 2.40732 2.41373 2.41971 2.43418 2.46050 Beta virt. eigenvalues -- 2.46659 2.46935 2.47295 2.48220 2.48462 Beta virt. eigenvalues -- 2.48636 2.49809 2.49821 2.50223 2.50404 Beta virt. eigenvalues -- 2.50624 2.51331 2.51511 2.52093 2.52731 Beta virt. eigenvalues -- 2.53316 2.53404 2.53582 2.54355 2.54600 Beta virt. eigenvalues -- 2.54980 2.55998 2.56140 2.57145 2.58587 Beta virt. eigenvalues -- 2.59600 2.59815 2.60955 2.62222 2.63780 Beta virt. eigenvalues -- 2.64421 2.64999 2.65562 2.65884 2.66708 Beta virt. eigenvalues -- 2.67394 2.68065 2.68696 2.69594 2.69803 Beta virt. eigenvalues -- 2.70242 2.70759 2.72687 2.73058 2.73840 Beta virt. eigenvalues -- 2.74916 2.76597 2.77727 2.79023 2.79115 Beta virt. eigenvalues -- 2.79957 2.80099 2.80372 2.80795 2.81725 Beta virt. eigenvalues -- 2.82031 2.82347 2.83889 2.84838 2.85176 Beta virt. eigenvalues -- 2.85947 2.86078 2.86490 2.87364 2.88149 Beta virt. eigenvalues -- 2.88673 2.89560 2.89794 2.90819 2.91751 Beta virt. eigenvalues -- 2.92021 2.93891 2.94392 2.96117 2.96420 Beta virt. eigenvalues -- 2.97668 2.98214 2.98451 2.99627 3.00778 Beta virt. eigenvalues -- 3.01001 3.01735 3.02189 3.03245 3.03537 Beta virt. eigenvalues -- 3.04103 3.04263 3.05046 3.05472 3.05806 Beta virt. eigenvalues -- 3.06031 3.07308 3.07687 3.07871 3.08373 Beta virt. eigenvalues -- 3.08605 3.09058 3.09463 3.09898 3.10531 Beta virt. eigenvalues -- 3.10954 3.11298 3.11564 3.11988 3.12339 Beta virt. eigenvalues -- 3.13360 3.13962 3.14265 3.14752 3.15593 Beta virt. eigenvalues -- 3.15786 3.16532 3.16827 3.17278 3.17550 Beta virt. eigenvalues -- 3.18388 3.18676 3.19274 3.19424 3.20002 Beta virt. eigenvalues -- 3.20174 3.20379 3.20939 3.21510 3.21981 Beta virt. eigenvalues -- 3.22372 3.22959 3.23573 3.23792 3.24451 Beta virt. eigenvalues -- 3.25655 3.26298 3.26976 3.27259 3.27435 Beta virt. eigenvalues -- 3.27765 3.27995 3.28740 3.29026 3.29210 Beta virt. eigenvalues -- 3.29856 3.30156 3.30762 3.30954 3.31595 Beta virt. eigenvalues -- 3.31757 3.32404 3.33168 3.33504 3.34416 Beta virt. eigenvalues -- 3.34873 3.35243 3.35913 3.36086 3.36510 Beta virt. eigenvalues -- 3.36741 3.37195 3.37676 3.38097 3.38343 Beta virt. eigenvalues -- 3.38497 3.39046 3.39313 3.39982 3.40228 Beta virt. eigenvalues -- 3.40440 3.41004 3.41216 3.41593 3.41665 Beta virt. eigenvalues -- 3.41821 3.42214 3.42362 3.42801 3.42990 Beta virt. eigenvalues -- 3.43378 3.43496 3.44060 3.44582 3.44853 Beta virt. eigenvalues -- 3.44993 3.45420 3.45493 3.45960 3.46181 Beta virt. eigenvalues -- 3.46585 3.47571 3.47708 3.48000 3.48975 Beta virt. eigenvalues -- 3.49410 3.49982 3.51111 3.51301 3.51727 Beta virt. eigenvalues -- 3.52095 3.52868 3.53697 3.54114 3.54235 Beta virt. eigenvalues -- 3.54376 3.54876 3.55942 3.56332 3.56858 Beta virt. eigenvalues -- 3.57195 3.57756 3.58632 3.58673 3.58905 Beta virt. eigenvalues -- 3.59095 3.59803 3.60191 3.60528 3.61052 Beta virt. eigenvalues -- 3.61976 3.62455 3.62664 3.63512 3.64045 Beta virt. eigenvalues -- 3.64295 3.64891 3.65242 3.66094 3.66115 Beta virt. eigenvalues -- 3.66561 3.67628 3.68023 3.69190 3.70111 Beta virt. eigenvalues -- 3.70199 3.70767 3.71102 3.71647 3.71887 Beta virt. eigenvalues -- 3.72082 3.72468 3.72648 3.73406 3.74130 Beta virt. eigenvalues -- 3.74207 3.74831 3.75047 3.75695 3.75899 Beta virt. eigenvalues -- 3.76329 3.76838 3.77414 3.78656 3.79644 Beta virt. eigenvalues -- 3.79892 3.81032 3.82036 3.82602 3.83919 Beta virt. eigenvalues -- 3.84922 3.85136 3.86000 3.86129 3.86314 Beta virt. eigenvalues -- 3.86781 3.87535 3.88464 3.88850 3.89441 Beta virt. eigenvalues -- 3.89683 3.90774 3.93953 3.94542 3.95844 Beta virt. eigenvalues -- 3.97017 3.99443 3.99710 4.00601 4.01427 Beta virt. eigenvalues -- 4.01634 4.01925 4.02463 4.02981 4.04318 Beta virt. eigenvalues -- 4.05979 4.06383 4.06612 4.09145 4.09490 Beta virt. eigenvalues -- 4.09689 4.09892 4.10324 4.11239 4.11324 Beta virt. eigenvalues -- 4.11622 4.11770 4.11989 4.13265 4.13734 Beta virt. eigenvalues -- 4.13942 4.14465 4.14658 4.15546 4.16081 Beta virt. eigenvalues -- 4.16641 4.17198 4.18051 4.18666 4.19924 Beta virt. eigenvalues -- 4.20284 4.20581 4.20939 4.21362 4.21848 Beta virt. eigenvalues -- 4.22408 4.24369 4.25663 4.27522 4.28643 Beta virt. eigenvalues -- 4.28672 4.29714 4.30703 4.30921 4.41350 Beta virt. eigenvalues -- 4.42280 4.43501 4.44660 4.50734 4.51915 Beta virt. eigenvalues -- 4.52099 4.52177 4.60460 4.61244 4.61421 Beta virt. eigenvalues -- 4.62338 4.75854 4.76398 4.76984 4.77257 Beta virt. eigenvalues -- 4.77805 4.78537 4.79248 4.79782 5.16225 Beta virt. eigenvalues -- 5.17384 5.17630 5.18196 5.51056 7.25321 Beta virt. eigenvalues -- 7.29989 11.22447 11.23499 11.36361 13.92126 Beta virt. eigenvalues -- 13.94550 14.09804 14.14617 14.23110 14.25772 Beta virt. eigenvalues -- 23.40125 23.41087 23.41480 23.43699 23.74985 Beta virt. eigenvalues -- 23.75728 23.75890 23.76339 23.76528 23.77093 Beta virt. eigenvalues -- 23.77722 23.78012 23.83341 23.84249 23.84656 Beta virt. eigenvalues -- 23.85200 23.92602 23.93758 23.94064 23.94889 Beta virt. eigenvalues -- 23.97130 23.98323 23.99217 24.00256 24.00461 Beta virt. eigenvalues -- 24.00733 24.01309 24.01581 24.01819 24.02293 Beta virt. eigenvalues -- 24.03089 24.03236 24.10661 24.11977 24.12302 Beta virt. eigenvalues -- 24.13003 140.64714 163.10687 163.16932 Condensed to atoms (all electrons): Atomic-Atomic Spin Densities. Mulliken charges and spin densities: 1 2 1 P 0.120112 0.053115 2 P 0.203880 0.388723 3 Si -0.017345 1.395078 4 C -0.288222 0.038471 5 C 0.144452 0.001232 6 C -0.175089 0.002227 7 H 0.024821 0.000870 8 C 0.144818 -0.000796 9 C -0.179894 0.002455 10 H 0.023263 0.000187 11 C 0.140789 -0.008780 12 C -0.274923 0.001071 13 H 0.119867 -0.000032 14 H 0.071241 0.000064 15 H 0.111941 0.000047 16 C -0.253574 0.000096 17 H 0.097504 -0.000087 18 H 0.088844 0.000077 19 H 0.089190 0.000044 20 C -0.308315 0.026259 21 H 0.111033 -0.005199 22 H 0.077886 0.003314 23 H 0.129793 -0.002438 24 C -0.289811 0.015403 25 C 0.125147 0.013512 26 C -0.196880 -0.008041 27 H 0.022276 0.000769 28 C 0.177688 0.023174 29 C -0.218156 -0.007183 30 H 0.021235 0.000449 31 C 0.162832 0.020931 32 C -0.246547 0.004026 33 H 0.114796 -0.000632 34 H 0.073780 -0.000305 35 H 0.110666 0.000913 36 C -0.250824 -0.002021 37 H 0.094758 0.001266 38 H 0.091721 0.000496 39 H 0.089598 0.000338 40 C -0.250599 -0.000286 41 H 0.117947 0.002215 42 H 0.075805 0.000154 43 H 0.106777 -0.003882 44 C -0.268504 -0.009007 45 C 0.075692 0.003504 46 C -0.166350 -0.001452 47 H 0.029134 0.000586 48 C 0.140289 0.008134 49 C -0.169593 -0.001812 50 H 0.027935 0.001078 51 C 0.143277 0.010571 52 C -0.256469 0.015228 53 H 0.109829 -0.005070 54 H 0.084973 0.001122 55 H 0.104718 -0.008507 56 C -0.251717 -0.000719 57 H 0.100213 0.000396 58 H 0.093749 0.000334 59 H 0.088491 0.000078 60 C -0.286563 0.007936 61 H 0.120704 -0.001122 62 H 0.071670 0.001639 63 H 0.122189 -0.003349 64 C -0.181953 -0.028931 65 C 0.101380 0.014803 66 C -0.162738 -0.008384 67 H 0.027320 0.000501 68 C 0.138557 0.021479 69 C -0.163482 -0.006588 70 H 0.026623 0.000983 71 C 0.072950 0.027588 72 C -0.277876 0.005444 73 H 0.138794 -0.001812 74 H 0.068711 0.000665 75 H 0.107242 -0.002905 76 C -0.250946 -0.001752 77 H 0.098920 0.001283 78 H 0.089726 0.000264 79 H 0.093660 0.000396 80 C -0.275676 -0.001388 81 H 0.123909 0.000649 82 H 0.075367 -0.000146 83 H 0.101563 0.000989 84 P 0.000000 0.000000 85 P 0.000000 0.000000 86 Si 0.000000 0.000000 87 C 0.000000 0.000000 88 C 0.000000 0.000000 89 C 0.000000 0.000000 90 H 0.000000 0.000000 91 C 0.000000 0.000000 92 C 0.000000 0.000000 93 H 0.000000 0.000000 94 C 0.000000 0.000000 95 C 0.000000 0.000000 96 H 0.000000 0.000000 97 H 0.000000 0.000000 98 H 0.000000 0.000000 99 C 0.000000 0.000000 100 H 0.000000 0.000000 101 H 0.000000 0.000000 102 H 0.000000 0.000000 103 C 0.000000 0.000000 104 H 0.000000 0.000000 105 H 0.000000 0.000000 106 H 0.000000 0.000000 107 C 0.000000 0.000000 108 C 0.000000 0.000000 109 C 0.000000 0.000000 110 H 0.000000 0.000000 111 C 0.000000 0.000000 112 C 0.000000 0.000000 113 H 0.000000 0.000000 114 C 0.000000 0.000000 115 C 0.000000 0.000000 116 H 0.000000 0.000000 117 H 0.000000 0.000000 118 H 0.000000 0.000000 119 C 0.000000 0.000000 120 H 0.000000 0.000000 121 H 0.000000 0.000000 122 H 0.000000 0.000000 123 C 0.000000 0.000000 124 H 0.000000 0.000000 125 H 0.000000 0.000000 126 H 0.000000 0.000000 127 C 0.000000 0.000000 128 C 0.000000 0.000000 129 C 0.000000 0.000000 130 H 0.000000 0.000000 131 C 0.000000 0.000000 132 C 0.000000 0.000000 133 H 0.000000 0.000000 134 C 0.000000 0.000000 135 C 0.000000 0.000000 136 H 0.000000 0.000000 137 H 0.000000 0.000000 138 H 0.000000 0.000000 139 C 0.000000 0.000000 140 H 0.000000 0.000000 141 H 0.000000 0.000000 142 H 0.000000 0.000000 143 C 0.000000 0.000000 144 H 0.000000 0.000000 145 H 0.000000 0.000000 146 H 0.000000 0.000000 147 C 0.000000 0.000000 148 C 0.000000 0.000000 149 C 0.000000 0.000000 150 H 0.000000 0.000000 151 C 0.000000 0.000000 152 C 0.000000 0.000000 153 H 0.000000 0.000000 154 C 0.000000 0.000000 155 C 0.000000 0.000000 156 H 0.000000 0.000000 157 H 0.000000 0.000000 158 H 0.000000 0.000000 159 C 0.000000 0.000000 160 H 0.000000 0.000000 161 H 0.000000 0.000000 162 H 0.000000 0.000000 163 C 0.000000 0.000000 164 H 0.000000 0.000000 165 H 0.000000 0.000000 166 H 0.000000 0.000000 Sum of Mulliken charges = -0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 P 0.120112 0.053115 2 P 0.203880 0.388723 3 Si -0.017345 1.395078 4 C -0.288222 0.038471 5 C 0.144452 0.001232 6 C -0.150268 0.003096 8 C 0.144818 -0.000796 9 C -0.156631 0.002641 11 C 0.140789 -0.008780 12 C 0.028126 0.001150 16 C 0.021964 0.000130 20 C 0.010395 0.021936 24 C -0.289811 0.015403 25 C 0.125147 0.013512 26 C -0.174604 -0.007272 28 C 0.177688 0.023174 29 C -0.196921 -0.006734 31 C 0.162832 0.020931 32 C 0.052695 0.004002 36 C 0.025253 0.000079 40 C 0.049929 -0.001799 44 C -0.268504 -0.009007 45 C 0.075692 0.003504 46 C -0.137215 -0.000866 48 C 0.140289 0.008134 49 C -0.141658 -0.000734 51 C 0.143277 0.010571 52 C 0.043051 0.002773 56 C 0.030736 0.000088 60 C 0.028001 0.005104 64 C -0.181953 -0.028931 65 C 0.101380 0.014803 66 C -0.135418 -0.007883 68 C 0.138557 0.021479 69 C -0.136860 -0.005605 71 C 0.072950 0.027588 72 C 0.036871 0.001392 76 C 0.031360 0.000191 80 C 0.025163 0.000104 84 P 0.000000 0.000000 85 P 0.000000 0.000000 86 Si 0.000000 0.000000 87 C 0.000000 0.000000 88 C 0.000000 0.000000 89 C 0.000000 0.000000 91 C 0.000000 0.000000 92 C 0.000000 0.000000 94 C 0.000000 0.000000 95 C 0.000000 0.000000 99 C 0.000000 0.000000 103 C 0.000000 0.000000 107 C 0.000000 0.000000 108 C 0.000000 0.000000 109 C 0.000000 0.000000 111 C 0.000000 0.000000 112 C 0.000000 0.000000 114 C 0.000000 0.000000 115 C 0.000000 0.000000 119 C 0.000000 0.000000 123 C 0.000000 0.000000 127 C 0.000000 0.000000 128 C 0.000000 0.000000 129 C 0.000000 0.000000 131 C 0.000000 0.000000 132 C 0.000000 0.000000 134 C 0.000000 0.000000 135 C 0.000000 0.000000 139 C 0.000000 0.000000 143 C 0.000000 0.000000 147 C 0.000000 0.000000 148 C 0.000000 0.000000 149 C 0.000000 0.000000 151 C 0.000000 0.000000 152 C 0.000000 0.000000 154 C 0.000000 0.000000 155 C 0.000000 0.000000 159 C 0.000000 0.000000 163 C 0.000000 0.000000 Mulliken charges and spin densities condensed to fragments: 1 -0.000000 2.000000 2 0.000000 0.000000 Electronic spatial extent (au): = 32167.3994 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2768 Y= 2.6584 Z= -0.8236 Tot= 3.0620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -243.7502 YY= -245.4190 ZZ= -239.3789 XY= 1.5415 XZ= -5.0953 YZ= 1.9152 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9008 YY= -2.5696 ZZ= 3.4704 XY= 1.5415 XZ= -5.0953 YZ= 1.9152 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2044.7435 YYY= -819.4226 ZZZ= -138.1180 XYY= -687.4251 XXY= -279.7480 XXZ= -77.2794 XZZ= -660.9458 YZZ= -263.2378 YYZ= -27.2343 XYZ= -5.3487 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18672.6507 YYYY= -14642.2059 ZZZZ= -10407.3370 XXXY= 319.9515 XXXZ= -143.8615 YYYX= 213.1803 YYYZ= 980.5049 ZZZX= -134.7698 ZZZY= 980.1146 XXYY= -5285.2482 XXZZ= -4765.7177 YYZZ= -4179.7747 XXYZ= 220.1496 YYXZ= 9.3880 ZZXY= 219.6875 N-N= 5.172112171704D+03 E-N=-1.590356789669D+04 KE= 2.362419052513D+03 Leave Link 601 at Mon Aug 1 21:25:55 2016, MaxMem= 2147483648 cpu: 10.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l122.exe) CPIOFr: IOpCl= 1 IRwI=-1 IRwCP= 731 ICalc= 3 LCPTot= 8575252 Len1MO= 28132176 IndFrg= 121103956 Counterpoise: doing MCBS calculation for fragment 2 Leave Link 122 at Mon Aug 1 21:25:57 2016, MaxMem= 2147483648 cpu: 5.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 153 alpha electrons 151 beta electrons nuclear repulsion energy 5271.5895330890 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 166 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1956217577 Hartrees. Nuclear repulsion after empirical dispersion term = 5271.3939113313 Hartrees. No density basis found on file 718. Leave Link 301 at Mon Aug 1 21:25:57 2016, MaxMem= 2147483648 cpu: 0.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.44D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1120 1121 1122 1125 1125 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Mon Aug 1 21:26:10 2016, MaxMem= 2147483648 cpu: 50.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 1 21:26:11 2016, MaxMem= 2147483648 cpu: 3.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.52894845560 JPrj=0 DoOrth=F DoCkMO=F. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Leave Link 401 at Mon Aug 1 21:26:39 2016, MaxMem= 2147483648 cpu: 113.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4823687 IEndB= 4823687 NGot= 2147483648 MDV= 2144273034 LenX= 2144273034 LenY= 2142676602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2368.60225791767 DIIS: error= 1.71D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2368.60225791767 IErMin= 1 ErrMin= 1.71D-02 ErrMax= 1.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D+00 BMatP= 4.70D+00 IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.152 Goal= None Shift= 0.000 Gap= -0.021 Goal= None Shift= 0.000 GapD= -0.021 DampG=0.250 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=4.97D-03 MaxDP=1.32D+00 OVMax= 7.12D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.24D-03 CP: 9.90D-01 E= -2368.70767483746 Delta-E= -0.105416919791 Rises=F Damp=T DIIS: error= 7.69D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2368.70767483746 IErMin= 2 ErrMin= 7.69D-03 ErrMax= 7.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D+00 BMatP= 4.70D+00 IDIUse=3 WtCom= 9.23D-01 WtEn= 7.69D-02 Coeff-Com: -0.139D+00 0.114D+01 Coeff-En: 0.436D+00 0.564D+00 Coeff: -0.945D-01 0.109D+01 Gap= -0.025 Goal= None Shift= 0.000 Gap= -0.001 Goal= None Shift= 0.000 RMSDP=3.33D-03 MaxDP=4.53D-01 DE=-1.05D-01 OVMax= 9.66D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 3.19D-03 CP: 9.31D-01 2.75D-01 E= -2362.47230858755 Delta-E= 6.235366249911 Rises=F Damp=F DIIS: error= 4.27D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2368.70767483746 IErMin= 2 ErrMin= 7.69D-03 ErrMax= 4.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D+01 BMatP= 1.07D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 14 forward-backward iterations Coeff-En: 0.296D+00 0.641D+00 0.629D-01 Coeff: 0.296D+00 0.641D+00 0.629D-01 Gap= -0.009 Goal= None Shift= 0.000 Gap= -0.025 Goal= None Shift= 0.000 RMSDP=3.13D-03 MaxDP=4.52D-01 DE= 6.24D+00 OVMax= 9.25D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 1.29D-03 CP: 9.59D-01 5.11D-01 1.13D-01 E= -2369.33269613839 Delta-E= -6.860387550832 Rises=F Damp=F DIIS: error= 1.16D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.33269613839 IErMin= 2 ErrMin= 7.69D-03 ErrMax= 1.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D+00 BMatP= 1.07D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.317D+00 0.286D-02 0.330D-03 0.679D+00 Coeff: 0.317D+00 0.286D-02 0.330D-03 0.679D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.008 Goal= None Shift= 0.000 RMSDP=9.51D-04 MaxDP=8.55D-02 DE=-6.86D+00 OVMax= 5.55D-01 Cycle 5 Pass 0 IDiag 1: RMSU= 6.16D-04 CP: 9.78D-01 2.57D-01 6.44D-02 5.13D-01 E= -2369.72604946734 Delta-E= -0.393353328957 Rises=F Damp=F DIIS: error= 7.74D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.72604946734 IErMin= 2 ErrMin= 7.69D-03 ErrMax= 7.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-01 BMatP= 1.07D+00 IDIUse=3 WtCom= 9.23D-01 WtEn= 7.74D-02 Coeff-Com: 0.181D+00 0.946D-02 0.408D-02 0.420D+00 0.386D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.221D+00 0.779D+00 Coeff: 0.167D+00 0.873D-02 0.377D-02 0.404D+00 0.416D+00 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=6.70D-04 MaxDP=1.08D-01 DE=-3.93D-01 OVMax= 6.14D-01 Cycle 6 Pass 0 IDiag 1: RMSU= 3.81D-04 CP: 9.74D-01 3.12D-01 6.91D-02 6.78D-01 1.82D-01 E= -2369.80952267667 Delta-E= -0.083473209329 Rises=F Damp=F DIIS: error= 4.80D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.80952267667 IErMin= 6 ErrMin= 4.80D-03 ErrMax= 4.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-01 BMatP= 4.71D-01 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.80D-02 Coeff-Com: 0.618D-01-0.160D-01 0.968D-02 0.215D+00 0.382D+00 0.348D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.348D+00 0.652D+00 Coeff: 0.588D-01-0.152D-01 0.922D-02 0.204D+00 0.380D+00 0.363D+00 Gap= 0.077 Goal= None Shift= 0.000 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=3.58D-04 MaxDP=7.67D-02 DE=-8.35D-02 OVMax= 2.77D-01 Cycle 7 Pass 0 IDiag 1: RMSU= 2.08D-04 CP: 9.75D-01 3.06D-01 7.36D-02 6.39D-01 4.59D-01 CP: 3.94D-01 E= -2369.87254053542 Delta-E= -0.063017858752 Rises=F Damp=F DIIS: error= 2.92D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.87254053542 IErMin= 7 ErrMin= 2.92D-03 ErrMax= 2.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-02 BMatP= 2.07D-01 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.92D-02 Coeff-Com: 0.202D-01-0.163D-01 0.719D-02 0.940D-01 0.230D+00 0.278D+00 Coeff-Com: 0.387D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.132D+00 Coeff-En: 0.868D+00 Coeff: 0.196D-01-0.158D-01 0.698D-02 0.913D-01 0.223D+00 0.274D+00 Coeff: 0.401D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=2.51D-02 DE=-6.30D-02 OVMax= 8.33D-02 Cycle 8 Pass 0 IDiag 1: RMSU= 9.91D-05 CP: 9.74D-01 3.06D-01 7.43D-02 6.51D-01 4.39D-01 CP: 5.26D-01 6.23D-01 E= -2369.88001898339 Delta-E= -0.007478447968 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.88001898339 IErMin= 8 ErrMin= 1.03D-03 ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-03 BMatP= 3.07D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: 0.106D-01-0.191D-01 0.126D-02 0.170D-01 0.553D-01 0.774D-01 Coeff-Com: 0.314D+00 0.543D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.247D+00 0.753D+00 Coeff: 0.105D-01-0.189D-01 0.125D-02 0.169D-01 0.547D-01 0.766D-01 Coeff: 0.314D+00 0.545D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.024 Goal= None Shift= 0.000 RMSDP=6.51D-05 MaxDP=1.04D-02 DE=-7.48D-03 OVMax= 4.05D-02 Cycle 9 Pass 0 IDiag 1: RMSU= 4.12D-05 CP: 9.75D-01 3.02D-01 7.53D-02 6.43D-01 4.59D-01 CP: 4.84D-01 7.82D-01 7.01D-01 E= -2369.88170525424 Delta-E= -0.001686270844 Rises=F Damp=F DIIS: error= 8.09D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.88170525424 IErMin= 9 ErrMin= 8.09D-04 ErrMax= 8.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-03 BMatP= 6.85D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.09D-03 Coeff-Com: 0.529D-02-0.111D-01 0.102D-02-0.141D-02 0.621D-02 0.151D-01 Coeff-Com: 0.178D+00 0.433D+00 0.374D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.225D+00 0.775D+00 Coeff: 0.525D-02-0.110D-01 0.101D-02-0.140D-02 0.616D-02 0.150D-01 Coeff: 0.177D+00 0.431D+00 0.377D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.025 Goal= None Shift= 0.000 RMSDP=2.33D-05 MaxDP=2.81D-03 DE=-1.69D-03 OVMax= 1.30D-02 Cycle 10 Pass 0 IDiag 1: RMSU= 1.82D-05 CP: 9.75D-01 3.02D-01 7.57D-02 6.44D-01 4.52D-01 CP: 4.96D-01 7.74D-01 7.98D-01 7.95D-01 E= -2369.88231217461 Delta-E= -0.000606920377 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.88231217461 IErMin=10 ErrMin= 1.56D-04 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 2.27D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: 0.429D-02-0.651D-02 0.145D-03-0.183D-02-0.798D-02-0.605D-02 Coeff-Com: 0.282D-01 0.134D+00 0.214D+00 0.642D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.159D-01 0.984D+00 Coeff: 0.429D-02-0.650D-02 0.145D-03-0.183D-02-0.796D-02-0.604D-02 Coeff: 0.281D-01 0.133D+00 0.214D+00 0.643D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=2.09D-03 DE=-6.07D-04 OVMax= 7.56D-03 Cycle 11 Pass 0 IDiag 1: RMSU= 1.03D-05 CP: 9.75D-01 3.01D-01 7.57D-02 6.42D-01 4.52D-01 CP: 4.91D-01 7.93D-01 8.00D-01 9.26D-01 1.03D+00 E= -2369.88235128076 Delta-E= -0.000039106142 Rises=F Damp=F DIIS: error= 8.56D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2369.88235128076 IErMin=11 ErrMin= 8.56D-05 ErrMax= 8.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-05 BMatP= 1.63D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-02-0.242D-02 0.162D-03-0.941D-03-0.660D-02-0.530D-02 Coeff-Com: -0.203D-01 0.611D-02 0.637D-01 0.458D+00 0.506D+00 Coeff: 0.205D-02-0.242D-02 0.162D-03-0.941D-03-0.660D-02-0.530D-02 Coeff: -0.203D-01 0.611D-02 0.637D-01 0.458D+00 0.506D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=8.43D-06 MaxDP=1.22D-03 DE=-3.91D-05 OVMax= 3.57D-03 Cycle 12 Pass 0 IDiag 1: RMSU= 6.21D-06 CP: 9.75D-01 3.01D-01 7.57D-02 6.42D-01 4.48D-01 CP: 4.96D-01 7.92D-01 8.26D-01 9.60D-01 1.21D+00 CP: 1.15D+00 E= -2369.88237131630 Delta-E= -0.000020035539 Rises=F Damp=F DIIS: error= 4.24D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2369.88237131630 IErMin=12 ErrMin= 4.24D-05 ErrMax= 4.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 6.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.748D-03-0.798D-03 0.956D-04-0.128D-03-0.266D-02-0.155D-02 Coeff-Com: -0.213D-01-0.255D-01-0.132D-01 0.137D+00 0.316D+00 0.611D+00 Coeff: 0.748D-03-0.798D-03 0.956D-04-0.128D-03-0.266D-02-0.155D-02 Coeff: -0.213D-01-0.255D-01-0.132D-01 0.137D+00 0.316D+00 0.611D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=7.66D-06 MaxDP=5.59D-04 DE=-2.00D-05 OVMax= 1.82D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 13 Pass 1 IDiag 1: E= -2369.88150183060 Delta-E= 0.000869485691 Rises=F Damp=F DIIS: error= 3.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.88150183060 IErMin= 1 ErrMin= 3.79D-04 ErrMax= 3.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-04 BMatP= 7.20D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=7.66D-06 MaxDP=5.59D-04 DE= 8.69D-04 OVMax= 2.97D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 4.41D-04 CP: 9.92D-01 E= -2369.88166448990 Delta-E= -0.000162659297 Rises=F Damp=F DIIS: error= 6.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.88166448990 IErMin= 2 ErrMin= 6.38D-05 ErrMax= 6.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-05 BMatP= 7.20D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.531D-01 0.947D+00 Coeff: 0.531D-01 0.947D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=2.05D-03 DE=-1.63D-04 OVMax= 8.20D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 9.92D-01 1.00D+00 E= -2369.88159484943 Delta-E= 0.000069640467 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.88166448990 IErMin= 2 ErrMin= 6.38D-05 ErrMax= 1.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-04 BMatP= 3.09D-05 IDIUse=3 WtCom= 4.22D-01 WtEn= 5.78D-01 Coeff-Com: 0.138D-02 0.743D+00 0.255D+00 Coeff-En: 0.000D+00 0.823D+00 0.177D+00 Coeff: 0.584D-03 0.789D+00 0.210D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=7.36D-06 MaxDP=1.36D-03 DE= 6.96D-05 OVMax= 5.85D-03 Cycle 16 Pass 1 IDiag 1: RMSU= 1.80D-06 CP: 9.92D-01 1.00D+00 3.51D-01 E= -2369.88167096242 Delta-E= -0.000076112982 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.88167096242 IErMin= 4 ErrMin= 3.73D-05 ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 3.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-03 0.535D+00 0.129D+00 0.337D+00 Coeff: -0.572D-03 0.535D+00 0.129D+00 0.337D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=1.26D-04 DE=-7.61D-05 OVMax= 4.51D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 9.22D-07 CP: 9.92D-01 1.00D+00 2.81D-01 6.12D-01 E= -2369.88167391627 Delta-E= -0.000002953854 Rises=F Damp=F DIIS: error= 7.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.88167391627 IErMin= 5 ErrMin= 7.36D-06 ErrMax= 7.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-07 BMatP= 1.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-03 0.347D+00 0.755D-01 0.264D+00 0.315D+00 Coeff: -0.532D-03 0.347D+00 0.755D-01 0.264D+00 0.315D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=4.57D-07 MaxDP=8.81D-05 DE=-2.95D-06 OVMax= 3.47D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 3.27D-07 CP: 9.92D-01 1.00D+00 2.62D-01 6.77D-01 7.65D-01 E= -2369.88167404767 Delta-E= -0.000000131397 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.88167404767 IErMin= 6 ErrMin= 2.33D-06 ErrMax= 2.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-08 BMatP= 4.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-03 0.809D-01 0.112D-01 0.929D-01 0.204D+00 0.611D+00 Coeff: -0.183D-03 0.809D-01 0.112D-01 0.929D-01 0.204D+00 0.611D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=4.21D-05 DE=-1.31D-07 OVMax= 1.27D-04 Cycle 19 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 9.92D-01 1.00D+00 2.70D-01 6.73D-01 8.51D-01 CP: 8.33D-01 E= -2369.88167405422 Delta-E= -0.000000006550 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.88167405422 IErMin= 7 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 3.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-04-0.108D-01-0.823D-02 0.181D-01 0.668D-01 0.471D+00 Coeff-Com: 0.463D+00 Coeff: -0.308D-04-0.108D-01-0.823D-02 0.181D-01 0.668D-01 0.471D+00 Coeff: 0.463D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=9.82D-08 MaxDP=1.39D-05 DE=-6.55D-09 OVMax= 5.28D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 7.60D-08 CP: 9.92D-01 1.00D+00 2.67D-01 6.99D-01 8.48D-01 CP: 8.85D-01 8.71D-01 E= -2369.88167405901 Delta-E= -0.000000004790 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.88167405901 IErMin= 8 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-09 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-04-0.325D-01-0.108D-01-0.101D-01-0.953D-02 0.235D+00 Coeff-Com: 0.369D+00 0.459D+00 Coeff: 0.260D-04-0.325D-01-0.108D-01-0.101D-01-0.953D-02 0.235D+00 Coeff: 0.369D+00 0.459D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=4.94D-08 MaxDP=9.24D-06 DE=-4.79D-09 OVMax= 2.01D-05 Cycle 21 Pass 1 IDiag 1: RMSU= 4.21D-08 CP: 9.92D-01 1.00D+00 2.67D-01 7.03D-01 8.60D-01 CP: 9.21D-01 1.00D+00 9.14D-01 E= -2369.88167406043 Delta-E= -0.000000001421 Rises=F Damp=F DIIS: error= 4.37D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.88167406043 IErMin= 9 ErrMin= 4.37D-07 ErrMax= 4.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-10 BMatP= 4.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-04-0.207D-01-0.561D-02-0.129D-01-0.330D-01 0.291D-01 Coeff-Com: 0.105D+00 0.329D+00 0.608D+00 Coeff: 0.281D-04-0.207D-01-0.561D-02-0.129D-01-0.330D-01 0.291D-01 Coeff: 0.105D+00 0.329D+00 0.608D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=4.16D-06 DE=-1.42D-09 OVMax= 1.07D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 9.92D-01 1.00D+00 2.67D-01 7.06D-01 8.65D-01 CP: 9.43D-01 1.07D+00 1.11D+00 1.03D+00 E= -2369.88167406073 Delta-E= -0.000000000305 Rises=F Damp=F DIIS: error= 3.46D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.88167406073 IErMin=10 ErrMin= 3.46D-07 ErrMax= 3.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-10 BMatP= 8.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-04-0.653D-02-0.136D-02-0.655D-02-0.228D-01-0.398D-01 Coeff-Com: -0.263D-01 0.115D+00 0.433D+00 0.555D+00 Coeff: 0.138D-04-0.653D-02-0.136D-02-0.655D-02-0.228D-01-0.398D-01 Coeff: -0.263D-01 0.115D+00 0.433D+00 0.555D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=2.19D-06 DE=-3.05D-10 OVMax= 5.00D-06 Cycle 23 Pass 1 IDiag 1: RMSU= 9.81D-09 CP: 9.92D-01 1.00D+00 2.66D-01 7.08D-01 8.66D-01 CP: 9.51D-01 1.10D+00 1.17D+00 1.16D+00 1.03D+00 E= -2369.88167406086 Delta-E= -0.000000000123 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2369.88167406086 IErMin=11 ErrMin= 2.39D-07 ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-11 BMatP= 2.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-05 0.101D-02 0.513D-03-0.104D-02-0.815D-02-0.372D-01 Coeff-Com: -0.505D-01-0.475D-02 0.163D+00 0.443D+00 0.493D+00 Coeff: 0.266D-05 0.101D-02 0.513D-03-0.104D-02-0.815D-02-0.372D-01 Coeff: -0.505D-01-0.475D-02 0.163D+00 0.443D+00 0.493D+00 Gap= 0.066 Goal= None Shift= 0.000 Gap= 0.026 Goal= None Shift= 0.000 RMSDP=6.99D-09 MaxDP=9.26D-07 DE=-1.23D-10 OVMax= 3.27D-06 SCF Done: E(UB97D) = -2369.88167406 A.U. after 23 cycles NFock= 23 Conv=0.70D-08 -V/T= 2.0031 = 0.0000 = 0.0000 = 1.0000 = 2.0109 S= 1.0036 = 0.000000000000E+00 KE= 2.362553858134D+03 PE=-1.610229504510D+04 EE= 6.098465601575D+03 Annihilation of the first spin contaminant: S**2 before annihilation 2.0109, after 2.0001 Leave Link 502 at Mon Aug 1 22:00:29 2016, MaxMem= 2147483648 cpu: 8079.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. Hyperfine terms turned off by default for NAtoms > 100. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 3-A. Alpha occ. eigenvalues -- -76.26901 -76.25072 -65.36514 -9.91318 -9.91232 Alpha occ. eigenvalues -- -9.91190 -9.91102 -9.91048 -9.90998 -9.90790 Alpha occ. eigenvalues -- -9.90704 -9.90492 -9.90477 -9.90460 -9.90450 Alpha occ. eigenvalues -- -9.90392 -9.90365 -9.90117 -9.89985 -9.89954 Alpha occ. eigenvalues -- -9.89727 -9.89321 -9.89306 -9.89223 -9.89202 Alpha occ. eigenvalues -- -9.89169 -9.89101 -9.89095 -9.89076 -9.88949 Alpha occ. eigenvalues -- -9.88929 -9.88773 -9.88627 -9.88582 -9.88556 Alpha occ. eigenvalues -- -9.88421 -9.88414 -9.88379 -9.88126 -6.34116 Alpha occ. eigenvalues -- -6.32389 -5.07123 -4.56545 -4.56514 -4.56210 Alpha occ. eigenvalues -- -4.54833 -4.54794 -4.54334 -3.48927 -3.48764 Alpha occ. eigenvalues -- -3.48673 -0.78765 -0.78370 -0.78100 -0.77673 Alpha occ. eigenvalues -- -0.71747 -0.71305 -0.71070 -0.70936 -0.70746 Alpha occ. eigenvalues -- -0.70557 -0.70328 -0.70036 -0.63837 -0.63556 Alpha occ. eigenvalues -- -0.63232 -0.63067 -0.62881 -0.62571 -0.61516 Alpha occ. eigenvalues -- -0.61303 -0.60995 -0.60900 -0.60563 -0.60363 Alpha occ. eigenvalues -- -0.56113 -0.54609 -0.51718 -0.51535 -0.51145 Alpha occ. eigenvalues -- -0.51104 -0.50880 -0.50521 -0.49730 -0.48519 Alpha occ. eigenvalues -- -0.44491 -0.43831 -0.43230 -0.43163 -0.42770 Alpha occ. eigenvalues -- -0.42320 -0.42092 -0.40680 -0.39319 -0.38773 Alpha occ. eigenvalues -- -0.38226 -0.38064 -0.37992 -0.37805 -0.37532 Alpha occ. eigenvalues -- -0.37505 -0.37217 -0.37023 -0.36774 -0.36724 Alpha occ. eigenvalues -- -0.36608 -0.36336 -0.36324 -0.36039 -0.35613 Alpha occ. eigenvalues -- -0.35515 -0.35509 -0.35291 -0.35224 -0.34981 Alpha occ. eigenvalues -- -0.34889 -0.34813 -0.34732 -0.34670 -0.34508 Alpha occ. eigenvalues -- -0.34242 -0.34160 -0.33675 -0.32983 -0.32312 Alpha occ. eigenvalues -- -0.31843 -0.31764 -0.31634 -0.31392 -0.30507 Alpha occ. eigenvalues -- -0.30212 -0.29567 -0.29504 -0.29342 -0.29068 Alpha occ. eigenvalues -- -0.28974 -0.28878 -0.28371 -0.27892 -0.27490 Alpha occ. eigenvalues -- -0.26757 -0.24036 -0.22219 -0.21435 -0.21133 Alpha occ. eigenvalues -- -0.20949 -0.20748 -0.20424 -0.20278 -0.19888 Alpha occ. eigenvalues -- -0.17576 -0.17308 -0.11861 Alpha virt. eigenvalues -- -0.05230 -0.04177 -0.03857 -0.03758 -0.03083 Alpha virt. eigenvalues -- -0.02722 -0.02296 -0.02097 -0.00820 0.00652 Alpha virt. eigenvalues -- 0.01991 0.03006 0.03357 0.03837 0.03922 Alpha virt. eigenvalues -- 0.04313 0.04691 0.05089 0.05343 0.05587 Alpha virt. eigenvalues -- 0.05782 0.06025 0.06314 0.06391 0.06678 Alpha virt. eigenvalues -- 0.06949 0.07365 0.07696 0.07791 0.08083 Alpha virt. eigenvalues -- 0.08415 0.08537 0.08924 0.08991 0.09344 Alpha virt. eigenvalues -- 0.09811 0.10137 0.10329 0.10651 0.10803 Alpha virt. eigenvalues -- 0.11129 0.11394 0.11744 0.11912 0.12152 Alpha virt. eigenvalues -- 0.12459 0.12533 0.12780 0.12932 0.13086 Alpha virt. eigenvalues -- 0.13353 0.13708 0.13813 0.14287 0.14418 Alpha virt. eigenvalues -- 0.14646 0.14849 0.15724 0.16102 0.16439 Alpha virt. eigenvalues -- 0.16642 0.17083 0.17408 0.18067 0.18346 Alpha virt. eigenvalues -- 0.18574 0.18866 0.19036 0.19737 0.19945 Alpha virt. eigenvalues -- 0.20054 0.20382 0.20745 0.20922 0.21179 Alpha virt. eigenvalues -- 0.21535 0.21714 0.22071 0.22687 0.22934 Alpha virt. eigenvalues -- 0.23706 0.23895 0.24168 0.24613 0.24668 Alpha virt. eigenvalues -- 0.25063 0.25425 0.25747 0.26082 0.26461 Alpha virt. eigenvalues -- 0.26691 0.26953 0.27272 0.27378 0.27802 Alpha virt. eigenvalues -- 0.27990 0.28175 0.28256 0.28411 0.28600 Alpha virt. eigenvalues -- 0.28838 0.28946 0.29254 0.29325 0.29571 Alpha virt. eigenvalues -- 0.29941 0.30086 0.30221 0.30435 0.30668 Alpha virt. eigenvalues -- 0.30822 0.30963 0.31307 0.31527 0.31648 Alpha virt. eigenvalues -- 0.32243 0.32385 0.32613 0.32932 0.33301 Alpha virt. eigenvalues -- 0.33538 0.34113 0.34381 0.34833 0.35401 Alpha virt. eigenvalues -- 0.35527 0.35903 0.36077 0.36738 0.37046 Alpha virt. eigenvalues -- 0.37420 0.37515 0.38059 0.38535 0.39065 Alpha virt. eigenvalues -- 0.39294 0.39632 0.39709 0.40199 0.40345 Alpha virt. eigenvalues -- 0.40499 0.40839 0.41236 0.41268 0.41656 Alpha virt. eigenvalues -- 0.41889 0.41958 0.42542 0.42760 0.43170 Alpha virt. eigenvalues -- 0.43359 0.43678 0.43949 0.44250 0.44468 Alpha virt. eigenvalues -- 0.44818 0.44974 0.45264 0.45735 0.45794 Alpha virt. eigenvalues -- 0.46151 0.46278 0.47014 0.47115 0.47186 Alpha virt. eigenvalues -- 0.47446 0.47736 0.48064 0.48496 0.48781 Alpha virt. eigenvalues -- 0.49025 0.49233 0.49576 0.49773 0.50105 Alpha virt. eigenvalues -- 0.50374 0.50784 0.50909 0.51059 0.51119 Alpha virt. eigenvalues -- 0.51553 0.51642 0.51777 0.51980 0.52107 Alpha virt. eigenvalues -- 0.52453 0.52587 0.52750 0.52837 0.53125 Alpha virt. eigenvalues -- 0.53516 0.53633 0.53914 0.54222 0.54404 Alpha virt. eigenvalues -- 0.54638 0.54737 0.54983 0.55362 0.55531 Alpha virt. eigenvalues -- 0.55721 0.55751 0.55968 0.56197 0.56389 Alpha virt. eigenvalues -- 0.56497 0.56800 0.57138 0.57297 0.57407 Alpha virt. eigenvalues -- 0.57652 0.58004 0.58150 0.58515 0.58800 Alpha virt. eigenvalues -- 0.59145 0.59328 0.59438 0.59789 0.59893 Alpha virt. eigenvalues -- 0.60415 0.60536 0.60785 0.60986 0.61107 Alpha virt. eigenvalues -- 0.61355 0.61481 0.61718 0.62199 0.62538 Alpha virt. eigenvalues -- 0.62836 0.62937 0.63243 0.63286 0.63963 Alpha virt. eigenvalues -- 0.64094 0.64474 0.64841 0.65006 0.65416 Alpha virt. eigenvalues -- 0.65547 0.66065 0.66472 0.66942 0.66985 Alpha virt. eigenvalues -- 0.67359 0.67513 0.67836 0.68340 0.68574 Alpha virt. eigenvalues -- 0.68633 0.68915 0.69336 0.69644 0.70392 Alpha virt. eigenvalues -- 0.70810 0.70863 0.70933 0.71019 0.71221 Alpha virt. eigenvalues -- 0.71563 0.72151 0.72356 0.72693 0.73328 Alpha virt. eigenvalues -- 0.73549 0.73984 0.74070 0.74393 0.75219 Alpha virt. eigenvalues -- 0.75438 0.75704 0.75947 0.76345 0.76494 Alpha virt. eigenvalues -- 0.76666 0.77145 0.77430 0.77577 0.77787 Alpha virt. eigenvalues -- 0.78409 0.78607 0.78937 0.79087 0.79349 Alpha virt. eigenvalues -- 0.79614 0.80544 0.80686 0.80964 0.81216 Alpha virt. eigenvalues -- 0.81663 0.81881 0.82158 0.82385 0.82821 Alpha virt. eigenvalues -- 0.83381 0.83561 0.83919 0.84758 0.85057 Alpha virt. eigenvalues -- 0.85657 0.86094 0.86385 0.86547 0.86862 Alpha virt. eigenvalues -- 0.87226 0.88106 0.88653 0.89044 0.89290 Alpha virt. eigenvalues -- 0.89539 0.89995 0.90650 0.91286 0.91414 Alpha virt. eigenvalues -- 0.91493 0.92059 0.92516 0.92853 0.93190 Alpha virt. eigenvalues -- 0.93946 0.94155 0.94550 0.95096 0.95246 Alpha virt. eigenvalues -- 0.95627 0.95785 0.96008 0.96116 0.96687 Alpha virt. eigenvalues -- 0.96767 0.97146 0.97710 0.97881 0.98759 Alpha virt. eigenvalues -- 0.98923 0.99335 0.99618 0.99860 0.99964 Alpha virt. eigenvalues -- 1.00553 1.01029 1.01288 1.01626 1.01904 Alpha virt. eigenvalues -- 1.02340 1.02708 1.03163 1.03304 1.03796 Alpha virt. eigenvalues -- 1.04121 1.04820 1.04945 1.05214 1.05800 Alpha virt. eigenvalues -- 1.06151 1.06497 1.06879 1.07267 1.07618 Alpha virt. eigenvalues -- 1.08208 1.08633 1.08715 1.09186 1.09740 Alpha virt. eigenvalues -- 1.10555 1.10883 1.11465 1.11822 1.12062 Alpha virt. eigenvalues -- 1.12761 1.13120 1.13391 1.13567 1.13602 Alpha virt. eigenvalues -- 1.14459 1.14521 1.15414 1.15559 1.15828 Alpha virt. eigenvalues -- 1.16089 1.16607 1.16841 1.17146 1.17674 Alpha virt. eigenvalues -- 1.17918 1.18096 1.18423 1.18540 1.19095 Alpha virt. eigenvalues -- 1.19236 1.19487 1.19841 1.20346 1.20498 Alpha virt. eigenvalues -- 1.20883 1.21051 1.21407 1.21586 1.21798 Alpha virt. eigenvalues -- 1.22267 1.22801 1.23420 1.23956 1.24737 Alpha virt. eigenvalues -- 1.25084 1.25480 1.25995 1.26036 1.26684 Alpha virt. eigenvalues -- 1.26901 1.27289 1.27497 1.27858 1.27972 Alpha virt. eigenvalues -- 1.28139 1.28731 1.29159 1.29457 1.29662 Alpha virt. eigenvalues -- 1.30107 1.30557 1.30637 1.31004 1.31569 Alpha virt. eigenvalues -- 1.32256 1.32323 1.32719 1.33156 1.33469 Alpha virt. eigenvalues -- 1.33560 1.34357 1.34926 1.35446 1.35514 Alpha virt. eigenvalues -- 1.35982 1.36494 1.37244 1.37573 1.38013 Alpha virt. eigenvalues -- 1.38805 1.39388 1.39685 1.40045 1.40227 Alpha virt. eigenvalues -- 1.40672 1.40867 1.41433 1.41807 1.42507 Alpha virt. eigenvalues -- 1.42691 1.42864 1.43141 1.43670 1.43937 Alpha virt. eigenvalues -- 1.44288 1.45398 1.45574 1.46081 1.47066 Alpha virt. eigenvalues -- 1.47886 1.48302 1.49213 1.49397 1.50292 Alpha virt. eigenvalues -- 1.51371 1.53130 1.53456 1.54588 1.55171 Alpha virt. eigenvalues -- 1.55494 1.56697 1.58052 1.58713 1.59155 Alpha virt. eigenvalues -- 1.59824 1.60056 1.60437 1.61016 1.61606 Alpha virt. eigenvalues -- 1.61908 1.62256 1.63047 1.63714 1.63848 Alpha virt. eigenvalues -- 1.64144 1.64946 1.66278 1.66696 1.67407 Alpha virt. eigenvalues -- 1.67510 1.68625 1.68812 1.70001 1.70565 Alpha virt. eigenvalues -- 1.71342 1.71453 1.71575 1.71881 1.72721 Alpha virt. eigenvalues -- 1.73142 1.73386 1.73948 1.74480 1.74962 Alpha virt. eigenvalues -- 1.75354 1.75523 1.75902 1.75950 1.76758 Alpha virt. eigenvalues -- 1.77107 1.77423 1.78015 1.78635 1.78652 Alpha virt. eigenvalues -- 1.79187 1.79955 1.80520 1.80821 1.81315 Alpha virt. eigenvalues -- 1.81712 1.82483 1.82976 1.83494 1.83991 Alpha virt. eigenvalues -- 1.84302 1.85446 1.85607 1.86044 1.86088 Alpha virt. eigenvalues -- 1.86695 1.87209 1.87659 1.87840 1.88218 Alpha virt. eigenvalues -- 1.88861 1.89394 1.89577 1.90053 1.90505 Alpha virt. eigenvalues -- 1.91083 1.91407 1.92045 1.92891 1.93406 Alpha virt. eigenvalues -- 1.93552 1.94202 1.94687 1.95117 1.95970 Alpha virt. eigenvalues -- 1.96799 1.97318 1.98192 1.98342 1.98784 Alpha virt. eigenvalues -- 2.00428 2.01735 2.02090 2.03033 2.04943 Alpha virt. eigenvalues -- 2.06481 2.08946 2.09428 2.09588 2.10144 Alpha virt. eigenvalues -- 2.10426 2.11385 2.11797 2.12275 2.13152 Alpha virt. eigenvalues -- 2.13647 2.13796 2.13985 2.14365 2.14395 Alpha virt. eigenvalues -- 2.14787 2.14876 2.14926 2.15418 2.15750 Alpha virt. eigenvalues -- 2.16424 2.16756 2.17104 2.17126 2.17896 Alpha virt. eigenvalues -- 2.17919 2.18790 2.19024 2.19855 2.19983 Alpha virt. eigenvalues -- 2.20288 2.20711 2.20866 2.21906 2.22549 Alpha virt. eigenvalues -- 2.22770 2.23483 2.23877 2.24588 2.24887 Alpha virt. eigenvalues -- 2.25498 2.26035 2.26724 2.26881 2.26981 Alpha virt. eigenvalues -- 2.27161 2.27660 2.28236 2.28607 2.28788 Alpha virt. eigenvalues -- 2.29284 2.29846 2.30333 2.30500 2.31066 Alpha virt. eigenvalues -- 2.31598 2.32146 2.32795 2.33379 2.33695 Alpha virt. eigenvalues -- 2.34202 2.35368 2.35854 2.36357 2.36771 Alpha virt. eigenvalues -- 2.37196 2.37866 2.38083 2.38170 2.39017 Alpha virt. eigenvalues -- 2.39328 2.39658 2.40777 2.41449 2.42714 Alpha virt. eigenvalues -- 2.43761 2.44654 2.45998 2.46389 2.46613 Alpha virt. eigenvalues -- 2.47181 2.47567 2.48253 2.48836 2.49124 Alpha virt. eigenvalues -- 2.50100 2.50664 2.51790 2.52175 2.52370 Alpha virt. eigenvalues -- 2.53222 2.53524 2.53654 2.53867 2.54197 Alpha virt. eigenvalues -- 2.54567 2.55076 2.55664 2.55876 2.57677 Alpha virt. eigenvalues -- 2.58166 2.58912 2.59391 2.60608 2.61396 Alpha virt. eigenvalues -- 2.62032 2.63907 2.64008 2.65989 2.66614 Alpha virt. eigenvalues -- 2.66854 2.67672 2.68012 2.68780 2.69533 Alpha virt. eigenvalues -- 2.70223 2.71085 2.71975 2.72030 2.72275 Alpha virt. eigenvalues -- 2.73565 2.73816 2.74234 2.76581 2.77698 Alpha virt. eigenvalues -- 2.78040 2.78649 2.79135 2.79988 2.80736 Alpha virt. eigenvalues -- 2.81337 2.81375 2.82262 2.82860 2.83814 Alpha virt. eigenvalues -- 2.84617 2.85399 2.85612 2.86389 2.86588 Alpha virt. eigenvalues -- 2.87805 2.88280 2.89367 2.89991 2.91266 Alpha virt. eigenvalues -- 2.91506 2.92159 2.92449 2.93045 2.93619 Alpha virt. eigenvalues -- 2.95339 2.95598 2.97160 2.97502 2.98325 Alpha virt. eigenvalues -- 2.99084 2.99643 3.00352 3.01965 3.01975 Alpha virt. eigenvalues -- 3.02565 3.03045 3.04129 3.04649 3.05304 Alpha virt. eigenvalues -- 3.05681 3.06207 3.06931 3.07216 3.07489 Alpha virt. eigenvalues -- 3.08032 3.08271 3.08722 3.08955 3.09558 Alpha virt. eigenvalues -- 3.09912 3.10253 3.11224 3.11439 3.11750 Alpha virt. eigenvalues -- 3.12037 3.12598 3.13161 3.13889 3.14445 Alpha virt. eigenvalues -- 3.15391 3.15907 3.16197 3.16407 3.16756 Alpha virt. eigenvalues -- 3.16879 3.17253 3.17775 3.18443 3.18807 Alpha virt. eigenvalues -- 3.18939 3.20036 3.20153 3.20764 3.21528 Alpha virt. eigenvalues -- 3.21851 3.22190 3.22796 3.23319 3.23473 Alpha virt. eigenvalues -- 3.24141 3.24686 3.25675 3.26365 3.26689 Alpha virt. eigenvalues -- 3.27039 3.27383 3.28345 3.28911 3.29098 Alpha virt. eigenvalues -- 3.29465 3.29799 3.30059 3.30595 3.31161 Alpha virt. eigenvalues -- 3.31895 3.32168 3.32516 3.33127 3.33422 Alpha virt. eigenvalues -- 3.33924 3.34204 3.34977 3.35323 3.35825 Alpha virt. eigenvalues -- 3.36442 3.36912 3.37083 3.37713 3.37932 Alpha virt. eigenvalues -- 3.38298 3.38772 3.39320 3.39396 3.40060 Alpha virt. eigenvalues -- 3.40234 3.40578 3.40967 3.41356 3.41647 Alpha virt. eigenvalues -- 3.41676 3.41869 3.42053 3.42434 3.42752 Alpha virt. eigenvalues -- 3.43068 3.43413 3.43626 3.43802 3.44124 Alpha virt. eigenvalues -- 3.44229 3.44519 3.45039 3.45203 3.45671 Alpha virt. eigenvalues -- 3.46433 3.46933 3.47358 3.48326 3.48402 Alpha virt. eigenvalues -- 3.49033 3.49896 3.50207 3.50939 3.51331 Alpha virt. eigenvalues -- 3.51572 3.51776 3.52297 3.53429 3.53829 Alpha virt. eigenvalues -- 3.54244 3.54707 3.55314 3.56155 3.56337 Alpha virt. eigenvalues -- 3.56676 3.56994 3.57188 3.57896 3.58209 Alpha virt. eigenvalues -- 3.58625 3.58804 3.59219 3.59728 3.60077 Alpha virt. eigenvalues -- 3.60556 3.61026 3.62344 3.62613 3.62970 Alpha virt. eigenvalues -- 3.63666 3.64816 3.65105 3.65641 3.65793 Alpha virt. eigenvalues -- 3.66379 3.66969 3.68217 3.68395 3.68893 Alpha virt. eigenvalues -- 3.69189 3.69761 3.70101 3.70304 3.70868 Alpha virt. eigenvalues -- 3.71367 3.71660 3.72254 3.72548 3.73130 Alpha virt. eigenvalues -- 3.73990 3.74353 3.74646 3.74848 3.75547 Alpha virt. eigenvalues -- 3.76093 3.76676 3.76717 3.77323 3.77460 Alpha virt. eigenvalues -- 3.79238 3.79668 3.79900 3.81464 3.81964 Alpha virt. eigenvalues -- 3.82456 3.84684 3.85057 3.85220 3.85975 Alpha virt. eigenvalues -- 3.86329 3.86564 3.87274 3.87406 3.88376 Alpha virt. eigenvalues -- 3.88636 3.89353 3.89668 3.92045 3.93301 Alpha virt. eigenvalues -- 3.94575 3.95667 3.97144 3.98572 3.99310 Alpha virt. eigenvalues -- 4.00689 4.01642 4.01787 4.02614 4.02758 Alpha virt. eigenvalues -- 4.03413 4.04310 4.05520 4.06158 4.06335 Alpha virt. eigenvalues -- 4.07445 4.09383 4.09925 4.10195 4.10439 Alpha virt. eigenvalues -- 4.10930 4.11027 4.11250 4.11935 4.12487 Alpha virt. eigenvalues -- 4.12853 4.12881 4.13267 4.13850 4.14165 Alpha virt. eigenvalues -- 4.14488 4.14683 4.15473 4.15586 4.17862 Alpha virt. eigenvalues -- 4.18245 4.19297 4.20278 4.21645 4.21910 Alpha virt. eigenvalues -- 4.22288 4.23295 4.23977 4.24630 4.26384 Alpha virt. eigenvalues -- 4.27469 4.27904 4.28720 4.29410 4.30342 Alpha virt. eigenvalues -- 4.30587 4.31009 4.42355 4.42728 4.43852 Alpha virt. eigenvalues -- 4.44644 4.51399 4.51811 4.52161 4.52710 Alpha virt. eigenvalues -- 4.61463 4.61562 4.61951 4.63867 4.76384 Alpha virt. eigenvalues -- 4.77074 4.77264 4.77817 4.78097 4.78717 Alpha virt. eigenvalues -- 4.79032 4.80242 5.17105 5.18109 5.18298 Alpha virt. eigenvalues -- 5.18582 5.53028 7.26161 7.29757 11.17152 Alpha virt. eigenvalues -- 11.23901 11.36702 13.90548 13.96252 14.10299 Alpha virt. eigenvalues -- 14.11892 14.26407 14.28429 23.39865 23.41120 Alpha virt. eigenvalues -- 23.42910 23.45104 23.75409 23.76083 23.76380 Alpha virt. eigenvalues -- 23.76725 23.76857 23.77150 23.77585 23.78901 Alpha virt. eigenvalues -- 23.83893 23.84659 23.84933 23.85602 23.93819 Alpha virt. eigenvalues -- 23.94083 23.94450 23.95366 23.98254 23.98871 Alpha virt. eigenvalues -- 23.99924 24.00435 24.00871 24.01103 24.01472 Alpha virt. eigenvalues -- 24.01636 24.01993 24.02807 24.03319 24.03542 Alpha virt. eigenvalues -- 24.11748 24.12591 24.12744 24.13622 140.66615 Alpha virt. eigenvalues -- 163.12275 163.16623 Beta occ. eigenvalues -- -76.26738 -76.25009 -65.36060 -9.91311 -9.91221 Beta occ. eigenvalues -- -9.91185 -9.91095 -9.91051 -9.90975 -9.90786 Beta occ. eigenvalues -- -9.90697 -9.90488 -9.90475 -9.90457 -9.90444 Beta occ. eigenvalues -- -9.90373 -9.90349 -9.90111 -9.89982 -9.89954 Beta occ. eigenvalues -- -9.89727 -9.89322 -9.89307 -9.89217 -9.89201 Beta occ. eigenvalues -- -9.89166 -9.89103 -9.89092 -9.89078 -9.88934 Beta occ. eigenvalues -- -9.88910 -9.88773 -9.88627 -9.88580 -9.88556 Beta occ. eigenvalues -- -9.88419 -9.88415 -9.88377 -9.88126 -6.34068 Beta occ. eigenvalues -- -6.32367 -5.07021 -4.56426 -4.56351 -4.56030 Beta occ. eigenvalues -- -4.54791 -4.54729 -4.54264 -3.48561 -3.48434 Beta occ. eigenvalues -- -3.48261 -0.78680 -0.78325 -0.78046 -0.77629 Beta occ. eigenvalues -- -0.71609 -0.71235 -0.71011 -0.70882 -0.70695 Beta occ. eigenvalues -- -0.70519 -0.70298 -0.69994 -0.63564 -0.63434 Beta occ. eigenvalues -- -0.63202 -0.62975 -0.62831 -0.62500 -0.61470 Beta occ. eigenvalues -- -0.61263 -0.60953 -0.60867 -0.60531 -0.60348 Beta occ. eigenvalues -- -0.55383 -0.54293 -0.51624 -0.51492 -0.51089 Beta occ. eigenvalues -- -0.51045 -0.50838 -0.50472 -0.49305 -0.48319 Beta occ. eigenvalues -- -0.43740 -0.43647 -0.43118 -0.43054 -0.42695 Beta occ. eigenvalues -- -0.42275 -0.41758 -0.40491 -0.39255 -0.38528 Beta occ. eigenvalues -- -0.38162 -0.37970 -0.37929 -0.37675 -0.37476 Beta occ. eigenvalues -- -0.37394 -0.36998 -0.36989 -0.36693 -0.36577 Beta occ. eigenvalues -- -0.36499 -0.36296 -0.36060 -0.35996 -0.35519 Beta occ. eigenvalues -- -0.35474 -0.35348 -0.35236 -0.35179 -0.34953 Beta occ. eigenvalues -- -0.34850 -0.34770 -0.34684 -0.34651 -0.34475 Beta occ. eigenvalues -- -0.34224 -0.34125 -0.33535 -0.32864 -0.32238 Beta occ. eigenvalues -- -0.31784 -0.31627 -0.31474 -0.31358 -0.30359 Beta occ. eigenvalues -- -0.30018 -0.29487 -0.29381 -0.29302 -0.28997 Beta occ. eigenvalues -- -0.28891 -0.28818 -0.28282 -0.27691 -0.27254 Beta occ. eigenvalues -- -0.26232 -0.22561 -0.21792 -0.21161 -0.20966 Beta occ. eigenvalues -- -0.20746 -0.20639 -0.20350 -0.20132 -0.18812 Beta occ. eigenvalues -- -0.16294 Beta virt. eigenvalues -- -0.13661 -0.07761 -0.04852 -0.04012 -0.03627 Beta virt. eigenvalues -- -0.03297 -0.02680 -0.02554 -0.02248 -0.02027 Beta virt. eigenvalues -- 0.00414 0.01730 0.02008 0.03119 0.03587 Beta virt. eigenvalues -- 0.03948 0.03985 0.04682 0.04881 0.05228 Beta virt. eigenvalues -- 0.05531 0.05672 0.05937 0.06203 0.06401 Beta virt. eigenvalues -- 0.06492 0.06731 0.07104 0.07342 0.07637 Beta virt. eigenvalues -- 0.08060 0.08187 0.08512 0.08521 0.08839 Beta virt. eigenvalues -- 0.09200 0.09517 0.09866 0.10276 0.10543 Beta virt. eigenvalues -- 0.10705 0.10881 0.11154 0.11535 0.11877 Beta virt. eigenvalues -- 0.12068 0.12304 0.12502 0.12663 0.12829 Beta virt. eigenvalues -- 0.12966 0.13129 0.13488 0.13767 0.14009 Beta virt. eigenvalues -- 0.14424 0.14514 0.14950 0.15162 0.15651 Beta virt. eigenvalues -- 0.16206 0.16538 0.16787 0.17259 0.17503 Beta virt. eigenvalues -- 0.18091 0.18388 0.18608 0.18887 0.19117 Beta virt. eigenvalues -- 0.19850 0.20108 0.20157 0.20468 0.20910 Beta virt. eigenvalues -- 0.21063 0.21337 0.21620 0.21838 0.22546 Beta virt. eigenvalues -- 0.22858 0.23238 0.23936 0.24196 0.24478 Beta virt. eigenvalues -- 0.24755 0.24810 0.25142 0.25604 0.25996 Beta virt. eigenvalues -- 0.26126 0.26507 0.26800 0.27051 0.27351 Beta virt. eigenvalues -- 0.27530 0.27870 0.28272 0.28284 0.28414 Beta virt. eigenvalues -- 0.28596 0.28767 0.29017 0.29106 0.29327 Beta virt. eigenvalues -- 0.29415 0.29618 0.30064 0.30184 0.30459 Beta virt. eigenvalues -- 0.30572 0.30812 0.30914 0.31000 0.31499 Beta virt. eigenvalues -- 0.31784 0.31935 0.32329 0.32601 0.32962 Beta virt. eigenvalues -- 0.33167 0.33724 0.34119 0.34300 0.34521 Beta virt. eigenvalues -- 0.35059 0.35523 0.35610 0.36042 0.36242 Beta virt. eigenvalues -- 0.36856 0.37414 0.37508 0.37774 0.38271 Beta virt. eigenvalues -- 0.38775 0.39194 0.39623 0.39818 0.39934 Beta virt. eigenvalues -- 0.40409 0.40468 0.40736 0.40982 0.41351 Beta virt. eigenvalues -- 0.41375 0.41816 0.41957 0.42223 0.42738 Beta virt. eigenvalues -- 0.43109 0.43349 0.43749 0.43906 0.44222 Beta virt. eigenvalues -- 0.44548 0.44810 0.45053 0.45321 0.45492 Beta virt. eigenvalues -- 0.45840 0.46164 0.46347 0.46567 0.47160 Beta virt. eigenvalues -- 0.47408 0.47511 0.47623 0.47933 0.48136 Beta virt. eigenvalues -- 0.48587 0.48974 0.49284 0.49444 0.49744 Beta virt. eigenvalues -- 0.49891 0.50188 0.50419 0.50936 0.51024 Beta virt. eigenvalues -- 0.51147 0.51366 0.51610 0.51817 0.51950 Beta virt. eigenvalues -- 0.52023 0.52239 0.52528 0.52589 0.52784 Beta virt. eigenvalues -- 0.52925 0.53345 0.53579 0.53745 0.54142 Beta virt. eigenvalues -- 0.54383 0.54725 0.54841 0.54936 0.55083 Beta virt. eigenvalues -- 0.55505 0.55656 0.55822 0.55943 0.56197 Beta virt. eigenvalues -- 0.56268 0.56551 0.56605 0.56872 0.57157 Beta virt. eigenvalues -- 0.57496 0.57570 0.57834 0.58168 0.58282 Beta virt. eigenvalues -- 0.58811 0.59000 0.59216 0.59496 0.59561 Beta virt. eigenvalues -- 0.59908 0.60107 0.60472 0.60628 0.60915 Beta virt. eigenvalues -- 0.61134 0.61201 0.61422 0.61633 0.61937 Beta virt. eigenvalues -- 0.62261 0.62652 0.63029 0.63056 0.63432 Beta virt. eigenvalues -- 0.63482 0.64054 0.64243 0.64580 0.65017 Beta virt. eigenvalues -- 0.65346 0.65622 0.65786 0.66117 0.66619 Beta virt. eigenvalues -- 0.66979 0.67234 0.67453 0.67624 0.68006 Beta virt. eigenvalues -- 0.68525 0.68776 0.68951 0.69268 0.69608 Beta virt. eigenvalues -- 0.69767 0.70460 0.70973 0.71026 0.71060 Beta virt. eigenvalues -- 0.71205 0.71353 0.71847 0.72199 0.72515 Beta virt. eigenvalues -- 0.72867 0.73505 0.73715 0.74190 0.74304 Beta virt. eigenvalues -- 0.74540 0.75336 0.75561 0.75847 0.76054 Beta virt. eigenvalues -- 0.76528 0.76642 0.76853 0.77253 0.77583 Beta virt. eigenvalues -- 0.77717 0.77866 0.78547 0.78741 0.79112 Beta virt. eigenvalues -- 0.79230 0.79426 0.79934 0.80651 0.80843 Beta virt. eigenvalues -- 0.81083 0.81319 0.81884 0.81988 0.82370 Beta virt. eigenvalues -- 0.82501 0.82994 0.83498 0.83692 0.84008 Beta virt. eigenvalues -- 0.84871 0.85172 0.85768 0.86196 0.86573 Beta virt. eigenvalues -- 0.86752 0.87017 0.87320 0.88313 0.88750 Beta virt. eigenvalues -- 0.89144 0.89524 0.89660 0.90026 0.90802 Beta virt. eigenvalues -- 0.91478 0.91551 0.91651 0.92197 0.92601 Beta virt. eigenvalues -- 0.92918 0.93288 0.94111 0.94294 0.94659 Beta virt. eigenvalues -- 0.95151 0.95397 0.95727 0.95953 0.96093 Beta virt. eigenvalues -- 0.96198 0.96793 0.96895 0.97222 0.97799 Beta virt. eigenvalues -- 0.97979 0.98821 0.99028 0.99434 0.99703 Beta virt. eigenvalues -- 0.99961 1.00079 1.00594 1.01124 1.01408 Beta virt. eigenvalues -- 1.01672 1.02002 1.02504 1.02780 1.03260 Beta virt. eigenvalues -- 1.03453 1.03944 1.04188 1.04924 1.05100 Beta virt. eigenvalues -- 1.05362 1.05882 1.06266 1.06591 1.07050 Beta virt. eigenvalues -- 1.07571 1.07683 1.08304 1.08746 1.08847 Beta virt. eigenvalues -- 1.09291 1.09821 1.10601 1.10999 1.11583 Beta virt. eigenvalues -- 1.11985 1.12155 1.12909 1.13163 1.13501 Beta virt. eigenvalues -- 1.13632 1.13814 1.14499 1.14694 1.15507 Beta virt. eigenvalues -- 1.15640 1.15940 1.16222 1.16703 1.16930 Beta virt. eigenvalues -- 1.17247 1.17810 1.17998 1.18153 1.18543 Beta virt. eigenvalues -- 1.18597 1.19157 1.19291 1.19556 1.19944 Beta virt. eigenvalues -- 1.20422 1.20570 1.21082 1.21123 1.21498 Beta virt. eigenvalues -- 1.21637 1.21884 1.22363 1.22948 1.23568 Beta virt. eigenvalues -- 1.24025 1.24864 1.25215 1.25617 1.26129 Beta virt. eigenvalues -- 1.26183 1.26799 1.27053 1.27369 1.27873 Beta virt. eigenvalues -- 1.28005 1.28056 1.28411 1.28849 1.29282 Beta virt. eigenvalues -- 1.29617 1.29742 1.30188 1.30600 1.30819 Beta virt. eigenvalues -- 1.31124 1.31831 1.32379 1.32387 1.32874 Beta virt. eigenvalues -- 1.33231 1.33562 1.33872 1.34446 1.35106 Beta virt. eigenvalues -- 1.35641 1.35718 1.36142 1.36731 1.37404 Beta virt. eigenvalues -- 1.37826 1.38418 1.39105 1.39505 1.39831 Beta virt. eigenvalues -- 1.40140 1.40458 1.40965 1.41124 1.41687 Beta virt. eigenvalues -- 1.41872 1.42661 1.42865 1.43014 1.43245 Beta virt. eigenvalues -- 1.43906 1.44091 1.44569 1.45614 1.45701 Beta virt. eigenvalues -- 1.46259 1.47236 1.48131 1.48444 1.49573 Beta virt. eigenvalues -- 1.49867 1.50664 1.51634 1.53298 1.53942 Beta virt. eigenvalues -- 1.54693 1.55260 1.55603 1.57162 1.58246 Beta virt. eigenvalues -- 1.58785 1.59274 1.59923 1.60150 1.60561 Beta virt. eigenvalues -- 1.61104 1.61759 1.62035 1.62334 1.63217 Beta virt. eigenvalues -- 1.63877 1.63979 1.64256 1.65132 1.66397 Beta virt. eigenvalues -- 1.67012 1.67552 1.67681 1.68810 1.68949 Beta virt. eigenvalues -- 1.70096 1.70832 1.71556 1.71739 1.71975 Beta virt. eigenvalues -- 1.72127 1.72858 1.73590 1.73765 1.74512 Beta virt. eigenvalues -- 1.74614 1.75360 1.75760 1.75832 1.76074 Beta virt. eigenvalues -- 1.76718 1.77076 1.77325 1.77725 1.78214 Beta virt. eigenvalues -- 1.78753 1.79039 1.79542 1.80253 1.80750 Beta virt. eigenvalues -- 1.81124 1.81599 1.82303 1.82814 1.83256 Beta virt. eigenvalues -- 1.83834 1.84400 1.84714 1.85762 1.86089 Beta virt. eigenvalues -- 1.86277 1.86373 1.86915 1.87364 1.87785 Beta virt. eigenvalues -- 1.87980 1.88426 1.89019 1.89559 1.89768 Beta virt. eigenvalues -- 1.90224 1.90784 1.91377 1.91662 1.92136 Beta virt. eigenvalues -- 1.93009 1.93529 1.93726 1.94442 1.94893 Beta virt. eigenvalues -- 1.95311 1.96118 1.97053 1.97668 1.98413 Beta virt. eigenvalues -- 1.98558 1.98981 2.00866 2.02022 2.02616 Beta virt. eigenvalues -- 2.03516 2.05200 2.06903 2.09271 2.09563 Beta virt. eigenvalues -- 2.09675 2.10386 2.10471 2.11536 2.11923 Beta virt. eigenvalues -- 2.12407 2.13298 2.13735 2.13925 2.14095 Beta virt. eigenvalues -- 2.14395 2.14467 2.14802 2.14928 2.14986 Beta virt. eigenvalues -- 2.15484 2.15874 2.16593 2.16836 2.17141 Beta virt. eigenvalues -- 2.17272 2.17950 2.18054 2.18940 2.19152 Beta virt. eigenvalues -- 2.19941 2.20088 2.20399 2.20830 2.20950 Beta virt. eigenvalues -- 2.22003 2.22648 2.22870 2.23581 2.23987 Beta virt. eigenvalues -- 2.24717 2.25012 2.25565 2.26117 2.26773 Beta virt. eigenvalues -- 2.26935 2.27064 2.27203 2.27716 2.28439 Beta virt. eigenvalues -- 2.28675 2.28962 2.29344 2.30013 2.30418 Beta virt. eigenvalues -- 2.30699 2.31177 2.31683 2.32286 2.32938 Beta virt. eigenvalues -- 2.33518 2.33765 2.34561 2.35589 2.35919 Beta virt. eigenvalues -- 2.36578 2.36925 2.37282 2.37957 2.38137 Beta virt. eigenvalues -- 2.38209 2.39048 2.39367 2.39731 2.40903 Beta virt. eigenvalues -- 2.41555 2.43047 2.44062 2.44826 2.46031 Beta virt. eigenvalues -- 2.46406 2.46664 2.47229 2.47600 2.48360 Beta virt. eigenvalues -- 2.48875 2.49165 2.50121 2.50702 2.51844 Beta virt. eigenvalues -- 2.52236 2.52446 2.53251 2.53569 2.53691 Beta virt. eigenvalues -- 2.53921 2.54232 2.54591 2.55114 2.55699 Beta virt. eigenvalues -- 2.55906 2.57707 2.58213 2.58949 2.59416 Beta virt. eigenvalues -- 2.60637 2.61434 2.62081 2.63931 2.64040 Beta virt. eigenvalues -- 2.66030 2.66638 2.66888 2.67705 2.68038 Beta virt. eigenvalues -- 2.68813 2.69579 2.70262 2.71121 2.72008 Beta virt. eigenvalues -- 2.72063 2.72314 2.73592 2.73840 2.74287 Beta virt. eigenvalues -- 2.76623 2.77742 2.78124 2.78729 2.79205 Beta virt. eigenvalues -- 2.80029 2.80785 2.81362 2.81448 2.82310 Beta virt. eigenvalues -- 2.82898 2.83848 2.84661 2.85451 2.85630 Beta virt. eigenvalues -- 2.86414 2.86636 2.87824 2.88320 2.89399 Beta virt. eigenvalues -- 2.90038 2.91313 2.91558 2.92220 2.92495 Beta virt. eigenvalues -- 2.93096 2.93694 2.95403 2.95643 2.97227 Beta virt. eigenvalues -- 2.97579 2.98380 2.99156 2.99724 3.00459 Beta virt. eigenvalues -- 3.02029 3.02055 3.02635 3.03095 3.04197 Beta virt. eigenvalues -- 3.04694 3.05349 3.05727 3.06284 3.06979 Beta virt. eigenvalues -- 3.07264 3.07524 3.08092 3.08330 3.08775 Beta virt. eigenvalues -- 3.09009 3.09613 3.09976 3.10315 3.11275 Beta virt. eigenvalues -- 3.11482 3.11791 3.12082 3.12661 3.13237 Beta virt. eigenvalues -- 3.13943 3.14499 3.15464 3.15982 3.16260 Beta virt. eigenvalues -- 3.16471 3.16800 3.16933 3.17298 3.17830 Beta virt. eigenvalues -- 3.18508 3.18879 3.19005 3.20098 3.20196 Beta virt. eigenvalues -- 3.20818 3.21576 3.21899 3.22249 3.22847 Beta virt. eigenvalues -- 3.23377 3.23515 3.24199 3.24731 3.25726 Beta virt. eigenvalues -- 3.26418 3.26736 3.27088 3.27437 3.28400 Beta virt. eigenvalues -- 3.28949 3.29148 3.29530 3.29856 3.30134 Beta virt. eigenvalues -- 3.30644 3.31221 3.31966 3.32207 3.32590 Beta virt. eigenvalues -- 3.33190 3.33486 3.33966 3.34266 3.35060 Beta virt. eigenvalues -- 3.35379 3.35876 3.36491 3.36950 3.37121 Beta virt. eigenvalues -- 3.37757 3.37978 3.38335 3.38827 3.39346 Beta virt. eigenvalues -- 3.39442 3.40096 3.40267 3.40617 3.41002 Beta virt. eigenvalues -- 3.41414 3.41681 3.41722 3.41903 3.42104 Beta virt. eigenvalues -- 3.42484 3.42791 3.43095 3.43464 3.43687 Beta virt. eigenvalues -- 3.43846 3.44179 3.44289 3.44547 3.45073 Beta virt. eigenvalues -- 3.45248 3.45721 3.46474 3.46994 3.47429 Beta virt. eigenvalues -- 3.48404 3.48483 3.49092 3.49950 3.50277 Beta virt. eigenvalues -- 3.51005 3.51388 3.51643 3.51846 3.52351 Beta virt. eigenvalues -- 3.53506 3.53896 3.54319 3.54780 3.55392 Beta virt. eigenvalues -- 3.56224 3.56404 3.56744 3.57058 3.57260 Beta virt. eigenvalues -- 3.57976 3.58281 3.58690 3.58891 3.59304 Beta virt. eigenvalues -- 3.59806 3.60171 3.60613 3.61095 3.62428 Beta virt. eigenvalues -- 3.62676 3.63035 3.63740 3.64900 3.65171 Beta virt. eigenvalues -- 3.65704 3.65842 3.66448 3.67049 3.68292 Beta virt. eigenvalues -- 3.68471 3.68947 3.69239 3.69822 3.70177 Beta virt. eigenvalues -- 3.70369 3.70915 3.71424 3.71721 3.72308 Beta virt. eigenvalues -- 3.72612 3.73195 3.74052 3.74437 3.74691 Beta virt. eigenvalues -- 3.74898 3.75603 3.76147 3.76733 3.76797 Beta virt. eigenvalues -- 3.77409 3.77525 3.79323 3.79753 3.79971 Beta virt. eigenvalues -- 3.81543 3.82038 3.82555 3.84734 3.85138 Beta virt. eigenvalues -- 3.85284 3.86014 3.86403 3.86599 3.87329 Beta virt. eigenvalues -- 3.87452 3.88428 3.88689 3.89405 3.89719 Beta virt. eigenvalues -- 3.92132 3.93365 3.94618 3.95727 3.97241 Beta virt. eigenvalues -- 3.98676 3.99356 4.00735 4.01688 4.01842 Beta virt. eigenvalues -- 4.02662 4.02798 4.03489 4.04359 4.05554 Beta virt. eigenvalues -- 4.06198 4.06369 4.07486 4.09426 4.09955 Beta virt. eigenvalues -- 4.10225 4.10499 4.10961 4.11077 4.11302 Beta virt. eigenvalues -- 4.11992 4.12529 4.12898 4.12925 4.13303 Beta virt. eigenvalues -- 4.13903 4.14196 4.14533 4.14720 4.15514 Beta virt. eigenvalues -- 4.15665 4.17917 4.18332 4.19362 4.20402 Beta virt. eigenvalues -- 4.21696 4.21998 4.22341 4.23353 4.23996 Beta virt. eigenvalues -- 4.24680 4.26420 4.27565 4.27940 4.28769 Beta virt. eigenvalues -- 4.29457 4.30398 4.30639 4.31082 4.42420 Beta virt. eigenvalues -- 4.42795 4.43936 4.44724 4.51423 4.51838 Beta virt. eigenvalues -- 4.52212 4.52734 4.61500 4.61601 4.62024 Beta virt. eigenvalues -- 4.63923 4.76437 4.77107 4.77307 4.77859 Beta virt. eigenvalues -- 4.78156 4.78761 4.79089 4.80299 5.17167 Beta virt. eigenvalues -- 5.18158 5.18360 5.18638 5.53712 7.26272 Beta virt. eigenvalues -- 7.30057 11.18548 11.24859 11.37352 13.90960 Beta virt. eigenvalues -- 13.96721 14.10466 14.12047 14.26612 14.28519 Beta virt. eigenvalues -- 23.39876 23.41130 23.42929 23.45118 23.75424 Beta virt. eigenvalues -- 23.76096 23.76396 23.76738 23.76869 23.77164 Beta virt. eigenvalues -- 23.77602 23.78911 23.83903 23.84667 23.84945 Beta virt. eigenvalues -- 23.85610 23.93824 23.94089 23.94459 23.95372 Beta virt. eigenvalues -- 23.98282 23.98896 23.99924 24.00458 24.00885 Beta virt. eigenvalues -- 24.01111 24.01482 24.01652 24.02003 24.02818 Beta virt. eigenvalues -- 24.03330 24.03552 24.11766 24.12603 24.12753 Beta virt. eigenvalues -- 24.13632 140.67373 163.12381 163.16899 Condensed to atoms (all electrons): Atomic-Atomic Spin Densities. Mulliken charges and spin densities: 1 2 1 P 0.000000 0.000000 2 P 0.000000 0.000000 3 Si 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 C 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 C 0.000000 0.000000 17 H 0.000000 0.000000 18 H 0.000000 0.000000 19 H 0.000000 0.000000 20 C 0.000000 0.000000 21 H 0.000000 0.000000 22 H 0.000000 0.000000 23 H 0.000000 0.000000 24 C 0.000000 0.000000 25 C 0.000000 0.000000 26 C 0.000000 0.000000 27 H 0.000000 0.000000 28 C 0.000000 0.000000 29 C 0.000000 0.000000 30 H 0.000000 0.000000 31 C 0.000000 0.000000 32 C 0.000000 0.000000 33 H 0.000000 0.000000 34 H 0.000000 0.000000 35 H 0.000000 0.000000 36 C 0.000000 0.000000 37 H 0.000000 0.000000 38 H 0.000000 0.000000 39 H 0.000000 0.000000 40 C 0.000000 0.000000 41 H 0.000000 0.000000 42 H 0.000000 0.000000 43 H 0.000000 0.000000 44 C 0.000000 0.000000 45 C 0.000000 0.000000 46 C 0.000000 0.000000 47 H 0.000000 0.000000 48 C 0.000000 0.000000 49 C 0.000000 0.000000 50 H 0.000000 0.000000 51 C 0.000000 0.000000 52 C 0.000000 0.000000 53 H 0.000000 0.000000 54 H 0.000000 0.000000 55 H 0.000000 0.000000 56 C 0.000000 0.000000 57 H 0.000000 0.000000 58 H 0.000000 0.000000 59 H 0.000000 0.000000 60 C 0.000000 0.000000 61 H 0.000000 0.000000 62 H 0.000000 0.000000 63 H 0.000000 0.000000 64 C 0.000000 0.000000 65 C 0.000000 0.000000 66 C 0.000000 0.000000 67 H 0.000000 0.000000 68 C 0.000000 0.000000 69 C 0.000000 0.000000 70 H 0.000000 0.000000 71 C 0.000000 0.000000 72 C 0.000000 0.000000 73 H 0.000000 0.000000 74 H 0.000000 0.000000 75 H 0.000000 0.000000 76 C 0.000000 0.000000 77 H 0.000000 0.000000 78 H 0.000000 0.000000 79 H 0.000000 0.000000 80 C 0.000000 0.000000 81 H 0.000000 0.000000 82 H 0.000000 0.000000 83 H 0.000000 0.000000 84 P 0.148498 0.098932 85 P 0.221500 0.403932 86 Si -0.034542 1.323952 87 C -0.279919 0.017422 88 C 0.137969 0.000762 89 C -0.180966 -0.001462 90 H 0.023248 0.000390 91 C 0.143872 0.005421 92 C -0.170229 -0.000024 93 H 0.024298 0.000459 94 C 0.101101 0.007206 95 C -0.271301 0.004388 96 H 0.118165 -0.000145 97 H 0.071635 0.000972 98 H 0.113715 -0.001121 99 C -0.250359 -0.000531 100 H 0.097025 0.000183 101 H 0.092946 0.000302 102 H 0.083957 0.000063 103 C -0.255184 0.013639 104 H 0.109666 -0.001161 105 H 0.076455 0.002590 106 H 0.110423 -0.003399 107 C -0.318282 0.009558 108 C 0.161676 0.013125 109 C -0.201326 -0.003083 110 H 0.023423 0.000159 111 C 0.158227 0.019157 112 C -0.152761 -0.005625 113 H 0.025874 0.000480 114 C 0.121004 0.016243 115 C -0.248149 0.002479 116 H 0.123912 -0.001084 117 H 0.069292 -0.000222 118 H 0.111088 0.000810 119 C -0.250811 -0.001494 120 H 0.089735 0.000990 121 H 0.087827 0.000551 122 H 0.086048 0.000267 123 C -0.245744 0.000359 124 H 0.114162 0.000833 125 H 0.074621 0.000074 126 H 0.104466 0.001174 127 C -0.267699 0.006497 128 C 0.123590 0.006068 129 C -0.173768 -0.001627 130 H 0.025266 0.001504 131 C 0.159322 0.011919 132 C -0.192873 -0.002699 133 H 0.031044 0.001527 134 C 0.141321 0.011684 135 C -0.300416 0.020280 136 H 0.098475 -0.000383 137 H 0.101816 -0.000886 138 H 0.106686 0.003720 139 C -0.254761 -0.001124 140 H 0.097000 0.000494 141 H 0.094191 0.000606 142 H 0.087222 0.000067 143 C -0.290297 0.008167 144 H 0.116249 -0.001535 145 H 0.068537 0.001672 146 H 0.118269 -0.003745 147 C -0.163598 -0.031475 148 C 0.094651 0.003843 149 C -0.159884 -0.005289 150 H 0.028556 0.000251 151 C 0.133437 0.016392 152 C -0.169903 -0.004713 153 H 0.026842 0.000837 154 C 0.077175 0.024909 155 C -0.276902 0.009445 156 H 0.116756 -0.000304 157 H 0.075713 0.000699 158 H 0.113374 -0.002580 159 C -0.250580 -0.001309 160 H 0.093424 0.000403 161 H 0.087649 0.000071 162 H 0.101430 0.000964 163 C -0.278067 -0.000572 164 H 0.114280 0.000989 165 H 0.072365 -0.000165 166 H 0.107858 -0.002121 Sum of Mulliken charges = -0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 P 0.000000 0.000000 2 P 0.000000 0.000000 3 Si 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 8 C 0.000000 0.000000 9 C 0.000000 0.000000 11 C 0.000000 0.000000 12 C 0.000000 0.000000 16 C 0.000000 0.000000 20 C 0.000000 0.000000 24 C 0.000000 0.000000 25 C 0.000000 0.000000 26 C 0.000000 0.000000 28 C 0.000000 0.000000 29 C 0.000000 0.000000 31 C 0.000000 0.000000 32 C 0.000000 0.000000 36 C 0.000000 0.000000 40 C 0.000000 0.000000 44 C 0.000000 0.000000 45 C 0.000000 0.000000 46 C 0.000000 0.000000 48 C 0.000000 0.000000 49 C 0.000000 0.000000 51 C 0.000000 0.000000 52 C 0.000000 0.000000 56 C 0.000000 0.000000 60 C 0.000000 0.000000 64 C 0.000000 0.000000 65 C 0.000000 0.000000 66 C 0.000000 0.000000 68 C 0.000000 0.000000 69 C 0.000000 0.000000 71 C 0.000000 0.000000 72 C 0.000000 0.000000 76 C 0.000000 0.000000 80 C 0.000000 0.000000 84 P 0.148498 0.098932 85 P 0.221500 0.403932 86 Si -0.034542 1.323952 87 C -0.279919 0.017422 88 C 0.137969 0.000762 89 C -0.157719 -0.001072 91 C 0.143872 0.005421 92 C -0.145931 0.000434 94 C 0.101101 0.007206 95 C 0.032214 0.004094 99 C 0.023569 0.000018 103 C 0.041361 0.011669 107 C -0.318282 0.009558 108 C 0.161676 0.013125 109 C -0.177903 -0.002924 111 C 0.158227 0.019157 112 C -0.126888 -0.005146 114 C 0.121004 0.016243 115 C 0.056143 0.001982 119 C 0.012798 0.000315 123 C 0.047505 0.002439 127 C -0.267699 0.006497 128 C 0.123590 0.006068 129 C -0.148502 -0.000123 131 C 0.159322 0.011919 132 C -0.161829 -0.001172 134 C 0.141321 0.011684 135 C 0.006561 0.022731 139 C 0.023652 0.000042 143 C 0.012758 0.004559 147 C -0.163598 -0.031475 148 C 0.094651 0.003843 149 C -0.131329 -0.005038 151 C 0.133437 0.016392 152 C -0.143061 -0.003876 154 C 0.077175 0.024909 155 C 0.028941 0.007259 159 C 0.031922 0.000129 163 C 0.016436 -0.001868 Mulliken charges and spin densities condensed to fragments: 1 0.000000 0.000000 2 -0.000000 2.000000 Electronic spatial extent (au): = 31588.2338 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2732 Y= -2.1553 Z= 0.8784 Tot= 2.6529 Quadrupole moment (field-independent basis, Debye-Ang): XX= -239.7925 YY= -245.2692 ZZ= -246.6995 XY= 1.6009 XZ= -3.9463 YZ= 4.8020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1279 YY= -1.3488 ZZ= -2.7791 XY= 1.6009 XZ= -3.9463 YZ= 4.8020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2039.6807 YYY= 883.7885 ZZZ= 126.4129 XYY= 674.3734 XXY= 232.4231 XXZ= 54.5235 XZZ= 689.9318 YZZ= 281.8326 YYZ= 49.9477 XYZ= -8.5466 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21285.3747 YYYY= -17197.4687 ZZZZ= -4829.2226 XXXY= 9.4699 XXXZ= -174.2299 YYYX= -556.1549 YYYZ= -883.8503 ZZZX= -79.1126 ZZZY= -863.3317 XXYY= -5990.6657 XXZZ= -4374.2126 YYZZ= -3612.1098 XXYZ= -268.0033 YYXZ= -27.6669 ZZXY= -95.0503 N-N= 5.271393911331D+03 E-N=-1.610229507898D+04 KE= 2.362553858134D+03 Leave Link 601 at Mon Aug 1 22:00:32 2016, MaxMem= 2147483648 cpu: 10.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l122.exe) CPIOFr: IOpCl= 1 IRwI=-1 IRwCP= 731 ICalc= 4 LCPTot= 8575252 Len1MO= 28132176 IndFrg= 149236132 Restoring MOs from calculation 1 to rwf. CPIOFr: IOpCl= 1 IRwI=-2 IRwCP= 731 ICalc= 0 LCPTot= 8575252 Len1MO= 28132176 IndFrg= 36707428 Counterpoise corrected energy = -4739.921281243952 BSSE energy = 0.007516904198 sum of monomers = -4739.764030164360 complexation energy = -103.39 kcal/mole (raw) complexation energy = -98.68 kcal/mole (corrected) Leave Link 122 at Mon Aug 1 22:00:35 2016, MaxMem= 2147483648 cpu: 11.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l9999.exe) 1\1\ RAL UV 2000-SLATER\SP\UB97D\6-311G(2d,p)\C72H88P4Si2\KJI\01-Aug-2 016\0\\#p 6-311g(2d,p) b97d counterpoise=2\\sisi_dim\\0,1\P,0,2.221624 ,-1.342845,1.110898\P,0,2.030066,2.127898,-0.447118\Si,0,1.18769,0.019 818,-0.414032\C,0,3.788396,-2.180792,0.571776\C,0,4.424254,-2.951256,1 .585455\C,0,5.611759,-3.634931,1.292324\H,0,6.090762,-4.208199,2.08720 6\C,0,6.188469,-3.617858,0.020939\C,0,5.527481,-2.896332,-0.975685\H,0 ,5.946467,-2.876248,-1.982555\C,0,4.347282,-2.184306,-0.729779\C,0,3.8 71519,-3.078796,2.990388\H,0,3.953763,-2.138265,3.550475\H,0,4.41133,- 3.858539,3.541908\H,0,2.804442,-3.341364,2.966074\C,0,7.4455,-4.399625 ,-0.282716\H,0,7.20126,-5.41201,-0.640798\H,0,8.071937,-4.508134,0.612 052\H,0,8.037901,-3.908651,-1.065856\C,0,3.73295,-1.438025,-1.885496\H ,0,2.706268,-1.778875,-2.067729\H,0,4.311618,-1.597535,-2.804096\H,0,3 .700897,-0.354545,-1.70288\C,0,2.78515,-0.130339,2.402984\C,0,1.954181 ,0.005768,3.549074\C,0,2.324401,0.885448,4.572647\H,0,1.671393,0.98510 2,5.44058\C,0,3.498227,1.639533,4.510138\C,0,4.309246,1.491005,3.38176 3\H,0,5.227056,2.076366,3.308199\C,0,3.980652,0.631853,2.325679\C,0,0. 661778,-0.763316,3.698169\H,0,-0.017278,-0.553517,2.859228\H,0,0.15319 9,-0.491331,4.631636\H,0,0.835684,-1.847153,3.691488\C,0,3.855192,2.62 2175,5.600959\H,0,3.485025,3.629372,5.353895\H,0,4.942862,2.695605,5.7 31046\H,0,3.407769,2.331384,6.560241\C,0,4.933043,0.567189,1.154028\H, 0,5.568074,-0.327575,1.199984\H,0,5.582402,1.451485,1.145841\H,0,4.391 863,0.529633,0.204226\C,0,2.875344,2.49777,-2.058096\C,0,2.716966,1.83 3174,-3.302784\C,0,3.568603,2.162522,-4.369881\H,0,3.432212,1.645389,- 5.320771\C,0,4.553789,3.143989,-4.269729\C,0,4.666971,3.828455,-3.0547 96\H,0,5.409041,4.621834,-2.956623\C,0,3.861564,3.52523,-1.954174\C,0, 1.642023,0.809951,-3.594814\H,0,1.978609,-0.210002,-3.37532\H,0,1.3732 17,0.844953,-4.659035\H,0,0.73985,0.985564,-3.005685\C,0,5.471017,3.45 8074,-5.429212\H,0,6.445244,2.960908,-5.304693\H,0,5.662636,4.536963,- 5.502957\H,0,5.041409,3.114785,-6.378968\C,0,4.065704,4.322212,-0.6809 88\H,0,3.146895,4.84453,-0.381636\H,0,4.858648,5.067648,-0.820111\H,0, 4.339843,3.663326,0.154945\C,0,0.757853,3.45445,-0.170939\C,0,0.720578 ,3.980515,1.152524\C,0,-0.122036,5.05818,1.444185\H,0,-0.147106,5.4389 33,2.465722\C,0,-0.922763,5.66063,0.472759\C,0,-0.882424,5.133962,-0.8 17979\H,0,-1.518794,5.571493,-1.587469\C,0,-0.070221,4.046231,-1.16446 2\C,0,1.569455,3.42474,2.274576\H,0,1.411622,2.352278,2.429246\H,0,1.3 38766,3.939057,3.215901\H,0,2.639796,3.542758,2.063582\C,0,-1.787462,6 .853807,0.798224\H,0,-1.276094,7.792516,0.534196\H,0,-2.023593,6.88962 9,1.868535\H,0,-2.730023,6.816044,0.238575\C,0,-0.162597,3.542912,-2.5 83815\H,0,0.813047,3.513531,-3.077889\H,0,-0.828185,4.188272,-3.170577 \H,0,-0.586027,2.529946,-2.600253\P,0,-2.410902,1.163958,-0.854854\P,0 ,-1.61501,-2.314699,-0.577881\Si,0,-0.96514,-0.285419,0.118658\C,0,-3. 070978,2.527124,0.206252\C,0,-4.000241,3.380308,-0.45507\C,0,-4.586341 ,4.436387,0.248799\H,0,-5.308301,5.069189,-0.269316\C,0,-4.272523,4.70 6696,1.583597\C,0,-3.324597,3.891842,2.20002\H,0,-3.044597,4.095809,3. 233776\C,0,-2.715975,2.811682,1.546477\C,0,-4.399894,3.192525,-1.90439 4\H,0,-5.002773,2.285332,-2.045854\H,0,-4.98388,4.053515,-2.251953\H,0 ,-3.515251,3.087247,-2.548593\C,0,-4.914233,5.862957,2.31353\H,0,-4.53 3448,6.823953,1.937635\H,0,-6.003858,5.865302,2.172177\H,0,-4.705719,5 .817052,3.389875\C,0,-1.733104,1.991011,2.342833\H,0,-0.766808,1.90513 5,1.835967\H,0,-1.553703,2.45024,3.322292\H,0,-2.108574,0.971272,2.512 344\C,0,-3.859814,0.068396,-1.239209\C,0,-3.878157,-0.513807,-2.534171 \C,0,-4.911627,-1.392074,-2.876349\H,0,-4.909261,-1.842066,-3.869841\C ,0,-5.936618,-1.715307,-1.982942\C,0,-5.916588,-1.117083,-0.722368\H,0 ,-6.698026,-1.363654,-0.004019\C,0,-4.900432,-0.238846,-0.327407\C,0,- 2.797805,-0.23728,-3.556913\H,0,-1.823451,-0.598373,-3.201986\H,0,-3.0 27089,-0.743532,-4.502942\H,0,-2.693713,0.839675,-3.748007\C,0,-7.0034 6,-2.718927,-2.347566\H,0,-6.725455,-3.716612,-1.976036\H,0,-7.968844, -2.456735,-1.894784\H,0,-7.133924,-2.787693,-3.43517\C,0,-4.964783,0.3 23444,1.072455\H,0,-5.338794,1.355917,1.07596\H,0,-5.624332,-0.293202, 1.694208\H,0,-3.974033,0.348641,1.53219\C,0,-3.033228,-3.078433,0.3333 06\C,0,-3.538753,-2.730211,1.610075\C,0,-4.769572,-3.262429,2.027614\H ,0,-5.157155,-2.968001,3.004084\C,0,-5.50218,-4.157718,1.252462\C,0,-4 .95501,-4.552594,0.026848\H,0,-5.488953,-5.278557,-0.587422\C,0,-3.754 534,-4.02668,-0.451712\C,0,-2.824009,-1.875003,2.631764\H,0,-3.519325, -1.16889,3.101056\H,0,-2.41185,-2.513948,3.425785\H,0,-1.990479,-1.308 117,2.212262\C,0,-6.848355,-4.674229,1.70266\H,0,-7.660765,-4.169787,1 .157249\H,0,-6.946624,-5.750843,1.508408\H,0,-7.004214,-4.49811,2.7743 68\C,0,-3.265474,-4.488119,-1.809394\H,0,-2.244424,-4.890078,-1.757971 \H,0,-3.924774,-5.270441,-2.205733\H,0,-3.25275,-3.649605,-2.51911\C,0 ,-0.153994,-3.448133,-0.532184\C,0,0.573724,-3.57349,-1.74582\C,0,1.70 1713,-4.40119,-1.786517\H,0,2.264397,-4.474578,-2.717433\C,0,2.133282, -5.123216,-0.671685\C,0,1.390349,-5.009332,0.506393\H,0,1.713337,-5.55 6712,1.392379\C,0,0.266176,-4.183705,0.603923\C,0,0.194623,-2.815739,- 2.999684\H,0,0.236118,-1.730703,-2.82773\H,0,0.883174,-3.060448,-3.818 108\H,0,-0.829418,-3.051869,-3.317514\C,0,3.386679,-5.961964,-0.717454 \H,0,3.255228,-6.901912,-0.164434\H,0,3.668234,-6.199935,-1.751114\H,0 ,4.220934,-5.415093,-0.256785\C,0,-0.422777,-4.064022,1.93861\H,0,-1.4 51164,-4.443619,1.903004\H,0,0.129416,-4.618189,2.707479\H,0,-0.473192 ,-3.012838,2.239914\\Version=ES64L-G09RevE.01\State=3-A\HF=-2369.88167 41\S2=2.010903\S2-1=0.\S2A=2.000063\RMSD=6.995e-09\Dipole=-0.5255027,- 0.074434,0.2076569\Quadrupole=3.2604668,-4.8617286,1.6012619,-0.851387 6,-6.0970835,4.523066\PG=C01 [X(C72H88P4Si2)]\\@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 1 days 6 hours 33 minutes 56.6 seconds. File lengths (MBytes): RWF= 6908 Int= 0 D2E= 0 Chk= 1526 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 1 22:00:59 2016.