Entering Gaussian System, Link 0=g09 Input=Fe_NH36_2+.gjf Output=Fe_NH36_2+.log Initial command: /Users/lordri/gaussian/g09/l1.exe /Users/lordri/Documents/00_Teaching/F16_CHM273/Unit3/Gau-12253.inp -scrdir=/Users/lordri/Documents/00_Teaching/F16_CHM273/Unit3/ Entering Link 1 = /Users/lordri/gaussian/g09/l1.exe PID= 12254. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32M-G09RevC.01 23-Sep-2011 9-Nov-2016 ****************************************** %chk=Fe_NH36_2+.chk -------------------------------------------------------- # lsda/6-31g geom=connectivity gfinput iop(6/7=3) nosymm -------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,24=10,25=1,30=1,74=205/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Charge = 2 Multiplicity = 1 Symbolic Z-Matrix: Fe 0.63923 1.98774 0. H -0.08214 4.27441 0.70521 H 1.61064 4.27441 0.27212 H 0.38919 4.27441 -0.97733 H -0.25338 2.45778 2.28667 H 0.67847 0.9797 2.28667 H 1.4926 2.52574 2.28667 H 2.9259 1.00921 0.24528 H 2.9259 2.26459 -0.97007 H 2.9259 2.68942 0.7248 H -0.33761 -0.29893 0.25193 H 0.90947 -0.29893 -0.97194 H 1.34583 -0.29893 0.72 H -1.64744 1.82714 -0.99594 H -1.64744 1.20553 0.63706 H -1.64744 2.93055 0.35888 H 1.61742 1.74109 -2.28667 H -0.06347 1.26393 -2.28667 H 0.36374 2.9582 -2.28667 N 0.63923 3.91774 0. N 0.63923 1.98774 -1.93 N 2.56923 1.98774 0. N 0.63923 1.98774 1.93 N -1.29077 1.98774 0. N 0.63923 0.05774 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.639229 1.987741 0.000000 2 1 0 -0.082139 4.274407 0.705206 3 1 0 1.610641 4.274407 0.272120 4 1 0 0.389187 4.274408 -0.977327 5 1 0 -0.253381 2.457779 2.286666 6 1 0 0.678470 0.979698 2.286666 7 1 0 1.492599 2.525745 2.286667 8 1 0 2.925896 1.009207 0.245279 9 1 0 2.925896 2.264590 -0.970074 10 1 0 2.925896 2.689425 0.724795 11 1 0 -0.337612 -0.298926 0.251932 12 1 0 0.909471 -0.298926 -0.971936 13 1 0 1.345829 -0.298926 0.720004 14 1 0 -1.647437 1.827138 -0.995940 15 1 0 -1.647437 1.205533 0.637056 16 1 0 -1.647437 2.930551 0.358884 17 1 0 1.617419 1.741095 -2.286666 18 1 0 -0.063467 1.263927 -2.286666 19 1 0 0.363736 2.958201 -2.286667 20 7 0 0.639229 3.917741 0.000000 21 7 0 0.639229 1.987741 -1.930000 22 7 0 2.569229 1.987741 0.000000 23 7 0 0.639229 1.987741 1.930000 24 7 0 -1.290771 1.987741 0.000000 25 7 0 0.639229 0.057741 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 H 2.499306 0.000000 3 H 2.499306 1.747303 0.000000 4 H 2.499307 1.747303 1.747303 0.000000 5 H 2.499306 2.414638 3.291369 3.790341 0.000000 6 H 2.499306 3.732914 3.972712 4.646767 1.747303 7 H 2.499307 2.835250 2.670234 3.863806 1.747303 8 H 2.499306 4.463333 3.520248 4.311750 4.046409 9 H 2.499306 3.986754 2.704128 3.236404 4.555379 10 H 2.499307 3.400122 2.108787 3.441552 3.549775 11 H 2.499306 4.602836 4.971063 4.791105 3.427340 12 H 2.499306 4.971063 4.791105 4.602836 4.423814 13 H 2.499307 4.791105 4.602836 4.971064 3.551243 14 H 2.499306 3.366479 4.267572 3.183914 3.621685 15 H 2.499306 3.445691 4.490683 4.021450 2.496543 16 H 2.499307 2.091900 3.525415 2.781951 2.425542 17 H 2.499306 4.272876 3.600709 3.104931 4.992885 18 H 2.499306 4.244366 4.291039 3.313949 4.730404 19 H 2.499307 3.298865 3.136010 1.856723 4.641835 20 N 1.930000 1.070000 1.070000 1.070000 2.856061 21 N 1.930000 3.562798 3.319912 2.489770 4.335662 22 N 1.930000 3.571543 2.494351 3.307053 3.662910 23 N 1.930000 2.692459 2.986812 3.707279 1.070000 24 N 1.930000 2.680848 3.704198 3.001045 2.554595 25 N 1.930000 4.335662 4.335662 4.335662 3.433042 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 3.036290 2.919159 0.000000 9 H 4.160316 3.567759 1.747303 0.000000 10 H 3.227001 2.126164 1.747303 1.747303 0.000000 11 H 2.609108 3.933012 3.515927 4.326129 4.450205 12 H 3.508095 4.351700 2.694215 3.261531 3.984358 13 H 2.129479 3.233379 2.105513 3.453199 3.380366 14 H 4.111386 4.596018 4.808847 4.594280 4.961839 15 H 2.860430 3.784707 4.594280 4.961838 4.808847 16 H 3.596111 3.706757 4.961839 4.808847 4.594281 17 H 4.730404 4.641835 2.942536 1.928620 3.417652 18 H 4.641835 4.992885 3.925802 3.416289 4.476298 19 H 4.992885 4.730405 4.095605 2.962967 3.963055 20 N 3.723235 2.809758 3.707907 2.983755 2.694983 21 N 4.335662 4.335662 3.304271 2.495385 3.573394 22 N 3.133682 2.584071 1.070000 1.070000 1.070000 23 N 1.070000 1.070000 3.004107 3.703501 2.678381 24 N 3.181650 3.642176 4.335662 4.335662 4.335662 25 N 2.465844 3.471042 2.488834 3.322660 3.560890 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 H 2.791590 3.325433 4.052685 0.000000 15 H 2.031590 3.374911 3.351107 1.747303 0.000000 16 H 3.486632 4.328785 4.418096 1.747303 1.747303 17 H 3.798462 2.528120 3.643557 3.511789 4.415231 18 H 2.993684 2.262219 3.669971 2.119468 3.325736 19 H 4.188704 3.554605 4.540204 2.643879 3.957880 20 N 4.335662 4.335662 4.335662 3.254437 3.604269 21 N 3.308155 2.493945 3.570805 2.475299 3.525687 22 N 3.707026 2.988026 2.691460 4.335662 4.335662 23 N 2.999829 3.704471 2.681832 3.716956 2.740875 24 N 2.490145 3.318820 3.563553 1.070000 1.070000 25 N 1.070000 1.070000 1.070000 3.058023 2.636685 16 17 18 19 20 16 H 0.000000 17 H 4.367268 0.000000 18 H 3.505073 1.747303 0.000000 19 H 3.323330 1.747303 1.747303 0.000000 20 N 2.516384 3.305070 3.572864 2.495087 0.000000 21 N 3.369974 1.070000 1.070000 1.070000 2.729432 22 N 4.335662 2.489100 3.561438 3.321873 2.729432 23 N 2.930212 4.335662 4.335662 4.335662 2.729432 24 N 1.070000 3.707728 2.694257 2.984632 2.729432 25 N 3.689266 3.003228 2.679088 3.703702 3.860000 21 22 23 24 25 21 N 0.000000 22 N 2.729432 0.000000 23 N 3.860000 2.729432 0.000000 24 N 2.729432 3.860000 2.729432 0.000000 25 N 2.729432 2.729432 2.729432 2.729432 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry FeH18N6(2+) Framework group C1[X(FeH18N6)] Deg. of freedom 69 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7783442 1.7783442 1.7783442 Standard basis: 6-31G (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.6113262000D+05 0.1766110976D-02 0.9179342000D+04 0.1353037982D-01 0.2090857000D+04 0.6673127910D-01 0.5892479000D+03 0.2314822969D+00 0.1887543000D+03 0.4797057935D+00 0.6444629000D+02 0.3501975953D+00 SP 6 1.00 0.000000000000 0.1259980000D+04 0.2438014027D-02 0.4028018665D-02 0.2998761000D+03 0.3224048035D-01 0.3144646739D-01 0.9684917000D+02 0.1265724014D+00 0.1368316886D+00 0.3631020000D+02 -0.3139902035D-01 0.3487235710D+00 0.1472996000D+02 -0.6207593068D+00 0.4617930616D+00 0.6066075000D+01 -0.4502914050D+00 0.2043057830D+00 SP 6 1.00 0.000000000000 0.5043485000D+02 -0.3873255984D-02 -0.7017127880D-02 0.1683929000D+02 0.7196597971D-01 -0.2877659951D-01 0.7192086000D+01 0.2556590990D+00 0.6181382895D-01 0.3053420000D+01 -0.2882836988D+00 0.3954945933D+00 0.1273643000D+01 -0.7342821970D+00 0.4989058915D+00 0.5040910000D+00 -0.2049352992D+00 0.1791250969D+00 SP 3 1.00 0.000000000000 0.1950316000D+01 0.5694869031D-01 -0.4593796163D+00 0.7367210000D+00 0.2882915015D+00 0.2852139102D+00 0.1141770000D+00 -0.1138159006D+01 0.9076485323D+00 SP 1 1.00 0.000000000000 0.4114800000D-01 0.1000000000D+01 0.1000000000D+01 D 3 1.00 0.000000000000 0.2314994000D+02 0.8876935479D-01 0.6122368000D+01 0.3896319210D+00 0.1846601000D+01 0.7014816379D+00 D 1 1.00 0.000000000000 0.5043610000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 **** 21 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 **** 22 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 **** 23 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 **** 24 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 **** 25 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 **** Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 119 basis functions, 298 primitive gaussians, 119 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 723.2208728741 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.11D-02 ExpMax= 6.11D+04 ExpMxC= 9.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep J ints in memory in canonical form, NReq=26704645. EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations SCF Done: E(RS-VWN) = -1598.79928080 A.U. after 16 cycles Convg = 0.4095D-08 -V/T = 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -254.34369 -29.71696 -25.71043 -25.71020 -25.70981 Alpha occ. eigenvalues -- -14.22166 -14.22118 -14.22082 -14.22062 -14.21945 Alpha occ. eigenvalues -- -14.21933 -3.46566 -2.29623 -2.29583 -2.29510 Alpha occ. eigenvalues -- -1.14701 -1.12087 -1.12036 -1.11966 -1.11069 Alpha occ. eigenvalues -- -1.11035 -0.80865 -0.80688 -0.80432 -0.78231 Alpha occ. eigenvalues -- -0.78117 -0.78093 -0.76437 -0.76106 -0.75614 Alpha occ. eigenvalues -- -0.73562 -0.73499 -0.73441 -0.69138 -0.63246 Alpha occ. eigenvalues -- -0.63218 -0.60194 -0.60180 -0.60164 -0.40251 Alpha occ. eigenvalues -- -0.40127 -0.40038 Alpha virt. eigenvalues -- -0.37180 -0.31609 -0.31588 -0.31524 -0.30187 Alpha virt. eigenvalues -- -0.30116 -0.27408 -0.27063 -0.26588 -0.24805 Alpha virt. eigenvalues -- -0.23686 -0.21831 -0.20281 -0.19833 -0.18335 Alpha virt. eigenvalues -- -0.17351 -0.17081 -0.16611 -0.15245 -0.14330 Alpha virt. eigenvalues -- -0.09041 -0.08792 -0.07542 -0.01021 0.09451 Alpha virt. eigenvalues -- 0.19092 0.19095 0.19279 0.21795 0.22704 Alpha virt. eigenvalues -- 0.25081 0.28676 0.39448 0.40007 0.41117 Alpha virt. eigenvalues -- 0.44396 0.45044 0.46187 0.46411 0.47362 Alpha virt. eigenvalues -- 0.48104 0.48944 0.50148 0.50909 0.51110 Alpha virt. eigenvalues -- 0.54081 0.54924 0.56954 0.58473 0.59386 Alpha virt. eigenvalues -- 0.59841 0.64213 0.64402 0.65846 0.67245 Alpha virt. eigenvalues -- 0.67866 0.69490 0.71302 0.71494 0.72166 Alpha virt. eigenvalues -- 0.73656 0.75296 0.80079 0.81091 0.82068 Alpha virt. eigenvalues -- 1.04615 1.04928 1.35814 1.35870 1.36475 Alpha virt. eigenvalues -- 1.62538 1.62636 1.64174 1.65845 1.68763 Alpha virt. eigenvalues -- 1.98045 20.35582 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -254.34369 -29.71696 -25.71043 -25.71020 -25.70981 1 1 Fe 1S 0.99604 0.30311 0.00000 0.00000 0.00000 2 2S -0.01305 1.03496 0.00000 0.00000 -0.00001 3 2PX 0.00000 0.00000 -0.18517 0.93910 -0.27298 4 2PY 0.00000 0.00000 0.97227 0.20672 0.05164 5 2PZ 0.00000 0.00000 -0.10542 0.25704 0.95579 6 3S 0.01967 0.04364 0.00000 0.00000 -0.00001 7 3PX 0.00000 0.00000 -0.00181 0.00921 -0.00268 8 3PY 0.00000 0.00000 0.00953 0.00202 0.00050 9 3PZ 0.00000 0.00000 -0.00103 0.00252 0.00936 10 4S 0.00657 0.02434 -0.00005 -0.00005 -0.00039 11 4PX 0.00000 -0.00001 0.00209 -0.01046 0.00303 12 4PY 0.00000 0.00000 -0.01085 -0.00234 -0.00060 13 4PZ 0.00001 0.00003 0.00117 -0.00287 -0.01068 14 5S 0.00091 0.00298 -0.00033 -0.00023 -0.00114 15 5PX 0.00000 0.00000 -0.00018 0.00013 -0.00004 16 5PY -0.00001 -0.00001 0.00015 0.00017 -0.00014 17 5PZ 0.00000 -0.00001 -0.00031 -0.00011 0.00016 18 6XX 0.00681 0.00800 0.00001 0.00001 0.00004 19 6YY 0.00681 0.00799 0.00001 0.00000 0.00004 20 6ZZ 0.00681 0.00801 0.00001 0.00001 0.00003 21 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 22 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 7XX 0.00204 0.00701 0.00001 0.00000 0.00000 25 7YY 0.00204 0.00702 0.00002 0.00001 -0.00001 26 7ZZ 0.00204 0.00701 0.00000 0.00001 0.00005 27 7XY 0.00000 0.00000 0.00000 0.00001 0.00000 28 7XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 29 7YZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 2 H 1S -0.00004 -0.00012 -0.00022 0.00008 -0.00024 31 2S 0.00001 0.00013 0.00074 0.00024 0.00009 32 3 H 1S -0.00004 -0.00014 -0.00013 -0.00032 -0.00001 33 2S 0.00001 0.00010 0.00071 -0.00016 0.00036 34 4 H 1S -0.00004 -0.00014 -0.00028 0.00008 0.00023 35 2S 0.00001 0.00011 0.00073 0.00023 0.00066 36 5 H 1S -0.00004 -0.00013 -0.00011 0.00017 -0.00027 37 2S 0.00001 0.00011 -0.00002 0.00037 0.00066 38 6 H 1S -0.00004 -0.00014 0.00031 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0.00000 -0.00018 -0.00002 -0.00001 79 2PZ -0.00006 -0.00021 -0.00002 0.00007 0.00024 80 3S 0.00124 0.00445 0.00065 -0.00091 -0.00429 81 3PX 0.00000 0.00001 -0.00033 0.00157 -0.00046 82 3PY 0.00000 0.00001 0.00168 0.00031 0.00012 83 3PZ 0.00066 0.00243 0.00026 -0.00080 -0.00274 84 22 N 1S -0.00002 -0.00007 0.00002 -0.00009 0.00003 85 2S -0.00027 -0.00093 0.00025 -0.00095 0.00034 86 2PX 0.00006 0.00021 -0.00003 0.00022 -0.00004 87 2PY 0.00000 0.00000 -0.00018 -0.00003 -0.00001 88 2PZ 0.00000 0.00000 0.00001 -0.00004 -0.00018 89 3S 0.00124 0.00445 -0.00101 0.00408 -0.00149 90 3PX -0.00066 -0.00242 0.00046 -0.00268 0.00063 91 3PY -0.00001 -0.00002 0.00169 0.00030 0.00010 92 3PZ -0.00001 -0.00002 -0.00015 0.00040 0.00168 93 23 N 1S -0.00002 -0.00007 0.00002 -0.00002 -0.00009 94 2S -0.00027 -0.00093 0.00020 -0.00024 -0.00098 95 2PX 0.00000 0.00000 0.00002 -0.00017 0.00005 96 2PY 0.00000 0.00000 -0.00018 -0.00003 0.00000 97 2PZ 0.00006 0.00021 0.00000 0.00005 0.00019 98 3S 0.00124 0.00445 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0.00242 -0.00271 -0.00052 -0.00005 119 3PZ 0.00000 -0.00002 -0.00018 0.00048 0.00159 6 7 8 9 10 O O O O O Eigenvalues -- -14.22166 -14.22118 -14.22082 -14.22062 -14.21945 1 1 Fe 1S 0.00012 0.00012 0.00011 0.00012 0.00012 2 2S -0.00029 -0.00028 -0.00027 -0.00028 -0.00028 3 2PX -0.00001 0.00001 -0.00013 0.00012 0.00000 4 2PY -0.00013 0.00001 0.00001 -0.00001 -0.00001 5 2PZ -0.00001 -0.00013 -0.00001 -0.00001 0.00012 6 3S -0.00111 -0.00108 -0.00103 -0.00107 -0.00109 7 3PX -0.00004 0.00002 -0.00144 0.00139 -0.00001 8 3PY -0.00144 0.00005 0.00005 -0.00002 -0.00002 9 3PZ -0.00007 -0.00143 -0.00001 -0.00002 0.00140 10 4S -0.01874 -0.01823 -0.01737 -0.01793 -0.01835 11 4PX -0.00020 0.00013 -0.00484 0.00467 -0.00003 12 4PY -0.00486 0.00025 0.00022 -0.00013 -0.00017 13 4PZ -0.00029 -0.00484 -0.00013 -0.00013 0.00472 14 5S -0.00415 -0.00391 -0.00344 -0.00319 -0.00326 15 5PX -0.00046 0.00044 0.00290 -0.00270 0.00024 16 5PY 0.00302 0.00088 0.00008 -0.00054 -0.00023 17 5PZ -0.00026 0.00302 -0.00058 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-0.20976 -0.21162 0.01976 41 2S 0.05290 -0.05047 0.05912 0.01680 42 8 H 1S 0.20468 0.06320 -0.24646 0.02042 43 2S 0.09385 -0.07322 0.06146 0.01684 44 9 H 1S 0.21476 0.06443 -0.26904 0.02198 45 2S 0.06033 0.10745 0.09480 0.01129 46 10 H 1S 0.21388 0.07066 -0.25806 0.02139 47 2S 0.00840 -0.03657 0.14512 0.00408 48 11 H 1S 0.00967 -0.18072 -0.25373 0.02128 49 2S -0.16093 -0.02202 0.06636 0.01551 50 12 H 1S 0.01923 -0.16215 -0.24371 0.02024 51 2S 0.00841 0.10261 0.04641 0.01703 52 13 H 1S 0.04321 -0.18719 -0.26244 0.02193 53 2S -0.04934 0.00949 0.11284 0.00807 54 14 H 1S -0.23934 -0.05910 -0.24703 0.02091 55 2S -0.08722 0.15974 0.05539 0.01630 56 15 H 1S -0.26053 -0.04969 -0.23760 0.02054 57 2S -0.03435 -0.00332 0.06848 0.01480 58 16 H 1S -0.25116 -0.05532 -0.24587 0.02118 59 2S -0.10964 0.13945 0.09113 0.01177 60 17 H 1S 0.03610 0.13857 -0.28905 0.02249 61 2S 0.13812 0.06729 0.13361 0.00720 62 18 H 1S 0.00282 0.13252 -0.26984 0.02120 63 2S 0.00844 0.00699 0.12695 0.00759 64 19 H 1S -0.00681 0.14857 -0.28871 0.02243 65 2S 0.02552 0.11631 0.14418 0.00639 66 20 N 1S -0.01215 0.02212 -0.06544 0.00976 67 2S -0.31415 0.75180 -1.00091 0.10691 68 2PX -0.01527 -0.00143 0.00303 -0.00018 69 2PY 0.07468 -0.15888 0.02916 -0.00614 70 2PZ 0.00983 0.01450 -0.00048 0.00001 71 3S 0.73303 -1.77015 3.53477 -0.50244 72 3PX -0.22783 -0.08395 0.01127 -0.00079 73 3PY -0.38526 0.59922 -1.48305 0.24926 74 3PZ -0.07072 0.15083 -0.04336 0.00149 75 21 N 1S 0.00329 0.01809 -0.06998 0.00988 76 2S -0.01898 0.69414 -1.13855 0.10905 77 2PX 0.00544 -0.00234 0.00240 -0.00018 78 2PY -0.00136 0.00167 0.00272 -0.00018 79 2PZ -0.04141 0.17271 -0.07239 0.00726 80 3S 0.05823 -1.62460 3.85884 -0.50638 81 3PX -0.29960 -0.07734 0.00904 -0.00021 82 3PY 0.08661 -0.20229 -0.00750 0.00039 83 3PZ 0.12185 -0.59911 1.66822 -0.25553 84 22 N 1S 0.03064 0.00842 -0.06687 0.00981 85 2S 1.06311 0.28796 -1.04620 0.10774 86 2PX -0.23604 -0.07014 0.04042 -0.00638 87 2PY -0.00044 -0.00792 0.00012 -0.00020 88 2PZ -0.00741 -0.00137 0.00413 -0.00047 89 3S -2.58358 -0.60652 3.64921 -0.50477 90 3PX 0.97197 0.24230 -1.53292 0.25077 91 3PY 0.08225 -0.17852 -0.01850 0.00278 92 3PZ -0.00351 0.20577 -0.05674 0.00371 93 23 N 1S 0.01067 -0.03426 -0.06182 0.00978 94 2S 0.22308 -0.97285 -0.91376 0.10722 95 2PX -0.01463 -0.00130 -0.00007 0.00004 96 2PY -0.00108 -0.00801 0.00028 -0.00009 97 2PZ -0.02880 0.15139 -0.00328 -0.00491 98 3S -0.49472 2.46326 3.34271 -0.50708 99 3PX -0.23306 -0.08235 0.00468 -0.00013 100 3PY 0.08029 -0.18322 -0.02194 0.00190 101 3PZ 0.17546 -0.78364 -1.34513 0.24283 102 24 N 1S -0.03855 -0.00916 -0.06545 0.00983 103 2S -1.18717 -0.29322 -1.01198 0.10812 104 2PX -0.22758 -0.08999 -0.02567 0.00588 105 2PY 0.00071 -0.00431 0.00736 -0.00062 106 2PZ -0.00791 0.00781 -0.00424 0.00033 107 3S 2.89877 0.75684 3.57392 -0.50732 108 3PX 1.03342 0.46087 1.47026 -0.24803 109 3PY 0.07895 -0.18789 -0.01921 0.00210 110 3PZ -0.01288 0.17410 -0.03759 0.00105 111 25 N 1S 0.00245 -0.02756 -0.06701 0.00988 112 2S 0.17488 -0.83304 -1.05927 0.10901 113 2PX -0.00124 0.00042 -0.00270 0.00008 114 2PY 0.07472 -0.18299 -0.03962 0.00633 115 2PZ -0.00949 -0.00710 -0.00518 0.00037 116 3S -0.40222 2.07078 3.68589 -0.50910 117 3PX -0.28221 -0.08982 0.00485 0.00070 118 3PY -0.27988 0.87291 1.53017 -0.25031 119 3PZ 0.00499 0.22034 -0.03283 0.00117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Fe 24.228919 0.000406 -0.006299 -0.016464 -0.002328 -0.007200 2 H 0.000406 0.446727 -0.041575 -0.035433 0.001055 -0.000611 3 H -0.006299 -0.041575 0.438124 -0.030817 0.000511 -0.000139 4 H -0.016464 -0.035433 -0.030817 0.476999 -0.000414 0.000122 5 H -0.002328 0.001055 0.000511 -0.000414 0.433225 -0.034272 6 H -0.007200 -0.000611 -0.000139 0.000122 -0.034272 0.448839 7 H -0.001801 0.002750 -0.000257 -0.000452 -0.037420 -0.032977 8 H -0.003698 0.000133 -0.001615 -0.000006 -0.000076 -0.000504 9 H -0.014569 -0.000167 0.002191 -0.000632 0.000124 -0.000117 10 H -0.004757 -0.001454 0.017208 0.000136 -0.001060 0.000747 11 H -0.003208 -0.000116 0.000043 0.000005 -0.000405 0.001952 12 H -0.008067 0.000034 -0.000007 -0.000131 0.000024 -0.001612 13 H -0.006972 0.000011 -0.000116 0.000048 -0.000141 0.017109 14 H -0.010449 0.000201 0.000004 -0.000490 -0.001168 -0.000007 15 H -0.002307 -0.001341 0.000134 -0.000233 0.006711 -0.001984 16 H -0.005241 0.015842 -0.001611 0.002397 0.003071 0.000264 17 H -0.010298 -0.000089 0.000363 -0.000873 0.000043 -0.000027 18 H -0.006633 0.000223 -0.000105 -0.002008 -0.000031 -0.000078 19 H -0.009977 -0.001843 -0.000286 0.039893 -0.000076 0.000050 20 N 0.139935 0.253133 0.255438 0.224795 -0.002169 0.001884 21 N 0.140860 0.001725 0.000121 -0.016856 0.000089 0.000100 22 N 0.137806 0.001800 -0.012506 0.000791 0.001848 -0.001083 23 N 0.136947 -0.004551 -0.001578 0.001956 0.256614 0.242134 24 N 0.135971 -0.007317 0.001989 -0.001756 -0.009656 0.000593 25 N 0.135125 0.000106 0.000120 0.000110 0.000893 -0.013024 7 8 9 10 11 12 1 Fe -0.001801 -0.003698 -0.014569 -0.004757 -0.003208 -0.008067 2 H 0.002750 0.000133 -0.000167 -0.001454 -0.000116 0.000034 3 H -0.000257 -0.001615 0.002191 0.017208 0.000043 -0.000007 4 H -0.000452 -0.000006 -0.000632 0.000136 0.000005 -0.000131 5 H -0.037420 -0.000076 0.000124 -0.001060 -0.000405 0.000024 6 H -0.032977 -0.000504 -0.000117 0.000747 0.001952 -0.001612 7 H 0.436863 0.001020 -0.001292 0.012053 -0.000009 0.000103 8 H 0.001020 0.431436 -0.029956 -0.040898 -0.001620 0.002241 9 H -0.001292 -0.029956 0.455520 -0.037399 -0.000014 -0.000151 10 H 0.012053 -0.040898 -0.037399 0.466036 0.000157 -0.000174 11 H -0.000009 -0.001620 -0.000014 0.000157 0.442645 -0.032032 12 H 0.000103 0.002241 -0.000151 -0.000174 -0.032032 0.415771 13 H -0.001673 0.015452 0.000037 -0.001612 -0.038462 -0.034869 14 H 0.000092 0.000000 -0.000139 0.000039 0.001758 0.000133 15 H -0.000377 -0.000117 0.000039 0.000017 0.019004 -0.000088 16 H -0.000376 0.000041 0.000010 -0.000132 -0.001758 -0.000007 17 H -0.000092 -0.001834 0.033177 -0.001219 0.000028 0.000113 18 H 0.000039 0.000305 -0.001343 -0.000022 -0.002105 0.012160 19 H -0.000025 -0.000101 -0.002398 0.000311 0.000135 -0.001480 20 N -0.004485 0.001936 -0.001209 -0.007766 0.000135 0.000112 21 N 0.000086 0.000980 -0.014834 0.001429 0.001216 -0.011532 22 N -0.008198 0.255870 0.239703 0.243438 0.001968 -0.002073 23 N 0.252513 -0.001351 0.001985 -0.006158 -0.001478 0.001899 24 N 0.001656 0.000129 0.000108 0.000127 -0.012632 0.000242 25 N 0.001529 -0.012200 0.000387 0.001892 0.248277 0.262542 13 14 15 16 17 18 1 Fe -0.006972 -0.010449 -0.002307 -0.005241 -0.010298 -0.006633 2 H 0.000011 0.000201 -0.001341 0.015842 -0.000089 0.000223 3 H -0.000116 0.000004 0.000134 -0.001611 0.000363 -0.000105 4 H 0.000048 -0.000490 -0.000233 0.002397 -0.000873 -0.002008 5 H -0.000141 -0.001168 0.006711 0.003071 0.000043 -0.000031 6 H 0.017109 -0.000007 -0.001984 0.000264 -0.000027 -0.000078 7 H -0.001673 0.000092 -0.000377 -0.000376 -0.000092 0.000039 8 H 0.015452 0.000000 -0.000117 0.000041 -0.001834 0.000305 9 H 0.000037 -0.000139 0.000039 0.000010 0.033177 -0.001343 10 H -0.001612 0.000039 0.000017 -0.000132 -0.001219 -0.000022 11 H -0.038462 0.001758 0.019004 -0.001758 0.000028 -0.002105 12 H -0.034869 0.000133 -0.000088 -0.000007 0.000113 0.012160 13 H 0.466799 -0.000210 -0.001736 0.000172 -0.000061 -0.000451 14 H -0.000210 0.437538 -0.032939 -0.034491 -0.001707 0.014065 15 H -0.001736 -0.032939 0.451647 -0.039213 0.000141 -0.001311 16 H 0.000172 -0.034491 -0.039213 0.445701 0.000007 0.000037 17 H -0.000061 -0.001707 0.000141 0.000007 0.450566 -0.037697 18 H -0.000451 0.014065 -0.001311 0.000037 -0.037697 0.440573 19 H 0.000068 0.002307 -0.000176 -0.000305 -0.032660 -0.037248 20 N 0.000120 0.000412 0.001895 -0.011493 0.000471 0.001783 21 N 0.001412 -0.012294 0.001649 0.000492 0.245244 0.255129 22 N -0.006763 0.000118 0.000098 0.000129 -0.014983 0.001427 23 N -0.007287 0.001897 -0.004543 -0.002471 0.000140 0.000119 24 N 0.001979 0.251563 0.242571 0.252218 0.001949 -0.005902 25 N 0.236416 -0.002007 -0.008144 0.002039 -0.000260 -0.006702 19 20 21 22 23 24 1 Fe -0.009977 0.139935 0.140860 0.137806 0.136947 0.135971 2 H -0.001843 0.253133 0.001725 0.001800 -0.004551 -0.007317 3 H -0.000286 0.255438 0.000121 -0.012506 -0.001578 0.001989 4 H 0.039893 0.224795 -0.016856 0.000791 0.001956 -0.001756 5 H -0.000076 -0.002169 0.000089 0.001848 0.256614 -0.009656 6 H 0.000050 0.001884 0.000100 -0.001083 0.242134 0.000593 7 H -0.000025 -0.004485 0.000086 -0.008198 0.252513 0.001656 8 H -0.000101 0.001936 0.000980 0.255870 -0.001351 0.000129 9 H -0.002398 -0.001209 -0.014834 0.239703 0.001985 0.000108 10 H 0.000311 -0.007766 0.001429 0.243438 -0.006158 0.000127 11 H 0.000135 0.000135 0.001216 0.001968 -0.001478 -0.012632 12 H -0.001480 0.000112 -0.011532 -0.002073 0.001899 0.000242 13 H 0.000068 0.000120 0.001412 -0.006763 -0.007287 0.001979 14 H 0.002307 0.000412 -0.012294 0.000118 0.001897 0.251563 15 H -0.000176 0.001895 0.001649 0.000098 -0.004543 0.242571 16 H -0.000305 -0.011493 0.000492 0.000129 -0.002471 0.252218 17 H -0.032660 0.000471 0.245244 -0.014983 0.000140 0.001949 18 H -0.037248 0.001783 0.255129 0.001427 0.000119 -0.005902 19 H 0.463177 -0.016312 0.233214 0.001420 0.000143 -0.001765 20 N -0.016312 7.144981 -0.005464 -0.005023 -0.003625 -0.004617 21 N 0.233214 -0.005464 7.166644 -0.005854 -0.003376 -0.005802 22 N 0.001420 -0.005023 -0.005854 7.148598 -0.004560 -0.003361 23 N 0.000143 -0.003625 -0.003376 -0.004560 7.123780 -0.004316 24 N -0.001765 -0.004617 -0.005802 -0.003361 -0.004316 7.139867 25 N 0.001859 -0.003371 -0.005914 -0.005112 -0.005124 -0.004680 25 1 Fe 0.135125 2 H 0.000106 3 H 0.000120 4 H 0.000110 5 H 0.000893 6 H -0.013024 7 H 0.001529 8 H -0.012200 9 H 0.000387 10 H 0.001892 11 H 0.248277 12 H 0.262542 13 H 0.236416 14 H -0.002007 15 H -0.008144 16 H 0.002039 17 H -0.000260 18 H -0.006702 19 H 0.001859 20 N -0.003371 21 N -0.005914 22 N -0.005112 23 N -0.005124 24 N -0.004680 25 N 7.148129 Mulliken atomic charges: 1 1 Fe 1.064301 2 H 0.370351 3 H 0.380662 4 H 0.359314 5 H 0.385010 6 H 0.379840 7 H 0.380729 8 H 0.384436 9 H 0.370940 10 H 0.359062 11 H 0.376518 12 H 0.396849 13 H 0.360730 14 H 0.385776 15 H 0.370604 16 H 0.374677 17 H 0.369557 18 H 0.375777 19 H 0.362075 20 N -0.961495 21 N -0.968462 22 N -0.965499 23 N -0.969710 24 N -0.969157 25 N -0.972884 Sum of Mulliken atomic charges = 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe 1.064301 20 N 0.148832 21 N 0.138946 22 N 0.148938 23 N 0.175870 24 N 0.161899 25 N 0.161213 Sum of Mulliken charges with hydrogens summed into heavy atoms = 2.00000 Electronic spatial extent (au): = 2329.8144 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.0782 Y= 18.8902 Z= 0.0261 Tot= 19.8440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.5004 YY= 9.6589 ZZ= -27.4397 XY= 11.9241 XZ= 0.0089 YZ= 0.6857 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7400 YY= 23.4193 ZZ= -13.6793 XY= 11.9241 XZ= 0.0089 YZ= 0.6857 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.8279 YYY= -92.5123 ZZZ= -2.6924 XYY= 5.4409 XXY= -46.6743 XXZ= 1.2662 XZZ= -17.9212 YZZ= -55.0500 YYZ= 4.1338 XYZ= 0.3012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -371.9031 YYYY= -828.7173 ZZZZ= -307.0258 XXXY= -96.0739 XXXZ= 0.7518 YYYX= -64.8395 YYYZ= 15.8535 ZZZX= -1.1411 ZZZY= -2.7185 XXYY= -206.1623 XXZZ= -113.2850 YYZZ= -212.6641 XXYZ= 7.5214 YYXZ= 3.2323 ZZXY= -36.3712 N-N= 7.232208728741D+02 E-N=-5.216596742259D+03 KE= 1.596343722403D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -254.343691 325.534164 2 O -29.716957 60.056040 3 O -25.710431 58.791466 4 O -25.710202 58.791617 5 O -25.709814 58.791719 6 O -14.221659 21.987503 7 O -14.221183 21.987448 8 O -14.220823 21.987452 9 O -14.220616 21.987522 10 O -14.219454 21.987581 11 O -14.219327 21.987461 12 O -3.465659 12.768246 13 O -2.296233 11.014877 14 O -2.295829 11.014259 15 O -2.295098 11.013590 16 O -1.147014 1.748930 17 O -1.120873 1.879672 18 O -1.120361 1.882531 19 O -1.119660 1.885426 20 O -1.110695 1.933741 21 O -1.110345 1.933220 22 O -0.808648 1.171084 23 O -0.806878 1.180095 24 O -0.804320 1.194453 25 O -0.782306 1.284458 26 O -0.781170 1.293234 27 O -0.780930 1.295812 28 O -0.764372 1.343146 29 O -0.761065 1.359519 30 O -0.756142 1.387420 31 O -0.735616 1.492856 32 O -0.734995 1.496885 33 O -0.734413 1.498414 34 O -0.691381 1.693933 35 O -0.632457 2.564109 36 O -0.632177 2.562074 37 O -0.601937 1.949211 38 O -0.601804 1.949534 39 O -0.601639 1.948852 40 O -0.402509 6.139460 41 O -0.401265 6.187408 42 O -0.400383 6.215440 43 V -0.371804 1.047221 44 V -0.316095 1.082947 45 V -0.315882 1.060110 46 V -0.315236 1.041706 47 V -0.301866 6.526397 48 V -0.301159 6.561815 49 V -0.274076 1.862764 50 V -0.270629 1.544076 51 V -0.265882 1.504658 52 V -0.248054 1.582791 53 V -0.236865 1.386688 54 V -0.218307 1.299574 55 V -0.202812 1.372663 56 V -0.198328 1.344409 57 V -0.183347 1.399349 58 V -0.173506 1.363827 59 V -0.170807 1.392286 60 V -0.166110 1.468340 61 V -0.152448 1.439275 62 V -0.143299 1.404364 63 V -0.090414 0.840739 64 V -0.087921 0.846086 65 V -0.075419 0.887713 66 V -0.010214 0.945330 67 V 0.094515 2.942897 68 V 0.190919 3.035878 69 V 0.190953 3.030279 70 V 0.192786 3.050278 71 V 0.217947 2.561861 72 V 0.227043 2.555783 73 V 0.250814 2.662075 74 V 0.286756 2.495957 75 V 0.394481 2.371949 76 V 0.400070 2.412713 77 V 0.411166 2.515017 78 V 0.443962 2.693337 79 V 0.450443 2.548291 80 V 0.461873 2.691742 81 V 0.464109 2.661946 82 V 0.473621 2.706575 83 V 0.481039 2.932331 84 V 0.489435 2.853529 85 V 0.501483 2.877048 86 V 0.509086 2.909524 87 V 0.511104 3.077214 88 V 0.540812 2.892105 89 V 0.549243 2.851474 90 V 0.569544 2.630990 91 V 0.584725 2.587283 92 V 0.593865 2.545408 93 V 0.598413 2.782053 94 V 0.642127 2.596301 95 V 0.644018 2.753502 96 V 0.658462 2.495485 97 V 0.672452 2.930488 98 V 0.678656 2.839716 99 V 0.694902 2.799137 100 V 0.713021 2.927944 101 V 0.714939 2.905823 102 V 0.721659 2.884809 103 V 0.736562 2.643861 104 V 0.752965 3.519604 105 V 0.800792 3.791942 106 V 0.810907 3.789830 107 V 0.820676 3.644705 108 V 1.046147 4.161496 109 V 1.049277 4.195883 110 V 1.358145 7.320646 111 V 1.358703 7.311004 112 V 1.364749 7.300941 113 V 1.625379 6.886653 114 V 1.626358 6.846179 115 V 1.641744 5.168500 116 V 1.658447 5.192039 117 V 1.687625 5.160080 118 V 1.980454 4.410028 119 V 20.355818 40.384629 Total kinetic energy from orbitals= 1.596343722403D+03 Test job not archived. 1\1\GINC-LORDRIDTY4\SP\RSVWN\6-31G\Fe1H18N6(2+)\LORDRI\09-Nov-2016\0\\ # lsda/6-31g geom=connectivity gfinput iop(6/7=3) nosymm\\Title Card R equired\\2,1\Fe,0,0.63922937,1.98774078,0.\H,0,-0.08213949,4.27440712, 0.70520641\H,0,1.61064054,4.27440712,0.2721203\H,0,0.38918705,4.274407 63,-0.97732676\H,0,-0.25338085,2.45777919,2.28666635\H,0,0.67846953,0. 97969845,2.28666635\H,0,1.49259947,2.52574471,2.28666686\H,0,2.9258957 2,1.00920747,0.24527877\H,0,2.92589572,2.26459003,-0.97007402\H,0,2.92 589623,2.68942486,0.72479528\H,0,-0.33761216,-0.29892557,0.251932\H,0, 0.90947088,-0.29892557,-0.97193551\H,0,1.34582943,-0.29892608,0.720003 55\H,0,-1.64743698,1.8271384,-0.99593975\H,0,-1.64743698,1.205533,0.63 705581\H,0,-1.64743748,2.93055097,0.35888396\H,0,1.617419,1.74109493,- 2.28666635\H,0,-0.06346719,1.26392681,-2.28666635\H,0,0.3637363,2.9582 0063,-2.28666686\N,0,0.63922937,3.91774078,0.\N,0,0.63922937,1.9877407 8,-1.93\N,0,2.56922937,1.98774078,0.\N,0,0.63922937,1.98774078,1.93\N, 0,-1.29077063,1.98774078,0.\N,0,0.63922937,0.05774078,0.\\Version=IA32 M-G09RevC.01\HF=-1598.7992808\RMSD=4.095e-09\Dipole=-0.0246043,-0.0806 043,0.0102677\Quadrupole=-7.2414647,17.4116956,-10.1702308,8.8652746,0 .006652,0.5098199\PG=C01 [X(Fe1H18N6)]\\@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 48.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 9 15:41:56 2016.