/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_130496/Gau-78234.inp" -scrdir="/scratch/kji/LSF_130496/" Entering Link 1 = /usr/local/Chem-Apps/Gaussian/g09_e01/l1.exe PID= 78235. 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 17-Oct-2016 ****************************************** %chk=sisi_dim_minor_6311gcounter.chk %mem=32GB %nprocshared=8 Will use up to 8 processors via shared memory. Default route: CacheSize=163840 --------------------------------------- # b97d/6-311g(2d,p)/auto 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=-42,82=28/1,2,3; 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; ------------------------ si=si_minor_6311gcounter ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 in supermolecule Charge = 0 Multiplicity = 1 in fragment 1. Charge = 0 Multiplicity = 1 in fragment 2. P(Fragment=2) 2.11725 -1.58128 -1.40796 P(Fragment=1) -2.10622 -1.97013 -0.10866 Si(Fragment=1) -1.02466 -0.06513 0.36958 C(Fragment=2) 3.5415 -2.37414 -0.51653 C(Fragment=2) 4.4506 -3.02251 -1.40772 C(Fragment=2) 5.63032 -3.57888 -0.91017 H(Fragment=2) 6.3066 -4.07657 -1.60646 C(Fragment=2) 5.97237 -3.50573 0.44486 C(Fragment=2) 5.07707 -2.87327 1.30198 H(Fragment=2) 5.31659 -2.8074 2.36383 C(Fragment=2) 3.86265 -2.32145 0.86112 C(Fragment=2) 4.18738 -3.14291 -2.89705 H(Fragment=2) 3.23955 -3.65855 -3.10241 H(Fragment=2) 4.99639 -3.70468 -3.38043 H(Fragment=2) 4.11931 -2.15189 -3.36767 C(Fragment=2) 7.2673 -4.10049 0.94855 H(Fragment=2) 7.36548 -3.97533 2.03413 H(Fragment=2) 8.1345 -3.62301 0.46954 H(Fragment=2) 7.32307 -5.1748 0.72113 C(Fragment=2) 2.97054 -1.77574 1.94977 H(Fragment=2) 2.20521 -1.08933 1.5786 H(Fragment=2) 3.57149 -1.24495 2.69476 H(Fragment=2) 2.4539 -2.60252 2.45811 C(Fragment=2) 0.87881 -2.89948 -1.80121 C(Fragment=2) 0.24366 -2.80765 -3.06977 C(Fragment=2) -0.60684 -3.83481 -3.4873 H(Fragment=2) -1.08985 -3.74956 -4.46132 C(Fragment=2) -0.86254 -4.95712 -2.69209 C(Fragment=2) -0.26872 -5.01072 -1.43115 H(Fragment=2) -0.50129 -5.84318 -0.76751 C(Fragment=2) 0.58287 -4.00206 -0.96237 C(Fragment=2) 0.41717 -1.60736 -3.97433 H(Fragment=2) 0.0343 -0.69808 -3.49116 H(Fragment=2) -0.12875 -1.75181 -4.91476 H(Fragment=2) 1.47541 -1.42045 -4.20174 C(Fragment=2) -1.76822 -6.06322 -3.18138 H(Fragment=2) -2.68288 -5.65562 -3.63378 H(Fragment=2) -2.05752 -6.72931 -2.35935 H(Fragment=2) -1.26741 -6.67127 -3.94984 C(Fragment=2) 1.09394 -4.11349 0.45139 H(Fragment=2) 2.1542 -4.39518 0.48489 H(Fragment=2) 0.50863 -4.85228 1.00982 H(Fragment=2) 1.00068 -3.152 0.96368 C(Fragment=1) -2.22 -3.21973 1.26171 C(Fragment=1) -1.5695 -3.17374 2.52101 C(Fragment=1) -1.6026 -4.30303 3.35227 H(Fragment=1) -1.09684 -4.25109 4.31728 C(Fragment=1) -2.26528 -5.47919 2.99906 C(Fragment=1) -2.9289 -5.50074 1.76977 H(Fragment=1) -3.47508 -6.39724 1.47296 C(Fragment=1) -2.91721 -4.40807 0.89604 C(Fragment=1) -0.84851 -1.95736 3.05041 H(Fragment=1) 0.0473 -1.71688 2.46389 H(Fragment=1) -0.53622 -2.12195 4.08961 H(Fragment=1) -1.48824 -1.06603 3.02829 C(Fragment=1) -2.25411 -6.69012 3.90381 H(Fragment=1) -1.4553 -7.39062 3.61529 H(Fragment=1) -3.20486 -7.23645 3.84664 H(Fragment=1) -2.07998 -6.40242 4.94864 C(Fragment=1) -3.6703 -4.54312 -0.41005 H(Fragment=1) -4.53731 -3.87043 -0.44719 H(Fragment=1) -4.02299 -5.57314 -0.54245 H(Fragment=1) -3.02709 -4.28482 -1.2615 C(Fragment=1) -3.83523 -1.33515 -0.38607 C(Fragment=1) -4.2324 -1.18549 -1.74077 C(Fragment=1) -5.50426 -0.68051 -2.03077 H(Fragment=1) -5.79355 -0.55979 -3.07562 C(Fragment=1) -6.40684 -0.32181 -1.02626 C(Fragment=1) -6.01512 -0.50897 0.30058 H(Fragment=1) -6.70476 -0.23979 1.10087 C(Fragment=1) -4.75399 -1.01128 0.64474 C(Fragment=1) -3.32064 -1.53795 -2.89708 H(Fragment=1) -2.42499 -0.9033 -2.91384 H(Fragment=1) -3.84799 -1.40941 -3.85128 H(Fragment=1) -2.95814 -2.57046 -2.82647 C(Fragment=1) -7.74475 0.28943 -1.36425 H(Fragment=1) -8.12347 -0.08309 -2.32524 H(Fragment=1) -7.65175 1.38207 -1.44121 H(Fragment=1) -8.48944 0.07373 -0.58721 C(Fragment=1) -4.43673 -1.18677 2.11057 H(Fragment=1) -4.38255 -2.24884 2.38168 H(Fragment=1) -5.20629 -0.70583 2.72668 H(Fragment=1) -3.46893 -0.73952 2.36023 P(Fragment=1) -2.11729 1.58135 1.40792 P(Fragment=2) 2.10624 1.97023 0.10868 Si(Fragment=2) 1.02469 0.06526 -0.36963 C(Fragment=1) -3.54166 2.37402 0.51653 C(Fragment=1) -4.4509 3.02213 1.40777 C(Fragment=1) -5.63074 3.57828 0.91026 H(Fragment=1) -6.30714 4.07574 1.60659 C(Fragment=1) -5.97275 3.50521 -0.44478 C(Fragment=1) -5.07732 2.87298 -1.30194 H(Fragment=1) -5.31685 2.80712 -2.3638 C(Fragment=1) -3.8628 2.32136 -0.86112 C(Fragment=1) -4.18771 3.14245 2.89711 H(Fragment=1) -3.23996 3.6582 3.10253 H(Fragment=1) -4.99681 3.70407 3.38052 H(Fragment=1) -4.11953 2.1514 3.36765 C(Fragment=1) -7.26769 4.09997 -0.94846 H(Fragment=1) -7.36683 3.97298 -2.03374 H(Fragment=1) -8.13483 3.62398 -0.46787 H(Fragment=1) -7.32249 5.17474 -0.72293 C(Fragment=1) -2.97061 1.77588 -1.94982 H(Fragment=1) -2.2051 1.08963 -1.5787 H(Fragment=1) -3.57147 1.245 -2.69481 H(Fragment=1) -2.45418 2.6028 -2.45814 C(Fragment=1) -0.87891 2.89964 1.80109 C(Fragment=1) 0.60679 3.83505 3.48709 H(Fragment=1) 1.08984 3.74984 4.46109 C(Fragment=1) 0.86245 4.95733 2.69183 C(Fragment=1) 0.2686 5.01087 1.43091 H(Fragment=1) 0.50115 5.8433 0.76723 C(Fragment=1) -0.58301 4.0022 0.9622 C(Fragment=1) 1.76805 6.06351 3.18107 H(Fragment=1) 2.68217 5.65599 3.63461 H(Fragment=1) 2.05827 6.7289 2.35879 H(Fragment=1) 1.26673 6.67233 3.94861 C(Fragment=1) -1.09413 4.11357 -0.45154 H(Fragment=1) -2.15444 4.39505 -0.48501 H(Fragment=1) -0.50898 4.85247 -1.00998 H(Fragment=1) -1.00072 3.1521 -0.96386 C(Fragment=2) 2.22019 3.21981 -1.26171 C(Fragment=2) 1.56975 3.17385 -2.52101 C(Fragment=2) 1.60305 4.30313 -3.35232 H(Fragment=2) 1.09732 4.25124 -4.31736 C(Fragment=2) 2.26589 5.47918 -2.99916 C(Fragment=2) 2.92941 5.50072 -1.76978 H(Fragment=2) 3.47568 6.39716 -1.47296 C(Fragment=2) 2.9175 4.40811 -0.89602 C(Fragment=2) 0.8486 1.95757 -3.05042 H(Fragment=2) -0.04722 1.71717 -2.46388 H(Fragment=2) 0.53631 2.12221 -4.0896 H(Fragment=2) 1.48824 1.06617 -3.02834 C(Fragment=2) 2.25526 6.69004 -3.90401 H(Fragment=2) 1.46047 7.39365 -3.61201 H(Fragment=2) 3.20832 7.2328 -3.85113 H(Fragment=2) 2.0755 6.40287 -4.94802 C(Fragment=2) 3.67047 4.54313 0.41014 H(Fragment=2) 4.53743 3.87038 0.44737 H(Fragment=2) 4.02324 5.57311 0.54255 H(Fragment=2) 3.02717 4.28489 1.26154 C(Fragment=2) 3.83521 1.33519 0.38619 C(Fragment=2) 4.23233 1.18556 1.74091 C(Fragment=2) 5.50415 0.68056 2.03098 H(Fragment=2) 5.79339 0.55984 3.07585 C(Fragment=2) 6.40676 0.32178 1.02651 C(Fragment=2) 6.01511 0.50892 -0.30035 H(Fragment=2) 6.70476 0.23968 -1.10059 C(Fragment=2) 4.754 1.01127 -0.64458 C(Fragment=2) 3.32052 1.53808 2.89717 H(Fragment=2) 2.42482 0.9035 2.91387 H(Fragment=2) 3.84781 1.40951 3.8514 H(Fragment=2) 2.95811 2.57062 2.82653 C(Fragment=2) 7.7446 -0.28953 1.36462 H(Fragment=2) 8.1241 0.08432 2.3248 H(Fragment=2) 7.65115 -1.382 1.44338 H(Fragment=2) 8.48891 -0.07539 0.58679 C(Fragment=2) 4.43682 1.18673 -2.11043 H(Fragment=2) 4.38279 2.2488 -2.38158 H(Fragment=2) 5.20634 0.70567 -2.72648 H(Fragment=2) 3.46897 0.7396 -2.36012 C(Fragment=1) -0.42026 1.58615 3.99041 H(Fragment=1) -1.4611 1.43554 4.18755 H(Fragment=1) -0.01862 0.71764 3.51159 H(Fragment=1) 0.09629 1.75641 4.91188 C(Fragment=1) -0.24372 2.80786 3.06962 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 2.117307 -1.581104 -1.408124 2 15 0 -2.106159 -1.970009 -0.108829 3 14 0 -1.024628 -0.064996 0.369410 4 6 0 3.541569 -2.373939 -0.516694 5 6 0 4.450684 -3.022292 -1.407885 6 6 0 5.630408 -3.578648 -0.910334 7 1 0 6.306694 -4.076324 -1.606623 8 6 0 5.972457 -3.505489 0.444698 9 6 0 5.077144 -2.873041 1.301810 10 1 0 5.316665 -2.807176 2.363668 11 6 0 3.862718 -2.321247 0.860958 12 6 0 4.187460 -3.142703 -2.897212 13 1 0 3.239644 -3.658355 -3.102572 14 1 0 4.996481 -3.704454 -3.380597 15 1 0 4.119381 -2.151683 -3.367832 16 6 0 7.267393 -4.100237 0.948382 17 1 0 7.365570 -3.975071 2.033961 18 1 0 8.134593 -3.622739 0.469371 19 1 0 7.323184 -5.174542 0.720960 20 6 0 2.970604 -1.775549 1.949607 21 1 0 2.205260 -1.089153 1.578432 22 1 0 3.571546 -1.244752 2.694593 23 1 0 2.453974 -2.602331 2.457942 24 6 0 0.878886 -2.899321 -1.801378 25 6 0 0.243735 -2.807494 -3.069934 26 6 0 -0.606750 -3.834674 -3.487465 27 1 0 -1.089756 -3.749429 -4.461484 28 6 0 -0.862430 -4.956985 -2.692254 29 6 0 -0.268612 -5.010573 -1.431317 30 1 0 -0.501170 -5.843043 -0.767680 31 6 0 0.582963 -4.001906 -0.962539 32 6 0 0.417228 -1.607208 -3.974499 33 1 0 0.034347 -0.697934 -3.491323 34 1 0 -0.128688 -1.751658 -4.914921 35 1 0 1.475467 -1.420282 -4.201910 36 6 0 -1.768097 -6.063097 -3.181547 37 1 0 -2.682758 -5.655510 -3.633947 38 1 0 -2.057387 -6.729196 -2.359512 39 1 0 -1.267276 -6.671141 -3.950008 40 6 0 1.094037 -4.113329 0.451223 41 1 0 2.154300 -4.394998 0.484726 42 1 0 0.508738 -4.852119 1.009655 43 1 0 1.000766 -3.151834 0.963514 44 6 0 -2.219915 -3.219618 1.261542 45 6 0 -1.569418 -3.173611 2.520840 46 6 0 -1.602505 -4.302903 3.352099 47 1 0 -1.096746 -4.250955 4.317116 48 6 0 -2.265161 -5.479071 2.998889 49 6 0 -2.928783 -5.500639 1.769600 50 1 0 -3.474952 -6.397142 1.472798 51 6 0 -2.917109 -4.407965 0.895872 52 6 0 -0.848446 -1.957220 3.050247 53 1 0 0.047365 -1.716735 2.463722 54 1 0 -0.536150 -2.121806 4.089440 55 1 0 -1.488186 -1.065905 3.028128 56 6 0 -2.253977 -6.690003 3.903646 57 1 0 -1.455156 -7.390492 3.615128 58 1 0 -3.204713 -7.236347 3.846478 59 1 0 -2.079850 -6.402303 4.948476 60 6 0 -3.670193 -4.543028 -0.410217 61 1 0 -4.537218 -3.870353 -0.447357 62 1 0 -4.022875 -5.573047 -0.542615 63 1 0 -3.026991 -4.284717 -1.261670 64 6 0 -3.835177 -1.335058 -0.386234 65 6 0 -4.232347 -1.185404 -1.740931 66 6 0 -5.504213 -0.680447 -2.030937 67 1 0 -5.793509 -0.559726 -3.075785 68 6 0 -6.406796 -0.321754 -1.026429 69 6 0 -6.015079 -0.508912 0.300418 70 1 0 -6.704718 -0.239745 1.100701 71 6 0 -4.753943 -1.011204 0.644576 72 6 0 -3.320582 -1.537853 -2.897241 73 1 0 -2.424944 -0.903186 -2.914003 74 1 0 -3.847933 -1.409320 -3.851450 75 1 0 -2.958067 -2.570358 -2.826635 76 6 0 -7.744717 0.289465 -1.364411 77 1 0 -8.123430 -0.083060 -2.325405 78 1 0 -7.651732 1.382102 -1.441371 79 1 0 -8.489402 0.073754 -0.587377 80 6 0 -4.436678 -1.186685 2.110405 81 1 0 -4.382481 -2.248752 2.381517 82 1 0 -5.206240 -0.705763 2.726513 83 1 0 -3.468886 -0.739418 2.360060 84 15 0 -2.117277 1.581462 1.407753 85 15 0 2.106243 1.970413 0.108512 86 14 0 1.024724 0.065419 -0.369800 87 6 0 -3.541664 2.374118 0.516366 88 6 0 -4.450913 3.022210 1.407603 89 6 0 -5.630757 3.578348 0.910097 90 1 0 -6.307168 4.075795 1.606427 91 6 0 -5.972765 3.505266 -0.444950 92 6 0 -5.077329 2.873056 -1.302106 93 1 0 -5.316856 2.807185 -2.363963 94 6 0 -3.862803 2.321454 -0.861289 95 6 0 -4.187726 3.142536 2.896942 96 1 0 -3.239984 3.658297 3.102363 97 1 0 -4.996827 3.704146 3.380356 98 1 0 -4.119531 2.151489 3.367484 99 6 0 -7.267711 4.100013 -0.948621 100 1 0 -7.366849 3.973019 -2.033903 101 1 0 -8.134846 3.624002 -0.468036 102 1 0 -7.322532 5.174777 -0.723097 103 6 0 -2.970602 1.775986 -1.949984 104 1 0 -2.205085 1.089746 -1.578867 105 1 0 -3.571455 1.245091 -2.694974 106 1 0 -2.454183 2.602911 -2.458302 107 6 0 -0.878921 2.899775 1.800927 108 6 0 0.606771 3.835206 3.486923 109 1 0 1.089815 3.750001 4.460925 110 6 0 0.862413 4.957487 2.691668 111 6 0 0.268555 5.011019 1.430743 112 1 0 0.501093 5.843460 0.767062 113 6 0 -0.583033 4.002338 0.962038 114 6 0 1.767997 6.063688 3.180909 115 1 0 2.682124 5.656178 3.634443 116 1 0 2.058199 6.729076 2.358619 117 1 0 1.266669 6.672493 3.948441 118 6 0 -1.094159 4.113698 -0.451709 119 1 0 -2.154472 4.395167 -0.485179 120 1 0 -0.509018 4.852612 -1.010143 121 1 0 -1.000729 3.152230 -0.964030 122 6 0 2.220177 3.219992 -1.261872 123 6 0 1.569733 3.174023 -2.521171 124 6 0 1.603022 4.303300 -3.352490 125 1 0 1.097294 4.251400 -4.317524 126 6 0 2.265840 5.479360 -2.999325 127 6 0 2.929359 5.500916 -1.769950 128 1 0 3.475618 6.397361 -1.473129 129 6 0 2.917473 4.408305 -0.896188 130 6 0 0.848608 1.957726 -3.050584 131 1 0 -0.047215 1.717317 -2.464046 132 1 0 0.536312 2.122364 -4.089769 133 1 0 1.488255 1.066341 -3.028503 134 6 0 2.255196 6.690222 -3.904180 135 1 0 1.460394 7.393822 -3.612176 136 1 0 3.208246 7.232996 -3.851292 137 1 0 2.075434 6.403047 -4.948187 138 6 0 3.670437 4.543330 0.409973 139 1 0 4.537408 3.870591 0.447208 140 1 0 4.023189 5.573322 0.542387 141 1 0 3.027137 4.285082 1.261370 142 6 0 3.835229 1.335400 0.386020 143 6 0 4.232346 1.185770 1.740743 144 6 0 5.504176 0.680788 2.030816 145 1 0 5.793417 0.560079 3.075681 146 6 0 6.406786 0.322026 1.026346 147 6 0 6.015132 0.509161 -0.300514 148 1 0 6.704791 0.239930 -1.100759 149 6 0 4.754018 1.011490 -0.644742 150 6 0 3.320536 1.538277 2.896999 151 1 0 2.424845 0.903685 2.913708 152 1 0 3.847821 1.409711 3.851238 153 1 0 2.958110 2.570813 2.826366 154 6 0 7.744640 -0.289265 1.364456 155 1 0 8.124129 0.084592 2.324632 156 1 0 7.651203 -1.381737 1.443218 157 1 0 8.488941 -0.075116 0.586628 158 6 0 4.436837 1.186944 -2.110593 159 1 0 4.382795 2.249010 -2.381749 160 1 0 5.206362 0.705892 -2.726645 161 1 0 3.468998 0.739801 -2.360281 162 6 0 -0.420246 1.586288 3.990248 163 1 0 -1.461088 1.435667 4.187382 164 1 0 -0.018594 0.717783 3.511422 165 1 0 0.096295 1.756561 4.911710 166 6 0 -0.243724 2.808003 3.069458 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0301228 0.0257542 0.0186931 Counterpoise: doing full dimer calculation. Standard basis: 6-311G(2d,p) (5D, 7F) 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 16998.4517971138 Hartrees. 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. Nuclear repulsion after empirical dispersion term = 16997.9886299927 Hartrees. Standard density basis: Auto (5D, 7F) 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.33D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.97D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 16.9189700011 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. 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. EnCoef did 8 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB97D) = -4739.92342113 A.U. after 21 cycles NFock= 21 Conv=0.33D-08 -V/T= 2.0031 Hyperfine terms turned off by default for NAtoms > 100. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.25160 -76.25155 -76.24907 -76.24904 -65.36198 Alpha occ. eigenvalues -- -65.36196 -9.90640 -9.90640 -9.90622 -9.90622 Alpha occ. eigenvalues -- -9.90596 -9.90596 -9.90440 -9.90437 -9.90437 Alpha occ. eigenvalues -- -9.90423 -9.90421 -9.90361 -9.90348 -9.90346 Alpha occ. eigenvalues -- -9.90279 -9.90274 -9.90221 -9.90218 -9.90172 Alpha occ. eigenvalues -- -9.90172 -9.90170 -9.90169 -9.90128 -9.90123 Alpha occ. eigenvalues -- -9.90002 -9.89998 -9.89970 -9.89969 -9.89952 Alpha occ. eigenvalues -- -9.89948 -9.89931 -9.89927 -9.89570 -9.89570 Alpha occ. eigenvalues -- -9.89335 -9.89334 -9.89224 -9.89220 -9.89006 Alpha occ. eigenvalues -- -9.89003 -9.88592 -9.88592 -9.88590 -9.88582 Alpha occ. eigenvalues -- -9.88576 -9.88569 -9.88568 -9.88541 -9.88540 Alpha occ. eigenvalues -- -9.88531 -9.88529 -9.88519 -9.88511 -9.88411 Alpha occ. eigenvalues -- -9.88400 -9.88392 -9.88387 -9.88329 -9.88313 Alpha occ. eigenvalues -- -9.88235 -9.88231 -9.88227 -9.88224 -9.88203 Alpha occ. eigenvalues -- -9.88195 -9.88168 -9.88167 -9.87887 -9.87746 Alpha occ. eigenvalues -- -9.87744 -9.87596 -9.87593 -6.32537 -6.32532 Alpha occ. eigenvalues -- -6.32247 -6.32245 -5.07269 -5.07253 -4.54948 Alpha occ. eigenvalues -- -4.54944 -4.54935 -4.54931 -4.54663 -4.54661 Alpha occ. eigenvalues -- -4.54648 -4.54646 -4.54445 -4.54440 -4.54149 Alpha occ. eigenvalues -- -4.54147 -3.48886 -3.48884 -3.48745 -3.48735 Alpha occ. eigenvalues -- -3.48730 -3.48615 -0.78092 -0.78039 -0.77916 Alpha occ. eigenvalues -- -0.77833 -0.77583 -0.77516 -0.77441 -0.77413 Alpha occ. eigenvalues -- -0.71069 -0.71063 -0.70859 -0.70834 -0.70574 Alpha occ. eigenvalues -- -0.70514 -0.70387 -0.70330 -0.70266 -0.70200 Alpha occ. eigenvalues -- -0.70074 -0.70057 -0.69902 -0.69883 -0.69842 Alpha occ. eigenvalues -- -0.69817 -0.63170 -0.63100 -0.62885 -0.62856 Alpha occ. eigenvalues -- -0.62805 -0.62751 -0.62731 -0.62664 -0.62517 Alpha occ. eigenvalues -- -0.62434 -0.62368 -0.62336 -0.60852 -0.60816 Alpha occ. eigenvalues -- -0.60737 -0.60700 -0.60671 -0.60595 -0.60477 Alpha occ. eigenvalues -- -0.60388 -0.60279 -0.60196 -0.60153 -0.60080 Alpha occ. eigenvalues -- -0.55700 -0.55100 -0.54187 -0.54139 -0.51069 Alpha occ. eigenvalues -- -0.51047 -0.50933 -0.50925 -0.50749 -0.50690 Alpha occ. eigenvalues -- -0.50658 -0.50628 -0.50482 -0.50453 -0.50311 Alpha occ. eigenvalues -- -0.50309 -0.49580 -0.48839 -0.48255 -0.48243 Alpha occ. eigenvalues -- -0.45487 -0.43300 -0.43030 -0.43006 -0.42919 Alpha occ. eigenvalues -- -0.42907 -0.42675 -0.42603 -0.42166 -0.42116 Alpha occ. eigenvalues -- -0.42108 -0.42105 -0.41987 -0.41350 -0.40356 Alpha occ. eigenvalues -- -0.40245 -0.39128 -0.38928 -0.38908 -0.38376 Alpha occ. eigenvalues -- -0.38337 -0.38023 -0.37829 -0.37811 -0.37619 Alpha occ. eigenvalues -- -0.37500 -0.37489 -0.37363 -0.37283 -0.37157 Alpha occ. eigenvalues -- -0.37058 -0.37035 -0.36908 -0.36874 -0.36692 Alpha occ. eigenvalues -- -0.36545 -0.36426 -0.36366 -0.36288 -0.36258 Alpha occ. eigenvalues -- -0.36184 -0.35811 -0.35766 -0.35732 -0.35516 Alpha occ. eigenvalues -- -0.35496 -0.35379 -0.35296 -0.35209 -0.35135 Alpha occ. eigenvalues -- -0.35120 -0.35075 -0.34999 -0.34944 -0.34914 Alpha occ. eigenvalues -- -0.34829 -0.34783 -0.34706 -0.34682 -0.34611 Alpha occ. eigenvalues -- -0.34542 -0.34499 -0.34376 -0.34313 -0.34310 Alpha occ. eigenvalues -- -0.34295 -0.34130 -0.34083 -0.34052 -0.33957 Alpha occ. eigenvalues -- -0.33942 -0.33927 -0.33795 -0.33772 -0.33101 Alpha occ. eigenvalues -- -0.32999 -0.32737 -0.32608 -0.31873 -0.31713 Alpha occ. eigenvalues -- -0.31684 -0.31618 -0.31405 -0.31242 -0.31150 Alpha occ. eigenvalues -- -0.31096 -0.30970 -0.30904 -0.30470 -0.29813 Alpha occ. eigenvalues -- -0.29678 -0.29644 -0.29218 -0.29061 -0.29027 Alpha occ. eigenvalues -- -0.28949 -0.28834 -0.28752 -0.28650 -0.28583 Alpha occ. eigenvalues -- -0.28569 -0.28527 -0.28395 -0.28245 -0.28055 Alpha occ. eigenvalues -- -0.28018 -0.27776 -0.27586 -0.27080 -0.26919 Alpha occ. eigenvalues -- -0.26708 -0.26632 -0.25155 -0.21893 -0.21714 Alpha occ. eigenvalues -- -0.21551 -0.21071 -0.20858 -0.20732 -0.20531 Alpha occ. eigenvalues -- -0.20505 -0.20381 -0.20314 -0.20121 -0.19978 Alpha occ. eigenvalues -- -0.19846 -0.19773 -0.19727 -0.19633 -0.18347 Alpha occ. eigenvalues -- -0.17033 -0.16733 -0.16343 -0.14264 Alpha virt. eigenvalues -- -0.07711 -0.05031 -0.04518 -0.04257 -0.03900 Alpha virt. eigenvalues -- -0.03733 -0.03628 -0.03159 -0.02786 -0.02704 Alpha virt. eigenvalues -- -0.02658 -0.02575 -0.02221 -0.01971 -0.01909 Alpha virt. eigenvalues -- -0.01672 -0.01627 -0.01495 -0.00376 -0.00310 Alpha virt. eigenvalues -- 0.01287 0.02037 0.02245 0.02736 0.03013 Alpha virt. eigenvalues -- 0.03095 0.03244 0.03566 0.04104 0.04290 Alpha virt. eigenvalues -- 0.04569 0.04761 0.04952 0.04960 0.05279 Alpha virt. eigenvalues -- 0.05296 0.05378 0.05535 0.05823 0.05901 Alpha virt. eigenvalues -- 0.05982 0.06224 0.06346 0.06565 0.06689 Alpha virt. eigenvalues -- 0.06854 0.07117 0.07199 0.07276 0.07544 Alpha virt. eigenvalues -- 0.07617 0.07861 0.07891 0.07945 0.08009 Alpha virt. eigenvalues -- 0.08065 0.08141 0.08286 0.08531 0.08557 Alpha virt. eigenvalues -- 0.08765 0.08880 0.08945 0.09295 0.09324 Alpha virt. eigenvalues -- 0.09430 0.09692 0.09780 0.10060 0.10070 Alpha virt. eigenvalues -- 0.10169 0.10300 0.10600 0.10685 0.10724 Alpha virt. eigenvalues -- 0.10807 0.10967 0.11262 0.11535 0.11764 Alpha virt. eigenvalues -- 0.11923 0.11954 0.11994 0.12232 0.12267 Alpha virt. eigenvalues -- 0.12323 0.12345 0.12445 0.12758 0.12762 Alpha virt. eigenvalues -- 0.12913 0.12958 0.13085 0.13131 0.13313 Alpha virt. eigenvalues -- 0.13474 0.13602 0.13707 0.13933 0.14039 Alpha virt. eigenvalues -- 0.14217 0.14421 0.14503 0.14535 0.14713 Alpha virt. eigenvalues -- 0.15012 0.15242 0.15293 0.15409 0.15463 Alpha virt. eigenvalues -- 0.15873 0.15930 0.16161 0.16243 0.16386 Alpha virt. eigenvalues -- 0.16490 0.16875 0.16973 0.17274 0.17603 Alpha virt. eigenvalues -- 0.17797 0.18123 0.18153 0.18263 0.18350 Alpha virt. eigenvalues -- 0.18396 0.18424 0.18689 0.18863 0.18894 Alpha virt. eigenvalues -- 0.19298 0.19562 0.19819 0.19956 0.19983 Alpha virt. eigenvalues -- 0.20319 0.20435 0.20456 0.20583 0.20682 Alpha virt. eigenvalues -- 0.21154 0.21358 0.21403 0.21842 0.21902 Alpha virt. eigenvalues -- 0.21958 0.22175 0.22205 0.22532 0.22601 Alpha virt. eigenvalues -- 0.22824 0.22986 0.23375 0.23528 0.23601 Alpha virt. eigenvalues -- 0.23762 0.23942 0.24048 0.24445 0.24521 Alpha virt. eigenvalues -- 0.24621 0.24795 0.25167 0.25476 0.25506 Alpha virt. eigenvalues -- 0.25664 0.25743 0.25946 0.26083 0.26132 Alpha virt. eigenvalues -- 0.26311 0.26417 0.26692 0.26876 0.26965 Alpha virt. eigenvalues -- 0.27023 0.27198 0.27413 0.27422 0.27537 Alpha virt. eigenvalues -- 0.27572 0.27657 0.27990 0.28049 0.28086 Alpha virt. eigenvalues -- 0.28316 0.28591 0.28680 0.28752 0.28863 Alpha virt. eigenvalues -- 0.28972 0.29078 0.29129 0.29331 0.29392 Alpha virt. eigenvalues -- 0.29530 0.29646 0.29737 0.29753 0.30040 Alpha virt. eigenvalues -- 0.30064 0.30081 0.30256 0.30292 0.30525 Alpha virt. eigenvalues -- 0.30611 0.30663 0.30745 0.30778 0.31064 Alpha virt. eigenvalues -- 0.31106 0.31437 0.31452 0.31588 0.31600 Alpha virt. eigenvalues -- 0.31678 0.31992 0.32048 0.32222 0.32315 Alpha virt. eigenvalues -- 0.32534 0.32569 0.32665 0.32799 0.32868 Alpha virt. eigenvalues -- 0.33111 0.33273 0.33304 0.33584 0.33686 Alpha virt. eigenvalues -- 0.33840 0.33846 0.34102 0.34175 0.34604 Alpha virt. eigenvalues -- 0.34768 0.34848 0.34973 0.35320 0.35377 Alpha virt. eigenvalues -- 0.35752 0.35985 0.36012 0.36103 0.36562 Alpha virt. eigenvalues -- 0.36629 0.36886 0.37103 0.37251 0.37294 Alpha virt. eigenvalues -- 0.37522 0.37857 0.38033 0.38277 0.38414 Alpha virt. eigenvalues -- 0.38442 0.38768 0.39059 0.39136 0.39269 Alpha virt. eigenvalues -- 0.39354 0.39473 0.39613 0.39638 0.39846 Alpha virt. eigenvalues -- 0.39917 0.40138 0.40193 0.40310 0.40333 Alpha virt. eigenvalues -- 0.40628 0.40755 0.40995 0.41080 0.41098 Alpha virt. eigenvalues -- 0.41251 0.41323 0.41342 0.41435 0.41707 Alpha virt. eigenvalues -- 0.41879 0.42233 0.42249 0.42320 0.42368 Alpha virt. eigenvalues -- 0.42748 0.42785 0.42873 0.42912 0.43125 Alpha virt. eigenvalues -- 0.43205 0.43214 0.43583 0.43994 0.44169 Alpha virt. eigenvalues -- 0.44207 0.44381 0.44529 0.44595 0.44826 Alpha virt. eigenvalues -- 0.44964 0.45139 0.45214 0.45450 0.45638 Alpha virt. eigenvalues -- 0.45647 0.45888 0.46072 0.46136 0.46380 Alpha virt. eigenvalues -- 0.46685 0.46744 0.46845 0.46868 0.47059 Alpha virt. eigenvalues -- 0.47120 0.47298 0.47560 0.47807 0.47839 Alpha virt. eigenvalues -- 0.48119 0.48194 0.48292 0.48750 0.48767 Alpha virt. eigenvalues -- 0.49021 0.49080 0.49166 0.49280 0.49371 Alpha virt. eigenvalues -- 0.49543 0.49687 0.49802 0.49823 0.50153 Alpha virt. eigenvalues -- 0.50189 0.50336 0.50593 0.50741 0.50776 Alpha virt. eigenvalues -- 0.50797 0.51131 0.51305 0.51356 0.51477 Alpha virt. eigenvalues -- 0.51790 0.51824 0.51914 0.51994 0.52141 Alpha virt. eigenvalues -- 0.52250 0.52296 0.52348 0.52397 0.52532 Alpha virt. eigenvalues -- 0.52611 0.52711 0.52975 0.53058 0.53143 Alpha virt. eigenvalues -- 0.53263 0.53289 0.53482 0.53595 0.53640 Alpha virt. eigenvalues -- 0.53780 0.53985 0.53992 0.54174 0.54317 Alpha virt. eigenvalues -- 0.54344 0.54416 0.54557 0.54846 0.54880 Alpha virt. eigenvalues -- 0.54955 0.55131 0.55230 0.55468 0.55499 Alpha virt. eigenvalues -- 0.55525 0.55561 0.55812 0.55849 0.56073 Alpha virt. eigenvalues -- 0.56147 0.56188 0.56363 0.56381 0.56428 Alpha virt. eigenvalues -- 0.56493 0.56778 0.56832 0.56900 0.57075 Alpha virt. eigenvalues -- 0.57358 0.57454 0.57501 0.57543 0.57909 Alpha virt. eigenvalues -- 0.57954 0.57998 0.58082 0.58228 0.58287 Alpha virt. eigenvalues -- 0.58466 0.58509 0.58645 0.58715 0.58966 Alpha virt. eigenvalues -- 0.59085 0.59254 0.59293 0.59443 0.59550 Alpha virt. eigenvalues -- 0.59563 0.59693 0.59807 0.59921 0.59992 Alpha virt. eigenvalues -- 0.60218 0.60320 0.60584 0.60633 0.60783 Alpha virt. eigenvalues -- 0.60817 0.61006 0.61100 0.61294 0.61430 Alpha virt. eigenvalues -- 0.61596 0.61662 0.61956 0.62092 0.62163 Alpha virt. eigenvalues -- 0.62311 0.62362 0.62547 0.62581 0.62649 Alpha virt. eigenvalues -- 0.62903 0.63004 0.63022 0.63384 0.63493 Alpha virt. eigenvalues -- 0.63551 0.63625 0.63737 0.63892 0.64039 Alpha virt. eigenvalues -- 0.64252 0.64347 0.64534 0.64604 0.64631 Alpha virt. eigenvalues -- 0.64795 0.64919 0.65045 0.65308 0.65459 Alpha virt. eigenvalues -- 0.65677 0.65772 0.66219 0.66427 0.66451 Alpha virt. eigenvalues -- 0.66755 0.66787 0.66852 0.67151 0.67215 Alpha virt. eigenvalues -- 0.67393 0.67546 0.67724 0.67957 0.68008 Alpha virt. eigenvalues -- 0.68265 0.68389 0.68547 0.68628 0.68975 Alpha virt. eigenvalues -- 0.68989 0.69076 0.69441 0.69524 0.69651 Alpha virt. eigenvalues -- 0.69702 0.69756 0.69830 0.70040 0.70090 Alpha virt. eigenvalues -- 0.70519 0.70665 0.70805 0.70919 0.71362 Alpha virt. eigenvalues -- 0.71374 0.71693 0.71707 0.71745 0.71952 Alpha virt. eigenvalues -- 0.72138 0.72155 0.72440 0.72511 0.72578 Alpha virt. eigenvalues -- 0.72750 0.72877 0.72952 0.73163 0.73350 Alpha virt. eigenvalues -- 0.73669 0.73678 0.73721 0.74097 0.74109 Alpha virt. eigenvalues -- 0.74166 0.74502 0.74628 0.74886 0.74986 Alpha virt. eigenvalues -- 0.75131 0.75311 0.75419 0.75432 0.75499 Alpha virt. eigenvalues -- 0.75809 0.75820 0.76176 0.76368 0.76596 Alpha virt. eigenvalues -- 0.76787 0.77042 0.77185 0.77223 0.77494 Alpha virt. eigenvalues -- 0.77621 0.77844 0.77908 0.78122 0.78504 Alpha virt. eigenvalues -- 0.78616 0.78729 0.78907 0.78938 0.79068 Alpha virt. eigenvalues -- 0.79129 0.79295 0.79331 0.79586 0.79621 Alpha virt. eigenvalues -- 0.79995 0.80055 0.80357 0.80399 0.80447 Alpha virt. eigenvalues -- 0.80482 0.80894 0.81049 0.81302 0.81532 Alpha virt. eigenvalues -- 0.81699 0.81926 0.82087 0.82115 0.82423 Alpha virt. eigenvalues -- 0.82472 0.82670 0.82849 0.82990 0.83006 Alpha virt. eigenvalues -- 0.83198 0.83389 0.83539 0.84008 0.84125 Alpha virt. eigenvalues -- 0.84268 0.84523 0.84724 0.84889 0.84893 Alpha virt. eigenvalues -- 0.85041 0.85149 0.85323 0.85474 0.85634 Alpha virt. eigenvalues -- 0.85736 0.86161 0.86263 0.86470 0.86696 Alpha virt. eigenvalues -- 0.87051 0.87069 0.87173 0.87435 0.88033 Alpha virt. eigenvalues -- 0.88333 0.88429 0.88547 0.88749 0.88800 Alpha virt. eigenvalues -- 0.88979 0.89369 0.89459 0.89697 0.89918 Alpha virt. eigenvalues -- 0.90034 0.90395 0.90574 0.90660 0.90685 Alpha virt. eigenvalues -- 0.90991 0.91061 0.91622 0.91633 0.91651 Alpha virt. eigenvalues -- 0.91763 0.92190 0.92303 0.92578 0.92861 Alpha virt. eigenvalues -- 0.92905 0.92978 0.93093 0.93133 0.93283 Alpha virt. eigenvalues -- 0.93851 0.93975 0.94013 0.94243 0.94425 Alpha virt. eigenvalues -- 0.94677 0.94953 0.95049 0.95229 0.95389 Alpha virt. eigenvalues -- 0.95558 0.96239 0.96407 0.96486 0.96607 Alpha virt. eigenvalues -- 0.96615 0.96688 0.96859 0.97071 0.97117 Alpha virt. eigenvalues -- 0.97345 0.97374 0.97660 0.97700 0.97893 Alpha virt. eigenvalues -- 0.98238 0.98496 0.98571 0.98619 0.98872 Alpha virt. eigenvalues -- 0.99032 0.99106 0.99535 0.99751 0.99760 Alpha virt. eigenvalues -- 0.99938 1.00267 1.00354 1.00524 1.00611 Alpha virt. eigenvalues -- 1.00681 1.00947 1.00987 1.01283 1.01377 Alpha virt. eigenvalues -- 1.01452 1.01867 1.01882 1.02094 1.02323 Alpha virt. eigenvalues -- 1.02417 1.02501 1.02929 1.03006 1.03164 Alpha virt. eigenvalues -- 1.03485 1.03647 1.03693 1.04285 1.04387 Alpha virt. eigenvalues -- 1.04562 1.04618 1.04713 1.05076 1.05491 Alpha virt. eigenvalues -- 1.05504 1.05807 1.05825 1.05974 1.06342 Alpha virt. eigenvalues -- 1.06646 1.06764 1.06832 1.07128 1.07348 Alpha virt. eigenvalues -- 1.07400 1.07510 1.07784 1.07870 1.07918 Alpha virt. eigenvalues -- 1.07939 1.08333 1.08726 1.08803 1.09032 Alpha virt. eigenvalues -- 1.09573 1.09654 1.09908 1.09913 1.09979 Alpha virt. eigenvalues -- 1.10316 1.10405 1.10653 1.10832 1.11097 Alpha virt. eigenvalues -- 1.11394 1.11501 1.11804 1.12146 1.12170 Alpha virt. eigenvalues -- 1.12375 1.12464 1.12531 1.13171 1.13440 Alpha virt. eigenvalues -- 1.13497 1.13639 1.13912 1.14045 1.14291 Alpha virt. eigenvalues -- 1.14427 1.14655 1.14808 1.15227 1.15270 Alpha virt. eigenvalues -- 1.15395 1.15638 1.15759 1.16033 1.16070 Alpha virt. eigenvalues -- 1.16286 1.16320 1.16376 1.17156 1.17210 Alpha virt. eigenvalues -- 1.17360 1.17595 1.17643 1.17833 1.17915 Alpha virt. eigenvalues -- 1.18118 1.18169 1.18262 1.18518 1.18743 Alpha virt. eigenvalues -- 1.18813 1.18925 1.19212 1.19253 1.19597 Alpha virt. eigenvalues -- 1.19664 1.19750 1.19840 1.19886 1.20048 Alpha virt. eigenvalues -- 1.20241 1.20365 1.20690 1.20703 1.20762 Alpha virt. eigenvalues -- 1.21022 1.21180 1.21499 1.21673 1.21752 Alpha virt. eigenvalues -- 1.21856 1.22022 1.22061 1.22527 1.22665 Alpha virt. eigenvalues -- 1.22859 1.22866 1.23262 1.23352 1.23430 Alpha virt. eigenvalues -- 1.23566 1.23753 1.23869 1.23929 1.24132 Alpha virt. eigenvalues -- 1.24480 1.24804 1.25073 1.25184 1.25194 Alpha virt. eigenvalues -- 1.25475 1.25848 1.26186 1.26262 1.26739 Alpha virt. eigenvalues -- 1.26859 1.27072 1.27126 1.27278 1.27425 Alpha virt. eigenvalues -- 1.27782 1.27805 1.27993 1.28098 1.28313 Alpha virt. eigenvalues -- 1.28532 1.28553 1.28923 1.29116 1.29154 Alpha virt. eigenvalues -- 1.29564 1.29588 1.29882 1.30031 1.30269 Alpha virt. eigenvalues -- 1.30279 1.30739 1.30852 1.31142 1.31327 Alpha virt. eigenvalues -- 1.31458 1.31601 1.31786 1.31991 1.32152 Alpha virt. eigenvalues -- 1.32277 1.32545 1.32609 1.32827 1.33020 Alpha virt. eigenvalues -- 1.33062 1.33418 1.33470 1.33724 1.33945 Alpha virt. eigenvalues -- 1.34328 1.34530 1.34575 1.34699 1.34939 Alpha virt. eigenvalues -- 1.35249 1.35426 1.35678 1.35971 1.36006 Alpha virt. eigenvalues -- 1.36038 1.36392 1.36535 1.36623 1.37208 Alpha virt. eigenvalues -- 1.37225 1.37361 1.37626 1.37782 1.37818 Alpha virt. eigenvalues -- 1.37885 1.38044 1.38601 1.38829 1.38985 Alpha virt. eigenvalues -- 1.39276 1.39394 1.39431 1.39670 1.40054 Alpha virt. eigenvalues -- 1.40137 1.40419 1.40451 1.40599 1.40665 Alpha virt. eigenvalues -- 1.40736 1.41348 1.41439 1.41659 1.41806 Alpha virt. eigenvalues -- 1.42069 1.42164 1.42430 1.42778 1.43194 Alpha virt. eigenvalues -- 1.43243 1.43424 1.43918 1.44102 1.44132 Alpha virt. eigenvalues -- 1.44263 1.44571 1.44724 1.45140 1.45234 Alpha virt. eigenvalues -- 1.45366 1.45671 1.45931 1.46005 1.46258 Alpha virt. eigenvalues -- 1.46972 1.47018 1.47173 1.47379 1.47839 Alpha virt. eigenvalues -- 1.47976 1.48117 1.48351 1.48556 1.48938 Alpha virt. eigenvalues -- 1.48998 1.49481 1.49850 1.50129 1.50384 Alpha virt. eigenvalues -- 1.50812 1.51082 1.51767 1.52322 1.52582 Alpha virt. eigenvalues -- 1.52643 1.53746 1.53772 1.53979 1.54028 Alpha virt. eigenvalues -- 1.54669 1.54972 1.55422 1.55468 1.55891 Alpha virt. eigenvalues -- 1.56654 1.57590 1.57702 1.57918 1.58024 Alpha virt. eigenvalues -- 1.58422 1.58851 1.59192 1.59489 1.60003 Alpha virt. eigenvalues -- 1.60475 1.60530 1.60757 1.60779 1.61128 Alpha virt. eigenvalues -- 1.61560 1.61942 1.62085 1.62195 1.62416 Alpha virt. eigenvalues -- 1.62614 1.62639 1.63109 1.63373 1.63636 Alpha virt. eigenvalues -- 1.63808 1.64173 1.64358 1.64628 1.64925 Alpha virt. eigenvalues -- 1.65548 1.65566 1.65701 1.66254 1.66369 Alpha virt. eigenvalues -- 1.66487 1.67051 1.67216 1.67305 1.67966 Alpha virt. eigenvalues -- 1.68086 1.68274 1.68546 1.69168 1.69358 Alpha virt. eigenvalues -- 1.69564 1.69779 1.69857 1.70750 1.70855 Alpha virt. eigenvalues -- 1.70879 1.71016 1.71465 1.71532 1.71593 Alpha virt. eigenvalues -- 1.71613 1.72103 1.72708 1.72858 1.73362 Alpha virt. eigenvalues -- 1.73909 1.73995 1.74206 1.74418 1.74725 Alpha virt. eigenvalues -- 1.74904 1.74970 1.75560 1.75617 1.75900 Alpha virt. eigenvalues -- 1.75955 1.76162 1.76320 1.76573 1.76715 Alpha virt. eigenvalues -- 1.77030 1.77286 1.77401 1.77835 1.77935 Alpha virt. eigenvalues -- 1.78007 1.78364 1.78492 1.78693 1.79113 Alpha virt. eigenvalues -- 1.79704 1.79920 1.80535 1.80638 1.81075 Alpha virt. eigenvalues -- 1.81186 1.81286 1.81417 1.81718 1.81800 Alpha virt. eigenvalues -- 1.82488 1.82648 1.82712 1.82849 1.83200 Alpha virt. eigenvalues -- 1.83509 1.83615 1.83748 1.83961 1.84213 Alpha virt. eigenvalues -- 1.84229 1.84900 1.85091 1.85282 1.85365 Alpha virt. eigenvalues -- 1.85630 1.85866 1.85950 1.86363 1.86475 Alpha virt. eigenvalues -- 1.86598 1.86930 1.86956 1.87351 1.87448 Alpha virt. eigenvalues -- 1.87816 1.88021 1.88161 1.88505 1.88824 Alpha virt. eigenvalues -- 1.88909 1.88993 1.89026 1.89056 1.89472 Alpha virt. eigenvalues -- 1.89557 1.89960 1.90362 1.90412 1.90670 Alpha virt. eigenvalues -- 1.90854 1.90915 1.91378 1.91428 1.91726 Alpha virt. eigenvalues -- 1.92303 1.92426 1.92594 1.92852 1.93101 Alpha virt. eigenvalues -- 1.93749 1.94008 1.94304 1.94421 1.94855 Alpha virt. eigenvalues -- 1.95235 1.95377 1.95880 1.96272 1.96445 Alpha virt. eigenvalues -- 1.96596 1.96806 1.97041 1.97145 1.97294 Alpha virt. eigenvalues -- 1.97629 1.97907 1.98476 1.98680 1.99036 Alpha virt. eigenvalues -- 1.99845 2.00115 2.00440 2.00720 2.01387 Alpha virt. eigenvalues -- 2.01732 2.01862 2.02382 2.03410 2.03473 Alpha virt. eigenvalues -- 2.03832 2.04036 2.04520 2.04732 2.05517 Alpha virt. eigenvalues -- 2.05611 2.06400 2.06932 2.07099 2.07800 Alpha virt. eigenvalues -- 2.08607 2.08934 2.09163 2.09663 2.09717 Alpha virt. eigenvalues -- 2.10676 2.11034 2.11074 2.11107 2.11292 Alpha virt. eigenvalues -- 2.11877 2.12120 2.12231 2.12750 2.12811 Alpha virt. eigenvalues -- 2.13087 2.13446 2.13954 2.14057 2.14077 Alpha virt. eigenvalues -- 2.14447 2.14864 2.14945 2.15325 2.15428 Alpha virt. eigenvalues -- 2.15588 2.15996 2.16164 2.16339 2.16497 Alpha virt. eigenvalues -- 2.16561 2.16718 2.16840 2.17541 2.17607 Alpha virt. eigenvalues -- 2.17789 2.17867 2.18005 2.18825 2.19089 Alpha virt. eigenvalues -- 2.19224 2.19406 2.19535 2.19950 2.20052 Alpha virt. eigenvalues -- 2.20094 2.20302 2.20569 2.20738 2.21080 Alpha virt. eigenvalues -- 2.21410 2.21555 2.22097 2.22535 2.22613 Alpha virt. eigenvalues -- 2.22748 2.22983 2.23288 2.23534 2.23723 Alpha virt. eigenvalues -- 2.23988 2.24125 2.24387 2.24694 2.25008 Alpha virt. eigenvalues -- 2.25203 2.25743 2.25873 2.26003 2.26208 Alpha virt. eigenvalues -- 2.26621 2.26708 2.26940 2.26992 2.27145 Alpha virt. eigenvalues -- 2.27154 2.27391 2.27487 2.27525 2.27682 Alpha virt. eigenvalues -- 2.27939 2.28070 2.28198 2.28402 2.28580 Alpha virt. eigenvalues -- 2.28745 2.28876 2.29071 2.29262 2.29542 Alpha virt. eigenvalues -- 2.29822 2.30001 2.30271 2.30371 2.30541 Alpha virt. eigenvalues -- 2.30621 2.31058 2.31363 2.31526 2.31758 Alpha virt. eigenvalues -- 2.32271 2.32363 2.32559 2.32894 2.33212 Alpha virt. eigenvalues -- 2.33532 2.33646 2.33894 2.34156 2.34380 Alpha virt. eigenvalues -- 2.34530 2.35086 2.35385 2.35669 2.36150 Alpha virt. eigenvalues -- 2.36315 2.36616 2.36683 2.36982 2.37306 Alpha virt. eigenvalues -- 2.37552 2.37803 2.37916 2.38093 2.38319 Alpha virt. eigenvalues -- 2.38434 2.38628 2.38973 2.39096 2.39246 Alpha virt. eigenvalues -- 2.39621 2.39770 2.39883 2.40232 2.40405 Alpha virt. eigenvalues -- 2.40824 2.41345 2.41560 2.41630 2.42011 Alpha virt. eigenvalues -- 2.42385 2.43061 2.43277 2.43416 2.43751 Alpha virt. eigenvalues -- 2.44009 2.44185 2.44660 2.44910 2.45653 Alpha virt. eigenvalues -- 2.45853 2.45974 2.46340 2.46500 2.47620 Alpha virt. eigenvalues -- 2.47885 2.48107 2.48700 2.48892 2.48944 Alpha virt. eigenvalues -- 2.49254 2.49326 2.49566 2.49674 2.50878 Alpha virt. eigenvalues -- 2.50912 2.51291 2.51431 2.52051 2.52136 Alpha virt. eigenvalues -- 2.52981 2.53032 2.53162 2.53289 2.53947 Alpha virt. eigenvalues -- 2.54035 2.54180 2.54403 2.54594 2.54983 Alpha virt. eigenvalues -- 2.55065 2.55365 2.55821 2.55839 2.56178 Alpha virt. eigenvalues -- 2.56277 2.56655 2.56901 2.57705 2.57889 Alpha virt. eigenvalues -- 2.58243 2.58581 2.59423 2.59595 2.59802 Alpha virt. eigenvalues -- 2.60078 2.60744 2.60941 2.61269 2.61781 Alpha virt. eigenvalues -- 2.61841 2.62063 2.62594 2.63240 2.63390 Alpha virt. eigenvalues -- 2.63614 2.63908 2.64214 2.64987 2.65282 Alpha virt. eigenvalues -- 2.65944 2.66164 2.66491 2.66597 2.66864 Alpha virt. eigenvalues -- 2.67386 2.67916 2.68655 2.69330 2.69662 Alpha virt. eigenvalues -- 2.69704 2.69772 2.70078 2.70592 2.70929 Alpha virt. eigenvalues -- 2.71343 2.71689 2.71741 2.72539 2.72902 Alpha virt. eigenvalues -- 2.72928 2.73070 2.74235 2.74335 2.74740 Alpha virt. eigenvalues -- 2.74873 2.75541 2.75888 2.76249 2.77006 Alpha virt. eigenvalues -- 2.77157 2.77258 2.77322 2.77537 2.78784 Alpha virt. eigenvalues -- 2.78851 2.79301 2.79575 2.79899 2.80443 Alpha virt. eigenvalues -- 2.80818 2.81139 2.81567 2.81945 2.82298 Alpha virt. eigenvalues -- 2.82646 2.82928 2.83719 2.83785 2.83950 Alpha virt. eigenvalues -- 2.84359 2.84409 2.84755 2.85268 2.85529 Alpha virt. eigenvalues -- 2.85800 2.85897 2.86067 2.86538 2.86706 Alpha virt. eigenvalues -- 2.87498 2.87612 2.88069 2.88166 2.88648 Alpha virt. eigenvalues -- 2.88786 2.89056 2.89575 2.89910 2.90223 Alpha virt. eigenvalues -- 2.90697 2.91230 2.91403 2.91779 2.91877 Alpha virt. eigenvalues -- 2.92301 2.92445 2.92577 2.92870 2.93023 Alpha virt. eigenvalues -- 2.93477 2.93885 2.93996 2.94241 2.94884 Alpha virt. eigenvalues -- 2.95208 2.95411 2.95912 2.96233 2.96346 Alpha virt. eigenvalues -- 2.97293 2.97662 2.97998 2.98742 2.98907 Alpha virt. eigenvalues -- 2.99293 2.99842 3.00338 3.00517 3.00866 Alpha virt. eigenvalues -- 3.00976 3.01304 3.01524 3.02029 3.02403 Alpha virt. eigenvalues -- 3.02780 3.04054 3.04126 3.04194 3.04929 Alpha virt. eigenvalues -- 3.05164 3.05697 3.05963 3.06029 3.06401 Alpha virt. eigenvalues -- 3.06709 3.06775 3.07084 3.07516 3.07947 Alpha virt. eigenvalues -- 3.08004 3.08211 3.08476 3.08560 3.08886 Alpha virt. eigenvalues -- 3.09043 3.09231 3.09380 3.09577 3.09928 Alpha virt. eigenvalues -- 3.10017 3.10226 3.10276 3.10334 3.10611 Alpha virt. eigenvalues -- 3.10870 3.10911 3.11457 3.11491 3.11727 Alpha virt. eigenvalues -- 3.11895 3.11973 3.12480 3.12576 3.12984 Alpha virt. eigenvalues -- 3.13190 3.13429 3.13468 3.13614 3.13655 Alpha virt. eigenvalues -- 3.13881 3.13976 3.14428 3.14613 3.15096 Alpha virt. eigenvalues -- 3.15389 3.15505 3.15589 3.16439 3.16777 Alpha virt. eigenvalues -- 3.16822 3.16978 3.17111 3.17546 3.17622 Alpha virt. eigenvalues -- 3.18308 3.18330 3.18555 3.18634 3.18845 Alpha virt. eigenvalues -- 3.19028 3.19223 3.19413 3.19741 3.19821 Alpha virt. eigenvalues -- 3.20104 3.20171 3.20472 3.20935 3.21087 Alpha virt. eigenvalues -- 3.21402 3.21576 3.21762 3.21895 3.22057 Alpha virt. eigenvalues -- 3.22196 3.22835 3.23225 3.23397 3.23741 Alpha virt. eigenvalues -- 3.23764 3.23927 3.24084 3.24674 3.24729 Alpha virt. eigenvalues -- 3.25302 3.25856 3.25909 3.26043 3.26074 Alpha virt. eigenvalues -- 3.26326 3.26549 3.26768 3.26957 3.27247 Alpha virt. eigenvalues -- 3.27429 3.27775 3.27955 3.28361 3.28533 Alpha virt. eigenvalues -- 3.28776 3.28817 3.29057 3.29358 3.29397 Alpha virt. eigenvalues -- 3.29565 3.29899 3.30054 3.30255 3.30315 Alpha virt. eigenvalues -- 3.30635 3.30793 3.31243 3.31306 3.31487 Alpha virt. eigenvalues -- 3.31609 3.32010 3.32298 3.32685 3.32958 Alpha virt. eigenvalues -- 3.33194 3.33591 3.33624 3.34062 3.34186 Alpha virt. eigenvalues -- 3.34401 3.34544 3.34657 3.35160 3.35780 Alpha virt. eigenvalues -- 3.35840 3.36105 3.36183 3.36367 3.36710 Alpha virt. eigenvalues -- 3.36769 3.36915 3.37237 3.37361 3.37569 Alpha virt. eigenvalues -- 3.37656 3.37770 3.38055 3.38323 3.38470 Alpha virt. eigenvalues -- 3.38560 3.38774 3.38946 3.39393 3.39452 Alpha virt. eigenvalues -- 3.39697 3.40032 3.40056 3.40199 3.40610 Alpha virt. eigenvalues -- 3.40657 3.40988 3.41107 3.41229 3.41564 Alpha virt. eigenvalues -- 3.41740 3.41811 3.42168 3.42262 3.42359 Alpha virt. eigenvalues -- 3.42426 3.42510 3.42724 3.42778 3.42961 Alpha virt. eigenvalues -- 3.43022 3.43146 3.43252 3.43287 3.43545 Alpha virt. eigenvalues -- 3.43743 3.43870 3.43911 3.44233 3.44384 Alpha virt. eigenvalues -- 3.44463 3.44698 3.45037 3.45056 3.45483 Alpha virt. eigenvalues -- 3.45757 3.45808 3.45995 3.46429 3.46704 Alpha virt. eigenvalues -- 3.46784 3.46964 3.47186 3.47568 3.47655 Alpha virt. eigenvalues -- 3.47729 3.47937 3.48040 3.48376 3.48703 Alpha virt. eigenvalues -- 3.48960 3.49022 3.49179 3.49230 3.49593 Alpha virt. eigenvalues -- 3.49682 3.50112 3.50129 3.50630 3.50885 Alpha virt. eigenvalues -- 3.50979 3.51169 3.51657 3.51899 3.52300 Alpha virt. eigenvalues -- 3.52562 3.52610 3.52891 3.53181 3.53391 Alpha virt. eigenvalues -- 3.53519 3.53568 3.53764 3.54089 3.54501 Alpha virt. eigenvalues -- 3.54661 3.55186 3.55310 3.55703 3.55757 Alpha virt. eigenvalues -- 3.56020 3.56206 3.56500 3.56797 3.56943 Alpha virt. eigenvalues -- 3.57261 3.57591 3.57780 3.57844 3.57985 Alpha virt. eigenvalues -- 3.58225 3.58362 3.58962 3.59101 3.59180 Alpha virt. eigenvalues -- 3.59584 3.59814 3.60285 3.60379 3.60614 Alpha virt. eigenvalues -- 3.60997 3.61249 3.61582 3.61659 3.62106 Alpha virt. eigenvalues -- 3.62200 3.62222 3.62265 3.62536 3.62797 Alpha virt. eigenvalues -- 3.62860 3.62946 3.63350 3.63442 3.64124 Alpha virt. eigenvalues -- 3.64323 3.64553 3.64787 3.65112 3.65125 Alpha virt. eigenvalues -- 3.65632 3.65945 3.66077 3.66203 3.66238 Alpha virt. eigenvalues -- 3.66875 3.66984 3.66995 3.67245 3.67477 Alpha virt. eigenvalues -- 3.67562 3.67714 3.68498 3.68644 3.68890 Alpha virt. eigenvalues -- 3.69127 3.69371 3.69574 3.70093 3.70214 Alpha virt. eigenvalues -- 3.70324 3.70420 3.70944 3.71299 3.71533 Alpha virt. eigenvalues -- 3.71831 3.72466 3.72604 3.72652 3.72894 Alpha virt. eigenvalues -- 3.73227 3.73473 3.74004 3.74093 3.74158 Alpha virt. eigenvalues -- 3.74337 3.74601 3.74667 3.74797 3.75267 Alpha virt. eigenvalues -- 3.75511 3.75576 3.75787 3.76280 3.76327 Alpha virt. eigenvalues -- 3.76379 3.76823 3.76867 3.76946 3.77162 Alpha virt. eigenvalues -- 3.77799 3.77873 3.78037 3.78357 3.78757 Alpha virt. eigenvalues -- 3.79079 3.79367 3.79616 3.79905 3.80189 Alpha virt. eigenvalues -- 3.80260 3.80615 3.80759 3.81626 3.81667 Alpha virt. eigenvalues -- 3.81725 3.82168 3.82522 3.82936 3.83119 Alpha virt. eigenvalues -- 3.83823 3.84203 3.84574 3.85086 3.85224 Alpha virt. eigenvalues -- 3.85631 3.86371 3.86427 3.86949 3.87444 Alpha virt. eigenvalues -- 3.87745 3.87857 3.87892 3.88167 3.88834 Alpha virt. eigenvalues -- 3.88953 3.89035 3.89176 3.89448 3.89548 Alpha virt. eigenvalues -- 3.90827 3.91165 3.91197 3.91253 3.91779 Alpha virt. eigenvalues -- 3.92021 3.92285 3.92632 3.94007 3.94056 Alpha virt. eigenvalues -- 3.94366 3.94932 3.96757 3.96991 3.97628 Alpha virt. eigenvalues -- 3.97910 3.98523 3.98898 3.99409 3.99459 Alpha virt. eigenvalues -- 4.01631 4.01703 4.02004 4.02353 4.02834 Alpha virt. eigenvalues -- 4.02851 4.03106 4.03477 4.03763 4.03867 Alpha virt. eigenvalues -- 4.04057 4.04164 4.04348 4.04598 4.05684 Alpha virt. eigenvalues -- 4.05772 4.06954 4.07185 4.07500 4.07543 Alpha virt. eigenvalues -- 4.08128 4.08376 4.08601 4.08756 4.10214 Alpha virt. eigenvalues -- 4.10250 4.10937 4.11056 4.11073 4.11362 Alpha virt. eigenvalues -- 4.11922 4.12002 4.12074 4.12208 4.12290 Alpha virt. eigenvalues -- 4.12436 4.12507 4.12627 4.12803 4.12942 Alpha virt. eigenvalues -- 4.13307 4.13701 4.13770 4.14205 4.14431 Alpha virt. eigenvalues -- 4.14773 4.14857 4.14985 4.15108 4.15581 Alpha virt. eigenvalues -- 4.15688 4.16491 4.17016 4.17175 4.17466 Alpha virt. eigenvalues -- 4.17948 4.18066 4.18811 4.19002 4.19446 Alpha virt. eigenvalues -- 4.19672 4.19914 4.20163 4.20911 4.20974 Alpha virt. eigenvalues -- 4.21090 4.21236 4.21557 4.21733 4.22010 Alpha virt. eigenvalues -- 4.22508 4.22936 4.23393 4.23673 4.23741 Alpha virt. eigenvalues -- 4.24627 4.25733 4.26027 4.27007 4.27035 Alpha virt. eigenvalues -- 4.28189 4.28425 4.29106 4.29832 4.29973 Alpha virt. eigenvalues -- 4.30239 4.30545 4.30637 4.31547 4.31809 Alpha virt. eigenvalues -- 4.32472 4.33034 4.33316 4.34503 4.34596 Alpha virt. eigenvalues -- 4.36684 4.43244 4.43801 4.44532 4.44642 Alpha virt. eigenvalues -- 4.45273 4.45778 4.45979 4.46088 4.51898 Alpha virt. eigenvalues -- 4.52299 4.52425 4.52709 4.52795 4.52945 Alpha virt. eigenvalues -- 4.53151 4.53347 4.62211 4.62279 4.62517 Alpha virt. eigenvalues -- 4.62566 4.63345 4.63427 4.63511 4.63827 Alpha virt. eigenvalues -- 4.76857 4.77747 4.78316 4.78419 4.78527 Alpha virt. eigenvalues -- 4.78670 4.78894 4.79138 4.79363 4.79479 Alpha virt. eigenvalues -- 4.79925 4.80181 4.80477 4.80729 4.81261 Alpha virt. eigenvalues -- 4.81547 5.17743 5.17778 5.18021 5.18046 Alpha virt. eigenvalues -- 5.18796 5.18842 5.19002 5.19058 5.66825 Alpha virt. eigenvalues -- 5.90288 7.33951 7.38857 7.42736 7.45093 Alpha virt. eigenvalues -- 11.31038 11.42540 11.47038 11.48050 11.53718 Alpha virt. eigenvalues -- 11.55926 13.95412 13.98675 14.01764 14.01864 Alpha virt. eigenvalues -- 14.13680 14.15099 14.16301 14.18981 14.29092 Alpha virt. eigenvalues -- 14.29703 14.30350 14.31230 23.42750 23.43108 Alpha virt. eigenvalues -- 23.43693 23.45111 23.45222 23.45474 23.47786 Alpha virt. eigenvalues -- 23.48305 23.76451 23.76540 23.77345 23.77396 Alpha virt. eigenvalues -- 23.77715 23.77817 23.78114 23.78286 23.78493 Alpha virt. eigenvalues -- 23.78514 23.78787 23.78852 23.79081 23.79207 Alpha virt. eigenvalues -- 23.79588 23.79716 23.85002 23.85026 23.85446 Alpha virt. eigenvalues -- 23.85557 23.85859 23.86190 23.86425 23.86570 Alpha virt. eigenvalues -- 23.94056 23.94202 23.94959 23.95021 23.95782 Alpha virt. eigenvalues -- 23.95916 23.96334 23.96384 23.98814 23.99080 Alpha virt. eigenvalues -- 23.99608 24.00001 24.01008 24.01252 24.01687 Alpha virt. eigenvalues -- 24.01908 24.02172 24.02466 24.02598 24.02779 Alpha virt. eigenvalues -- 24.03088 24.03433 24.03560 24.03923 24.03950 Alpha virt. eigenvalues -- 24.04176 24.04441 24.04669 24.04845 24.05036 Alpha virt. eigenvalues -- 24.05549 24.06004 24.12984 24.12998 24.13615 Alpha virt. eigenvalues -- 24.13815 24.14169 24.14316 24.14510 24.15135 Alpha virt. eigenvalues -- 140.82204 141.11512 163.21862 163.28849 163.32819 Alpha virt. eigenvalues -- 163.35799 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.004867 2 P -0.032156 3 Si 0.300609 4 C -0.250788 5 C 0.122304 6 C -0.194414 7 H 0.023436 8 C 0.149931 9 C -0.174184 10 H 0.020325 11 C 0.155078 12 C -0.280682 13 H 0.113115 14 H 0.067451 15 H 0.110480 16 C -0.261633 17 H 0.083497 18 H 0.097735 19 H 0.097039 20 C -0.313078 21 H 0.111076 22 H 0.103390 23 H 0.107184 24 C -0.183985 25 C 0.134221 26 C -0.207641 27 H 0.023220 28 C 0.125467 29 C -0.165779 30 H 0.031067 31 C 0.092047 32 C -0.276518 33 H 0.129518 34 H 0.070289 35 H 0.112285 36 C -0.250375 37 H 0.090452 38 H 0.087097 39 H 0.096598 40 C -0.278898 41 H 0.109906 42 H 0.099398 43 H 0.099309 44 C -0.234934 45 C 0.146057 46 C -0.190689 47 H 0.022581 48 C 0.157334 49 C -0.193464 50 H 0.022961 51 C 0.123846 52 C -0.308694 53 H 0.134596 54 H 0.070036 55 H 0.126848 56 C -0.252280 57 H 0.095612 58 H 0.090843 59 H 0.087914 60 C -0.282745 61 H 0.115335 62 H 0.064646 63 H 0.140680 64 C -0.186587 65 C 0.085359 66 C -0.181825 67 H 0.020688 68 C 0.157845 69 C -0.159749 70 H 0.021895 71 C 0.114336 72 C -0.262013 73 H 0.113498 74 H 0.065978 75 H 0.117728 76 C -0.266965 77 H 0.085037 78 H 0.118060 79 H 0.084547 80 C -0.255545 81 H 0.112456 82 H 0.071370 83 H 0.110135 84 P 0.004518 85 P -0.031881 86 Si 0.299156 87 C -0.251229 88 C 0.122616 89 C -0.194388 90 H 0.023412 91 C 0.149773 92 C -0.173987 93 H 0.020346 94 C 0.154982 95 C -0.281195 96 H 0.112972 97 H 0.067502 98 H 0.110520 99 C -0.261667 100 H 0.083526 101 H 0.097712 102 H 0.097046 103 C -0.312999 104 H 0.111138 105 H 0.103443 106 H 0.107178 107 C -0.181790 108 C -0.205951 109 H 0.023451 110 C 0.124993 111 C -0.165647 112 H 0.031011 113 C 0.091818 114 C -0.250298 115 H 0.090372 116 H 0.087097 117 H 0.096539 118 C -0.278780 119 H 0.109862 120 H 0.099326 121 H 0.099301 122 C -0.235065 123 C 0.146359 124 C -0.190496 125 H 0.022644 126 C 0.157183 127 C -0.193507 128 H 0.022941 129 C 0.123982 130 C -0.309421 131 H 0.134763 132 H 0.070277 133 H 0.126195 134 C -0.252254 135 H 0.095606 136 H 0.090925 137 H 0.087829 138 C -0.282827 139 H 0.115314 140 H 0.064654 141 H 0.140707 142 C -0.186606 143 C 0.085387 144 C -0.181841 145 H 0.020683 146 C 0.157837 147 C -0.159665 148 H 0.021934 149 C 0.114362 150 C -0.261803 151 H 0.112794 152 H 0.066076 153 H 0.117893 154 C -0.266909 155 H 0.085069 156 H 0.118006 157 H 0.084525 158 C -0.255524 159 H 0.112472 160 H 0.071410 161 H 0.110101 162 C -0.265659 163 H 0.112697 164 H 0.127519 165 H 0.069437 166 C 0.123208 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.004867 2 P -0.032156 3 Si 0.300609 4 C -0.250788 5 C 0.122304 6 C -0.170978 8 C 0.149931 9 C -0.153859 11 C 0.155078 12 C 0.010364 16 C 0.016638 20 C 0.008573 24 C -0.183985 25 C 0.134221 26 C -0.184421 28 C 0.125467 29 C -0.134712 31 C 0.092047 32 C 0.035574 36 C 0.023772 40 C 0.029715 44 C -0.234934 45 C 0.146057 46 C -0.168108 48 C 0.157334 49 C -0.170504 51 C 0.123846 52 C 0.022787 56 C 0.022088 60 C 0.037915 64 C -0.186587 65 C 0.085359 66 C -0.161137 68 C 0.157845 69 C -0.137854 71 C 0.114336 72 C 0.035191 76 C 0.020679 80 C 0.038416 84 P 0.004518 85 P -0.031881 86 Si 0.299156 87 C -0.251229 88 C 0.122616 89 C -0.170976 91 C 0.149773 92 C -0.153641 94 C 0.154982 95 C 0.009799 99 C 0.016618 103 C 0.008759 107 C -0.181790 108 C -0.182500 110 C 0.124993 111 C -0.134636 113 C 0.091818 114 C 0.023710 118 C 0.029710 122 C -0.235065 123 C 0.146359 124 C -0.167851 126 C 0.157183 127 C -0.170566 129 C 0.123982 130 C 0.021814 134 C 0.022106 138 C 0.037847 142 C -0.186606 143 C 0.085387 144 C -0.161158 146 C 0.157837 147 C -0.137731 149 C 0.114362 150 C 0.034959 154 C 0.020691 158 C 0.038459 162 C 0.043994 166 C 0.123208 Mulliken charges condensed to fragments: 1 0.000908 2 -0.000908 Electronic spatial extent (au): = 63972.7593 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0018 Y= 0.0085 Z= 0.0257 Tot= 0.0272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -490.5863 YY= -496.9350 ZZ= -493.0500 XY= -5.4505 XZ= 10.3653 YZ= -4.0849 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9375 YY= -3.4112 ZZ= 0.4737 XY= -5.4505 XZ= 10.3653 YZ= -4.0849 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0557 YYY= -0.0280 ZZZ= 1.6938 XYY= -0.0854 XXY= 0.1518 XXZ= 0.2054 XZZ= -0.1977 YZZ= 0.6110 YYZ= 0.1344 XYZ= -0.2258 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40293.2241 YYYY= -33028.0374 ZZZZ= -13642.2969 XXXY= -959.2862 XXXZ= 139.8534 YYYX= 449.3090 YYYZ= -214.8811 ZZZX= 206.6679 ZZZY= -51.2989 XXYY= -12322.6860 XXZZ= -9072.8706 YYZZ= -7750.3041 XXYZ= 41.2808 YYXZ= 2.2558 ZZXY= 9.3425 N-N= 1.699798862999D+04 E-N=-4.511783504866D+04 KE= 4.725274352294D+03 CPIOFr: IOpCl= 0 IRwI=-1 IRwCP= 731 ICalc= -1 LCPTot= 8575252 Len1MO= 22515276 IndFrg= 8575252 CPIOFr: IOpCl= 0 IRwI=-1 IRwCP= 731 ICalc= 0 LCPTot= 8575252 Len1MO= 22515276 IndFrg= 31090528 Counterpoise: doing DCBS calculation for fragment 1 NewBq=T Basis read from rwf: (5D, 7F) 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 152 alpha electrons 152 beta electrons nuclear repulsion energy 5227.6040850373 Hartrees. 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. Nuclear repulsion after empirical dispersion term = 5227.4115099181 Hartrees. Density basis read from rwf: (5D, 7F) 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.33D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.97D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 16.9189700026 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. 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB97D) = -2369.90041250 A.U. after 19 cycles NFock= 19 Conv=0.33D-08 -V/T= 2.0031 Hyperfine terms turned off by default for NAtoms > 100. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -76.25525 -76.24833 -65.36909 -9.91584 -9.91436 Alpha occ. eigenvalues -- -9.91251 -9.91236 -9.91230 -9.91056 -9.91037 Alpha occ. eigenvalues -- -9.90945 -9.90940 -9.90870 -9.90744 -9.90400 Alpha occ. eigenvalues -- -9.90397 -9.90346 -9.90111 -9.90052 -9.90004 Alpha occ. eigenvalues -- -9.89691 -9.89593 -9.89569 -9.89420 -9.89280 Alpha occ. eigenvalues -- -9.89231 -9.89229 -9.89218 -9.89069 -9.89052 Alpha occ. eigenvalues -- -9.89003 -9.88939 -9.88919 -9.88743 -9.88700 Alpha occ. eigenvalues -- -9.88604 -9.88458 -9.88454 -9.88138 -6.32958 Alpha occ. eigenvalues -- -6.32273 -5.07582 -4.55392 -4.55238 -4.54971 Alpha occ. eigenvalues -- -4.54710 -4.54620 -4.54204 -3.49620 -3.48983 Alpha occ. eigenvalues -- -3.48710 -0.78759 -0.78314 -0.78253 -0.77719 Alpha occ. eigenvalues -- -0.71692 -0.71333 -0.71217 -0.70874 -0.70795 Alpha occ. eigenvalues -- -0.70687 -0.70419 -0.70127 -0.63733 -0.63556 Alpha occ. eigenvalues -- -0.63405 -0.63191 -0.62999 -0.62743 -0.61494 Alpha occ. eigenvalues -- -0.61396 -0.61073 -0.61057 -0.60846 -0.60496 Alpha occ. eigenvalues -- -0.55734 -0.54595 -0.51789 -0.51521 -0.51388 Alpha occ. eigenvalues -- -0.51156 -0.50934 -0.50674 -0.49499 -0.48695 Alpha occ. eigenvalues -- -0.44284 -0.43712 -0.43299 -0.43220 -0.42781 Alpha occ. eigenvalues -- -0.42349 -0.42042 -0.40690 -0.39574 -0.38689 Alpha occ. eigenvalues -- -0.38352 -0.38184 -0.38143 -0.37876 -0.37636 Alpha occ. eigenvalues -- -0.37475 -0.37180 -0.37134 -0.36990 -0.36751 Alpha occ. eigenvalues -- -0.36658 -0.36364 -0.36299 -0.36126 -0.35899 Alpha occ. eigenvalues -- -0.35794 -0.35656 -0.35497 -0.35271 -0.35218 Alpha occ. eigenvalues -- -0.35123 -0.34974 -0.34710 -0.34688 -0.34483 Alpha occ. eigenvalues -- -0.34450 -0.34190 -0.33765 -0.33079 -0.32483 Alpha occ. eigenvalues -- -0.32073 -0.31927 -0.31789 -0.31354 -0.30488 Alpha occ. eigenvalues -- -0.30213 -0.29697 -0.29546 -0.29391 -0.29212 Alpha occ. eigenvalues -- -0.28966 -0.28905 -0.28478 -0.28137 -0.27239 Alpha occ. eigenvalues -- -0.27155 -0.22687 -0.22164 -0.21286 -0.21186 Alpha occ. eigenvalues -- -0.20973 -0.20676 -0.20601 -0.20203 -0.19158 Alpha occ. eigenvalues -- -0.17493 -0.14605 Alpha virt. eigenvalues -- -0.11141 -0.04986 -0.04206 -0.04165 -0.03429 Alpha virt. eigenvalues -- -0.02862 -0.02711 -0.02329 -0.02151 -0.00702 Alpha virt. eigenvalues -- 0.00510 0.00896 0.01999 0.02265 0.02729 Alpha virt. eigenvalues -- 0.02845 0.03121 0.03601 0.03781 0.04453 Alpha virt. eigenvalues -- 0.04632 0.04751 0.05037 0.05316 0.05589 Alpha virt. eigenvalues -- 0.05763 0.06005 0.06200 0.06437 0.06876 Alpha virt. eigenvalues -- 0.06956 0.07019 0.07283 0.07373 0.07701 Alpha virt. eigenvalues -- 0.07788 0.07986 0.08152 0.08499 0.08555 Alpha virt. eigenvalues -- 0.08633 0.08958 0.09124 0.09184 0.09420 Alpha virt. eigenvalues -- 0.09788 0.09872 0.10148 0.10489 0.10646 Alpha virt. eigenvalues -- 0.10792 0.10800 0.10989 0.11265 0.11667 Alpha virt. eigenvalues -- 0.11682 0.11754 0.11889 0.12003 0.12243 Alpha virt. eigenvalues -- 0.12378 0.12625 0.12738 0.13038 0.13087 Alpha virt. eigenvalues -- 0.13332 0.13665 0.13771 0.13927 0.14011 Alpha virt. eigenvalues -- 0.14142 0.14264 0.14446 0.14667 0.14920 Alpha virt. eigenvalues -- 0.15015 0.15113 0.15529 0.15723 0.16203 Alpha virt. eigenvalues -- 0.16300 0.16659 0.16777 0.16944 0.17330 Alpha virt. eigenvalues -- 0.17557 0.17757 0.17881 0.18094 0.18216 Alpha virt. eigenvalues -- 0.18393 0.18537 0.18886 0.19125 0.19207 Alpha virt. eigenvalues -- 0.19433 0.19573 0.19664 0.19786 0.20208 Alpha virt. eigenvalues -- 0.20338 0.20463 0.20603 0.20782 0.20891 Alpha virt. eigenvalues -- 0.21265 0.21454 0.21644 0.21779 0.21936 Alpha virt. eigenvalues -- 0.22128 0.22262 0.22640 0.22836 0.22965 Alpha virt. eigenvalues -- 0.23077 0.23214 0.23654 0.23776 0.24093 Alpha virt. eigenvalues -- 0.24244 0.24462 0.24713 0.24902 0.24974 Alpha virt. eigenvalues -- 0.25151 0.25433 0.25475 0.25626 0.25936 Alpha virt. eigenvalues -- 0.26094 0.26231 0.26354 0.26752 0.26879 Alpha virt. eigenvalues -- 0.27033 0.27144 0.27282 0.27328 0.27593 Alpha virt. eigenvalues -- 0.27799 0.27896 0.28017 0.28207 0.28325 Alpha virt. eigenvalues -- 0.28433 0.28970 0.29047 0.29106 0.29241 Alpha virt. eigenvalues -- 0.29380 0.29470 0.29599 0.29815 0.29856 Alpha virt. eigenvalues -- 0.30071 0.30182 0.30348 0.30438 0.30561 Alpha virt. eigenvalues -- 0.30734 0.31004 0.31116 0.31291 0.31485 Alpha virt. eigenvalues -- 0.31542 0.31773 0.31935 0.32102 0.32319 Alpha virt. eigenvalues -- 0.32455 0.32669 0.32815 0.32966 0.33201 Alpha virt. eigenvalues -- 0.33228 0.33529 0.33901 0.33998 0.34166 Alpha virt. eigenvalues -- 0.34500 0.34649 0.34810 0.34872 0.35209 Alpha virt. eigenvalues -- 0.35402 0.35591 0.35674 0.36022 0.36205 Alpha virt. eigenvalues -- 0.36333 0.36450 0.36791 0.36972 0.37146 Alpha virt. eigenvalues -- 0.37278 0.37740 0.37947 0.38038 0.38216 Alpha virt. eigenvalues -- 0.38458 0.38597 0.38760 0.38885 0.39035 Alpha virt. eigenvalues -- 0.39256 0.39319 0.39453 0.39734 0.39906 Alpha virt. eigenvalues -- 0.40091 0.40116 0.40360 0.40399 0.40622 Alpha virt. eigenvalues -- 0.40742 0.40989 0.41168 0.41335 0.41480 Alpha virt. eigenvalues -- 0.41619 0.41772 0.41851 0.42050 0.42090 Alpha virt. eigenvalues -- 0.42437 0.42543 0.42653 0.42848 0.42964 Alpha virt. eigenvalues -- 0.43261 0.43401 0.43513 0.43721 0.44009 Alpha virt. eigenvalues -- 0.44190 0.44340 0.44566 0.44596 0.44716 Alpha virt. eigenvalues -- 0.44942 0.45156 0.45299 0.45457 0.45604 Alpha virt. eigenvalues -- 0.45724 0.45800 0.45987 0.46249 0.46507 Alpha virt. eigenvalues -- 0.46578 0.46718 0.46930 0.47084 0.47297 Alpha virt. eigenvalues -- 0.47549 0.47749 0.47824 0.48039 0.48210 Alpha virt. eigenvalues -- 0.48346 0.48469 0.48647 0.48759 0.48855 Alpha virt. eigenvalues -- 0.49195 0.49210 0.49280 0.49589 0.49725 Alpha virt. eigenvalues -- 0.50182 0.50276 0.50454 0.50670 0.50775 Alpha virt. eigenvalues -- 0.50894 0.51074 0.51145 0.51297 0.51497 Alpha virt. eigenvalues -- 0.51568 0.51625 0.51822 0.51926 0.52004 Alpha virt. eigenvalues -- 0.52094 0.52437 0.52528 0.52639 0.52756 Alpha virt. eigenvalues -- 0.52977 0.53000 0.53250 0.53356 0.53392 Alpha virt. eigenvalues -- 0.53451 0.53646 0.53725 0.53994 0.54067 Alpha virt. eigenvalues -- 0.54336 0.54527 0.54779 0.54921 0.54979 Alpha virt. eigenvalues -- 0.55094 0.55182 0.55306 0.55533 0.55864 Alpha virt. eigenvalues -- 0.55878 0.55917 0.55950 0.56156 0.56345 Alpha virt. eigenvalues -- 0.56594 0.56666 0.56879 0.57039 0.57245 Alpha virt. eigenvalues -- 0.57260 0.57352 0.57548 0.57592 0.57689 Alpha virt. eigenvalues -- 0.57962 0.58109 0.58258 0.58469 0.58548 Alpha virt. eigenvalues -- 0.58633 0.58880 0.59068 0.59129 0.59161 Alpha virt. eigenvalues -- 0.59448 0.59648 0.59704 0.60060 0.60122 Alpha virt. eigenvalues -- 0.60207 0.60321 0.60435 0.60524 0.60706 Alpha virt. eigenvalues -- 0.60928 0.61164 0.61489 0.61549 0.61725 Alpha virt. eigenvalues -- 0.61893 0.61940 0.62358 0.62496 0.62622 Alpha virt. eigenvalues -- 0.62736 0.62938 0.63148 0.63353 0.63423 Alpha virt. eigenvalues -- 0.63536 0.63848 0.64030 0.64154 0.64263 Alpha virt. eigenvalues -- 0.64640 0.64678 0.64884 0.64968 0.65083 Alpha virt. eigenvalues -- 0.65195 0.65275 0.65670 0.65907 0.66166 Alpha virt. eigenvalues -- 0.66288 0.66583 0.66681 0.66759 0.66941 Alpha virt. eigenvalues -- 0.67003 0.67425 0.67506 0.67792 0.67932 Alpha virt. eigenvalues -- 0.68091 0.68297 0.68378 0.68571 0.68629 Alpha virt. eigenvalues -- 0.68902 0.69013 0.69177 0.69518 0.69564 Alpha virt. eigenvalues -- 0.69916 0.69928 0.70093 0.70170 0.70323 Alpha virt. eigenvalues -- 0.70484 0.71044 0.71188 0.71336 0.71574 Alpha virt. eigenvalues -- 0.71750 0.71995 0.72072 0.72246 0.72400 Alpha virt. eigenvalues -- 0.72541 0.72715 0.72830 0.72936 0.73160 Alpha virt. eigenvalues -- 0.73454 0.73512 0.73661 0.73951 0.74157 Alpha virt. eigenvalues -- 0.74289 0.74512 0.74797 0.74821 0.74984 Alpha virt. eigenvalues -- 0.75286 0.75446 0.75625 0.75690 0.75940 Alpha virt. eigenvalues -- 0.76221 0.76250 0.76429 0.76470 0.76992 Alpha virt. eigenvalues -- 0.77261 0.77571 0.77604 0.77825 0.78009 Alpha virt. eigenvalues -- 0.78128 0.78333 0.78430 0.78619 0.79003 Alpha virt. eigenvalues -- 0.79046 0.79250 0.79360 0.79534 0.79838 Alpha virt. eigenvalues -- 0.79896 0.80118 0.80485 0.80621 0.80711 Alpha virt. eigenvalues -- 0.80830 0.81217 0.81532 0.81723 0.81963 Alpha virt. eigenvalues -- 0.82061 0.82207 0.82229 0.82406 0.82579 Alpha virt. eigenvalues -- 0.82672 0.83032 0.83186 0.83462 0.83596 Alpha virt. eigenvalues -- 0.83860 0.84179 0.84285 0.84475 0.84758 Alpha virt. eigenvalues -- 0.85002 0.85162 0.85301 0.85438 0.85515 Alpha virt. eigenvalues -- 0.85841 0.85980 0.86121 0.86498 0.86567 Alpha virt. eigenvalues -- 0.86810 0.86979 0.87355 0.87503 0.87787 Alpha virt. eigenvalues -- 0.87944 0.88154 0.88318 0.88688 0.88769 Alpha virt. eigenvalues -- 0.88783 0.89266 0.89460 0.89793 0.89927 Alpha virt. eigenvalues -- 0.90011 0.90208 0.90459 0.90629 0.90814 Alpha virt. eigenvalues -- 0.91183 0.91266 0.91469 0.91522 0.91675 Alpha virt. eigenvalues -- 0.91886 0.92049 0.92328 0.92380 0.92592 Alpha virt. eigenvalues -- 0.92839 0.93170 0.93249 0.93348 0.93447 Alpha virt. eigenvalues -- 0.94001 0.94070 0.94406 0.94496 0.94628 Alpha virt. eigenvalues -- 0.94812 0.94964 0.95409 0.95648 0.95772 Alpha virt. eigenvalues -- 0.96005 0.96108 0.96289 0.96394 0.96611 Alpha virt. eigenvalues -- 0.96668 0.96859 0.97173 0.97406 0.97693 Alpha virt. eigenvalues -- 0.97732 0.97857 0.98001 0.98257 0.98429 Alpha virt. eigenvalues -- 0.98583 0.98839 0.99039 0.99137 0.99653 Alpha virt. eigenvalues -- 0.99770 1.00139 1.00191 1.00376 1.00544 Alpha virt. eigenvalues -- 1.00886 1.00965 1.01077 1.01365 1.01646 Alpha virt. eigenvalues -- 1.01753 1.02084 1.02261 1.02365 1.02553 Alpha virt. eigenvalues -- 1.02871 1.02995 1.03197 1.03398 1.03697 Alpha virt. eigenvalues -- 1.03871 1.03994 1.04167 1.04428 1.04485 Alpha virt. eigenvalues -- 1.04740 1.04927 1.04975 1.05272 1.05660 Alpha virt. eigenvalues -- 1.05780 1.05803 1.06095 1.06269 1.06387 Alpha virt. eigenvalues -- 1.06827 1.07111 1.07174 1.07425 1.07438 Alpha virt. eigenvalues -- 1.07682 1.07972 1.08043 1.08431 1.08790 Alpha virt. eigenvalues -- 1.08813 1.08870 1.09179 1.09334 1.09442 Alpha virt. eigenvalues -- 1.09806 1.10300 1.10480 1.10654 1.10923 Alpha virt. eigenvalues -- 1.10993 1.11228 1.11240 1.11447 1.11592 Alpha virt. eigenvalues -- 1.12003 1.12187 1.12374 1.12729 1.12869 Alpha virt. eigenvalues -- 1.13139 1.13384 1.13587 1.13860 1.13985 Alpha virt. eigenvalues -- 1.14122 1.14491 1.14677 1.14878 1.14960 Alpha virt. eigenvalues -- 1.15188 1.15392 1.15455 1.15613 1.15782 Alpha virt. eigenvalues -- 1.16020 1.16259 1.16644 1.16695 1.16946 Alpha virt. eigenvalues -- 1.17077 1.17206 1.17278 1.17642 1.17732 Alpha virt. eigenvalues -- 1.17856 1.17979 1.18238 1.18352 1.18620 Alpha virt. eigenvalues -- 1.18889 1.19067 1.19239 1.19509 1.19681 Alpha virt. eigenvalues -- 1.19703 1.19894 1.20202 1.20320 1.20583 Alpha virt. eigenvalues -- 1.20880 1.20963 1.21147 1.21488 1.21631 Alpha virt. eigenvalues -- 1.21723 1.21977 1.22102 1.22280 1.22312 Alpha virt. eigenvalues -- 1.22687 1.22878 1.23056 1.23258 1.23471 Alpha virt. eigenvalues -- 1.23521 1.23815 1.23946 1.24134 1.24311 Alpha virt. eigenvalues -- 1.24583 1.24628 1.25137 1.25241 1.25408 Alpha virt. eigenvalues -- 1.25541 1.25661 1.26051 1.26206 1.26299 Alpha virt. eigenvalues -- 1.26449 1.26543 1.27002 1.27071 1.27450 Alpha virt. eigenvalues -- 1.27640 1.27793 1.27828 1.27980 1.28204 Alpha virt. eigenvalues -- 1.28371 1.28600 1.28743 1.29088 1.29176 Alpha virt. eigenvalues -- 1.29373 1.29492 1.29819 1.30025 1.30294 Alpha virt. eigenvalues -- 1.30318 1.30572 1.30691 1.31041 1.31086 Alpha virt. eigenvalues -- 1.31098 1.31492 1.31612 1.31752 1.31903 Alpha virt. eigenvalues -- 1.32083 1.32282 1.32560 1.32766 1.32834 Alpha virt. eigenvalues -- 1.33039 1.33194 1.33322 1.33424 1.33884 Alpha virt. eigenvalues -- 1.33960 1.34121 1.34443 1.34478 1.34642 Alpha virt. eigenvalues -- 1.35051 1.35121 1.35248 1.35408 1.35704 Alpha virt. eigenvalues -- 1.35767 1.35934 1.36147 1.36374 1.36472 Alpha virt. eigenvalues -- 1.36655 1.36904 1.36972 1.37416 1.37627 Alpha virt. eigenvalues -- 1.37691 1.37793 1.38006 1.38164 1.38173 Alpha virt. eigenvalues -- 1.38869 1.38970 1.39070 1.39124 1.39210 Alpha virt. eigenvalues -- 1.39502 1.39758 1.39907 1.40138 1.40260 Alpha virt. eigenvalues -- 1.40427 1.40506 1.40766 1.40836 1.40917 Alpha virt. eigenvalues -- 1.41170 1.41311 1.41476 1.41612 1.41810 Alpha virt. eigenvalues -- 1.42052 1.42311 1.42463 1.42578 1.42676 Alpha virt. eigenvalues -- 1.42861 1.43163 1.43375 1.43478 1.43531 Alpha virt. eigenvalues -- 1.43945 1.44052 1.44257 1.44349 1.44569 Alpha virt. eigenvalues -- 1.44774 1.44952 1.44972 1.45234 1.45549 Alpha virt. eigenvalues -- 1.45707 1.45891 1.45971 1.46295 1.46388 Alpha virt. eigenvalues -- 1.46623 1.46824 1.46978 1.47305 1.47507 Alpha virt. eigenvalues -- 1.47725 1.47834 1.48128 1.48306 1.48478 Alpha virt. eigenvalues -- 1.48660 1.48908 1.49089 1.49289 1.49395 Alpha virt. eigenvalues -- 1.49745 1.49860 1.50301 1.50524 1.50742 Alpha virt. eigenvalues -- 1.50881 1.50988 1.51287 1.51326 1.51597 Alpha virt. eigenvalues -- 1.51746 1.51921 1.52069 1.52392 1.52839 Alpha virt. eigenvalues -- 1.52963 1.53287 1.53444 1.53491 1.53684 Alpha virt. eigenvalues -- 1.54159 1.54260 1.54330 1.54582 1.54677 Alpha virt. eigenvalues -- 1.54974 1.55102 1.55312 1.55698 1.55854 Alpha virt. eigenvalues -- 1.56168 1.56237 1.56671 1.56693 1.57068 Alpha virt. eigenvalues -- 1.57086 1.57428 1.57521 1.57663 1.57955 Alpha virt. eigenvalues -- 1.58295 1.58526 1.58684 1.59052 1.59064 Alpha virt. eigenvalues -- 1.59439 1.59552 1.59805 1.59904 1.60201 Alpha virt. eigenvalues -- 1.60342 1.60419 1.60672 1.60851 1.61201 Alpha virt. eigenvalues -- 1.61370 1.61425 1.61625 1.61849 1.62400 Alpha virt. eigenvalues -- 1.62537 1.62610 1.62894 1.63040 1.63385 Alpha virt. eigenvalues -- 1.63711 1.63943 1.64154 1.64363 1.64624 Alpha virt. eigenvalues -- 1.64756 1.64930 1.65083 1.65396 1.65479 Alpha virt. eigenvalues -- 1.65985 1.66080 1.66157 1.66555 1.66613 Alpha virt. eigenvalues -- 1.66731 1.67033 1.67408 1.67605 1.67859 Alpha virt. eigenvalues -- 1.67951 1.68267 1.68450 1.68751 1.68908 Alpha virt. eigenvalues -- 1.69130 1.69309 1.69674 1.69956 1.70290 Alpha virt. eigenvalues -- 1.70436 1.70525 1.70823 1.70911 1.71332 Alpha virt. eigenvalues -- 1.71384 1.71612 1.71725 1.71887 1.71986 Alpha virt. eigenvalues -- 1.72273 1.72656 1.72906 1.73003 1.73285 Alpha virt. eigenvalues -- 1.73470 1.73606 1.73751 1.74066 1.74307 Alpha virt. eigenvalues -- 1.74393 1.74760 1.75036 1.75196 1.75330 Alpha virt. eigenvalues -- 1.75614 1.75866 1.75931 1.76262 1.76356 Alpha virt. eigenvalues -- 1.76458 1.76911 1.77094 1.77132 1.77420 Alpha virt. eigenvalues -- 1.77682 1.78004 1.78067 1.78299 1.78535 Alpha virt. eigenvalues -- 1.78704 1.78828 1.78983 1.79169 1.79373 Alpha virt. eigenvalues -- 1.79627 1.79843 1.80026 1.80230 1.80472 Alpha virt. eigenvalues -- 1.80729 1.80848 1.81175 1.81345 1.81677 Alpha virt. eigenvalues -- 1.81867 1.81997 1.82130 1.82259 1.82606 Alpha virt. eigenvalues -- 1.82739 1.83045 1.83305 1.83429 1.83578 Alpha virt. eigenvalues -- 1.83879 1.83977 1.84017 1.84348 1.84867 Alpha virt. eigenvalues -- 1.85066 1.85161 1.85420 1.85624 1.85846 Alpha virt. eigenvalues -- 1.86111 1.86385 1.86478 1.86551 1.86719 Alpha virt. eigenvalues -- 1.87157 1.87281 1.87418 1.87660 1.87736 Alpha virt. eigenvalues -- 1.87874 1.88038 1.88349 1.88533 1.88745 Alpha virt. eigenvalues -- 1.88813 1.89305 1.89606 1.89824 1.89910 Alpha virt. eigenvalues -- 1.90080 1.90095 1.90279 1.90447 1.90790 Alpha virt. eigenvalues -- 1.90989 1.91408 1.91484 1.91741 1.91826 Alpha virt. eigenvalues -- 1.92050 1.92161 1.92583 1.92828 1.93106 Alpha virt. eigenvalues -- 1.93374 1.93813 1.93958 1.94148 1.94379 Alpha virt. eigenvalues -- 1.94556 1.94733 1.95015 1.95187 1.95477 Alpha virt. eigenvalues -- 1.95728 1.95978 1.96182 1.96605 1.96668 Alpha virt. eigenvalues -- 1.96696 1.96978 1.97455 1.97721 1.97788 Alpha virt. eigenvalues -- 1.97888 1.98631 1.99011 1.99205 1.99530 Alpha virt. eigenvalues -- 1.99801 1.99989 2.00253 2.00487 2.00864 Alpha virt. eigenvalues -- 2.01122 2.01344 2.01588 2.01908 2.02310 Alpha virt. eigenvalues -- 2.02710 2.03094 2.03322 2.03781 2.04163 Alpha virt. eigenvalues -- 2.04522 2.04772 2.05172 2.05671 2.05798 Alpha virt. eigenvalues -- 2.06429 2.06889 2.07169 2.07692 2.08023 Alpha virt. eigenvalues -- 2.08275 2.08460 2.08707 2.08998 2.09394 Alpha virt. eigenvalues -- 2.09789 2.09893 2.10178 2.10240 2.10537 Alpha virt. eigenvalues -- 2.10814 2.10939 2.11048 2.11293 2.11481 Alpha virt. eigenvalues -- 2.11790 2.12016 2.12219 2.12504 2.12741 Alpha virt. eigenvalues -- 2.12991 2.13218 2.13597 2.13801 2.14052 Alpha virt. eigenvalues -- 2.14194 2.14258 2.14577 2.14683 2.14897 Alpha virt. eigenvalues -- 2.15017 2.15226 2.15451 2.15609 2.15994 Alpha virt. eigenvalues -- 2.16079 2.16466 2.16611 2.16783 2.17030 Alpha virt. eigenvalues -- 2.17177 2.17415 2.17664 2.18145 2.18429 Alpha virt. eigenvalues -- 2.18834 2.19185 2.19281 2.19431 2.19664 Alpha virt. eigenvalues -- 2.19768 2.20334 2.20525 2.20916 2.21198 Alpha virt. eigenvalues -- 2.21386 2.21741 2.21863 2.22246 2.22339 Alpha virt. eigenvalues -- 2.22753 2.22939 2.23407 2.23488 2.23841 Alpha virt. eigenvalues -- 2.24112 2.24393 2.24597 2.24789 2.24857 Alpha virt. eigenvalues -- 2.25453 2.25666 2.25941 2.26314 2.26522 Alpha virt. eigenvalues -- 2.26731 2.26857 2.26959 2.27144 2.27484 Alpha virt. eigenvalues -- 2.27697 2.27795 2.28099 2.28277 2.28381 Alpha virt. eigenvalues -- 2.28746 2.29182 2.29310 2.29625 2.30043 Alpha virt. eigenvalues -- 2.30201 2.30605 2.30669 2.30900 2.31075 Alpha virt. eigenvalues -- 2.31589 2.32165 2.32460 2.32766 2.33079 Alpha virt. eigenvalues -- 2.33102 2.33499 2.33941 2.34496 2.35004 Alpha virt. eigenvalues -- 2.35230 2.35738 2.36049 2.36327 2.36413 Alpha virt. eigenvalues -- 2.36656 2.36986 2.37279 2.37592 2.37853 Alpha virt. eigenvalues -- 2.38169 2.38393 2.38652 2.38750 2.39028 Alpha virt. eigenvalues -- 2.39182 2.39361 2.39733 2.40082 2.40522 Alpha virt. eigenvalues -- 2.40976 2.41227 2.41458 2.41678 2.42061 Alpha virt. eigenvalues -- 2.42205 2.42510 2.42993 2.43120 2.43396 Alpha virt. eigenvalues -- 2.43674 2.44155 2.44498 2.44705 2.45087 Alpha virt. eigenvalues -- 2.45108 2.45452 2.45592 2.45968 2.46125 Alpha virt. eigenvalues -- 2.46719 2.47058 2.47284 2.47611 2.47720 Alpha virt. eigenvalues -- 2.47937 2.48314 2.48424 2.48672 2.48949 Alpha virt. eigenvalues -- 2.49120 2.49471 2.49581 2.49848 2.50296 Alpha virt. eigenvalues -- 2.50591 2.51026 2.51273 2.51366 2.51742 Alpha virt. eigenvalues -- 2.51984 2.52626 2.52946 2.53207 2.53376 Alpha virt. eigenvalues -- 2.53713 2.54021 2.54250 2.54532 2.54759 Alpha virt. eigenvalues -- 2.54792 2.55147 2.55295 2.55806 2.56087 Alpha virt. eigenvalues -- 2.56402 2.56486 2.56819 2.57026 2.57406 Alpha virt. eigenvalues -- 2.57655 2.57799 2.58229 2.58377 2.58620 Alpha virt. eigenvalues -- 2.58871 2.59161 2.59332 2.59580 2.60565 Alpha virt. eigenvalues -- 2.60584 2.60713 2.61215 2.61273 2.61991 Alpha virt. eigenvalues -- 2.62041 2.62185 2.62639 2.62760 2.63339 Alpha virt. eigenvalues -- 2.63684 2.64085 2.64488 2.64769 2.65130 Alpha virt. eigenvalues -- 2.65273 2.65701 2.66240 2.66304 2.66517 Alpha virt. eigenvalues -- 2.66894 2.67293 2.68212 2.68277 2.68593 Alpha virt. eigenvalues -- 2.68898 2.69513 2.69991 2.70185 2.70259 Alpha virt. eigenvalues -- 2.70473 2.70734 2.71431 2.71698 2.72111 Alpha virt. eigenvalues -- 2.72222 2.72689 2.73087 2.73543 2.73743 Alpha virt. eigenvalues -- 2.74540 2.75284 2.75459 2.75802 2.76565 Alpha virt. eigenvalues -- 2.76994 2.77067 2.78012 2.78904 2.79409 Alpha virt. eigenvalues -- 2.79918 2.80099 2.80690 2.80998 2.81718 Alpha virt. eigenvalues -- 2.81870 2.82130 2.82754 2.83304 2.83606 Alpha virt. eigenvalues -- 2.83722 2.83949 2.84137 2.84857 2.85113 Alpha virt. eigenvalues -- 2.85344 2.85398 2.85848 2.86289 2.86567 Alpha virt. eigenvalues -- 2.86946 2.87210 2.87543 2.87945 2.88610 Alpha virt. eigenvalues -- 2.89057 2.89179 2.89574 2.90826 2.91218 Alpha virt. eigenvalues -- 2.91515 2.91799 2.92003 2.92736 2.92889 Alpha virt. eigenvalues -- 2.93195 2.94086 2.94306 2.94904 2.95179 Alpha virt. eigenvalues -- 2.95394 2.95793 2.95991 2.96454 2.96575 Alpha virt. eigenvalues -- 2.97473 2.97611 2.97777 2.98150 2.98698 Alpha virt. eigenvalues -- 2.98775 2.99062 2.99271 2.99616 2.99816 Alpha virt. eigenvalues -- 3.00149 3.00290 3.00576 3.00909 3.01418 Alpha virt. eigenvalues -- 3.01626 3.01837 3.02671 3.02964 3.03217 Alpha virt. eigenvalues -- 3.03762 3.04212 3.04328 3.04650 3.04772 Alpha virt. eigenvalues -- 3.05127 3.05454 3.05779 3.05950 3.06258 Alpha virt. eigenvalues -- 3.06584 3.06804 3.06985 3.07187 3.07650 Alpha virt. eigenvalues -- 3.07757 3.07960 3.08130 3.08357 3.08660 Alpha virt. eigenvalues -- 3.09059 3.09281 3.09363 3.09710 3.10095 Alpha virt. eigenvalues -- 3.10267 3.10520 3.10585 3.11202 3.11335 Alpha virt. eigenvalues -- 3.11592 3.12009 3.12546 3.12753 3.13133 Alpha virt. eigenvalues -- 3.13301 3.13573 3.13933 3.14209 3.14891 Alpha virt. eigenvalues -- 3.15374 3.15973 3.16082 3.16477 3.16909 Alpha virt. eigenvalues -- 3.17484 3.17703 3.18305 3.18673 3.18875 Alpha virt. eigenvalues -- 3.19136 3.19363 3.19652 3.20389 3.20813 Alpha virt. eigenvalues -- 3.21394 3.21656 3.21787 3.22132 3.22429 Alpha virt. eigenvalues -- 3.22741 3.22935 3.23174 3.23516 3.24125 Alpha virt. eigenvalues -- 3.24170 3.24607 3.24933 3.25160 3.25265 Alpha virt. eigenvalues -- 3.25594 3.25923 3.25977 3.26215 3.26623 Alpha virt. eigenvalues -- 3.26699 3.26739 3.27260 3.27715 3.27894 Alpha virt. eigenvalues -- 3.28302 3.28862 3.29415 3.29492 3.29809 Alpha virt. eigenvalues -- 3.29960 3.30365 3.30950 3.31174 3.31659 Alpha virt. eigenvalues -- 3.31836 3.32384 3.32946 3.33273 3.33332 Alpha virt. eigenvalues -- 3.33416 3.33921 3.34699 3.34911 3.35302 Alpha virt. eigenvalues -- 3.35672 3.36006 3.36093 3.36351 3.36603 Alpha virt. eigenvalues -- 3.36919 3.37007 3.37212 3.37520 3.37870 Alpha virt. eigenvalues -- 3.37901 3.38013 3.38189 3.38428 3.38733 Alpha virt. eigenvalues -- 3.38971 3.39476 3.39553 3.39823 3.40013 Alpha virt. eigenvalues -- 3.40101 3.40435 3.40492 3.40713 3.40788 Alpha virt. eigenvalues -- 3.41136 3.41467 3.41638 3.41765 3.41776 Alpha virt. eigenvalues -- 3.42074 3.42168 3.42419 3.42626 3.42673 Alpha virt. eigenvalues -- 3.43036 3.43437 3.43661 3.43806 3.44144 Alpha virt. eigenvalues -- 3.44395 3.44545 3.44610 3.45227 3.45583 Alpha virt. eigenvalues -- 3.45667 3.45895 3.46153 3.46342 3.46512 Alpha virt. eigenvalues -- 3.46632 3.47057 3.47336 3.47406 3.47545 Alpha virt. eigenvalues -- 3.47808 3.47959 3.48389 3.48569 3.48737 Alpha virt. eigenvalues -- 3.49213 3.49372 3.49510 3.49638 3.49990 Alpha virt. eigenvalues -- 3.50153 3.50455 3.50681 3.50839 3.51264 Alpha virt. eigenvalues -- 3.51543 3.51931 3.52178 3.52421 3.52762 Alpha virt. eigenvalues -- 3.52912 3.53033 3.53726 3.53860 3.53990 Alpha virt. eigenvalues -- 3.54512 3.54859 3.55056 3.55578 3.55951 Alpha virt. eigenvalues -- 3.55995 3.56126 3.56678 3.56959 3.57182 Alpha virt. eigenvalues -- 3.57461 3.57597 3.57773 3.58372 3.58665 Alpha virt. eigenvalues -- 3.58778 3.59070 3.59645 3.59843 3.60591 Alpha virt. eigenvalues -- 3.60903 3.61110 3.61472 3.61669 3.62119 Alpha virt. eigenvalues -- 3.62154 3.62494 3.62942 3.63275 3.63520 Alpha virt. eigenvalues -- 3.63707 3.63971 3.64168 3.64637 3.64774 Alpha virt. eigenvalues -- 3.65242 3.65486 3.65793 3.66152 3.66429 Alpha virt. eigenvalues -- 3.66751 3.67208 3.67872 3.68412 3.68780 Alpha virt. eigenvalues -- 3.68809 3.69677 3.70217 3.70899 3.71189 Alpha virt. eigenvalues -- 3.71376 3.72390 3.72530 3.72811 3.73391 Alpha virt. eigenvalues -- 3.73740 3.74126 3.74469 3.74687 3.74975 Alpha virt. eigenvalues -- 3.75343 3.75847 3.76387 3.76691 3.77046 Alpha virt. eigenvalues -- 3.77488 3.78145 3.78311 3.79031 3.79303 Alpha virt. eigenvalues -- 3.79866 3.80427 3.81234 3.81847 3.82340 Alpha virt. eigenvalues -- 3.83666 3.84253 3.84586 3.85571 3.86134 Alpha virt. eigenvalues -- 3.86674 3.87061 3.87297 3.87486 3.88369 Alpha virt. eigenvalues -- 3.88493 3.89706 3.90360 3.90524 3.91149 Alpha virt. eigenvalues -- 3.92001 3.92617 3.93746 3.96255 3.96797 Alpha virt. eigenvalues -- 3.97580 3.98888 4.01200 4.01540 4.02361 Alpha virt. eigenvalues -- 4.02451 4.03047 4.03554 4.03733 4.04846 Alpha virt. eigenvalues -- 4.06087 4.06509 4.07324 4.08110 4.09833 Alpha virt. eigenvalues -- 4.10486 4.10703 4.11316 4.11600 4.11750 Alpha virt. eigenvalues -- 4.11970 4.12174 4.12516 4.13251 4.13383 Alpha virt. eigenvalues -- 4.13850 4.14636 4.15315 4.16737 4.16988 Alpha virt. eigenvalues -- 4.17961 4.18237 4.18397 4.18647 4.18887 Alpha virt. eigenvalues -- 4.19158 4.20326 4.20520 4.20851 4.21229 Alpha virt. eigenvalues -- 4.21670 4.21954 4.22260 4.22781 4.22951 Alpha virt. eigenvalues -- 4.23318 4.24747 4.25034 4.26305 4.26580 Alpha virt. eigenvalues -- 4.27205 4.28116 4.29325 4.29370 4.30504 Alpha virt. eigenvalues -- 4.30806 4.31124 4.31234 4.31869 4.31994 Alpha virt. eigenvalues -- 4.32637 4.33047 4.33203 4.34222 4.35178 Alpha virt. eigenvalues -- 4.36167 4.36455 4.36924 4.38243 4.39356 Alpha virt. eigenvalues -- 4.41125 4.41474 4.41980 4.42622 4.42970 Alpha virt. eigenvalues -- 4.43649 4.44285 4.44853 4.44935 4.45552 Alpha virt. eigenvalues -- 4.46595 4.47104 4.50275 4.51247 4.51806 Alpha virt. eigenvalues -- 4.51930 4.52217 4.52573 4.53467 4.54859 Alpha virt. eigenvalues -- 4.56892 4.57598 4.59993 4.61087 4.61647 Alpha virt. eigenvalues -- 4.61785 4.61972 4.63237 4.63315 4.63942 Alpha virt. eigenvalues -- 4.64427 4.66381 4.67243 4.68099 4.70302 Alpha virt. eigenvalues -- 4.70912 4.71610 4.73115 4.74139 4.75085 Alpha virt. eigenvalues -- 4.76767 4.76964 4.77412 4.77624 4.77808 Alpha virt. eigenvalues -- 4.77952 4.78368 4.78448 4.79142 4.79215 Alpha virt. eigenvalues -- 4.80287 4.80939 4.82073 4.82364 4.83465 Alpha virt. eigenvalues -- 4.84097 4.84749 4.85938 4.86235 4.87395 Alpha virt. eigenvalues -- 4.87884 4.89233 4.89679 4.90436 4.90655 Alpha virt. eigenvalues -- 4.91516 4.92107 4.92752 4.94022 4.95075 Alpha virt. eigenvalues -- 4.95521 4.96255 4.97095 4.97533 4.98964 Alpha virt. eigenvalues -- 5.00575 5.00989 5.01347 5.01646 5.02110 Alpha virt. eigenvalues -- 5.02643 5.03134 5.03618 5.03723 5.04407 Alpha virt. eigenvalues -- 5.05174 5.05402 5.06854 5.07440 5.07490 Alpha virt. eigenvalues -- 5.07741 5.08627 5.09426 5.09535 5.09680 Alpha virt. eigenvalues -- 5.10958 5.11325 5.11859 5.12059 5.12974 Alpha virt. eigenvalues -- 5.13820 5.14174 5.14630 5.15394 5.16245 Alpha virt. eigenvalues -- 5.16401 5.17153 5.17360 5.17484 5.17641 Alpha virt. eigenvalues -- 5.18261 5.18627 5.19055 5.19569 5.20211 Alpha virt. eigenvalues -- 5.20809 5.21444 5.21797 5.22440 5.22561 Alpha virt. eigenvalues -- 5.23913 5.24162 5.26235 5.26344 5.27072 Alpha virt. eigenvalues -- 5.27603 5.28579 5.29231 5.32193 5.32322 Alpha virt. eigenvalues -- 5.32912 5.33655 5.34055 5.35115 5.35756 Alpha virt. eigenvalues -- 5.36443 5.36546 5.37275 5.37498 5.38469 Alpha virt. eigenvalues -- 5.38979 5.39062 5.39443 5.39768 5.39963 Alpha virt. eigenvalues -- 5.40881 5.41428 5.41543 5.41907 5.41989 Alpha virt. eigenvalues -- 5.42141 5.42557 5.42953 5.43255 5.43620 Alpha virt. eigenvalues -- 5.44166 5.44728 5.45131 5.46341 5.47495 Alpha virt. eigenvalues -- 5.48670 5.49036 5.52022 5.52588 5.52623 Alpha virt. eigenvalues -- 5.53374 5.53950 5.55527 5.60146 5.60448 Alpha virt. eigenvalues -- 5.61286 5.61424 5.62850 5.63154 5.63634 Alpha virt. eigenvalues -- 5.64260 5.70292 5.71076 5.71322 5.71413 Alpha virt. eigenvalues -- 5.71857 5.72052 5.72404 5.72635 5.72733 Alpha virt. eigenvalues -- 5.72936 5.73123 5.73218 5.73404 5.73688 Alpha virt. eigenvalues -- 5.74036 5.74235 5.74261 5.74429 5.74772 Alpha virt. eigenvalues -- 5.74807 5.75220 5.75593 5.75853 5.76130 Alpha virt. eigenvalues -- 5.76671 5.77020 5.77641 5.78019 5.78862 Alpha virt. eigenvalues -- 5.79253 5.80984 5.81386 5.82187 5.86465 Alpha virt. eigenvalues -- 5.86783 5.87578 5.88276 5.88641 5.88865 Alpha virt. eigenvalues -- 5.89741 5.89989 6.09514 6.10286 6.10545 Alpha virt. eigenvalues -- 6.11479 6.11987 6.13140 6.14394 6.15551 Alpha virt. eigenvalues -- 6.16315 6.16952 6.18501 6.19192 6.19627 Alpha virt. eigenvalues -- 6.20288 6.21818 6.22646 6.25980 6.27419 Alpha virt. eigenvalues -- 6.29176 6.29831 6.38506 6.38996 6.41144 Alpha virt. eigenvalues -- 6.41944 7.02388 7.06286 7.09937 7.13212 Alpha virt. eigenvalues -- 7.18568 7.20120 7.21227 7.21544 7.23283 Alpha virt. eigenvalues -- 7.24879 7.26029 7.26142 7.27784 7.28391 Alpha virt. eigenvalues -- 7.31460 7.31557 7.34281 7.35266 7.36345 Alpha virt. eigenvalues -- 7.38575 7.41689 7.42153 7.49807 7.50526 Alpha virt. eigenvalues -- 7.51534 7.53963 7.66868 7.68987 7.70140 Alpha virt. eigenvalues -- 7.70856 7.72112 7.72306 7.73515 7.74828 Alpha virt. eigenvalues -- 7.75976 7.77307 7.77561 7.78196 7.78296 Alpha virt. eigenvalues -- 7.79164 7.79950 7.80310 7.80878 7.81166 Alpha virt. eigenvalues -- 7.81308 7.81614 7.82587 7.82747 7.83556 Alpha virt. eigenvalues -- 7.83823 7.84008 7.84533 7.85058 7.85478 Alpha virt. eigenvalues -- 7.87055 7.88280 7.88861 7.89604 7.90116 Alpha virt. eigenvalues -- 7.92039 7.92332 7.94887 7.95388 7.96465 Alpha virt. eigenvalues -- 7.99138 8.00872 8.05869 8.07068 8.07665 Alpha virt. eigenvalues -- 8.09245 8.10865 8.11327 8.12534 8.13293 Alpha virt. eigenvalues -- 8.14533 8.15069 8.16487 8.18010 8.20139 Alpha virt. eigenvalues -- 8.20540 8.20876 8.21987 8.22163 8.24406 Alpha virt. eigenvalues -- 8.24535 8.25470 8.25975 8.27234 8.28121 Alpha virt. eigenvalues -- 8.31260 8.32132 8.33723 8.34995 8.38048 Alpha virt. eigenvalues -- 8.40567 8.43082 8.44611 8.64501 8.64551 Alpha virt. eigenvalues -- 8.66892 8.67333 8.73660 8.74647 8.76083 Alpha virt. eigenvalues -- 8.76644 8.78513 8.80228 8.82480 8.84537 Alpha virt. eigenvalues -- 9.52151 9.52883 9.56734 9.56859 9.64497 Alpha virt. eigenvalues -- 9.66428 9.67075 9.69436 9.99121 9.99808 Alpha virt. eigenvalues -- 9.99973 10.00829 10.01046 10.01467 10.02148 Alpha virt. eigenvalues -- 10.02314 10.05215 10.05810 10.07215 10.07844 Alpha virt. eigenvalues -- 10.31426 10.31753 10.31937 10.32205 10.32480 Alpha virt. eigenvalues -- 10.33892 10.34451 10.34717 10.35783 10.36605 Alpha virt. eigenvalues -- 10.37839 10.39660 10.44479 10.44601 10.46217 Alpha virt. eigenvalues -- 10.47359 10.48972 10.49999 10.51519 10.51874 Alpha virt. eigenvalues -- 10.60120 10.63485 10.77577 10.78745 10.90274 Alpha virt. eigenvalues -- 10.90821 11.36759 11.42415 11.51436 11.52465 Alpha virt. eigenvalues -- 13.97163 14.02130 14.15016 14.16521 14.29082 Alpha virt. eigenvalues -- 14.30151 14.32235 14.36442 23.42862 23.44210 Alpha virt. eigenvalues -- 23.44721 23.46785 23.75893 23.77024 23.77504 Alpha virt. eigenvalues -- 23.77708 23.77898 23.78292 23.78598 23.79034 Alpha virt. eigenvalues -- 23.84630 23.84820 23.85588 23.85941 23.93731 Alpha virt. eigenvalues -- 23.94359 23.95360 23.95808 23.98361 23.98947 Alpha virt. eigenvalues -- 24.00396 24.01432 24.01816 24.02243 24.03016 Alpha virt. eigenvalues -- 24.03326 24.03731 24.04118 24.04194 24.04972 Alpha virt. eigenvalues -- 24.12287 24.13023 24.13935 24.14350 44.25091 Alpha virt. eigenvalues -- 44.39398 44.40812 53.49345 53.53749 53.68403 Alpha virt. eigenvalues -- 53.69732 53.83798 53.84734 60.41816 69.70988 Alpha virt. eigenvalues -- 69.71933 69.72871 69.73878 69.87838 69.88294 Alpha virt. eigenvalues -- 69.88321 69.88709 69.89876 69.90177 69.90587 Alpha virt. eigenvalues -- 69.90941 69.91963 69.92729 69.94169 69.94673 Alpha virt. eigenvalues -- 70.04580 70.04618 70.06816 70.06991 70.07112 Alpha virt. eigenvalues -- 70.07606 70.08571 70.09159 70.09655 70.10247 Alpha virt. eigenvalues -- 70.11074 70.11438 70.11500 70.12560 70.13495 Alpha virt. eigenvalues -- 70.13765 70.15709 70.15860 70.17612 70.18110 Alpha virt. eigenvalues -- 71.42372 71.46551 140.96391 163.25867 163.33419 Alpha virt. eigenvalues -- 420.85527 485.19282 485.27425 Condensed to atoms (all electrons): Mulliken charges: 1 1 P -0.004400 2 P -0.074582 3 Si 0.176319 4 C 0.000144 5 C 0.000072 6 C -0.000017 7 H -0.000000 8 C 0.000038 9 C -0.000138 10 H -0.000003 11 C -0.000428 12 C -0.000075 13 H -0.000043 14 H -0.000004 15 H -0.000005 16 C 0.000001 17 H 0.000000 18 H -0.000000 19 H -0.000000 20 C 0.000555 21 H -0.006575 22 H -0.000135 23 H -0.001988 24 C 0.003422 25 C -0.000433 26 C 0.006570 27 H -0.000876 28 C -0.002209 29 C 0.001863 30 H -0.004859 31 C -0.005151 32 C 0.000545 33 H -0.003028 34 H -0.000374 35 H -0.000103 36 C -0.001407 37 H -0.002367 38 H -0.001910 39 H -0.000025 40 C 0.004330 41 H 0.000099 42 H -0.001843 43 H -0.002811 44 C -0.246561 45 C 0.163051 46 C -0.186753 47 H 0.025393 48 C 0.159755 49 C -0.187012 50 H 0.026343 51 C 0.126470 52 C -0.323713 53 H 0.148875 54 H 0.076417 55 H 0.123212 56 C -0.252277 57 H 0.099255 58 H 0.091695 59 H 0.088366 60 C -0.275739 61 H 0.119365 62 H 0.072671 63 H 0.131561 64 C -0.181419 65 C 0.082539 66 C -0.184013 67 H 0.020572 68 C 0.155831 69 C -0.160861 70 H 0.021017 71 C 0.110023 72 C -0.258213 73 H 0.113785 74 H 0.071848 75 H 0.116951 76 C -0.267080 77 H 0.085761 78 H 0.114970 79 H 0.084635 80 C -0.255662 81 H 0.112246 82 H 0.071998 83 H 0.108326 84 P 0.026642 85 P 0.027962 86 Si 0.051167 87 C -0.247377 88 C 0.123088 89 C -0.192992 90 H 0.025262 91 C 0.150772 92 C -0.173976 93 H 0.024487 94 C 0.155721 95 C -0.281611 96 H 0.114885 97 H 0.070260 98 H 0.111096 99 C -0.261507 100 H 0.085222 101 H 0.100092 102 H 0.098876 103 C -0.294811 104 H 0.094334 105 H 0.112057 106 H 0.109280 107 C -0.164117 108 C -0.189755 109 H 0.025419 110 C 0.147769 111 C -0.184903 112 H 0.031454 113 C 0.098514 114 C -0.255330 115 H 0.095232 116 H 0.089248 117 H 0.097964 118 C -0.294059 119 H 0.114798 120 H 0.084253 121 H 0.121528 122 C 0.000853 123 C 0.000040 124 C -0.000087 125 H -0.000159 126 C -0.000899 127 C -0.000196 128 H -0.000236 129 C -0.002823 130 C -0.001576 131 H -0.002998 132 H -0.000477 133 H 0.000537 134 C -0.000003 135 H -0.000110 136 H 0.000002 137 H 0.000005 138 C -0.001808 139 H 0.000001 140 H -0.002132 141 H 0.006235 142 C -0.000128 143 C -0.001299 144 C -0.000244 145 H -0.000004 146 C 0.000036 147 C -0.000052 148 H -0.000000 149 C 0.000111 150 C 0.001527 151 H -0.002699 152 H -0.000307 153 H -0.007670 154 C -0.000001 155 H -0.000000 156 H -0.000000 157 H -0.000000 158 C -0.000086 159 H -0.000025 160 H -0.000006 161 H -0.000394 162 C -0.266512 163 H 0.111370 164 H 0.136490 165 H 0.071760 166 C 0.095218 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P -0.004400 2 P -0.074582 3 Si 0.176319 4 C 0.000144 5 C 0.000072 6 C -0.000018 8 C 0.000038 9 C -0.000141 11 C -0.000428 12 C -0.000127 16 C 0.000001 20 C -0.008144 24 C 0.003422 25 C -0.000433 26 C 0.005695 28 C -0.002209 29 C -0.002996 31 C -0.005151 32 C -0.002960 36 C -0.005710 40 C -0.000226 44 C -0.246561 45 C 0.163051 46 C -0.161359 48 C 0.159755 49 C -0.160669 51 C 0.126470 52 C 0.024791 56 C 0.027039 60 C 0.047858 64 C -0.181419 65 C 0.082539 66 C -0.163440 68 C 0.155831 69 C -0.139844 71 C 0.110023 72 C 0.044370 76 C 0.018285 80 C 0.036909 84 P 0.026642 85 P 0.027962 86 Si 0.051167 87 C -0.247377 88 C 0.123088 89 C -0.167729 91 C 0.150772 92 C -0.149489 94 C 0.155721 95 C 0.014631 99 C 0.022684 103 C 0.020860 107 C -0.164117 108 C -0.164336 110 C 0.147769 111 C -0.153449 113 C 0.098514 114 C 0.027114 118 C 0.026521 122 C 0.000853 123 C 0.000040 124 C -0.000246 126 C -0.000899 127 C -0.000433 129 C -0.002823 130 C -0.004513 134 C -0.000105 138 C 0.002296 142 C -0.000128 143 C -0.001299 144 C -0.000248 146 C 0.000036 147 C -0.000052 149 C 0.000111 150 C -0.009149 154 C -0.000001 158 C -0.000510 162 C 0.053108 166 C 0.095218 Mulliken charges condensed to fragments: 1 -0.038487 2 0.038487 Electronic spatial extent (au): = 31975.8580 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4328 Y= 1.6887 Z= 0.8812 Tot= 3.0898 Quadrupole moment (field-independent basis, Debye-Ang): XX= -242.0443 YY= -242.2464 ZZ= -241.5690 XY= -3.6107 XZ= 5.1054 YZ= -3.3602 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0911 YY= -0.2932 ZZ= 0.3842 XY= -3.6107 XZ= 5.1054 YZ= -3.3602 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2070.6545 YYY= -269.2909 ZZZ= -633.5418 XYY= 701.1024 XXY= -21.1651 XXZ= -238.6712 XZZ= 709.3655 YZZ= -85.0003 YYZ= -180.6762 XYZ= 16.9472 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20035.5092 YYYY= -16269.9139 ZZZZ= -6744.7497 XXXY= -542.1012 XXXZ= 75.3004 YYYX= 269.6647 YYYZ= -133.8005 ZZZX= 103.5702 ZZZY= -27.1400 XXYY= -6062.9873 XXZZ= -4507.0063 YYZZ= -3800.0656 XXYZ= 13.2710 YYXZ= -7.4061 ZZXY= 10.2993 N-N= 5.227411509918D+03 E-N=-1.601413447041D+04 KE= 2.362580603732D+03 CPIOFr: IOpCl= 0 IRwI=-1 IRwCP= 731 ICalc= 1 LCPTot= 8575252 Len1MO= 22515276 IndFrg= 53605804 Counterpoise: doing DCBS calculation for fragment 2 NewBq=T Basis read from rwf: (5D, 7F) 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 152 alpha electrons 152 beta electrons nuclear repulsion energy 5227.8712881626 Hartrees. 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. Nuclear repulsion after empirical dispersion term = 5227.6785618632 Hartrees. Density basis read from rwf: (5D, 7F) 10330 Density fitting functions There are 10330 symmetry adapted density basis functions of A symmetry. One-electron integrals computed using PRISM. NBasis= 2370 RedAO= T EigKep= 3.33D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 NBasis= 2370 NBas6D= 2526 NTT= 2809635 NTT6D= 3191601 NDBShl= 1730 NDBF= 10330 NDBF6D= 12116 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 12116 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.97D-07 NDBF= 10330 NBFD= 10330 NRank= 10218 NBFDU= 10218 S*AI*S= 16.9189700026 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. 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB97D) = -2369.90214392 A.U. after 19 cycles NFock= 19 Conv=0.34D-08 -V/T= 2.0031 Hyperfine terms turned off by default for NAtoms > 100. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.25533 -76.24841 -65.36921 -9.91587 -9.91441 Alpha occ. eigenvalues -- -9.91253 -9.91244 -9.91160 -9.91066 -9.91046 Alpha occ. eigenvalues -- -9.90947 -9.90947 -9.90870 -9.90751 -9.90407 Alpha occ. eigenvalues -- -9.90401 -9.90351 -9.90112 -9.90057 -9.90008 Alpha occ. eigenvalues -- -9.89697 -9.89599 -9.89573 -9.89422 -9.89274 Alpha occ. eigenvalues -- -9.89244 -9.89233 -9.89222 -9.89151 -9.89082 Alpha occ. eigenvalues -- -9.89060 -9.89011 -9.88946 -9.88923 -9.88748 Alpha occ. eigenvalues -- -9.88707 -9.88609 -9.88458 -9.88143 -6.32966 Alpha occ. eigenvalues -- -6.32281 -5.07593 -4.55400 -4.55246 -4.54979 Alpha occ. eigenvalues -- -4.54718 -4.54627 -4.54212 -3.49631 -3.48995 Alpha occ. eigenvalues -- -3.48721 -0.78771 -0.78333 -0.78288 -0.77724 Alpha occ. eigenvalues -- -0.71700 -0.71346 -0.71223 -0.70951 -0.70841 Alpha occ. eigenvalues -- -0.70700 -0.70424 -0.70132 -0.63730 -0.63559 Alpha occ. eigenvalues -- -0.63301 -0.63173 -0.62993 -0.62748 -0.61509 Alpha occ. eigenvalues -- -0.61338 -0.61071 -0.61006 -0.60829 -0.60500 Alpha occ. eigenvalues -- -0.55740 -0.54600 -0.51793 -0.51495 -0.51386 Alpha occ. eigenvalues -- -0.51149 -0.50939 -0.50679 -0.49505 -0.48699 Alpha occ. eigenvalues -- -0.44291 -0.43722 -0.43307 -0.43228 -0.42805 Alpha occ. eigenvalues -- -0.42355 -0.42054 -0.40704 -0.39590 -0.38629 Alpha occ. eigenvalues -- -0.38373 -0.38150 -0.38116 -0.37880 -0.37779 Alpha occ. eigenvalues -- -0.37485 -0.37177 -0.37029 -0.36993 -0.36670 Alpha occ. eigenvalues -- -0.36524 -0.36366 -0.36311 -0.36155 -0.35834 Alpha occ. eigenvalues -- -0.35701 -0.35623 -0.35476 -0.35294 -0.35237 Alpha occ. eigenvalues -- -0.35097 -0.34973 -0.34736 -0.34688 -0.34488 Alpha occ. eigenvalues -- -0.34453 -0.34193 -0.33682 -0.33080 -0.32471 Alpha occ. eigenvalues -- -0.32059 -0.31822 -0.31800 -0.31363 -0.30447 Alpha occ. eigenvalues -- -0.30218 -0.29702 -0.29555 -0.29409 -0.29330 Alpha occ. eigenvalues -- -0.28952 -0.28909 -0.28489 -0.28148 -0.27244 Alpha occ. eigenvalues -- -0.27172 -0.22689 -0.22166 -0.21288 -0.21164 Alpha occ. eigenvalues -- -0.20975 -0.20669 -0.20608 -0.20208 -0.19161 Alpha occ. eigenvalues -- -0.17500 -0.14606 Alpha virt. eigenvalues -- -0.11155 -0.05009 -0.04213 -0.04173 -0.03435 Alpha virt. eigenvalues -- -0.02882 -0.02741 -0.02344 -0.02156 -0.00716 Alpha virt. eigenvalues -- 0.00506 0.00883 0.01980 0.02251 0.02725 Alpha virt. eigenvalues -- 0.02826 0.03104 0.03576 0.03771 0.04445 Alpha virt. eigenvalues -- 0.04624 0.04744 0.05022 0.05292 0.05580 Alpha virt. eigenvalues -- 0.05729 0.05987 0.06177 0.06434 0.06845 Alpha virt. eigenvalues -- 0.06914 0.07008 0.07271 0.07365 0.07692 Alpha virt. eigenvalues -- 0.07769 0.07975 0.08149 0.08474 0.08530 Alpha virt. eigenvalues -- 0.08627 0.08935 0.09111 0.09185 0.09419 Alpha virt. eigenvalues -- 0.09771 0.09846 0.10141 0.10460 0.10639 Alpha virt. eigenvalues -- 0.10768 0.10785 0.10988 0.11257 0.11662 Alpha virt. eigenvalues -- 0.11674 0.11724 0.11857 0.12001 0.12221 Alpha virt. eigenvalues -- 0.12381 0.12591 0.12717 0.13002 0.13065 Alpha virt. eigenvalues -- 0.13315 0.13603 0.13757 0.13930 0.13996 Alpha virt. eigenvalues -- 0.14123 0.14264 0.14419 0.14619 0.14896 Alpha virt. eigenvalues -- 0.14968 0.15122 0.15521 0.15702 0.16158 Alpha virt. eigenvalues -- 0.16323 0.16663 0.16809 0.16957 0.17328 Alpha virt. eigenvalues -- 0.17503 0.17840 0.17876 0.18084 0.18211 Alpha virt. eigenvalues -- 0.18397 0.18534 0.18925 0.19125 0.19203 Alpha virt. eigenvalues -- 0.19436 0.19591 0.19667 0.19780 0.20203 Alpha virt. eigenvalues -- 0.20323 0.20473 0.20580 0.20773 0.20888 Alpha virt. eigenvalues -- 0.21279 0.21457 0.21648 0.21776 0.21920 Alpha virt. eigenvalues -- 0.22154 0.22258 0.22644 0.22788 0.22962 Alpha virt. eigenvalues -- 0.23121 0.23211 0.23601 0.23781 0.24094 Alpha virt. eigenvalues -- 0.24221 0.24464 0.24721 0.24892 0.24974 Alpha virt. eigenvalues -- 0.25151 0.25430 0.25489 0.25624 0.25945 Alpha virt. eigenvalues -- 0.26072 0.26226 0.26398 0.26752 0.26901 Alpha virt. eigenvalues -- 0.27027 0.27141 0.27315 0.27337 0.27570 Alpha virt. eigenvalues -- 0.27782 0.27894 0.27973 0.28209 0.28322 Alpha virt. eigenvalues -- 0.28420 0.28971 0.29037 0.29110 0.29236 Alpha virt. eigenvalues -- 0.29380 0.29477 0.29580 0.29806 0.29849 Alpha virt. eigenvalues -- 0.30071 0.30172 0.30341 0.30440 0.30512 Alpha virt. eigenvalues -- 0.30719 0.31001 0.31122 0.31293 0.31493 Alpha virt. eigenvalues -- 0.31554 0.31783 0.31935 0.32097 0.32320 Alpha virt. eigenvalues -- 0.32464 0.32666 0.32809 0.32935 0.33198 Alpha virt. eigenvalues -- 0.33226 0.33519 0.33918 0.33985 0.34187 Alpha virt. eigenvalues -- 0.34503 0.34642 0.34813 0.34870 0.35207 Alpha virt. eigenvalues -- 0.35393 0.35582 0.35662 0.35995 0.36144 Alpha virt. eigenvalues -- 0.36329 0.36446 0.36771 0.36949 0.37157 Alpha virt. eigenvalues -- 0.37282 0.37734 0.37941 0.38030 0.38189 Alpha virt. eigenvalues -- 0.38446 0.38614 0.38734 0.38882 0.39028 Alpha virt. eigenvalues -- 0.39259 0.39317 0.39437 0.39736 0.39870 Alpha virt. eigenvalues -- 0.40095 0.40107 0.40348 0.40395 0.40592 Alpha virt. eigenvalues -- 0.40719 0.40990 0.41167 0.41341 0.41451 Alpha virt. eigenvalues -- 0.41615 0.41727 0.41835 0.42039 0.42083 Alpha virt. eigenvalues -- 0.42408 0.42528 0.42656 0.42841 0.42962 Alpha virt. eigenvalues -- 0.43243 0.43401 0.43495 0.43718 0.43986 Alpha virt. eigenvalues -- 0.44175 0.44323 0.44565 0.44612 0.44677 Alpha virt. eigenvalues -- 0.44896 0.45148 0.45314 0.45452 0.45557 Alpha virt. eigenvalues -- 0.45711 0.45799 0.45983 0.46252 0.46492 Alpha virt. eigenvalues -- 0.46582 0.46692 0.46902 0.47059 0.47277 Alpha virt. eigenvalues -- 0.47528 0.47739 0.47824 0.48033 0.48209 Alpha virt. eigenvalues -- 0.48339 0.48478 0.48644 0.48758 0.48839 Alpha virt. eigenvalues -- 0.49169 0.49207 0.49259 0.49577 0.49721 Alpha virt. eigenvalues -- 0.50143 0.50256 0.50450 0.50667 0.50758 Alpha virt. eigenvalues -- 0.50882 0.51082 0.51140 0.51287 0.51466 Alpha virt. eigenvalues -- 0.51551 0.51616 0.51777 0.51902 0.51992 Alpha virt. eigenvalues -- 0.52071 0.52361 0.52519 0.52646 0.52747 Alpha virt. eigenvalues -- 0.52921 0.52970 0.53228 0.53329 0.53377 Alpha virt. eigenvalues -- 0.53441 0.53622 0.53706 0.53970 0.54025 Alpha virt. eigenvalues -- 0.54306 0.54518 0.54730 0.54906 0.54963 Alpha virt. eigenvalues -- 0.55041 0.55162 0.55284 0.55533 0.55808 Alpha virt. eigenvalues -- 0.55876 0.55914 0.55935 0.56150 0.56335 Alpha virt. eigenvalues -- 0.56586 0.56639 0.56861 0.57028 0.57207 Alpha virt. eigenvalues -- 0.57229 0.57289 0.57536 0.57594 0.57638 Alpha virt. eigenvalues -- 0.57963 0.58106 0.58186 0.58463 0.58533 Alpha virt. eigenvalues -- 0.58542 0.58873 0.59019 0.59121 0.59157 Alpha virt. eigenvalues -- 0.59417 0.59531 0.59704 0.60068 0.60099 Alpha virt. eigenvalues -- 0.60180 0.60258 0.60423 0.60526 0.60709 Alpha virt. eigenvalues -- 0.60932 0.61171 0.61472 0.61553 0.61726 Alpha virt. eigenvalues -- 0.61880 0.61913 0.62326 0.62492 0.62580 Alpha virt. eigenvalues -- 0.62708 0.62912 0.63105 0.63346 0.63417 Alpha virt. eigenvalues -- 0.63493 0.63821 0.64002 0.64150 0.64256 Alpha virt. eigenvalues -- 0.64618 0.64661 0.64883 0.64935 0.65089 Alpha virt. eigenvalues -- 0.65200 0.65225 0.65652 0.65909 0.66160 Alpha virt. eigenvalues -- 0.66280 0.66586 0.66689 0.66730 0.66924 Alpha virt. eigenvalues -- 0.66992 0.67402 0.67484 0.67752 0.67937 Alpha virt. eigenvalues -- 0.68027 0.68273 0.68364 0.68586 0.68618 Alpha virt. eigenvalues -- 0.68894 0.68994 0.69171 0.69480 0.69533 Alpha virt. eigenvalues -- 0.69888 0.69929 0.70103 0.70156 0.70300 Alpha virt. eigenvalues -- 0.70467 0.71060 0.71156 0.71349 0.71563 Alpha virt. eigenvalues -- 0.71741 0.72009 0.72045 0.72226 0.72382 Alpha virt. eigenvalues -- 0.72548 0.72713 0.72806 0.72933 0.73144 Alpha virt. eigenvalues -- 0.73436 0.73498 0.73656 0.73939 0.74162 Alpha virt. eigenvalues -- 0.74292 0.74480 0.74782 0.74821 0.74997 Alpha virt. eigenvalues -- 0.75289 0.75445 0.75622 0.75685 0.75913 Alpha virt. eigenvalues -- 0.76217 0.76247 0.76416 0.76448 0.76985 Alpha virt. eigenvalues -- 0.77272 0.77566 0.77626 0.77810 0.77987 Alpha virt. eigenvalues -- 0.78124 0.78327 0.78436 0.78590 0.78993 Alpha virt. eigenvalues -- 0.79055 0.79243 0.79325 0.79551 0.79821 Alpha virt. eigenvalues -- 0.79893 0.80138 0.80480 0.80604 0.80708 Alpha virt. eigenvalues -- 0.80808 0.81212 0.81519 0.81728 0.81952 Alpha virt. eigenvalues -- 0.82043 0.82196 0.82239 0.82397 0.82583 Alpha virt. eigenvalues -- 0.82653 0.83028 0.83202 0.83459 0.83581 Alpha virt. eigenvalues -- 0.83838 0.84157 0.84279 0.84487 0.84745 Alpha virt. eigenvalues -- 0.84990 0.85161 0.85275 0.85461 0.85523 Alpha virt. eigenvalues -- 0.85832 0.85954 0.86104 0.86508 0.86575 Alpha virt. eigenvalues -- 0.86781 0.86973 0.87382 0.87509 0.87777 Alpha virt. eigenvalues -- 0.87961 0.88167 0.88304 0.88676 0.88772 Alpha virt. eigenvalues -- 0.88785 0.89287 0.89473 0.89804 0.89911 Alpha virt. eigenvalues -- 0.89993 0.90221 0.90437 0.90612 0.90803 Alpha virt. eigenvalues -- 0.91179 0.91277 0.91443 0.91519 0.91639 Alpha virt. eigenvalues -- 0.91844 0.92072 0.92315 0.92372 0.92603 Alpha virt. eigenvalues -- 0.92840 0.93138 0.93266 0.93356 0.93449 Alpha virt. eigenvalues -- 0.94000 0.94055 0.94372 0.94494 0.94645 Alpha virt. eigenvalues -- 0.94807 0.94959 0.95396 0.95630 0.95782 Alpha virt. eigenvalues -- 0.96015 0.96118 0.96313 0.96365 0.96598 Alpha virt. eigenvalues -- 0.96659 0.96852 0.97152 0.97428 0.97681 Alpha virt. eigenvalues -- 0.97698 0.97805 0.97969 0.98235 0.98427 Alpha virt. eigenvalues -- 0.98567 0.98842 0.99035 0.99164 0.99640 Alpha virt. eigenvalues -- 0.99765 1.00159 1.00188 1.00368 1.00543 Alpha virt. eigenvalues -- 1.00816 1.00979 1.01100 1.01351 1.01625 Alpha virt. eigenvalues -- 1.01741 1.02097 1.02275 1.02351 1.02570 Alpha virt. eigenvalues -- 1.02922 1.02994 1.03200 1.03366 1.03686 Alpha virt. eigenvalues -- 1.03869 1.03969 1.04139 1.04455 1.04501 Alpha virt. eigenvalues -- 1.04735 1.04920 1.04974 1.05269 1.05668 Alpha virt. eigenvalues -- 1.05770 1.05820 1.06096 1.06283 1.06345 Alpha virt. eigenvalues -- 1.06810 1.07119 1.07165 1.07434 1.07469 Alpha virt. eigenvalues -- 1.07685 1.07956 1.08047 1.08456 1.08754 Alpha virt. eigenvalues -- 1.08805 1.08860 1.09167 1.09301 1.09458 Alpha virt. eigenvalues -- 1.09821 1.10329 1.10468 1.10656 1.10973 Alpha virt. eigenvalues -- 1.11004 1.11216 1.11239 1.11365 1.11585 Alpha virt. eigenvalues -- 1.12018 1.12135 1.12389 1.12729 1.12824 Alpha virt. eigenvalues -- 1.13120 1.13419 1.13690 1.13884 1.14012 Alpha virt. eigenvalues -- 1.14155 1.14410 1.14675 1.14898 1.15034 Alpha virt. eigenvalues -- 1.15202 1.15371 1.15448 1.15648 1.15797 Alpha virt. eigenvalues -- 1.16033 1.16258 1.16649 1.16706 1.16950 Alpha virt. eigenvalues -- 1.17086 1.17200 1.17317 1.17653 1.17744 Alpha virt. eigenvalues -- 1.17861 1.18027 1.18217 1.18377 1.18639 Alpha virt. eigenvalues -- 1.18899 1.19076 1.19244 1.19524 1.19678 Alpha virt. eigenvalues -- 1.19727 1.19931 1.20233 1.20299 1.20622 Alpha virt. eigenvalues -- 1.20890 1.20950 1.21187 1.21494 1.21628 Alpha virt. eigenvalues -- 1.21713 1.21986 1.22077 1.22285 1.22321 Alpha virt. eigenvalues -- 1.22694 1.22900 1.23074 1.23303 1.23507 Alpha virt. eigenvalues -- 1.23548 1.23830 1.23933 1.24149 1.24315 Alpha virt. eigenvalues -- 1.24597 1.24624 1.25157 1.25227 1.25424 Alpha virt. eigenvalues -- 1.25536 1.25675 1.26030 1.26208 1.26307 Alpha virt. eigenvalues -- 1.26496 1.26533 1.27013 1.27077 1.27458 Alpha virt. eigenvalues -- 1.27652 1.27805 1.27841 1.28000 1.28220 Alpha virt. eigenvalues -- 1.28396 1.28591 1.28739 1.29100 1.29192 Alpha virt. eigenvalues -- 1.29364 1.29493 1.29844 1.30030 1.30290 Alpha virt. eigenvalues -- 1.30320 1.30606 1.30714 1.31042 1.31077 Alpha virt. eigenvalues -- 1.31127 1.31574 1.31613 1.31750 1.31932 Alpha virt. eigenvalues -- 1.32121 1.32292 1.32591 1.32793 1.32862 Alpha virt. eigenvalues -- 1.33016 1.33181 1.33305 1.33478 1.33868 Alpha virt. eigenvalues -- 1.33989 1.34144 1.34478 1.34500 1.34635 Alpha virt. eigenvalues -- 1.35070 1.35085 1.35229 1.35415 1.35688 Alpha virt. eigenvalues -- 1.35759 1.35936 1.36160 1.36380 1.36503 Alpha virt. eigenvalues -- 1.36649 1.36912 1.36964 1.37412 1.37594 Alpha virt. eigenvalues -- 1.37640 1.37781 1.38005 1.38162 1.38173 Alpha virt. eigenvalues -- 1.38846 1.38975 1.39066 1.39125 1.39249 Alpha virt. eigenvalues -- 1.39490 1.39765 1.39950 1.40107 1.40261 Alpha virt. eigenvalues -- 1.40434 1.40509 1.40728 1.40819 1.40937 Alpha virt. eigenvalues -- 1.41184 1.41298 1.41498 1.41576 1.41825 Alpha virt. eigenvalues -- 1.42059 1.42284 1.42440 1.42587 1.42666 Alpha virt. eigenvalues -- 1.42891 1.43176 1.43346 1.43448 1.43519 Alpha virt. eigenvalues -- 1.43926 1.44068 1.44260 1.44343 1.44582 Alpha virt. eigenvalues -- 1.44765 1.44947 1.44970 1.45242 1.45514 Alpha virt. eigenvalues -- 1.45708 1.45874 1.45986 1.46243 1.46359 Alpha virt. eigenvalues -- 1.46594 1.46818 1.46880 1.47249 1.47464 Alpha virt. eigenvalues -- 1.47718 1.47790 1.48112 1.48307 1.48479 Alpha virt. eigenvalues -- 1.48650 1.48938 1.49091 1.49292 1.49343 Alpha virt. eigenvalues -- 1.49730 1.49855 1.50265 1.50532 1.50745 Alpha virt. eigenvalues -- 1.50861 1.50985 1.51268 1.51306 1.51620 Alpha virt. eigenvalues -- 1.51752 1.51924 1.52026 1.52379 1.52768 Alpha virt. eigenvalues -- 1.52938 1.53229 1.53392 1.53512 1.53630 Alpha virt. eigenvalues -- 1.54099 1.54224 1.54274 1.54488 1.54697 Alpha virt. eigenvalues -- 1.54979 1.55081 1.55318 1.55697 1.55837 Alpha virt. eigenvalues -- 1.56180 1.56238 1.56571 1.56692 1.57024 Alpha virt. eigenvalues -- 1.57071 1.57447 1.57522 1.57624 1.57950 Alpha virt. eigenvalues -- 1.58295 1.58476 1.58696 1.58987 1.59044 Alpha virt. eigenvalues -- 1.59432 1.59536 1.59770 1.59883 1.60184 Alpha virt. eigenvalues -- 1.60353 1.60408 1.60735 1.60788 1.61150 Alpha virt. eigenvalues -- 1.61353 1.61420 1.61615 1.61837 1.62393 Alpha virt. eigenvalues -- 1.62482 1.62642 1.62843 1.63026 1.63368 Alpha virt. eigenvalues -- 1.63689 1.63914 1.64145 1.64360 1.64578 Alpha virt. eigenvalues -- 1.64671 1.64906 1.65034 1.65358 1.65439 Alpha virt. eigenvalues -- 1.65983 1.66042 1.66148 1.66580 1.66587 Alpha virt. eigenvalues -- 1.66728 1.67046 1.67462 1.67663 1.67814 Alpha virt. eigenvalues -- 1.67960 1.68262 1.68450 1.68730 1.68900 Alpha virt. eigenvalues -- 1.69129 1.69266 1.69656 1.69919 1.70278 Alpha virt. eigenvalues -- 1.70470 1.70540 1.70799 1.70929 1.71275 Alpha virt. eigenvalues -- 1.71330 1.71643 1.71704 1.71877 1.71956 Alpha virt. eigenvalues -- 1.72248 1.72567 1.72823 1.72961 1.73182 Alpha virt. eigenvalues -- 1.73453 1.73535 1.73653 1.74001 1.74260 Alpha virt. eigenvalues -- 1.74323 1.74725 1.75033 1.75085 1.75305 Alpha virt. eigenvalues -- 1.75575 1.75842 1.75875 1.76151 1.76342 Alpha virt. eigenvalues -- 1.76430 1.76773 1.76962 1.77112 1.77361 Alpha virt. eigenvalues -- 1.77663 1.77986 1.78024 1.78276 1.78574 Alpha virt. eigenvalues -- 1.78659 1.78834 1.78936 1.79128 1.79337 Alpha virt. eigenvalues -- 1.79527 1.79856 1.80026 1.80184 1.80404 Alpha virt. eigenvalues -- 1.80681 1.80812 1.81132 1.81327 1.81658 Alpha virt. eigenvalues -- 1.81882 1.82003 1.82068 1.82263 1.82631 Alpha virt. eigenvalues -- 1.82746 1.83034 1.83264 1.83439 1.83504 Alpha virt. eigenvalues -- 1.83853 1.83994 1.84022 1.84351 1.84894 Alpha virt. eigenvalues -- 1.85009 1.85195 1.85405 1.85635 1.85846 Alpha virt. eigenvalues -- 1.86072 1.86397 1.86495 1.86505 1.86717 Alpha virt. eigenvalues -- 1.87168 1.87299 1.87324 1.87573 1.87728 Alpha virt. eigenvalues -- 1.87876 1.88062 1.88380 1.88491 1.88727 Alpha virt. eigenvalues -- 1.88827 1.89255 1.89563 1.89803 1.89909 Alpha virt. eigenvalues -- 1.90041 1.90073 1.90277 1.90432 1.90772 Alpha virt. eigenvalues -- 1.90988 1.91426 1.91491 1.91735 1.91977 Alpha virt. eigenvalues -- 1.92070 1.92216 1.92606 1.92803 1.93035 Alpha virt. eigenvalues -- 1.93369 1.93711 1.94004 1.94162 1.94321 Alpha virt. eigenvalues -- 1.94587 1.94691 1.94980 1.95177 1.95444 Alpha virt. eigenvalues -- 1.95745 1.95973 1.96137 1.96588 1.96634 Alpha virt. eigenvalues -- 1.96729 1.96869 1.97399 1.97686 1.97749 Alpha virt. eigenvalues -- 1.97855 1.98586 1.98957 1.99163 1.99531 Alpha virt. eigenvalues -- 1.99813 1.99952 2.00166 2.00539 2.00900 Alpha virt. eigenvalues -- 2.01091 2.01316 2.01503 2.01895 2.02288 Alpha virt. eigenvalues -- 2.02699 2.03065 2.03331 2.03691 2.04145 Alpha virt. eigenvalues -- 2.04384 2.04769 2.05122 2.05618 2.05816 Alpha virt. eigenvalues -- 2.06400 2.06848 2.07184 2.07624 2.07990 Alpha virt. eigenvalues -- 2.08274 2.08457 2.08716 2.09038 2.09372 Alpha virt. eigenvalues -- 2.09837 2.09948 2.10164 2.10331 2.10562 Alpha virt. eigenvalues -- 2.10796 2.10923 2.11043 2.11304 2.11489 Alpha virt. eigenvalues -- 2.11822 2.12049 2.12153 2.12509 2.12758 Alpha virt. eigenvalues -- 2.12951 2.13206 2.13574 2.13784 2.13989 Alpha virt. eigenvalues -- 2.14175 2.14217 2.14506 2.14691 2.14881 Alpha virt. eigenvalues -- 2.15091 2.15231 2.15421 2.15518 2.16008 Alpha virt. eigenvalues -- 2.16075 2.16396 2.16475 2.16722 2.16882 Alpha virt. eigenvalues -- 2.17072 2.17321 2.17609 2.18133 2.18361 Alpha virt. eigenvalues -- 2.18843 2.19075 2.19213 2.19410 2.19428 Alpha virt. eigenvalues -- 2.19644 2.19769 2.20138 2.20583 2.21020 Alpha virt. eigenvalues -- 2.21316 2.21506 2.21772 2.21984 2.22273 Alpha virt. eigenvalues -- 2.22595 2.22869 2.22955 2.23473 2.23783 Alpha virt. eigenvalues -- 2.23962 2.24309 2.24537 2.24774 2.24856 Alpha virt. eigenvalues -- 2.25386 2.25688 2.25904 2.26258 2.26482 Alpha virt. eigenvalues -- 2.26695 2.26734 2.26882 2.27151 2.27433 Alpha virt. eigenvalues -- 2.27570 2.27727 2.27998 2.28206 2.28302 Alpha virt. eigenvalues -- 2.28602 2.29038 2.29294 2.29605 2.29907 Alpha virt. eigenvalues -- 2.29986 2.30085 2.30439 2.30645 2.30863 Alpha virt. eigenvalues -- 2.31489 2.31864 2.32124 2.32482 2.32715 Alpha virt. eigenvalues -- 2.33034 2.33292 2.33457 2.34285 2.34552 Alpha virt. eigenvalues -- 2.35051 2.35666 2.35972 2.36262 2.36405 Alpha virt. eigenvalues -- 2.36684 2.36886 2.37221 2.37576 2.37757 Alpha virt. eigenvalues -- 2.37995 2.38129 2.38490 2.38656 2.38730 Alpha virt. eigenvalues -- 2.38829 2.39304 2.39703 2.40066 2.40484 Alpha virt. eigenvalues -- 2.40907 2.41319 2.41514 2.41644 2.41932 Alpha virt. eigenvalues -- 2.42233 2.42516 2.42998 2.43087 2.43383 Alpha virt. eigenvalues -- 2.43549 2.44131 2.44536 2.44740 2.45093 Alpha virt. eigenvalues -- 2.45157 2.45462 2.45753 2.45988 2.46366 Alpha virt. eigenvalues -- 2.46678 2.47231 2.47288 2.47667 2.47745 Alpha virt. eigenvalues -- 2.47916 2.48241 2.48564 2.48669 2.48963 Alpha virt. eigenvalues -- 2.49263 2.49492 2.49597 2.49848 2.50356 Alpha virt. eigenvalues -- 2.50638 2.51058 2.51269 2.51429 2.51772 Alpha virt. eigenvalues -- 2.52018 2.52603 2.53000 2.53216 2.53392 Alpha virt. eigenvalues -- 2.53668 2.54026 2.54269 2.54590 2.54768 Alpha virt. eigenvalues -- 2.54903 2.55166 2.55361 2.55973 2.56115 Alpha virt. eigenvalues -- 2.56400 2.56558 2.56846 2.57078 2.57489 Alpha virt. eigenvalues -- 2.57741 2.57820 2.58286 2.58461 2.58640 Alpha virt. eigenvalues -- 2.58926 2.59136 2.59508 2.59659 2.60561 Alpha virt. eigenvalues -- 2.60580 2.60857 2.61231 2.61274 2.61989 Alpha virt. eigenvalues -- 2.62156 2.62368 2.62633 2.62824 2.63396 Alpha virt. eigenvalues -- 2.63979 2.64154 2.64707 2.64891 2.65139 Alpha virt. eigenvalues -- 2.65381 2.65693 2.66274 2.66399 2.66539 Alpha virt. eigenvalues -- 2.66940 2.67286 2.68263 2.68361 2.68610 Alpha virt. eigenvalues -- 2.68987 2.69581 2.69998 2.70239 2.70288 Alpha virt. eigenvalues -- 2.70591 2.70806 2.71494 2.71748 2.72133 Alpha virt. eigenvalues -- 2.72231 2.72718 2.73163 2.73621 2.73727 Alpha virt. eigenvalues -- 2.74600 2.75286 2.75496 2.75824 2.76603 Alpha virt. eigenvalues -- 2.76981 2.77092 2.78084 2.79021 2.79419 Alpha virt. eigenvalues -- 2.79927 2.80130 2.80716 2.81015 2.81723 Alpha virt. eigenvalues -- 2.81899 2.82227 2.82746 2.83327 2.83666 Alpha virt. eigenvalues -- 2.83808 2.83953 2.84190 2.84879 2.85165 Alpha virt. eigenvalues -- 2.85312 2.85461 2.85903 2.86294 2.86574 Alpha virt. eigenvalues -- 2.86909 2.87254 2.87561 2.87975 2.88668 Alpha virt. eigenvalues -- 2.89052 2.89246 2.89561 2.90809 2.91146 Alpha virt. eigenvalues -- 2.91559 2.91817 2.92030 2.92801 2.92936 Alpha virt. eigenvalues -- 2.93333 2.94176 2.94329 2.95024 2.95245 Alpha virt. eigenvalues -- 2.95412 2.95847 2.96028 2.96523 2.96676 Alpha virt. eigenvalues -- 2.97488 2.97672 2.97828 2.98294 2.98769 Alpha virt. eigenvalues -- 2.99055 2.99093 2.99446 2.99741 3.00178 Alpha virt. eigenvalues -- 3.00241 3.00387 3.00692 3.00947 3.01695 Alpha virt. eigenvalues -- 3.01902 3.02297 3.02966 3.03245 3.03519 Alpha virt. eigenvalues -- 3.04040 3.04292 3.04481 3.04665 3.04891 Alpha virt. eigenvalues -- 3.05173 3.05504 3.05881 3.06061 3.06366 Alpha virt. eigenvalues -- 3.06626 3.06932 3.07037 3.07345 3.07673 Alpha virt. eigenvalues -- 3.07822 3.07928 3.08202 3.08599 3.08823 Alpha virt. eigenvalues -- 3.09200 3.09326 3.09397 3.09687 3.10093 Alpha virt. eigenvalues -- 3.10283 3.10545 3.10603 3.11219 3.11405 Alpha virt. eigenvalues -- 3.11607 3.12020 3.12524 3.12826 3.13154 Alpha virt. eigenvalues -- 3.13353 3.13633 3.13976 3.14249 3.14942 Alpha virt. eigenvalues -- 3.15374 3.15981 3.16111 3.16544 3.16910 Alpha virt. eigenvalues -- 3.17568 3.17783 3.18290 3.18734 3.18868 Alpha virt. eigenvalues -- 3.19244 3.19441 3.19666 3.20392 3.20783 Alpha virt. eigenvalues -- 3.21424 3.21646 3.21800 3.22092 3.22436 Alpha virt. eigenvalues -- 3.22740 3.22962 3.23224 3.23558 3.24136 Alpha virt. eigenvalues -- 3.24218 3.24577 3.24922 3.25207 3.25296 Alpha virt. eigenvalues -- 3.25578 3.25931 3.26000 3.26237 3.26632 Alpha virt. eigenvalues -- 3.26705 3.26863 3.27384 3.27676 3.27973 Alpha virt. eigenvalues -- 3.28315 3.28844 3.29437 3.29486 3.29853 Alpha virt. eigenvalues -- 3.29970 3.30408 3.31012 3.31223 3.31653 Alpha virt. eigenvalues -- 3.31842 3.32391 3.32939 3.33339 3.33363 Alpha virt. eigenvalues -- 3.33455 3.33906 3.34713 3.34925 3.35352 Alpha virt. eigenvalues -- 3.35670 3.36021 3.36086 3.36397 3.36615 Alpha virt. eigenvalues -- 3.36986 3.37051 3.37252 3.37619 3.37751 Alpha virt. eigenvalues -- 3.37926 3.38046 3.38303 3.38440 3.38721 Alpha virt. eigenvalues -- 3.38995 3.39435 3.39543 3.39838 3.40116 Alpha virt. eigenvalues -- 3.40158 3.40475 3.40640 3.40778 3.40902 Alpha virt. eigenvalues -- 3.41190 3.41525 3.41638 3.41820 3.42004 Alpha virt. eigenvalues -- 3.42065 3.42185 3.42520 3.42569 3.42927 Alpha virt. eigenvalues -- 3.43077 3.43222 3.43744 3.43814 3.44160 Alpha virt. eigenvalues -- 3.44398 3.44572 3.44630 3.45142 3.45579 Alpha virt. eigenvalues -- 3.45681 3.45923 3.46156 3.46365 3.46575 Alpha virt. eigenvalues -- 3.46690 3.47127 3.47335 3.47575 3.47804 Alpha virt. eigenvalues -- 3.47842 3.48075 3.48529 3.48655 3.49062 Alpha virt. eigenvalues -- 3.49198 3.49433 3.49552 3.49737 3.49953 Alpha virt. eigenvalues -- 3.50227 3.50549 3.50768 3.51217 3.51462 Alpha virt. eigenvalues -- 3.51614 3.52066 3.52235 3.52509 3.52680 Alpha virt. eigenvalues -- 3.53045 3.53161 3.53740 3.53869 3.54002 Alpha virt. eigenvalues -- 3.54636 3.54847 3.55221 3.55600 3.55994 Alpha virt. eigenvalues -- 3.56091 3.56178 3.56694 3.56950 3.57189 Alpha virt. eigenvalues -- 3.57457 3.57560 3.57814 3.58392 3.58742 Alpha virt. eigenvalues -- 3.58813 3.59231 3.59678 3.59806 3.60630 Alpha virt. eigenvalues -- 3.60967 3.61123 3.61476 3.61659 3.62138 Alpha virt. eigenvalues -- 3.62275 3.62717 3.63002 3.63391 3.63725 Alpha virt. eigenvalues -- 3.63891 3.64020 3.64195 3.64755 3.64942 Alpha virt. eigenvalues -- 3.65382 3.65510 3.65818 3.66266 3.66462 Alpha virt. eigenvalues -- 3.66775 3.67192 3.67884 3.68431 3.68781 Alpha virt. eigenvalues -- 3.68866 3.69693 3.70245 3.70946 3.71201 Alpha virt. eigenvalues -- 3.71436 3.72388 3.72531 3.72937 3.73394 Alpha virt. eigenvalues -- 3.73794 3.74184 3.74510 3.74708 3.75098 Alpha virt. eigenvalues -- 3.75327 3.75848 3.76378 3.76667 3.77047 Alpha virt. eigenvalues -- 3.77487 3.78144 3.78353 3.79027 3.79305 Alpha virt. eigenvalues -- 3.79881 3.80391 3.81185 3.81850 3.82274 Alpha virt. eigenvalues -- 3.83644 3.83912 3.84577 3.85554 3.86201 Alpha virt. eigenvalues -- 3.86715 3.87295 3.87377 3.87486 3.88362 Alpha virt. eigenvalues -- 3.88502 3.89651 3.90379 3.90520 3.91163 Alpha virt. eigenvalues -- 3.92032 3.92655 3.93753 3.96240 3.96802 Alpha virt. eigenvalues -- 3.97582 3.98865 4.01192 4.01516 4.02285 Alpha virt. eigenvalues -- 4.02359 4.02676 4.03488 4.03732 4.04830 Alpha virt. eigenvalues -- 4.06403 4.06795 4.07237 4.08095 4.09790 Alpha virt. eigenvalues -- 4.10349 4.10488 4.11258 4.11328 4.11715 Alpha virt. eigenvalues -- 4.11786 4.12156 4.12497 4.13171 4.13377 Alpha virt. eigenvalues -- 4.13645 4.13902 4.14697 4.15485 4.16742 Alpha virt. eigenvalues -- 4.16947 4.17910 4.18223 4.18461 4.18572 Alpha virt. eigenvalues -- 4.18911 4.19167 4.20448 4.20642 4.21235 Alpha virt. eigenvalues -- 4.21448 4.21813 4.22282 4.22690 4.22918 Alpha virt. eigenvalues -- 4.23299 4.24277 4.24584 4.26288 4.26452 Alpha virt. eigenvalues -- 4.26799 4.28053 4.28954 4.29338 4.29350 Alpha virt. eigenvalues -- 4.30457 4.30760 4.31050 4.31366 4.31553 Alpha virt. eigenvalues -- 4.32121 4.32956 4.33021 4.33291 4.34933 Alpha virt. eigenvalues -- 4.35120 4.35767 4.36863 4.38011 4.38910 Alpha virt. eigenvalues -- 4.40344 4.40953 4.41707 4.42467 4.42857 Alpha virt. eigenvalues -- 4.43614 4.44268 4.44826 4.45172 4.45547 Alpha virt. eigenvalues -- 4.46561 4.47047 4.50026 4.51668 4.51827 Alpha virt. eigenvalues -- 4.52095 4.52309 4.52646 4.53138 4.54794 Alpha virt. eigenvalues -- 4.56775 4.57528 4.59924 4.61084 4.61682 Alpha virt. eigenvalues -- 4.61769 4.62133 4.63239 4.63373 4.63951 Alpha virt. eigenvalues -- 4.64446 4.66304 4.67219 4.68038 4.70294 Alpha virt. eigenvalues -- 4.70809 4.71592 4.73096 4.74105 4.75065 Alpha virt. eigenvalues -- 4.76749 4.76932 4.77406 4.77591 4.77852 Alpha virt. eigenvalues -- 4.78231 4.78422 4.78705 4.79151 4.79321 Alpha virt. eigenvalues -- 4.80323 4.80904 4.81784 4.82404 4.83527 Alpha virt. eigenvalues -- 4.84131 4.84775 4.85860 4.86215 4.87405 Alpha virt. eigenvalues -- 4.87857 4.89172 4.89582 4.90433 4.90655 Alpha virt. eigenvalues -- 4.91507 4.92151 4.92685 4.94171 4.95139 Alpha virt. eigenvalues -- 4.95641 4.96442 4.97064 4.97517 4.98976 Alpha virt. eigenvalues -- 5.00567 5.01003 5.01392 5.01620 5.02149 Alpha virt. eigenvalues -- 5.02654 5.03130 5.03646 5.03712 5.04424 Alpha virt. eigenvalues -- 5.05174 5.05414 5.06826 5.07464 5.07529 Alpha virt. eigenvalues -- 5.07727 5.08634 5.09366 5.09528 5.09714 Alpha virt. eigenvalues -- 5.10951 5.11350 5.11887 5.12026 5.12996 Alpha virt. eigenvalues -- 5.13812 5.14136 5.14625 5.15365 5.16151 Alpha virt. eigenvalues -- 5.16923 5.17212 5.17369 5.17488 5.17894 Alpha virt. eigenvalues -- 5.18289 5.18621 5.18900 5.19553 5.20122 Alpha virt. eigenvalues -- 5.20773 5.21534 5.21700 5.22334 5.22539 Alpha virt. eigenvalues -- 5.23904 5.24147 5.26227 5.26324 5.27025 Alpha virt. eigenvalues -- 5.27590 5.28577 5.29230 5.32151 5.32349 Alpha virt. eigenvalues -- 5.32805 5.34022 5.34687 5.35695 5.35954 Alpha virt. eigenvalues -- 5.36362 5.37021 5.37340 5.37479 5.38437 Alpha virt. eigenvalues -- 5.38905 5.39044 5.39415 5.39727 5.39933 Alpha virt. eigenvalues -- 5.40884 5.41447 5.41521 5.41919 5.41938 Alpha virt. eigenvalues -- 5.42246 5.42576 5.42838 5.43206 5.43743 Alpha virt. eigenvalues -- 5.44390 5.44779 5.45156 5.46342 5.47488 Alpha virt. eigenvalues -- 5.48675 5.49104 5.51992 5.52509 5.52619 Alpha virt. eigenvalues -- 5.53380 5.53954 5.55533 5.60121 5.60439 Alpha virt. eigenvalues -- 5.61208 5.61426 5.62843 5.63169 5.63641 Alpha virt. eigenvalues -- 5.64263 5.69975 5.70991 5.71301 5.71343 Alpha virt. eigenvalues -- 5.71806 5.72216 5.72412 5.72744 5.72988 Alpha virt. eigenvalues -- 5.73129 5.73330 5.73582 5.73819 5.74041 Alpha virt. eigenvalues -- 5.74217 5.74430 5.74646 5.74795 5.75214 Alpha virt. eigenvalues -- 5.75575 5.75837 5.76099 5.76594 5.77006 Alpha virt. eigenvalues -- 5.77568 5.77988 5.78360 5.78844 5.80872 Alpha virt. eigenvalues -- 5.81175 5.81433 5.81903 5.83167 5.85615 Alpha virt. eigenvalues -- 5.86824 5.87500 5.88303 5.88675 5.88870 Alpha virt. eigenvalues -- 5.89744 5.90009 6.09141 6.10285 6.10527 Alpha virt. eigenvalues -- 6.11478 6.11973 6.13141 6.14385 6.15554 Alpha virt. eigenvalues -- 6.16302 6.16683 6.18456 6.19075 6.19626 Alpha virt. eigenvalues -- 6.20251 6.21816 6.22651 6.25976 6.27278 Alpha virt. eigenvalues -- 6.29179 6.29835 6.38532 6.38991 6.41148 Alpha virt. eigenvalues -- 6.41947 7.02387 7.06284 7.09892 7.13216 Alpha virt. eigenvalues -- 7.18580 7.20083 7.21212 7.21322 7.23257 Alpha virt. eigenvalues -- 7.24806 7.26031 7.26131 7.27675 7.28354 Alpha virt. eigenvalues -- 7.31451 7.31560 7.34274 7.35257 7.36342 Alpha virt. eigenvalues -- 7.38555 7.41692 7.42139 7.49813 7.50530 Alpha virt. eigenvalues -- 7.51533 7.53965 7.66691 7.67427 7.69443 Alpha virt. eigenvalues -- 7.70837 7.71493 7.72117 7.72971 7.74836 Alpha virt. eigenvalues -- 7.75958 7.77232 7.77499 7.77916 7.78254 Alpha virt. eigenvalues -- 7.79168 7.80089 7.80559 7.80902 7.81194 Alpha virt. eigenvalues -- 7.81294 7.81576 7.82719 7.82765 7.83611 Alpha virt. eigenvalues -- 7.83994 7.84357 7.84587 7.85019 7.85499 Alpha virt. eigenvalues -- 7.87039 7.88302 7.88853 7.89617 7.90080 Alpha virt. eigenvalues -- 7.92045 7.92329 7.94884 7.95267 7.96366 Alpha virt. eigenvalues -- 7.99152 8.00867 8.05901 8.07101 8.07664 Alpha virt. eigenvalues -- 8.09253 8.10839 8.11336 8.12530 8.13292 Alpha virt. eigenvalues -- 8.14547 8.15069 8.16492 8.18009 8.20105 Alpha virt. eigenvalues -- 8.20485 8.20828 8.21980 8.22161 8.24481 Alpha virt. eigenvalues -- 8.24646 8.25451 8.26003 8.27252 8.28123 Alpha virt. eigenvalues -- 8.31243 8.32080 8.33718 8.34771 8.38047 Alpha virt. eigenvalues -- 8.40570 8.43083 8.44586 8.64240 8.64505 Alpha virt. eigenvalues -- 8.66884 8.67333 8.73237 8.74627 8.76083 Alpha virt. eigenvalues -- 8.76637 8.78141 8.80104 8.82494 8.84533 Alpha virt. eigenvalues -- 9.52056 9.52874 9.56725 9.56832 9.64488 Alpha virt. eigenvalues -- 9.66083 9.67045 9.69432 9.99431 9.99803 Alpha virt. eigenvalues -- 10.00268 10.00865 10.01075 10.01538 10.02214 Alpha virt. eigenvalues -- 10.02323 10.05476 10.05827 10.07216 10.07849 Alpha virt. eigenvalues -- 10.31473 10.31741 10.31990 10.32175 10.32478 Alpha virt. eigenvalues -- 10.33894 10.34437 10.34718 10.35749 10.36457 Alpha virt. eigenvalues -- 10.37797 10.39663 10.44474 10.44823 10.46256 Alpha virt. eigenvalues -- 10.47366 10.48896 10.49991 10.51522 10.51875 Alpha virt. eigenvalues -- 10.60132 10.63487 10.77560 10.78730 10.90265 Alpha virt. eigenvalues -- 10.90777 11.36772 11.42418 11.51395 11.52483 Alpha virt. eigenvalues -- 13.97128 14.02120 14.15041 14.16516 14.29123 Alpha virt. eigenvalues -- 14.30149 14.32166 14.36431 23.42853 23.44204 Alpha virt. eigenvalues -- 23.44755 23.47097 23.75817 23.77015 23.77114 Alpha virt. eigenvalues -- 23.77507 23.77897 23.78112 23.78575 23.79021 Alpha virt. eigenvalues -- 23.84613 23.84725 23.85286 23.85900 23.93727 Alpha virt. eigenvalues -- 23.94343 23.95304 23.95800 23.98363 23.98978 Alpha virt. eigenvalues -- 24.00657 24.01437 24.01809 24.01863 24.02447 Alpha virt. eigenvalues -- 24.03016 24.03666 24.03909 24.04168 24.04799 Alpha virt. eigenvalues -- 24.12270 24.13004 24.13461 24.14004 44.25063 Alpha virt. eigenvalues -- 44.39409 44.40806 53.49372 53.53748 53.68381 Alpha virt. eigenvalues -- 53.69714 53.83761 53.84714 60.41822 69.70983 Alpha virt. eigenvalues -- 69.71652 69.72873 69.73869 69.88203 69.88298 Alpha virt. eigenvalues -- 69.88615 69.88756 69.89889 69.90185 69.90592 Alpha virt. eigenvalues -- 69.90944 69.92349 69.92740 69.94172 69.94678 Alpha virt. eigenvalues -- 70.04449 70.04609 70.06706 70.06967 70.07102 Alpha virt. eigenvalues -- 70.07585 70.08560 70.09199 70.10246 70.10644 Alpha virt. eigenvalues -- 70.11130 70.11463 70.11498 70.12552 70.13498 Alpha virt. eigenvalues -- 70.13770 70.15703 70.16678 70.17643 70.18137 Alpha virt. eigenvalues -- 71.42292 71.46536 140.96367 163.25980 163.33421 Alpha virt. eigenvalues -- 420.85524 485.19145 485.27407 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.026802 2 P 0.027893 3 Si 0.051760 4 C -0.246932 5 C 0.122771 6 C -0.193007 7 H 0.025297 8 C 0.150921 9 C -0.174173 10 H 0.024491 11 C 0.155792 12 C -0.281086 13 H 0.115013 14 H 0.070208 15 H 0.111075 16 C -0.261472 17 H 0.085200 18 H 0.100121 19 H 0.098872 20 C -0.294851 21 H 0.094332 22 H 0.112070 23 H 0.109285 24 C -0.166263 25 C 0.106128 26 C -0.191333 27 H 0.025184 28 C 0.148191 29 C -0.185074 30 H 0.031501 31 C 0.098655 32 C -0.277397 33 H 0.138626 34 H 0.072788 35 H 0.110986 36 C -0.255399 37 H 0.095304 38 H 0.089253 39 H 0.098034 40 C -0.294154 41 H 0.114869 42 H 0.084320 43 H 0.121506 44 C 0.000844 45 C 0.000045 46 C -0.000084 47 H -0.000159 48 C -0.000898 49 C -0.000203 50 H -0.000237 51 C -0.002806 52 C -0.001588 53 H -0.002972 54 H -0.000475 55 H 0.000522 56 C -0.000002 57 H -0.000111 58 H 0.000002 59 H 0.000005 60 C -0.001799 61 H 0.000001 62 H -0.002132 63 H 0.006226 64 C -0.000133 65 C -0.001288 66 C -0.000243 67 H -0.000004 68 C 0.000036 69 C -0.000052 70 H -0.000000 71 C 0.000107 72 C 0.001553 73 H -0.002840 74 H -0.000313 75 H -0.007573 76 C -0.000001 77 H -0.000000 78 H -0.000000 79 H -0.000000 80 C -0.000086 81 H -0.000025 82 H -0.000006 83 H -0.000390 84 P -0.004445 85 P -0.074578 86 Si 0.175912 87 C 0.000151 88 C 0.000072 89 C -0.000017 90 H -0.000000 91 C 0.000038 92 C -0.000139 93 H -0.000003 94 C -0.000420 95 C -0.000075 96 H -0.000043 97 H -0.000004 98 H -0.000006 99 C 0.000001 100 H 0.000000 101 H -0.000000 102 H -0.000000 103 C 0.000548 104 H -0.006513 105 H -0.000133 106 H -0.001984 107 C 0.003438 108 C 0.006559 109 H -0.000888 110 C -0.002223 111 C 0.001872 112 H -0.004852 113 C -0.005160 114 C -0.001413 115 H -0.002363 116 H -0.001913 117 H -0.000025 118 C 0.004318 119 H 0.000098 120 H -0.001848 121 H -0.002779 122 C -0.246738 123 C 0.163375 124 C -0.186546 125 H 0.025470 126 C 0.159599 127 C -0.187057 128 H 0.026344 129 C 0.126600 130 C -0.324600 131 H 0.149100 132 H 0.076699 133 H 0.122576 134 C -0.252253 135 H 0.099260 136 H 0.091785 137 H 0.088293 138 C -0.275770 139 H 0.119373 140 H 0.072686 141 H 0.131551 142 C -0.181544 143 C 0.082580 144 C -0.184041 145 H 0.020583 146 C 0.155835 147 C -0.160802 148 H 0.021052 149 C 0.110067 150 C -0.258283 151 H 0.113915 152 H 0.071849 153 H 0.116936 154 C -0.267020 155 H 0.085803 156 H 0.114913 157 H 0.084609 158 C -0.255634 159 H 0.112251 160 H 0.072047 161 H 0.108266 162 C 0.000605 163 H -0.000107 164 H -0.003060 165 H -0.000333 166 C -0.000446 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.026802 2 P 0.027893 3 Si 0.051760 4 C -0.246932 5 C 0.122771 6 C -0.167710 8 C 0.150921 9 C -0.149682 11 C 0.155792 12 C 0.015210 16 C 0.022720 20 C 0.020836 24 C -0.166263 25 C 0.106128 26 C -0.166149 28 C 0.148191 29 C -0.153574 31 C 0.098655 32 C 0.045004 36 C 0.027192 40 C 0.026541 44 C 0.000844 45 C 0.000045 46 C -0.000243 48 C -0.000898 49 C -0.000440 51 C -0.002806 52 C -0.004513 56 C -0.000105 60 C 0.002296 64 C -0.000133 65 C -0.001288 66 C -0.000247 68 C 0.000036 69 C -0.000052 71 C 0.000107 72 C -0.009173 76 C -0.000001 80 C -0.000507 84 P -0.004445 85 P -0.074578 86 Si 0.175912 87 C 0.000151 88 C 0.000072 89 C -0.000018 91 C 0.000038 92 C -0.000143 94 C -0.000420 95 C -0.000127 99 C 0.000001 103 C -0.008083 107 C 0.003438 108 C 0.005671 110 C -0.002223 111 C -0.002980 113 C -0.005160 114 C -0.005715 118 C -0.000210 122 C -0.246738 123 C 0.163375 124 C -0.161076 126 C 0.159599 127 C -0.160713 129 C 0.126600 130 C 0.023775 134 C 0.027085 138 C 0.047840 142 C -0.181544 143 C 0.082580 144 C -0.163458 146 C 0.155835 147 C -0.139750 149 C 0.110067 150 C 0.044418 154 C 0.018304 158 C 0.036930 162 C -0.002894 166 C -0.000446 Mulliken charges condensed to fragments: 1 0.039084 2 -0.039084 Electronic spatial extent (au): = 31975.5928 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4397 Y= -1.6798 Z= -0.8551 Tot= 3.0830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -242.0658 YY= -242.2036 ZZ= -241.7815 XY= -3.5478 XZ= 5.1234 YZ= -3.4428 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0489 YY= -0.1867 ZZ= 0.2355 XY= -3.5478 XZ= 5.1234 YZ= -3.4428 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2070.5141 YYY= 269.3497 ZZZ= 635.1941 XYY= -701.1334 XXY= 21.2883 XXZ= 238.9172 XZZ= -709.5377 YZZ= 85.6175 YYZ= 180.7590 XYZ= -17.2196 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20034.5007 YYYY= -16268.4469 ZZZZ= -6753.5490 XXXY= -542.6916 XXXZ= 76.0231 YYYX= 269.8683 YYYZ= -134.8204 ZZZX= 105.5271 ZZZY= -31.7437 XXYY= -6062.8230 XXZZ= -4507.5788 YYZZ= -3800.9766 XXYZ= 12.6324 YYXZ= -6.8468 ZZXY= 11.3659 N-N= 5.227678561863D+03 E-N=-1.601460149963D+04 KE= 2.362508577873D+03 CPIOFr: IOpCl= 0 IRwI=-1 IRwCP= 731 ICalc= 2 LCPTot= 8575252 Len1MO= 22515276 IndFrg= 76121080 Counterpoise: doing MCBS calculation for fragment 1 Basis read from rwf: (5D, 7F) 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 152 alpha electrons 152 beta electrons nuclear repulsion energy 5227.6040850373 Hartrees. 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. Nuclear repulsion after empirical dispersion term = 5227.4115099181 Hartrees. Density basis read from rwf: (5D, 7F) 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.51D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.82D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0589194450 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. 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB97D) = -2369.89707366 A.U. after 20 cycles NFock= 20 Conv=0.39D-08 -V/T= 2.0031 Hyperfine terms turned off by default for NAtoms > 100. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.25457 -76.24771 -65.36789 -9.91544 -9.91386 Alpha occ. eigenvalues -- -9.91205 -9.91171 -9.91150 -9.90969 -9.90962 Alpha occ. eigenvalues -- -9.90907 -9.90862 -9.90798 -9.90653 -9.90345 Alpha occ. eigenvalues -- -9.90334 -9.90294 -9.90080 -9.89992 -9.89958 Alpha occ. eigenvalues -- -9.89667 -9.89556 -9.89535 -9.89381 -9.89238 Alpha occ. eigenvalues -- -9.89192 -9.89190 -9.89182 -9.88985 -9.88963 Alpha occ. eigenvalues -- -9.88934 -9.88880 -9.88871 -9.88697 -9.88662 Alpha occ. eigenvalues -- -9.88561 -9.88419 -9.88408 -9.88091 -6.32891 Alpha occ. eigenvalues -- -6.32211 -5.07471 -4.55327 -4.55172 -4.54905 Alpha occ. eigenvalues -- -4.54650 -4.54560 -4.54145 -3.49513 -3.48878 Alpha occ. eigenvalues -- -3.48599 -0.78716 -0.78259 -0.78196 -0.77673 Alpha occ. eigenvalues -- -0.71652 -0.71296 -0.71170 -0.70829 -0.70749 Alpha occ. eigenvalues -- -0.70643 -0.70378 -0.70083 -0.63700 -0.63517 Alpha occ. eigenvalues -- -0.63371 -0.63154 -0.62959 -0.62707 -0.61455 Alpha occ. eigenvalues -- -0.61357 -0.61030 -0.61015 -0.60802 -0.60456 Alpha occ. eigenvalues -- -0.55690 -0.54551 -0.51752 -0.51474 -0.51342 Alpha occ. eigenvalues -- -0.51114 -0.50892 -0.50630 -0.49456 -0.48651 Alpha occ. eigenvalues -- -0.44243 -0.43671 -0.43257 -0.43177 -0.42735 Alpha occ. eigenvalues -- -0.42307 -0.41999 -0.40649 -0.39541 -0.38651 Alpha occ. eigenvalues -- -0.38316 -0.38149 -0.38105 -0.37839 -0.37600 Alpha occ. eigenvalues -- -0.37437 -0.37143 -0.37099 -0.36959 -0.36716 Alpha occ. eigenvalues -- -0.36626 -0.36330 -0.36266 -0.36094 -0.35866 Alpha occ. eigenvalues -- -0.35762 -0.35623 -0.35460 -0.35232 -0.35184 Alpha occ. eigenvalues -- -0.35088 -0.34939 -0.34670 -0.34651 -0.34456 Alpha occ. eigenvalues -- -0.34410 -0.34151 -0.33726 -0.33040 -0.32449 Alpha occ. eigenvalues -- -0.32038 -0.31893 -0.31750 -0.31314 -0.30446 Alpha occ. eigenvalues -- -0.30170 -0.29658 -0.29501 -0.29348 -0.29165 Alpha occ. eigenvalues -- -0.28919 -0.28863 -0.28433 -0.28093 -0.27191 Alpha occ. eigenvalues -- -0.27108 -0.22642 -0.22113 -0.21237 -0.21134 Alpha occ. eigenvalues -- -0.20922 -0.20620 -0.20546 -0.20157 -0.19109 Alpha occ. eigenvalues -- -0.17446 -0.14539 Alpha virt. eigenvalues -- -0.11090 -0.04922 -0.04130 -0.04096 -0.03376 Alpha virt. eigenvalues -- -0.02762 -0.02583 -0.02248 -0.02078 -0.00481 Alpha virt. eigenvalues -- 0.01676 0.02093 0.02990 0.03193 0.03900 Alpha virt. eigenvalues -- 0.04078 0.04301 0.04916 0.05116 0.05235 Alpha virt. eigenvalues -- 0.05589 0.06091 0.06145 0.06519 0.06643 Alpha virt. eigenvalues -- 0.06743 0.07058 0.07256 0.07455 0.07786 Alpha virt. eigenvalues -- 0.07908 0.08331 0.08510 0.08971 0.09138 Alpha virt. eigenvalues -- 0.09506 0.09605 0.10173 0.10390 0.10451 Alpha virt. eigenvalues -- 0.10708 0.10984 0.11123 0.11547 0.11852 Alpha virt. eigenvalues -- 0.11933 0.12258 0.12419 0.12893 0.12980 Alpha virt. eigenvalues -- 0.13094 0.13577 0.13630 0.13934 0.14130 Alpha virt. eigenvalues -- 0.14146 0.14836 0.14876 0.15370 0.15714 Alpha virt. eigenvalues -- 0.16417 0.16746 0.17081 0.17627 0.17842 Alpha virt. eigenvalues -- 0.18047 0.18370 0.18800 0.19356 0.19675 Alpha virt. eigenvalues -- 0.19772 0.19827 0.20611 0.20964 0.21191 Alpha virt. eigenvalues -- 0.21610 0.21893 0.22152 0.22609 0.22837 Alpha virt. eigenvalues -- 0.23447 0.23895 0.24214 0.24319 0.24464 Alpha virt. eigenvalues -- 0.24785 0.25480 0.25615 0.25843 0.25907 Alpha virt. eigenvalues -- 0.26174 0.26605 0.26977 0.27046 0.27381 Alpha virt. eigenvalues -- 0.27578 0.27800 0.27990 0.28268 0.28496 Alpha virt. eigenvalues -- 0.28683 0.29012 0.29228 0.29300 0.29536 Alpha virt. eigenvalues -- 0.29860 0.29924 0.30114 0.30258 0.30475 Alpha virt. eigenvalues -- 0.30745 0.30766 0.31268 0.31491 0.31809 Alpha virt. eigenvalues -- 0.32158 0.32428 0.32588 0.32913 0.33039 Alpha virt. eigenvalues -- 0.33442 0.33949 0.34290 0.34730 0.34978 Alpha virt. eigenvalues -- 0.35478 0.35637 0.36198 0.36624 0.36866 Alpha virt. eigenvalues -- 0.37268 0.37564 0.38078 0.38415 0.38531 Alpha virt. eigenvalues -- 0.38867 0.39042 0.39375 0.39726 0.40294 Alpha virt. eigenvalues -- 0.40390 0.40562 0.40691 0.41030 0.41208 Alpha virt. eigenvalues -- 0.41692 0.41785 0.41985 0.42170 0.42334 Alpha virt. eigenvalues -- 0.42868 0.43010 0.43316 0.43413 0.43838 Alpha virt. eigenvalues -- 0.44308 0.44660 0.44734 0.45171 0.45432 Alpha virt. eigenvalues -- 0.45916 0.45974 0.46109 0.46327 0.46598 Alpha virt. eigenvalues -- 0.46892 0.47150 0.47644 0.47806 0.48044 Alpha virt. eigenvalues -- 0.48748 0.48806 0.49233 0.49560 0.49745 Alpha virt. eigenvalues -- 0.50459 0.50620 0.50693 0.50835 0.51061 Alpha virt. eigenvalues -- 0.51237 0.51617 0.51778 0.51889 0.52254 Alpha virt. eigenvalues -- 0.52415 0.52554 0.52831 0.52857 0.53105 Alpha virt. eigenvalues -- 0.53387 0.53574 0.53680 0.53979 0.54537 Alpha virt. eigenvalues -- 0.54745 0.54940 0.55023 0.55260 0.55468 Alpha virt. eigenvalues -- 0.55569 0.55635 0.55851 0.56077 0.56134 Alpha virt. eigenvalues -- 0.56322 0.56766 0.56939 0.57266 0.57353 Alpha virt. eigenvalues -- 0.57468 0.57791 0.57997 0.58233 0.58812 Alpha virt. eigenvalues -- 0.58938 0.59040 0.59180 0.59267 0.59623 Alpha virt. eigenvalues -- 0.59898 0.60095 0.60382 0.60395 0.60532 Alpha virt. eigenvalues -- 0.61027 0.61074 0.61474 0.61800 0.62083 Alpha virt. eigenvalues -- 0.62422 0.62562 0.62837 0.62919 0.63560 Alpha virt. eigenvalues -- 0.63741 0.64027 0.64248 0.64635 0.64795 Alpha virt. eigenvalues -- 0.65408 0.65693 0.65842 0.66157 0.66581 Alpha virt. eigenvalues -- 0.66957 0.67379 0.67678 0.67908 0.68023 Alpha virt. eigenvalues -- 0.68326 0.68520 0.69168 0.69280 0.69512 Alpha virt. eigenvalues -- 0.69932 0.70124 0.70608 0.70770 0.71114 Alpha virt. eigenvalues -- 0.71484 0.71792 0.72089 0.72305 0.72544 Alpha virt. eigenvalues -- 0.73022 0.73255 0.73721 0.74094 0.74294 Alpha virt. eigenvalues -- 0.74395 0.74912 0.75065 0.75387 0.75859 Alpha virt. eigenvalues -- 0.76304 0.76493 0.76853 0.77254 0.77433 Alpha virt. eigenvalues -- 0.77734 0.78133 0.78376 0.78560 0.78909 Alpha virt. eigenvalues -- 0.79265 0.79725 0.80136 0.80377 0.80490 Alpha virt. eigenvalues -- 0.80807 0.81772 0.81903 0.82029 0.82539 Alpha virt. eigenvalues -- 0.82738 0.83197 0.83483 0.83686 0.84052 Alpha virt. eigenvalues -- 0.84837 0.85265 0.85384 0.86216 0.86364 Alpha virt. eigenvalues -- 0.86666 0.86874 0.87573 0.88166 0.88532 Alpha virt. eigenvalues -- 0.88643 0.89295 0.89723 0.89903 0.90121 Alpha virt. eigenvalues -- 0.90765 0.91182 0.91810 0.92054 0.92383 Alpha virt. eigenvalues -- 0.92593 0.92774 0.93428 0.93630 0.94667 Alpha virt. eigenvalues -- 0.94822 0.95148 0.95317 0.95669 0.96195 Alpha virt. eigenvalues -- 0.96466 0.97095 0.97304 0.97540 0.97723 Alpha virt. eigenvalues -- 0.98194 0.98511 0.98726 0.99133 0.99623 Alpha virt. eigenvalues -- 0.99724 0.99887 1.00690 1.01038 1.01321 Alpha virt. eigenvalues -- 1.01722 1.02120 1.02863 1.03218 1.03363 Alpha virt. eigenvalues -- 1.03834 1.04370 1.04532 1.04860 1.05422 Alpha virt. eigenvalues -- 1.06241 1.06268 1.06540 1.07050 1.07349 Alpha virt. eigenvalues -- 1.07392 1.07745 1.08278 1.08877 1.09114 Alpha virt. eigenvalues -- 1.09522 1.09951 1.10201 1.10820 1.11351 Alpha virt. eigenvalues -- 1.12138 1.12556 1.12842 1.13161 1.13402 Alpha virt. eigenvalues -- 1.13771 1.14209 1.14722 1.14970 1.15654 Alpha virt. eigenvalues -- 1.15673 1.16039 1.16478 1.16701 1.17233 Alpha virt. eigenvalues -- 1.17379 1.17842 1.18015 1.18173 1.18395 Alpha virt. eigenvalues -- 1.18564 1.19115 1.19660 1.20031 1.20188 Alpha virt. eigenvalues -- 1.20644 1.20736 1.21098 1.21552 1.21732 Alpha virt. eigenvalues -- 1.22241 1.22670 1.22728 1.23055 1.23897 Alpha virt. eigenvalues -- 1.24383 1.25054 1.25416 1.25666 1.26350 Alpha virt. eigenvalues -- 1.26462 1.26869 1.27079 1.27436 1.28134 Alpha virt. eigenvalues -- 1.28264 1.28304 1.28486 1.29232 1.29409 Alpha virt. eigenvalues -- 1.29712 1.29956 1.30183 1.30544 1.31048 Alpha virt. eigenvalues -- 1.31594 1.31834 1.32168 1.32668 1.32778 Alpha virt. eigenvalues -- 1.33441 1.33730 1.34099 1.34663 1.34842 Alpha virt. eigenvalues -- 1.35332 1.35778 1.36335 1.36515 1.36810 Alpha virt. eigenvalues -- 1.38032 1.38230 1.39089 1.39325 1.39787 Alpha virt. eigenvalues -- 1.39991 1.40353 1.40662 1.41292 1.41920 Alpha virt. eigenvalues -- 1.42455 1.42986 1.43076 1.43580 1.43973 Alpha virt. eigenvalues -- 1.44446 1.44952 1.45050 1.45695 1.46229 Alpha virt. eigenvalues -- 1.46936 1.47977 1.48862 1.49405 1.49900 Alpha virt. eigenvalues -- 1.50519 1.51408 1.53137 1.53229 1.54690 Alpha virt. eigenvalues -- 1.55013 1.55536 1.57263 1.58247 1.58744 Alpha virt. eigenvalues -- 1.58985 1.59366 1.59734 1.60171 1.60860 Alpha virt. eigenvalues -- 1.61251 1.61407 1.62312 1.62372 1.63237 Alpha virt. eigenvalues -- 1.63828 1.64418 1.64682 1.65118 1.66501 Alpha virt. eigenvalues -- 1.67326 1.67532 1.68226 1.68705 1.69361 Alpha virt. eigenvalues -- 1.70075 1.70703 1.71154 1.71699 1.71930 Alpha virt. eigenvalues -- 1.72879 1.73235 1.73431 1.74654 1.74982 Alpha virt. eigenvalues -- 1.75179 1.75656 1.76035 1.76399 1.76630 Alpha virt. eigenvalues -- 1.76992 1.77178 1.77689 1.78055 1.78897 Alpha virt. eigenvalues -- 1.79010 1.79175 1.79695 1.80574 1.80736 Alpha virt. eigenvalues -- 1.81535 1.82063 1.83070 1.83599 1.83984 Alpha virt. eigenvalues -- 1.84576 1.84731 1.85041 1.85376 1.85701 Alpha virt. eigenvalues -- 1.86252 1.87056 1.87367 1.87437 1.87916 Alpha virt. eigenvalues -- 1.88016 1.88436 1.88768 1.89344 1.89699 Alpha virt. eigenvalues -- 1.89925 1.91288 1.92048 1.92250 1.92692 Alpha virt. eigenvalues -- 1.93575 1.94013 1.94463 1.94918 1.95204 Alpha virt. eigenvalues -- 1.95675 1.95988 1.97432 1.97479 1.98660 Alpha virt. eigenvalues -- 1.99647 2.00507 2.01571 2.02088 2.03307 Alpha virt. eigenvalues -- 2.03855 2.05532 2.08464 2.08650 2.09385 Alpha virt. eigenvalues -- 2.09968 2.10136 2.11510 2.11889 2.12356 Alpha virt. eigenvalues -- 2.12695 2.13408 2.13782 2.14044 2.14253 Alpha virt. eigenvalues -- 2.14548 2.14659 2.15022 2.15409 2.15794 Alpha virt. eigenvalues -- 2.16135 2.16209 2.16728 2.17339 2.17725 Alpha virt. eigenvalues -- 2.18104 2.18823 2.19368 2.19457 2.19851 Alpha virt. eigenvalues -- 2.20070 2.20570 2.20969 2.21688 2.22223 Alpha virt. eigenvalues -- 2.22575 2.23219 2.23822 2.24202 2.24266 Alpha virt. eigenvalues -- 2.25063 2.25477 2.26132 2.26353 2.26581 Alpha virt. eigenvalues -- 2.27039 2.27307 2.27625 2.28261 2.28392 Alpha virt. eigenvalues -- 2.28568 2.28717 2.29669 2.30186 2.30481 Alpha virt. eigenvalues -- 2.30631 2.31389 2.31589 2.32137 2.32781 Alpha virt. eigenvalues -- 2.33004 2.33660 2.34358 2.35670 2.35937 Alpha virt. eigenvalues -- 2.36696 2.36888 2.37298 2.37749 2.38390 Alpha virt. eigenvalues -- 2.39304 2.39583 2.40213 2.40846 2.41435 Alpha virt. eigenvalues -- 2.42165 2.42926 2.43656 2.45670 2.46334 Alpha virt. eigenvalues -- 2.46682 2.48172 2.48456 2.48763 2.49318 Alpha virt. eigenvalues -- 2.50031 2.50436 2.50889 2.51055 2.51586 Alpha virt. eigenvalues -- 2.52162 2.52516 2.52853 2.53180 2.53798 Alpha virt. eigenvalues -- 2.54432 2.54807 2.54994 2.55524 2.55774 Alpha virt. eigenvalues -- 2.56632 2.58265 2.59368 2.59877 2.60328 Alpha virt. eigenvalues -- 2.61246 2.61899 2.62864 2.63416 2.64412 Alpha virt. eigenvalues -- 2.65237 2.65547 2.67117 2.67561 2.68442 Alpha virt. eigenvalues -- 2.69540 2.69587 2.70167 2.71317 2.71930 Alpha virt. eigenvalues -- 2.72437 2.72564 2.73588 2.74714 2.75488 Alpha virt. eigenvalues -- 2.76202 2.78140 2.78844 2.78979 2.79672 Alpha virt. eigenvalues -- 2.80404 2.81202 2.81416 2.82133 2.83405 Alpha virt. eigenvalues -- 2.84418 2.84706 2.85002 2.85485 2.85887 Alpha virt. eigenvalues -- 2.86427 2.87500 2.87782 2.88549 2.89067 Alpha virt. eigenvalues -- 2.89871 2.90078 2.90764 2.91488 2.92485 Alpha virt. eigenvalues -- 2.94084 2.94248 2.95338 2.97291 2.97864 Alpha virt. eigenvalues -- 2.98477 2.98638 2.99505 2.99716 3.01040 Alpha virt. eigenvalues -- 3.01822 3.02709 3.03245 3.04041 3.04522 Alpha virt. eigenvalues -- 3.04567 3.05568 3.06090 3.06677 3.07246 Alpha virt. eigenvalues -- 3.07279 3.07592 3.08257 3.08472 3.08867 Alpha virt. eigenvalues -- 3.09241 3.09764 3.10210 3.10671 3.10833 Alpha virt. eigenvalues -- 3.11130 3.11598 3.11911 3.12493 3.13477 Alpha virt. eigenvalues -- 3.14098 3.14259 3.14723 3.15658 3.16076 Alpha virt. eigenvalues -- 3.16457 3.16939 3.17400 3.17878 3.18345 Alpha virt. eigenvalues -- 3.19012 3.19437 3.19953 3.20146 3.20538 Alpha virt. eigenvalues -- 3.20719 3.21950 3.22486 3.22562 3.23630 Alpha virt. eigenvalues -- 3.23922 3.24594 3.24810 3.25256 3.25352 Alpha virt. eigenvalues -- 3.26258 3.26571 3.26982 3.27469 3.27958 Alpha virt. eigenvalues -- 3.28389 3.28912 3.29238 3.29790 3.30118 Alpha virt. eigenvalues -- 3.30643 3.30770 3.31376 3.31918 3.32227 Alpha virt. eigenvalues -- 3.32906 3.33791 3.33968 3.34721 3.35528 Alpha virt. eigenvalues -- 3.35834 3.36083 3.36319 3.36454 3.37219 Alpha virt. eigenvalues -- 3.37539 3.37934 3.38463 3.38795 3.39020 Alpha virt. eigenvalues -- 3.39435 3.40022 3.40708 3.40849 3.40864 Alpha virt. eigenvalues -- 3.41180 3.41305 3.41719 3.41903 3.42208 Alpha virt. eigenvalues -- 3.42306 3.42673 3.42899 3.43184 3.43685 Alpha virt. eigenvalues -- 3.43812 3.44086 3.45112 3.45380 3.45567 Alpha virt. eigenvalues -- 3.45694 3.45889 3.46271 3.47012 3.47982 Alpha virt. eigenvalues -- 3.48014 3.48421 3.49691 3.50085 3.50322 Alpha virt. eigenvalues -- 3.50875 3.51122 3.51301 3.52229 3.52962 Alpha virt. eigenvalues -- 3.53060 3.53646 3.53986 3.54155 3.55034 Alpha virt. eigenvalues -- 3.55638 3.56364 3.56746 3.57424 3.58123 Alpha virt. eigenvalues -- 3.58588 3.59093 3.59252 3.59920 3.60076 Alpha virt. eigenvalues -- 3.60525 3.60942 3.61114 3.62042 3.62207 Alpha virt. eigenvalues -- 3.62518 3.63569 3.63692 3.64670 3.65029 Alpha virt. eigenvalues -- 3.65188 3.65716 3.66071 3.66524 3.67866 Alpha virt. eigenvalues -- 3.68178 3.68470 3.69194 3.69701 3.70032 Alpha virt. eigenvalues -- 3.70391 3.70934 3.71370 3.71938 3.72322 Alpha virt. eigenvalues -- 3.72834 3.73032 3.73852 3.74095 3.74374 Alpha virt. eigenvalues -- 3.75039 3.75250 3.75785 3.76291 3.77582 Alpha virt. eigenvalues -- 3.77826 3.78140 3.78896 3.79499 3.81206 Alpha virt. eigenvalues -- 3.82052 3.82233 3.83666 3.84415 3.84610 Alpha virt. eigenvalues -- 3.85470 3.85970 3.86379 3.86678 3.87142 Alpha virt. eigenvalues -- 3.87899 3.88276 3.88874 3.89812 3.90349 Alpha virt. eigenvalues -- 3.92759 3.93817 3.95104 3.96312 3.97825 Alpha virt. eigenvalues -- 4.00002 4.00731 4.00833 4.01627 4.02044 Alpha virt. eigenvalues -- 4.02795 4.02972 4.04290 4.05176 4.05729 Alpha virt. eigenvalues -- 4.06216 4.07459 4.09410 4.09887 4.10072 Alpha virt. eigenvalues -- 4.10413 4.10624 4.11172 4.11320 4.11811 Alpha virt. eigenvalues -- 4.11920 4.12352 4.12662 4.13009 4.13549 Alpha virt. eigenvalues -- 4.14217 4.15854 4.16079 4.16547 4.17180 Alpha virt. eigenvalues -- 4.17917 4.18973 4.19722 4.20196 4.20652 Alpha virt. eigenvalues -- 4.20887 4.21193 4.21606 4.23552 4.25788 Alpha virt. eigenvalues -- 4.26282 4.26828 4.27387 4.28225 4.29354 Alpha virt. eigenvalues -- 4.29860 4.32017 4.33733 4.41401 4.42116 Alpha virt. eigenvalues -- 4.43931 4.44393 4.50436 4.51622 4.51879 Alpha virt. eigenvalues -- 4.52321 4.60729 4.60826 4.61704 4.63129 Alpha virt. eigenvalues -- 4.75820 4.76692 4.76931 4.77739 4.77869 Alpha virt. eigenvalues -- 4.78501 4.78678 4.80360 5.17059 5.17182 Alpha virt. eigenvalues -- 5.18107 5.18524 5.53346 7.24482 7.30015 Alpha virt. eigenvalues -- 11.21653 11.23010 11.35128 13.93243 13.96569 Alpha virt. eigenvalues -- 14.09897 14.13475 14.25652 14.26731 23.40146 Alpha virt. eigenvalues -- 23.40413 23.42214 23.42799 23.75491 23.76058 Alpha virt. eigenvalues -- 23.76368 23.76403 23.76689 23.77245 23.77723 Alpha virt. eigenvalues -- 23.78277 23.83812 23.84016 23.84934 23.85553 Alpha virt. eigenvalues -- 23.93089 23.93777 23.94533 23.95327 23.97242 Alpha virt. eigenvalues -- 23.97957 23.98968 24.00063 24.00858 24.01081 Alpha virt. eigenvalues -- 24.01625 24.02128 24.02356 24.03043 24.03363 Alpha virt. eigenvalues -- 24.03628 24.11699 24.11780 24.13000 24.13425 Alpha virt. eigenvalues -- 140.67595 163.10271 163.17437 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.000000 2 P 0.113516 3 Si 0.065684 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 C 0.000000 25 C 0.000000 26 C 0.000000 27 H 0.000000 28 C 0.000000 29 C 0.000000 30 H 0.000000 31 C 0.000000 32 C 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 C 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 C 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 C -0.292427 45 C 0.145854 46 C -0.167960 47 H 0.026699 48 C 0.139943 49 C -0.170560 50 H 0.026915 51 C 0.139496 52 C -0.313019 53 H 0.119617 54 H 0.080291 55 H 0.125116 56 C -0.252080 57 H 0.099067 58 H 0.091606 59 H 0.088171 60 C -0.271210 61 H 0.121547 62 H 0.072640 63 H 0.110342 64 C -0.280415 65 C 0.106426 66 C -0.185385 67 H 0.019854 68 C 0.161481 69 C -0.167706 70 H 0.020951 71 C 0.124383 72 C -0.245508 73 H 0.102293 74 H 0.073954 75 H 0.111119 76 C -0.267085 77 H 0.085609 78 H 0.114909 79 H 0.084524 80 C -0.255278 81 H 0.112716 82 H 0.073743 83 H 0.107774 84 P 0.123692 85 P 0.000000 86 Si 0.000000 87 C -0.280877 88 C 0.133690 89 C -0.188463 90 H 0.025310 91 C 0.152754 92 C -0.174579 93 H 0.024308 94 C 0.149086 95 C -0.279448 96 H 0.118325 97 H 0.071447 98 H 0.114038 99 C -0.261281 100 H 0.085133 101 H 0.100038 102 H 0.098772 103 C -0.276818 104 H 0.081780 105 H 0.114221 106 H 0.108081 107 C -0.147954 108 C -0.179487 109 H 0.026042 110 C 0.138194 111 C -0.160961 112 H 0.028697 113 C 0.091643 114 C -0.249872 115 H 0.095419 116 H 0.086404 117 H 0.097618 118 C -0.282967 119 H 0.113830 120 H 0.076595 121 H 0.107634 122 C 0.000000 123 C 0.000000 124 C 0.000000 125 H 0.000000 126 C 0.000000 127 C 0.000000 128 H 0.000000 129 C 0.000000 130 C 0.000000 131 H 0.000000 132 H 0.000000 133 H 0.000000 134 C 0.000000 135 H 0.000000 136 H 0.000000 137 H 0.000000 138 C 0.000000 139 H 0.000000 140 H 0.000000 141 H 0.000000 142 C 0.000000 143 C 0.000000 144 C 0.000000 145 H 0.000000 146 C 0.000000 147 C 0.000000 148 H 0.000000 149 C 0.000000 150 C 0.000000 151 H 0.000000 152 H 0.000000 153 H 0.000000 154 C 0.000000 155 H 0.000000 156 H 0.000000 157 H 0.000000 158 C 0.000000 159 H 0.000000 160 H 0.000000 161 H 0.000000 162 C -0.260450 163 H 0.111676 164 H 0.122257 165 H 0.071774 166 C 0.077093 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 2 P 0.113516 3 Si 0.065684 4 C 0.000000 5 C 0.000000 6 C 0.000000 8 C 0.000000 9 C 0.000000 11 C 0.000000 12 C 0.000000 16 C 0.000000 20 C 0.000000 24 C 0.000000 25 C 0.000000 26 C 0.000000 28 C 0.000000 29 C 0.000000 31 C 0.000000 32 C 0.000000 36 C 0.000000 40 C 0.000000 44 C -0.292427 45 C 0.145854 46 C -0.141261 48 C 0.139943 49 C -0.143645 51 C 0.139496 52 C 0.012004 56 C 0.026763 60 C 0.033318 64 C -0.280415 65 C 0.106426 66 C -0.165531 68 C 0.161481 69 C -0.146755 71 C 0.124383 72 C 0.041859 76 C 0.017957 80 C 0.038955 84 P 0.123692 85 P 0.000000 86 Si 0.000000 87 C -0.280877 88 C 0.133690 89 C -0.163154 91 C 0.152754 92 C -0.150271 94 C 0.149086 95 C 0.024361 99 C 0.022661 103 C 0.027265 107 C -0.147954 108 C -0.153445 110 C 0.138194 111 C -0.132263 113 C 0.091643 114 C 0.029569 118 C 0.015091 122 C 0.000000 123 C 0.000000 124 C 0.000000 126 C 0.000000 127 C 0.000000 129 C 0.000000 130 C 0.000000 134 C 0.000000 138 C 0.000000 142 C 0.000000 143 C 0.000000 144 C 0.000000 146 C 0.000000 147 C 0.000000 149 C 0.000000 150 C 0.000000 154 C 0.000000 158 C 0.000000 162 C 0.045257 166 C 0.077093 Mulliken charges condensed to fragments: 1 -0.000000 2 0.000000 Electronic spatial extent (au): = 31976.0600 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2313 Y= 1.6699 Z= 0.8074 Tot= 2.9016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -242.2696 YY= -242.2216 ZZ= -241.6403 XY= -3.4965 XZ= 5.3182 YZ= -3.3264 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2258 YY= -0.1778 ZZ= 0.4036 XY= -3.4965 XZ= 5.3182 YZ= -3.3264 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2074.3569 YYY= -271.1129 ZZZ= -634.8589 XYY= 703.4263 XXY= -20.3270 XXZ= -238.3655 XZZ= 710.4713 YZZ= -84.9804 YYZ= -182.8361 XYZ= 16.3479 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20050.8065 YYYY= -16268.2748 ZZZZ= -6746.6767 XXXY= -539.7353 XXXZ= 75.3901 YYYX= 271.2361 YYYZ= -132.1594 ZZZX= 106.1833 ZZZY= -25.2845 XXYY= -6065.4378 XXZZ= -4508.0644 YYZZ= -3804.7414 XXYZ= 16.2408 YYXZ= -3.0117 ZZXY= 9.9680 N-N= 5.227411509918D+03 E-N=-1.601430883504D+04 KE= 2.362627953761D+03 CPIOFr: IOpCl= 0 IRwI=-1 IRwCP= 731 ICalc= 3 LCPTot= 8575252 Len1MO= 22515276 IndFrg= 98636356 Counterpoise: doing MCBS calculation for fragment 2 Basis read from rwf: (5D, 7F) 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 152 alpha electrons 152 beta electrons nuclear repulsion energy 5227.8712881626 Hartrees. 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. Nuclear repulsion after empirical dispersion term = 5227.6785618632 Hartrees. Density basis read from rwf: (5D, 7F) 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.51D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.80D-07 NDBF= 5165 NBFD= 5165 NRank= 5119 NBFDU= 5119 S*AI*S= 14.0586543137 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. 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB97D) = -2369.89880425 A.U. after 20 cycles NFock= 20 Conv=0.39D-08 -V/T= 2.0031 Hyperfine terms turned off by default for NAtoms > 100. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.25465 -76.24778 -65.36801 -9.91548 -9.91392 Alpha occ. eigenvalues -- -9.91206 -9.91178 -9.91080 -9.90979 -9.90971 Alpha occ. eigenvalues -- -9.90909 -9.90869 -9.90799 -9.90660 -9.90349 Alpha occ. eigenvalues -- -9.90340 -9.90299 -9.90081 -9.89997 -9.89962 Alpha occ. eigenvalues -- -9.89673 -9.89562 -9.89539 -9.89384 -9.89232 Alpha occ. eigenvalues -- -9.89205 -9.89194 -9.89186 -9.89112 -9.88999 Alpha occ. eigenvalues -- -9.88971 -9.88941 -9.88884 -9.88877 -9.88702 Alpha occ. eigenvalues -- -9.88669 -9.88566 -9.88412 -9.88095 -6.32898 Alpha occ. eigenvalues -- -6.32218 -5.07483 -4.55335 -4.55180 -4.54913 Alpha occ. eigenvalues -- -4.54657 -4.54567 -4.54152 -3.49525 -3.48890 Alpha occ. eigenvalues -- -3.48610 -0.78728 -0.78277 -0.78234 -0.77678 Alpha occ. eigenvalues -- -0.71659 -0.71309 -0.71176 -0.70905 -0.70795 Alpha occ. eigenvalues -- -0.70656 -0.70383 -0.70088 -0.63697 -0.63521 Alpha occ. eigenvalues -- -0.63267 -0.63136 -0.62954 -0.62711 -0.61470 Alpha occ. eigenvalues -- -0.61301 -0.61028 -0.60963 -0.60785 -0.60460 Alpha occ. eigenvalues -- -0.55696 -0.54556 -0.51756 -0.51448 -0.51341 Alpha occ. eigenvalues -- -0.51106 -0.50897 -0.50635 -0.49461 -0.48655 Alpha occ. eigenvalues -- -0.44250 -0.43681 -0.43265 -0.43185 -0.42759 Alpha occ. eigenvalues -- -0.42312 -0.42010 -0.40663 -0.39557 -0.38591 Alpha occ. eigenvalues -- -0.38338 -0.38112 -0.38079 -0.37844 -0.37744 Alpha occ. eigenvalues -- -0.37447 -0.37141 -0.36994 -0.36959 -0.36637 Alpha occ. eigenvalues -- -0.36491 -0.36333 -0.36278 -0.36122 -0.35801 Alpha occ. eigenvalues -- -0.35667 -0.35589 -0.35439 -0.35257 -0.35201 Alpha occ. eigenvalues -- -0.35062 -0.34938 -0.34699 -0.34652 -0.34461 Alpha occ. eigenvalues -- -0.34414 -0.34154 -0.33644 -0.33041 -0.32437 Alpha occ. eigenvalues -- -0.32023 -0.31788 -0.31762 -0.31324 -0.30405 Alpha occ. eigenvalues -- -0.30175 -0.29664 -0.29511 -0.29364 -0.29286 Alpha occ. eigenvalues -- -0.28906 -0.28866 -0.28444 -0.28104 -0.27197 Alpha occ. eigenvalues -- -0.27124 -0.22644 -0.22115 -0.21239 -0.21112 Alpha occ. eigenvalues -- -0.20924 -0.20613 -0.20552 -0.20162 -0.19112 Alpha occ. eigenvalues -- -0.17453 -0.14540 Alpha virt. eigenvalues -- -0.11104 -0.04945 -0.04137 -0.04105 -0.03383 Alpha virt. eigenvalues -- -0.02775 -0.02619 -0.02266 -0.02084 -0.00497 Alpha virt. eigenvalues -- 0.01671 0.02082 0.02969 0.03139 0.03878 Alpha virt. eigenvalues -- 0.04069 0.04288 0.04912 0.05100 0.05208 Alpha virt. eigenvalues -- 0.05555 0.06070 0.06103 0.06475 0.06627 Alpha virt. eigenvalues -- 0.06727 0.07031 0.07256 0.07400 0.07781 Alpha virt. eigenvalues -- 0.07886 0.08298 0.08496 0.08965 0.09109 Alpha virt. eigenvalues -- 0.09487 0.09584 0.10181 0.10392 0.10425 Alpha virt. eigenvalues -- 0.10708 0.10976 0.11100 0.11533 0.11807 Alpha virt. eigenvalues -- 0.11934 0.12230 0.12377 0.12821 0.12959 Alpha virt. eigenvalues -- 0.13062 0.13504 0.13611 0.13897 0.14045 Alpha virt. eigenvalues -- 0.14127 0.14825 0.14828 0.15376 0.15693 Alpha virt. eigenvalues -- 0.16392 0.16743 0.17140 0.17622 0.17815 Alpha virt. eigenvalues -- 0.18151 0.18399 0.18790 0.19378 0.19703 Alpha virt. eigenvalues -- 0.19764 0.19880 0.20602 0.20969 0.21221 Alpha virt. eigenvalues -- 0.21623 0.21882 0.22154 0.22663 0.22787 Alpha virt. eigenvalues -- 0.23389 0.23913 0.24186 0.24316 0.24470 Alpha virt. eigenvalues -- 0.24827 0.25494 0.25632 0.25904 0.25956 Alpha virt. eigenvalues -- 0.26140 0.26608 0.26932 0.27030 0.27376 Alpha virt. eigenvalues -- 0.27558 0.27772 0.27980 0.28210 0.28464 Alpha virt. eigenvalues -- 0.28677 0.29015 0.29220 0.29296 0.29527 Alpha virt. eigenvalues -- 0.29859 0.29889 0.30091 0.30235 0.30463 Alpha virt. eigenvalues -- 0.30746 0.30756 0.31277 0.31518 0.31805 Alpha virt. eigenvalues -- 0.32164 0.32396 0.32591 0.32914 0.33025 Alpha virt. eigenvalues -- 0.33475 0.33928 0.34292 0.34717 0.34984 Alpha virt. eigenvalues -- 0.35467 0.35648 0.36158 0.36603 0.36847 Alpha virt. eigenvalues -- 0.37243 0.37556 0.38048 0.38419 0.38530 Alpha virt. eigenvalues -- 0.38870 0.39036 0.39354 0.39716 0.40269 Alpha virt. eigenvalues -- 0.40384 0.40531 0.40634 0.41043 0.41187 Alpha virt. eigenvalues -- 0.41690 0.41748 0.41933 0.42158 0.42320 Alpha virt. eigenvalues -- 0.42818 0.42984 0.43317 0.43367 0.43834 Alpha virt. eigenvalues -- 0.44295 0.44617 0.44763 0.45118 0.45408 Alpha virt. eigenvalues -- 0.45895 0.45954 0.46098 0.46304 0.46591 Alpha virt. eigenvalues -- 0.46854 0.47128 0.47583 0.47786 0.48037 Alpha virt. eigenvalues -- 0.48714 0.48824 0.49231 0.49509 0.49714 Alpha virt. eigenvalues -- 0.50459 0.50594 0.50711 0.50792 0.51023 Alpha virt. eigenvalues -- 0.51231 0.51585 0.51778 0.51846 0.52111 Alpha virt. eigenvalues -- 0.52351 0.52537 0.52773 0.52835 0.53070 Alpha virt. eigenvalues -- 0.53349 0.53554 0.53702 0.53984 0.54447 Alpha virt. eigenvalues -- 0.54648 0.54919 0.55036 0.55244 0.55382 Alpha virt. eigenvalues -- 0.55503 0.55584 0.55860 0.56017 0.56120 Alpha virt. eigenvalues -- 0.56235 0.56742 0.56905 0.57260 0.57281 Alpha virt. eigenvalues -- 0.57432 0.57670 0.57940 0.58201 0.58807 Alpha virt. eigenvalues -- 0.58885 0.58975 0.59164 0.59233 0.59587 Alpha virt. eigenvalues -- 0.59809 0.60080 0.60324 0.60390 0.60505 Alpha virt. eigenvalues -- 0.61000 0.61036 0.61481 0.61787 0.62081 Alpha virt. eigenvalues -- 0.62398 0.62553 0.62835 0.62895 0.63549 Alpha virt. eigenvalues -- 0.63744 0.63926 0.64236 0.64649 0.64765 Alpha virt. eigenvalues -- 0.65371 0.65670 0.65839 0.66145 0.66590 Alpha virt. eigenvalues -- 0.66938 0.67298 0.67697 0.67866 0.68016 Alpha virt. eigenvalues -- 0.68334 0.68520 0.69159 0.69231 0.69516 Alpha virt. eigenvalues -- 0.69915 0.70112 0.70595 0.70777 0.71122 Alpha virt. eigenvalues -- 0.71477 0.71746 0.72076 0.72319 0.72542 Alpha virt. eigenvalues -- 0.73008 0.73240 0.73748 0.74088 0.74274 Alpha virt. eigenvalues -- 0.74394 0.74918 0.75021 0.75363 0.75849 Alpha virt. eigenvalues -- 0.76296 0.76524 0.76867 0.77233 0.77459 Alpha virt. eigenvalues -- 0.77700 0.78109 0.78366 0.78553 0.78909 Alpha virt. eigenvalues -- 0.79276 0.79759 0.80167 0.80383 0.80530 Alpha virt. eigenvalues -- 0.80805 0.81790 0.81907 0.82014 0.82531 Alpha virt. eigenvalues -- 0.82724 0.83229 0.83481 0.83672 0.84042 Alpha virt. eigenvalues -- 0.84839 0.85278 0.85410 0.86202 0.86352 Alpha virt. eigenvalues -- 0.86671 0.86911 0.87588 0.88124 0.88534 Alpha virt. eigenvalues -- 0.88677 0.89245 0.89704 0.89913 0.90182 Alpha virt. eigenvalues -- 0.90744 0.91153 0.91810 0.92044 0.92381 Alpha virt. eigenvalues -- 0.92593 0.92761 0.93467 0.93626 0.94671 Alpha virt. eigenvalues -- 0.94806 0.95155 0.95356 0.95654 0.96180 Alpha virt. eigenvalues -- 0.96462 0.97103 0.97311 0.97565 0.97732 Alpha virt. eigenvalues -- 0.98171 0.98502 0.98757 0.99122 0.99630 Alpha virt. eigenvalues -- 0.99751 0.99883 1.00688 1.01090 1.01328 Alpha virt. eigenvalues -- 1.01739 1.02124 1.02877 1.03237 1.03358 Alpha virt. eigenvalues -- 1.03808 1.04393 1.04553 1.04853 1.05384 Alpha virt. eigenvalues -- 1.06255 1.06327 1.06531 1.07076 1.07337 Alpha virt. eigenvalues -- 1.07398 1.07722 1.08325 1.08896 1.09103 Alpha virt. eigenvalues -- 1.09525 1.09946 1.10194 1.10867 1.11340 Alpha virt. eigenvalues -- 1.12142 1.12547 1.12836 1.13147 1.13449 Alpha virt. eigenvalues -- 1.13815 1.14337 1.14682 1.15012 1.15593 Alpha virt. eigenvalues -- 1.15706 1.16149 1.16481 1.16659 1.17252 Alpha virt. eigenvalues -- 1.17392 1.17836 1.18049 1.18231 1.18459 Alpha virt. eigenvalues -- 1.18570 1.19119 1.19723 1.20056 1.20260 Alpha virt. eigenvalues -- 1.20673 1.20719 1.21096 1.21550 1.21737 Alpha virt. eigenvalues -- 1.22235 1.22699 1.22762 1.23062 1.23911 Alpha virt. eigenvalues -- 1.24378 1.25066 1.25437 1.25651 1.26341 Alpha virt. eigenvalues -- 1.26490 1.26911 1.27138 1.27415 1.28216 Alpha virt. eigenvalues -- 1.28251 1.28305 1.28493 1.29233 1.29445 Alpha virt. eigenvalues -- 1.29815 1.29971 1.30240 1.30551 1.31036 Alpha virt. eigenvalues -- 1.31587 1.31855 1.32175 1.32688 1.33010 Alpha virt. eigenvalues -- 1.33387 1.33703 1.34140 1.34678 1.34858 Alpha virt. eigenvalues -- 1.35313 1.35805 1.36360 1.36546 1.36854 Alpha virt. eigenvalues -- 1.38051 1.38153 1.39115 1.39326 1.39882 Alpha virt. eigenvalues -- 1.40017 1.40347 1.40533 1.41370 1.41936 Alpha virt. eigenvalues -- 1.42442 1.42973 1.43016 1.43586 1.43963 Alpha virt. eigenvalues -- 1.44379 1.44994 1.45036 1.45593 1.46236 Alpha virt. eigenvalues -- 1.46841 1.47912 1.48857 1.49313 1.49824 Alpha virt. eigenvalues -- 1.50507 1.51277 1.53100 1.53219 1.54762 Alpha virt. eigenvalues -- 1.55012 1.55539 1.57220 1.58248 1.58715 Alpha virt. eigenvalues -- 1.58966 1.59370 1.59707 1.60186 1.60872 Alpha virt. eigenvalues -- 1.61236 1.61396 1.62248 1.62350 1.63381 Alpha virt. eigenvalues -- 1.63803 1.64450 1.64656 1.65163 1.66503 Alpha virt. eigenvalues -- 1.67279 1.67491 1.68224 1.68657 1.69304 Alpha virt. eigenvalues -- 1.70015 1.70628 1.71030 1.71581 1.71889 Alpha virt. eigenvalues -- 1.72704 1.73095 1.73351 1.74173 1.74918 Alpha virt. eigenvalues -- 1.75119 1.75640 1.76027 1.76173 1.76509 Alpha virt. eigenvalues -- 1.76964 1.77075 1.77673 1.77776 1.78879 Alpha virt. eigenvalues -- 1.78977 1.79039 1.79653 1.80569 1.80657 Alpha virt. eigenvalues -- 1.81464 1.82053 1.82983 1.83572 1.83978 Alpha virt. eigenvalues -- 1.84551 1.84617 1.84964 1.85354 1.85602 Alpha virt. eigenvalues -- 1.86237 1.87030 1.87367 1.87417 1.87885 Alpha virt. eigenvalues -- 1.87929 1.88460 1.88781 1.89415 1.89682 Alpha virt. eigenvalues -- 1.89883 1.91318 1.92029 1.92234 1.92542 Alpha virt. eigenvalues -- 1.93543 1.93987 1.94267 1.94875 1.95222 Alpha virt. eigenvalues -- 1.95738 1.96037 1.97405 1.97468 1.98555 Alpha virt. eigenvalues -- 1.99575 2.00489 2.01555 2.02106 2.03238 Alpha virt. eigenvalues -- 2.03787 2.05513 2.08457 2.08654 2.09348 Alpha virt. eigenvalues -- 2.09926 2.10103 2.11500 2.11800 2.12226 Alpha virt. eigenvalues -- 2.12629 2.13255 2.13645 2.13809 2.14098 Alpha virt. eigenvalues -- 2.14377 2.14543 2.14676 2.15000 2.15730 Alpha virt. eigenvalues -- 2.15940 2.16059 2.16660 2.17194 2.17706 Alpha virt. eigenvalues -- 2.18005 2.18237 2.18741 2.19198 2.19304 Alpha virt. eigenvalues -- 2.19961 2.20447 2.20631 2.21527 2.21825 Alpha virt. eigenvalues -- 2.22370 2.22928 2.23741 2.24095 2.24214 Alpha virt. eigenvalues -- 2.25027 2.25368 2.25970 2.26129 2.26416 Alpha virt. eigenvalues -- 2.26826 2.27053 2.27414 2.27812 2.28282 Alpha virt. eigenvalues -- 2.28422 2.28678 2.28872 2.29684 2.30367 Alpha virt. eigenvalues -- 2.30557 2.30901 2.31561 2.31978 2.32547 Alpha virt. eigenvalues -- 2.32747 2.33475 2.34055 2.35590 2.35908 Alpha virt. eigenvalues -- 2.36495 2.36651 2.37261 2.37493 2.38364 Alpha virt. eigenvalues -- 2.39250 2.39538 2.40016 2.40788 2.41398 Alpha virt. eigenvalues -- 2.42115 2.42850 2.43556 2.45662 2.46325 Alpha virt. eigenvalues -- 2.46669 2.48115 2.48484 2.48701 2.49515 Alpha virt. eigenvalues -- 2.50049 2.50451 2.50924 2.51180 2.51635 Alpha virt. eigenvalues -- 2.52181 2.52554 2.52937 2.53186 2.53803 Alpha virt. eigenvalues -- 2.54429 2.54802 2.55013 2.55532 2.55706 Alpha virt. eigenvalues -- 2.56621 2.58260 2.59336 2.59886 2.60257 Alpha virt. eigenvalues -- 2.61238 2.61960 2.62914 2.63420 2.64488 Alpha virt. eigenvalues -- 2.65278 2.65767 2.67141 2.67753 2.68454 Alpha virt. eigenvalues -- 2.69573 2.69630 2.70202 2.71369 2.72023 Alpha virt. eigenvalues -- 2.72453 2.72564 2.73605 2.74689 2.75450 Alpha virt. eigenvalues -- 2.76168 2.78122 2.78772 2.78966 2.79672 Alpha virt. eigenvalues -- 2.80411 2.81222 2.81469 2.82135 2.83387 Alpha virt. eigenvalues -- 2.84423 2.84713 2.85038 2.85473 2.85922 Alpha virt. eigenvalues -- 2.86471 2.87450 2.87774 2.88561 2.89040 Alpha virt. eigenvalues -- 2.89872 2.90035 2.90749 2.91470 2.92593 Alpha virt. eigenvalues -- 2.94065 2.94248 2.95400 2.97451 2.97878 Alpha virt. eigenvalues -- 2.98583 2.98934 2.99650 2.99899 3.01189 Alpha virt. eigenvalues -- 3.01988 3.02654 3.03298 3.04067 3.04547 Alpha virt. eigenvalues -- 3.04573 3.05657 3.06072 3.06701 3.07175 Alpha virt. eigenvalues -- 3.07372 3.07625 3.08322 3.08460 3.08980 Alpha virt. eigenvalues -- 3.09248 3.09853 3.10242 3.10689 3.10913 Alpha virt. eigenvalues -- 3.11186 3.11872 3.11934 3.12470 3.13494 Alpha virt. eigenvalues -- 3.14112 3.14240 3.14754 3.15791 3.16088 Alpha virt. eigenvalues -- 3.16531 3.17003 3.17418 3.17846 3.18377 Alpha virt. eigenvalues -- 3.18982 3.19418 3.19895 3.20131 3.20702 Alpha virt. eigenvalues -- 3.20819 3.21957 3.22519 3.22584 3.23634 Alpha virt. eigenvalues -- 3.23924 3.24684 3.24825 3.25266 3.25609 Alpha virt. eigenvalues -- 3.26263 3.26610 3.26994 3.27454 3.28017 Alpha virt. eigenvalues -- 3.28516 3.28999 3.29228 3.29812 3.30107 Alpha virt. eigenvalues -- 3.30641 3.30710 3.31428 3.31944 3.32408 Alpha virt. eigenvalues -- 3.33082 3.33766 3.33960 3.34579 3.35519 Alpha virt. eigenvalues -- 3.35774 3.36169 3.36307 3.36470 3.37228 Alpha virt. eigenvalues -- 3.37534 3.37952 3.38416 3.38769 3.39079 Alpha virt. eigenvalues -- 3.39433 3.40041 3.40663 3.40834 3.40852 Alpha virt. eigenvalues -- 3.41136 3.41303 3.41755 3.41985 3.42117 Alpha virt. eigenvalues -- 3.42263 3.42746 3.42937 3.43191 3.43680 Alpha virt. eigenvalues -- 3.43808 3.43919 3.45094 3.45400 3.45486 Alpha virt. eigenvalues -- 3.45645 3.45866 3.46274 3.46978 3.47979 Alpha virt. eigenvalues -- 3.48008 3.48429 3.49728 3.50092 3.50295 Alpha virt. eigenvalues -- 3.50799 3.51103 3.51298 3.52208 3.52830 Alpha virt. eigenvalues -- 3.53021 3.53626 3.54003 3.54262 3.55010 Alpha virt. eigenvalues -- 3.55532 3.56368 3.56717 3.57418 3.58160 Alpha virt. eigenvalues -- 3.58600 3.59094 3.59265 3.59914 3.60113 Alpha virt. eigenvalues -- 3.60542 3.60963 3.61233 3.62043 3.62214 Alpha virt. eigenvalues -- 3.62504 3.63570 3.63771 3.64674 3.65022 Alpha virt. eigenvalues -- 3.65239 3.65714 3.66070 3.66531 3.67859 Alpha virt. eigenvalues -- 3.68196 3.68511 3.69231 3.69688 3.70077 Alpha virt. eigenvalues -- 3.70471 3.71077 3.71501 3.72015 3.72315 Alpha virt. eigenvalues -- 3.72824 3.73032 3.73892 3.74116 3.74389 Alpha virt. eigenvalues -- 3.75026 3.75258 3.75783 3.76236 3.77545 Alpha virt. eigenvalues -- 3.77807 3.78172 3.78820 3.79427 3.81189 Alpha virt. eigenvalues -- 3.81834 3.82222 3.83647 3.84512 3.84723 Alpha virt. eigenvalues -- 3.85518 3.86017 3.86421 3.86690 3.87140 Alpha virt. eigenvalues -- 3.87924 3.88359 3.88866 3.89810 3.90348 Alpha virt. eigenvalues -- 3.92747 3.93905 3.95091 3.96305 3.97801 Alpha virt. eigenvalues -- 3.99945 4.00720 4.00797 4.01134 4.01784 Alpha virt. eigenvalues -- 4.02793 4.02950 4.04225 4.05615 4.05768 Alpha virt. eigenvalues -- 4.06284 4.07432 4.09310 4.09654 4.10042 Alpha virt. eigenvalues -- 4.10360 4.10606 4.10934 4.11330 4.11492 Alpha virt. eigenvalues -- 4.11902 4.12343 4.12535 4.12631 4.13044 Alpha virt. eigenvalues -- 4.13630 4.14226 4.15826 4.15862 4.16521 Alpha virt. eigenvalues -- 4.17150 4.17954 4.19252 4.20120 4.20628 Alpha virt. eigenvalues -- 4.20920 4.21153 4.21626 4.23454 4.25342 Alpha virt. eigenvalues -- 4.26276 4.26633 4.27298 4.28041 4.28664 Alpha virt. eigenvalues -- 4.29370 4.29948 4.32185 4.41420 4.42320 Alpha virt. eigenvalues -- 4.44073 4.44397 4.51287 4.51675 4.51903 Alpha virt. eigenvalues -- 4.52317 4.60723 4.61220 4.61766 4.63124 Alpha virt. eigenvalues -- 4.76169 4.76860 4.77268 4.77743 4.77890 Alpha virt. eigenvalues -- 4.78615 4.78758 4.80362 5.17086 5.17182 Alpha virt. eigenvalues -- 5.18128 5.18520 5.53326 7.24484 7.30078 Alpha virt. eigenvalues -- 11.21611 11.22982 11.35102 13.93219 13.96557 Alpha virt. eigenvalues -- 14.09887 14.13499 14.25738 14.26728 23.40144 Alpha virt. eigenvalues -- 23.40637 23.42305 23.42800 23.75366 23.76012 Alpha virt. eigenvalues -- 23.76210 23.76363 23.76578 23.76923 23.77717 Alpha virt. eigenvalues -- 23.78271 23.83641 23.83988 23.84769 23.85523 Alpha virt. eigenvalues -- 23.93083 23.93676 23.94494 23.95323 23.97298 Alpha virt. eigenvalues -- 23.97959 23.99229 24.00047 24.00699 24.01067 Alpha virt. eigenvalues -- 24.01115 24.01634 24.02351 24.02722 24.03192 Alpha virt. eigenvalues -- 24.03547 24.11687 24.11780 24.12268 24.13335 Alpha virt. eigenvalues -- 140.67573 163.10278 163.17531 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.123775 2 P 0.000000 3 Si 0.000000 4 C -0.280258 5 C 0.133251 6 C -0.188367 7 H 0.025349 8 C 0.152847 9 C -0.174726 10 H 0.024315 11 C 0.148886 12 C -0.279026 13 H 0.118457 14 H 0.071393 15 H 0.114035 16 C -0.261246 17 H 0.085110 18 H 0.100067 19 H 0.098767 20 C -0.276758 21 H 0.081743 22 H 0.114238 23 H 0.108088 24 C -0.149832 25 C 0.087879 26 C -0.180747 27 H 0.025860 28 C 0.138791 29 C -0.161244 30 H 0.028738 31 C 0.091828 32 C -0.271902 33 H 0.124063 34 H 0.072611 35 H 0.111109 36 C -0.249918 37 H 0.095488 38 H 0.086415 39 H 0.097683 40 C -0.283028 41 H 0.113903 42 H 0.076654 43 H 0.107645 44 C 0.000000 45 C 0.000000 46 C 0.000000 47 H 0.000000 48 C 0.000000 49 C 0.000000 50 H 0.000000 51 C 0.000000 52 C 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 C 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 60 C 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 C 0.000000 65 C 0.000000 66 C 0.000000 67 H 0.000000 68 C 0.000000 69 C 0.000000 70 H 0.000000 71 C 0.000000 72 C 0.000000 73 H 0.000000 74 H 0.000000 75 H 0.000000 76 C 0.000000 77 H 0.000000 78 H 0.000000 79 H 0.000000 80 C 0.000000 81 H 0.000000 82 H 0.000000 83 H 0.000000 84 P 0.000000 85 P 0.113632 86 Si 0.066336 87 C 0.000000 88 C 0.000000 89 C 0.000000 90 H 0.000000 91 C 0.000000 92 C 0.000000 93 H 0.000000 94 C 0.000000 95 C 0.000000 96 H 0.000000 97 H 0.000000 98 H 0.000000 99 C 0.000000 100 H 0.000000 101 H 0.000000 102 H 0.000000 103 C 0.000000 104 H 0.000000 105 H 0.000000 106 H 0.000000 107 C 0.000000 108 C 0.000000 109 H 0.000000 110 C 0.000000 111 C 0.000000 112 H 0.000000 113 C 0.000000 114 C 0.000000 115 H 0.000000 116 H 0.000000 117 H 0.000000 118 C 0.000000 119 H 0.000000 120 H 0.000000 121 H 0.000000 122 C -0.292559 123 C 0.146278 124 C -0.167719 125 H 0.026774 126 C 0.139774 127 C -0.170615 128 H 0.026915 129 C 0.139556 130 C -0.314131 131 H 0.120072 132 H 0.080611 133 H 0.124564 134 C -0.252059 135 H 0.099071 136 H 0.091699 137 H 0.088097 138 C -0.271230 139 H 0.121560 140 H 0.072658 141 H 0.110351 142 C -0.280557 143 C 0.106453 144 C -0.185426 145 H 0.019862 146 C 0.161478 147 C -0.167638 148 H 0.020984 149 C 0.124446 150 C -0.245495 151 H 0.102291 152 H 0.073968 153 H 0.111119 154 C -0.267024 155 H 0.085651 156 H 0.114852 157 H 0.084499 158 C -0.255238 159 H 0.112724 160 H 0.073794 161 H 0.107687 162 C 0.000000 163 H 0.000000 164 H 0.000000 165 H 0.000000 166 C 0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.123775 2 P 0.000000 3 Si 0.000000 4 C -0.280258 5 C 0.133251 6 C -0.163018 8 C 0.152847 9 C -0.150411 11 C 0.148886 12 C 0.024860 16 C 0.022699 20 C 0.027311 24 C -0.149832 25 C 0.087879 26 C -0.154887 28 C 0.138791 29 C -0.132506 31 C 0.091828 32 C 0.035881 36 C 0.029667 40 C 0.015174 44 C 0.000000 45 C 0.000000 46 C 0.000000 48 C 0.000000 49 C 0.000000 51 C 0.000000 52 C 0.000000 56 C 0.000000 60 C 0.000000 64 C 0.000000 65 C 0.000000 66 C 0.000000 68 C 0.000000 69 C 0.000000 71 C 0.000000 72 C 0.000000 76 C 0.000000 80 C 0.000000 84 P 0.000000 85 P 0.113632 86 Si 0.066336 87 C 0.000000 88 C 0.000000 89 C 0.000000 91 C 0.000000 92 C 0.000000 94 C 0.000000 95 C 0.000000 99 C 0.000000 103 C 0.000000 107 C 0.000000 108 C 0.000000 110 C 0.000000 111 C 0.000000 113 C 0.000000 114 C 0.000000 118 C 0.000000 122 C -0.292559 123 C 0.146278 124 C -0.140945 126 C 0.139774 127 C -0.143700 129 C 0.139556 130 C 0.011116 134 C 0.026807 138 C 0.033339 142 C -0.280557 143 C 0.106453 144 C -0.165563 146 C 0.161478 147 C -0.146654 149 C 0.124446 150 C 0.041882 154 C 0.017979 158 C 0.038966 162 C 0.000000 166 C 0.000000 Mulliken charges condensed to fragments: 1 0.000000 2 -0.000000 Electronic spatial extent (au): = 31975.7940 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2386 Y= -1.6612 Z= -0.7812 Tot= 2.8951 Quadrupole moment (field-independent basis, Debye-Ang): XX= -242.2909 YY= -242.1760 ZZ= -241.8546 XY= -3.4336 XZ= 5.3360 YZ= -3.4093 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1837 YY= -0.0688 ZZ= 0.2525 XY= -3.4336 XZ= 5.3360 YZ= -3.4093 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2074.2073 YYY= 271.1604 ZZZ= 636.5176 XYY= -703.4559 XXY= 20.4504 XXZ= 238.6148 XZZ= -710.6423 YZZ= 85.5986 YYZ= 182.9137 XYZ= -16.6205 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20049.7503 YYYY= -16266.7141 ZZZZ= -6755.5361 XXXY= -540.3354 XXXZ= 76.1188 YYYX= 271.4501 YYYZ= -133.1629 ZZZX= 108.1391 ZZZY= -29.8989 XXYY= -6065.2626 XXZZ= -4508.6384 YYZZ= -3805.6377 XXYZ= 15.5965 YYXZ= -2.4511 ZZXY= 11.0330 N-N= 5.227678561863D+03 E-N=-1.601477548429D+04 KE= 2.362555932235D+03 CPIOFr: IOpCl= 0 IRwI=-1 IRwCP= 731 ICalc= 4 LCPTot= 8575252 Len1MO= 22515276 IndFrg= 121151632 CPIOFr: IOpCl= 0 IRwI=-2 IRwCP= 731 ICalc= 0 LCPTot= 8575252 Len1MO= 22515276 IndFrg= 31090528 Counterpoise corrected energy = -4739.916742619433 BSSE energy = 0.006678509035 sum of monomers = -4739.795877911773 complexation energy = -80.03 kcal/mole (raw) complexation energy = -75.84 kcal/mole (corrected) 1\1\ RAL UV 2000-SLATER\SP\RB97D\6-311G(2d,p)/Auto\C72H88P4Si2\KJI\17- Oct-2016\0\\# b97d/6-311g(2d,p)/auto counterpoise=2\\si=si_minor_6311g counter\\0,1\P,0,2.117249,-1.581284,-1.407958\P,0,-2.106223,-1.970126, -0.108663\Si,0,-1.024664,-0.065129,0.369576\C,0,3.541499,-2.37414,-0.5 16528\C,0,4.450604,-3.022507,-1.407719\C,0,5.63032,-3.578881,-0.910168 \H,0,6.306598,-4.076567,-1.606457\C,0,5.97237,-3.505727,0.444864\C,0,5 .077066,-2.873265,1.301976\H,0,5.316588,-2.807404,2.363834\C,0,3.86264 8,-2.321453,0.861124\C,0,4.187378,-3.142914,-2.897046\H,0,3.239554,-3. 658552,-3.102406\H,0,4.996391,-3.704677,-3.380431\H,0,4.119314,-2.1518 93,-3.367666\C,0,7.267297,-4.100494,0.948548\H,0,7.365476,-3.975329,2. 034127\H,0,8.134504,-3.623009,0.469537\H,0,7.323072,-5.1748,0.721126\C ,0,2.970543,-1.775742,1.949773\H,0,2.205209,-1.089334,1.578598\H,0,3.5 71493,-1.244954,2.694759\H,0,2.4539,-2.602516,2.458108\C,0,0.878808,-2 .899483,-1.801212\C,0,0.243658,-2.807646,-3.069768\C,0,-0.606842,-3.83 4813,-3.487299\H,0,-1.089847,-3.749561,-4.461318\C,0,-0.862539,-4.9571 21,-2.692088\C,0,-0.268722,-5.010717,-1.431151\H,0,-0.501292,-5.843184 ,-0.767514\C,0,0.582868,-4.002063,-0.962373\C,0,0.417169,-1.607363,-3. 974333\H,0,0.034302,-0.698083,-3.491157\H,0,-0.128749,-1.751805,-4.914 755\H,0,1.475411,-1.420452,-4.201744\C,0,-1.768222,-6.063219,-3.181381 \H,0,-2.682877,-5.655618,-3.633781\H,0,-2.057522,-6.729314,-2.359346\H ,0,-1.267411,-6.671271,-3.949842\C,0,1.093941,-4.113494,0.451389\H,0,2 .154199,-4.395179,0.484892\H,0,0.508631,-4.852275,1.009821\H,0,1.00068 4,-3.151997,0.96368\C,0,-2.219998,-3.219733,1.261708\C,0,-1.5695,-3.17 3736,2.521006\C,0,-1.602604,-4.303028,3.352265\H,0,-1.096844,-4.251087 ,4.317282\C,0,-2.265278,-5.479186,2.999055\C,0,-2.9289,-5.500744,1.769 766\H,0,-3.475082,-6.397239,1.472964\C,0,-2.91721,-4.40807,0.896038\C, 0,-0.84851,-1.957356,3.050413\H,0,0.047304,-1.716884,2.463888\H,0,-0.5 36217,-2.121946,4.089606\H,0,-1.488237,-1.066031,3.028294\C,0,-2.25411 2,-6.690118,3.903812\H,0,-1.455301,-7.390619,3.615294\H,0,-3.204856,-7 .236448,3.846644\H,0,-2.079981,-6.40242,4.948642\C,0,-3.670296,-4.5431 22,-0.410051\H,0,-4.537311,-3.870434,-0.447191\H,0,-4.022993,-5.573135 ,-0.542449\H,0,-3.02709,-4.28482,-1.261504\C,0,-3.835232,-1.335149,-0. 386068\C,0,-4.2324,-1.185489,-1.740765\C,0,-5.504258,-0.680513,-2.0307 71\H,0,-5.793552,-0.559788,-3.075619\C,0,-6.406836,-0.321807,-1.026263 \C,0,-6.015121,-0.508971,0.300584\H,0,-6.704756,-0.239793,1.100867\C,0 ,-4.753993,-1.011281,0.644742\C,0,-3.32064,-1.537952,-2.897075\H,0,-2. 424992,-0.903298,-2.913837\H,0,-3.847989,-1.409411,-3.851284\H,0,-2.95 814,-2.570462,-2.826469\C,0,-7.744748,0.289432,-1.364245\H,0,-8.123466 ,-0.083087,-2.325239\H,0,-7.651746,1.382068,-1.441205\H,0,-8.489436,0. 073732,-0.587211\C,0,-4.436731,-1.186767,2.110571\H,0,-4.382549,-2.248 835,2.381683\H,0,-5.206285,-0.705834,2.726679\H,0,-3.468932,-0.739515, 2.360226\P,0,-2.117288,1.581345,1.407919\P,0,2.106238,1.970233,0.10867 8\Si,0,1.02469,0.065255,-0.369634\C,0,-3.541663,2.374022,0.516532\C,0, -4.450903,3.022128,1.407769\C,0,-5.630738,3.578284,0.910263\H,0,-6.307 142,4.075741,1.606593\C,0,-5.972747,3.505207,-0.444784\C,0,-5.077321,2 .872983,-1.30194\H,0,-5.316849,2.807116,-2.363797\C,0,-3.862803,2.3213 63,-0.861123\C,0,-4.187714,3.14245,2.897108\H,0,-3.239964,3.658197,3.1 02529\H,0,-4.996807,3.704072,3.380522\H,0,-4.119534,2.151402,3.36765\C ,0,-7.267685,4.099973,-0.948455\H,0,-7.366825,3.972981,-2.033737\H,0,- 8.134827,3.623975,-0.46787\H,0,-7.32249,5.174738,-0.722931\C,0,-2.9706 1,1.775882,-1.949818\H,0,-2.205104,1.08963,-1.578701\H,0,-3.571471,1.2 44996,-2.694808\H,0,-2.454179,2.602799,-2.458136\C,0,-0.878913,2.89964 ,1.801093\C,0,0.606793,3.835048,3.487089\H,0,1.089836,3.749836,4.46109 1\C,0,0.862452,4.957326,2.691834\C,0,0.268595,5.010867,1.430909\H,0,0. 501145,5.843304,0.767228\C,0,-0.583008,4.002198,0.962204\C,0,1.768053, 6.063513,3.181075\H,0,2.682174,5.655989,3.634609\H,0,2.058265,6.728897 ,2.358785\H,0,1.266734,6.672326,3.948607\C,0,-1.094132,4.113566,-0.451 543\H,0,-2.154441,4.395051,-0.485013\H,0,-0.50898,4.852471,-1.009977\H ,0,-1.000717,3.152097,-0.963864\C,0,2.22019,3.21981,-1.261706\C,0,1.56 9746,3.173851,-2.521005\C,0,1.603051,4.303128,-3.352324\H,0,1.097323,4 .251235,-4.317358\C,0,2.265887,5.479178,-2.999159\C,0,2.929406,5.50072 4,-1.769784\H,0,3.475679,6.397161,-1.472963\C,0,2.917504,4.408113,-0.8 96022\C,0,0.848602,1.957565,-3.050418\H,0,-0.047224,1.717169,-2.46388\ H,0,0.536309,2.122208,-4.089603\H,0,1.488236,1.06617,-3.028337\C,0,2.2 55261,6.69004,-3.904014\H,0,1.46047,7.393652,-3.61201\H,0,3.208319,7.2 328,-3.851126\H,0,2.075495,6.402868,-4.948021\C,0,3.67047,4.543127,0.4 10139\H,0,4.537431,3.870375,0.447374\H,0,4.023237,5.573113,0.542553\H, 0,3.027166,4.284888,1.261536\C,0,3.835214,1.335194,0.386186\C,0,4.2323 29,1.185558,1.740909\C,0,5.504151,0.680557,2.030982\H,0,5.793391,0.559 844,3.075847\C,0,6.406756,0.321782,1.026512\C,0,6.015105,0.508923,-0.3 00348\H,0,6.70476,0.239681,-1.100593\C,0,4.753998,1.011271,-0.644576\C ,0,3.320524,1.538079,2.897165\H,0,2.424824,0.9035,2.913874\H,0,3.84780 7,1.409505,3.851404\H,0,2.958114,2.57062,2.826532\C,0,7.744601,-0.2895 29,1.364622\H,0,8.124095,0.084322,2.324798\H,0,7.651147,-1.382,1.44338 4\H,0,8.488905,-0.075391,0.586794\C,0,4.43682,1.186729,-2.110427\H,0,4 .382794,2.248796,-2.381583\H,0,5.206338,0.705666,-2.726479\H,0,3.46897 4,0.739601,-2.360115\C,0,-0.42025756,1.58614621,3.99041373\H,0,-1.4611 0164,1.43554064,4.18754709\H,0,-0.01861829,0.71763523,3.51158748\H,0,0 .09628602,1.75641143,4.91187587\C,0,-0.243717,2.807858,3.069624\\Versi on=ES64L-G09RevE.01\State=1-A\HF=-2369.8988042\RMSD=3.885e-09\Dipole=0 .0008728,0.0032472,0.0101486\Quadrupole=1.983417,-2.3626544,0.3792374, -3.8826087,8.0224872,-2.9870141\PG=C01 [X(C72H88P4Si2)]\\@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 15 hours 36 minutes 5.5 seconds. File lengths (MBytes): RWF= 5066 Int= 0 D2E= 0 Chk= 1463 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 17 12:06:28 2016.