Entering Gaussian System, Link 0=g09 Input=Mn_NH34_2+.gjf Output=Mn_NH34_2+.log Initial command: /Users/lordri/gaussian/g09/l1.exe /Users/lordri/Documents/00_Teaching/F16_CHM273/Unit3/Gau-12257.inp -scrdir=/Users/lordri/Documents/00_Teaching/F16_CHM273/Unit3/ Entering Link 1 = /Users/lordri/gaussian/g09/l1.exe PID= 12258. 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=Mn_NH34_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 = 6 Symbolic Z-Matrix: Mn -0.00876 0.09632 0. H 1.69459 0.99197 1.55134 H 0.26793 2.00079 1.55134 H 0.26791 0.48758 2.425 H 0.26788 -2.19942 0.87365 H 0.26788 -2.19942 -0.87365 H 1.69456 -1.69504 0. H -2.26541 1.10515 0.00196 H -2.26543 -0.40636 -0.87463 H -2.26543 -0.40975 0.87267 H 0.26634 2.00023 -1.55232 H 1.69459 0.99366 -1.55037 H 0.26951 0.48646 -2.42499 N 0.62459 0.99198 1.55134 N 0.62459 0.99198 -1.55134 N -1.90876 0.09635 0. N 0.62456 -1.69502 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.008757 0.096322 0.000000 2 1 0 1.694588 0.991968 1.551344 3 1 0 0.267935 2.000793 1.551343 4 1 0 0.267914 0.487585 2.424995 5 1 0 0.267881 -2.199421 0.873651 6 1 0 0.267883 -2.199421 -0.873652 7 1 0 1.694555 -1.695036 0.000001 8 1 0 -2.265410 1.105154 0.001956 9 1 0 -2.265429 -0.406358 -0.874628 10 1 0 -2.265430 -0.409746 0.872672 11 1 0 0.266337 2.000226 -1.552323 12 1 0 1.694586 0.993664 -1.550366 13 1 0 0.269513 0.486456 -2.424994 14 7 0 0.624588 0.991983 1.551344 15 7 0 0.624588 0.991983 -1.551344 16 7 0 -1.908757 0.096346 0.000000 17 7 0 0.624555 -1.695023 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 H 2.471888 0.000000 3 H 2.471888 1.747303 0.000000 4 H 2.471889 1.747303 1.747303 0.000000 5 H 2.471888 3.560860 4.254535 3.102688 0.000000 6 H 2.471888 4.254533 4.849989 4.254535 1.747303 7 H 2.471889 3.102685 4.254534 3.560862 1.747303 8 H 2.471888 4.253822 3.101710 3.559528 4.254132 9 H 2.471888 4.849989 4.254132 4.254935 3.562193 10 H 2.471889 4.255248 3.562194 3.103665 3.101710 11 H 2.471888 3.562195 3.103666 4.255249 4.849988 12 H 2.471888 3.101711 3.559528 4.253822 4.255248 13 H 2.471889 4.254133 4.254935 4.849989 4.253821 14 N 1.900000 1.070000 1.070000 1.070000 3.282006 15 N 1.900000 3.282008 3.282006 4.024041 4.024040 16 N 1.900000 4.024040 3.282007 3.282006 3.282006 17 N 1.900000 3.282005 4.024040 3.282007 1.070000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 4.254936 4.849989 0.000000 9 H 3.103666 4.255249 1.747303 0.000000 10 H 3.559530 4.253822 1.747303 1.747303 0.000000 11 H 4.254131 4.254936 3.102689 3.558196 4.254222 12 H 3.562192 3.103666 4.254845 4.254222 4.849989 13 H 3.101709 3.559530 3.563525 3.102690 4.254846 14 N 4.024040 3.282006 3.281082 4.024039 3.282931 15 N 3.282005 3.282007 3.282931 3.281082 4.024039 16 N 3.282007 4.024041 1.070000 1.070000 1.070000 17 N 1.070000 1.070000 4.024039 3.282931 3.281083 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 N 3.282932 3.281083 4.024040 0.000000 15 N 1.070000 1.070000 1.070000 3.102688 0.000000 16 N 3.281082 4.024039 3.282932 3.102687 3.102687 17 N 4.024039 3.282931 3.281082 3.102687 3.102687 16 17 16 N 0.000000 17 N 3.102687 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 H12MnN4(2+,6) Framework group C1[X(H12MnN4)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7456214 2.7456212 2.7456202 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 0.5634714000D+05 0.1771579986D-02 0.8460943000D+04 0.1357080989D-01 0.1927325000D+04 0.6690604948D-01 0.5432343000D+03 0.2318540982D+00 0.1739905000D+03 0.4799045963D+00 0.5936005000D+02 0.3495736973D+00 SP 6 1.00 0.000000000000 0.1165412000D+04 0.2388751027D-02 0.3977317926D-02 0.2773276000D+03 0.3181708036D-01 0.3103111942D-01 0.8947278000D+02 0.1254670014D+00 0.1351893975D+00 0.3348256000D+02 -0.2955431033D-01 0.3457386935D+00 0.1354037000D+02 -0.6175160070D+00 0.4629204913D+00 0.5557972000D+01 -0.4544458051D+00 0.2090591961D+00 SP 6 1.00 0.000000000000 0.4583532000D+02 -0.3665856137D-02 -0.6887577902D-02 0.1518777000D+02 0.7231971269D-01 -0.2846815959D-01 0.6500710000D+01 0.2544486095D+00 0.6031831914D-01 0.2751583000D+01 -0.2910380108D+00 0.3938960944D+00 0.1145404000D+01 -0.7359860274D+00 0.5013768928D+00 0.4536870000D+00 -0.1997617074D+00 0.1792263974D+00 SP 3 1.00 0.000000000000 0.1757999000D+01 0.5628573186D-01 -0.5035023825D+00 0.6670220000D+00 0.2897491610D+00 0.2345010919D+00 0.1051290000D+00 -0.1140653240D+01 0.9141256682D+00 SP 1 1.00 0.000000000000 0.3841800000D-01 0.1000000000D+01 0.1000000000D+01 D 3 1.00 0.000000000000 0.2094355000D+02 0.8672702314D-01 0.5510486000D+01 0.3841883139D+00 0.1665038000D+01 0.7069071256D+00 D 1 1.00 0.000000000000 0.4617330000D+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 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 **** 15 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 **** 16 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 **** 17 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 **** Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 89 basis functions, 230 primitive gaussians, 89 cartesian basis functions 34 alpha electrons 29 beta electrons nuclear repulsion energy 400.1072974297 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 3.84D-02 ExpMax= 5.63D+04 ExpMxC= 8.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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. Initial guess = 0.0000 = 0.0000 = 2.5000 = 8.7500 S= 2.5000 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=9117006. EnCoef did 100 forward-backward iterations DSYEVD returned Info= 4139 IAlg= 4 N= 89 NDim= 89 NE2= 284934 trying DSYEV. SCF Done: E(US-VWN) = -1373.56597113 A.U. after 11 cycles Convg = 0.1063D-08 -V/T = 2.0003 = 0.0000 = 0.0000 = 2.5000 = 8.7545 S= 2.5008 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 8.7545, after 8.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -233.85421 -27.09899 -23.29490 -23.29490 -23.29490 Alpha occ. eigenvalues -- -14.24278 -14.24274 -14.24274 -14.24274 -3.34553 Alpha occ. eigenvalues -- -2.26293 -2.26293 -2.26293 -1.15977 -1.14951 Alpha occ. eigenvalues -- -1.14951 -1.14951 -0.80934 -0.80934 -0.80934 Alpha occ. eigenvalues -- -0.80881 -0.80881 -0.79075 -0.79075 -0.79075 Alpha occ. eigenvalues -- -0.71110 -0.68510 -0.68510 -0.68510 -0.52789 Alpha occ. eigenvalues -- -0.52789 -0.47136 -0.47136 -0.47135 Alpha virt. eigenvalues -- -0.37997 -0.32141 -0.32141 -0.32139 -0.26177 Alpha virt. eigenvalues -- -0.26177 -0.26177 -0.22139 -0.22139 -0.22139 Alpha virt. eigenvalues -- -0.21611 -0.21611 -0.12854 -0.12853 -0.12851 Alpha virt. eigenvalues -- -0.11435 -0.04720 0.05804 0.05805 0.05806 Alpha virt. eigenvalues -- 0.20894 0.20896 0.29455 0.41472 0.41473 Alpha virt. eigenvalues -- 0.41473 0.46231 0.46231 0.46232 0.48229 Alpha virt. eigenvalues -- 0.48229 0.48229 0.50070 0.50070 0.50111 Alpha virt. eigenvalues -- 0.50111 0.50111 0.53416 0.56970 0.56970 Alpha virt. eigenvalues -- 0.56970 0.70765 0.71824 0.71825 0.71826 Alpha virt. eigenvalues -- 0.99167 0.99167 0.99168 1.12652 1.12653 Alpha virt. eigenvalues -- 1.29227 1.44671 1.44671 1.44671 15.89152 Beta occ. eigenvalues -- -233.85218 -27.02869 -23.24041 -23.24041 -23.24041 Beta occ. eigenvalues -- -14.24192 -14.24188 -14.24188 -14.24188 -3.18437 Beta occ. eigenvalues -- -2.10622 -2.10622 -2.10622 -1.15531 -1.14549 Beta occ. eigenvalues -- -1.14549 -1.14549 -0.80459 -0.80459 -0.80459 Beta occ. eigenvalues -- -0.80314 -0.80314 -0.78796 -0.78796 -0.78796 Beta occ. eigenvalues -- -0.69500 -0.66017 -0.66017 -0.66017 Beta virt. eigenvalues -- -0.39556 -0.39556 -0.37614 -0.35573 -0.35572 Beta virt. eigenvalues -- -0.35572 -0.31438 -0.31438 -0.31436 -0.25831 Beta virt. eigenvalues -- -0.25830 -0.25830 -0.21911 -0.21911 -0.21911 Beta virt. eigenvalues -- -0.20696 -0.20696 -0.12087 -0.12087 -0.12084 Beta virt. eigenvalues -- -0.08477 -0.04509 0.09667 0.09668 0.09669 Beta virt. eigenvalues -- 0.22782 0.22784 0.31907 0.41842 0.41842 Beta virt. eigenvalues -- 0.41842 0.46783 0.46784 0.46784 0.48695 Beta virt. eigenvalues -- 0.48695 0.48695 0.50361 0.50361 0.50405 Beta virt. eigenvalues -- 0.50405 0.50405 0.57046 0.57906 0.57907 Beta virt. eigenvalues -- 0.57907 0.71086 0.72955 0.72956 0.72956 Beta virt. eigenvalues -- 1.04048 1.04048 1.04049 1.22193 1.22194 Beta virt. eigenvalues -- 1.30257 1.50897 1.50898 1.50898 16.01980 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -233.85421 -27.09899 -23.29490 -23.29490 -23.29490 1 1 Mn 1S 0.99609 0.30159 0.00000 0.00000 0.00000 2 2S -0.01303 1.03442 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.49894 -0.03809 0.86003 4 2PY 0.00000 0.00000 0.86087 -0.01914 0.49858 5 2PZ 0.00000 0.00000 -0.00254 0.99409 0.04255 6 3S 0.02215 0.05896 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.00562 -0.00043 0.00969 8 3PY 0.00000 0.00000 0.00970 -0.00022 0.00562 9 3PZ 0.00000 0.00000 -0.00003 0.01121 0.00048 10 4S 0.00188 0.00823 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00426 0.00033 -0.00734 12 4PY 0.00000 0.00000 -0.00735 0.00016 -0.00426 13 4PZ 0.00000 0.00000 0.00002 -0.00849 -0.00036 14 5S 0.00065 0.00282 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 -0.00081 -0.00006 0.00141 16 5PY 0.00000 0.00000 0.00141 -0.00003 0.00081 17 5PZ 0.00000 0.00000 0.00000 0.00162 0.00007 18 6XX 0.00821 0.01502 0.00012 0.00001 -0.00020 19 6YY 0.00821 0.01502 -0.00020 0.00000 0.00002 20 6ZZ 0.00821 0.01502 0.00009 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0.53982 0.02415 0.00327 81 17 N 1S 0.02410 0.02870 -0.00125 0.01677 0.00490 82 2S -0.42914 -0.77252 0.03366 -0.45131 -1.06030 83 2PX -0.11339 -0.01109 0.00519 -0.11287 0.05522 84 2PY 0.32051 0.17895 -0.00618 0.06704 -0.23803 85 2PZ 0.00005 -0.00173 -0.09740 -0.00426 -0.00041 86 3S 1.03918 1.46619 -0.06395 0.85672 1.99163 87 3PX 0.33029 -0.00891 -0.02614 0.58471 0.06298 88 3PY -0.93403 -0.79373 0.02530 -0.25539 0.39895 89 3PZ -0.00007 0.00936 0.53988 0.02422 0.00283 81 82 83 84 85 V V V V V Eigenvalues -- 1.04048 1.04049 1.22193 1.22194 1.30257 1 1 Mn 1S 0.00000 0.00000 0.00000 0.00000 -0.01669 2 2S 0.00000 0.00000 0.00000 0.00000 0.13484 3 2PX -0.00025 0.02576 -0.00001 -0.00001 0.00000 4 2PY 0.00010 0.02791 0.00000 0.00001 0.00000 5 2PZ 0.03798 0.00009 -0.00001 -0.00001 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.53307 7 3PX -0.00272 0.28323 -0.00005 -0.00010 0.00001 8 3PY 0.00115 0.30686 0.00004 0.00006 0.00000 9 3PZ 0.41758 0.00100 -0.00006 -0.00011 0.00000 10 4S 0.00000 -0.00003 0.00000 -0.00001 4.04026 11 4PX -0.00813 0.84563 -0.00016 -0.00030 0.00002 12 4PY 0.00343 0.91620 0.00011 0.00018 0.00000 13 4PZ 1.24677 0.00299 -0.00020 -0.00034 0.00000 14 5S 0.00000 -0.00003 0.00000 -0.00001 0.55918 15 5PX 0.00017 -0.04511 0.00000 0.00000 -0.00001 16 5PY -0.00055 -0.04822 0.00000 0.00001 0.00001 17 5PZ -0.06602 0.00028 0.00000 -0.00001 0.00000 18 6XX 0.00336 -0.34792 0.00007 0.00010 -0.04955 19 6YY -0.00276 -0.09263 -0.00183 -0.40859 -0.04962 20 6ZZ -0.00060 0.44054 0.00177 0.40849 -0.04953 21 6XY 0.00065 0.21764 -0.00286 -0.66700 0.00003 22 6XZ 0.29610 0.00071 -0.66708 0.00280 0.00000 23 6YZ 0.41891 0.00103 0.47162 -0.00215 0.00000 24 7XX -0.00278 0.28921 -0.00007 -0.00009 0.07280 25 7YY 0.00232 0.07699 0.00247 0.55676 0.07290 26 7ZZ 0.00046 -0.36615 -0.00240 -0.55666 0.07278 27 7XY -0.00051 -0.18088 0.00389 0.90896 -0.00004 28 7XZ -0.24609 -0.00058 0.90904 -0.00384 0.00000 29 7YZ -0.34820 -0.00085 -0.64271 0.00289 0.00000 30 2 H 1S 0.10332 0.23681 0.10813 0.06184 -0.23815 31 2S 0.18140 0.02616 0.13901 0.07942 -0.06831 32 3 H 1S 0.10606 0.18606 -0.10769 0.06276 -0.23812 33 2S 0.17954 0.05746 -0.13820 0.08078 -0.06837 34 4 H 1S 0.30121 -0.06296 -0.00050 -0.12471 -0.23811 35 2S 0.05889 0.21116 -0.00073 -0.16005 -0.06841 36 5 H 1S 0.19577 -0.19707 0.10813 0.06185 -0.23814 37 2S -0.12244 -0.01829 0.13902 0.07942 -0.06830 38 6 H 1S -0.19644 -0.19805 -0.10769 0.06276 -0.23812 39 2S 0.11980 -0.01768 -0.13821 0.08078 -0.06835 40 7 H 1S -0.00220 0.10269 -0.00051 -0.12471 -0.23809 41 2S -0.00025 -0.20334 -0.00073 -0.16006 -0.06840 42 8 H 1S 0.00216 0.02493 -0.00070 -0.12456 -0.23814 43 2S 0.00144 -0.21931 -0.00105 -0.16009 -0.06831 44 9 H 1S -0.19501 -0.22510 0.10835 0.06175 -0.23810 45 2S 0.12182 -0.06409 0.13913 0.07912 -0.06843 46 10 H 1S 0.19705 -0.22435 -0.10758 0.06294 -0.23813 47 2S -0.12035 -0.06586 -0.13816 0.08085 -0.06837 48 11 H 1S -0.10419 0.18537 0.10835 0.06175 -0.23809 49 2S -0.18134 0.05621 0.13913 0.07912 -0.06842 50 12 H 1S -0.10668 0.23637 -0.10758 0.06293 -0.23813 51 2S -0.17898 0.02614 -0.13816 0.08084 -0.06837 52 13 H 1S -0.30105 -0.06461 -0.00071 -0.12457 -0.23815 53 2S -0.05954 0.21163 -0.00105 -0.16010 -0.06831 54 14 N 1S -0.00452 -0.00318 0.00000 0.00000 -0.02747 55 2S 0.97788 0.68871 -0.00007 -0.00014 -1.06051 56 2PX -0.09089 -0.02416 0.06355 0.03636 0.06319 57 2PY -0.12789 -0.04724 -0.04459 0.05204 0.08936 58 2PZ -0.16332 -0.15612 -0.00015 -0.04479 0.15477 59 3S -1.83683 -1.29348 0.00011 0.00022 2.37771 60 3PX 0.22384 -0.12366 -0.34200 -0.19555 -0.26924 61 3PY 0.31177 -0.08253 0.24000 -0.27989 -0.38075 62 3PZ 0.12973 0.38088 0.00096 0.24124 -0.65943 63 15 N 1S 0.00453 -0.00316 0.00000 0.00000 -0.02747 64 2S -0.97991 0.68410 0.00007 0.00014 -1.06051 65 2PX 0.09053 -0.02347 -0.06330 0.03680 0.06318 66 2PY 0.12841 -0.04677 0.04505 0.05155 0.08935 67 2PZ -0.16384 0.15524 0.00022 0.04489 -0.15477 68 3S 1.84048 -1.28506 -0.00011 -0.00022 2.37771 69 3PX -0.21950 -0.12538 0.34055 -0.19820 -0.26922 70 3PY -0.31456 -0.08366 -0.24248 -0.27756 -0.38072 71 3PZ 0.13096 -0.38003 -0.00107 -0.24135 0.65945 72 16 N 1S -0.00004 0.00376 0.00000 0.00000 -0.02747 73 2S 0.00779 -0.81315 0.00008 0.00016 -1.06052 74 2PX 0.00182 -0.18620 0.00005 0.00008 -0.18956 75 2PY 0.00047 0.04297 -0.00032 -0.07763 0.00001 76 2PZ 0.05845 -0.00010 -0.07769 0.00029 0.00000 77 3S -0.01454 1.52744 -0.00013 -0.00028 2.37774 78 3PX -0.00270 0.27231 -0.00009 -0.00016 0.80766 79 3PY -0.00187 -0.30299 0.00173 0.41782 -0.00005 80 3PZ -0.41221 -0.00038 0.41806 -0.00159 -0.00001 81 17 N 1S 0.00003 0.00259 0.00000 0.00000 -0.02746 82 2S -0.00575 -0.55952 -0.00008 -0.00013 -1.06050 83 2PX 0.00008 0.09148 -0.00029 -0.07323 0.06319 84 2PY -0.00132 -0.10366 -0.00015 -0.02598 -0.17874 85 2PZ 0.05847 0.00018 0.07764 -0.00036 0.00000 86 3S 0.01088 1.05081 0.00013 0.00020 2.37765 87 3PX 0.00161 -0.40626 0.00165 0.39412 -0.26921 88 3PY 0.00252 0.05535 0.00068 0.13949 0.76147 89 3PZ -0.41232 -0.00110 -0.41783 0.00193 -0.00001 86 87 88 89 V V V V Eigenvalues -- 1.50897 1.50898 1.50898 16.01980 1 1 Mn 1S 0.00000 0.00000 0.00000 0.14988 2 2S 0.00000 0.00000 0.00001 1.27710 3 2PX 0.06540 -0.00251 0.02135 0.00000 4 2PY -0.02150 -0.00778 0.06493 0.00000 5 2PZ -0.00004 0.06836 0.00818 0.00000 6 3S -0.00003 0.00000 0.00004 17.72010 7 3PX 0.54618 -0.02099 0.17833 0.00000 8 3PY -0.17955 -0.06497 0.54230 0.00000 9 3PZ -0.00036 0.57087 0.06827 0.00000 10 4S -0.00018 -0.00002 0.00021 -0.55094 11 4PX 1.75912 -0.06759 0.57434 0.00000 12 4PY -0.57828 -0.20924 1.74661 0.00000 13 4PZ -0.00114 1.83864 0.21989 0.00000 14 5S -0.00002 0.00000 0.00002 -0.24163 15 5PX -0.29244 0.01118 -0.09562 0.00000 16 5PY 0.09626 0.03469 -0.29038 0.00000 17 5PZ 0.00022 -0.30571 -0.03645 0.00000 18 6XX 0.61874 -0.02378 0.20198 7.99436 19 6YY -0.45317 -0.04014 0.33341 7.99436 20 6ZZ -0.16556 0.06392 -0.53539 7.99436 21 6XY 0.11743 0.04253 -0.35470 0.00000 22 6XZ 0.00024 -0.37336 -0.04466 0.00000 23 6YZ 0.00031 -0.52803 -0.06316 0.00000 24 7XX -1.13294 0.04354 -0.36982 0.41032 25 7YY 0.82976 0.07351 -0.61048 0.41032 26 7ZZ 0.30315 -0.11705 0.98033 0.41032 27 7XY -0.21502 -0.07786 0.64947 0.00000 28 7XZ -0.00045 0.68364 0.08178 0.00000 29 7YZ -0.00058 0.96683 0.11564 0.00000 30 2 H 1S 0.10360 0.18497 0.18209 -0.00365 31 2S -0.04550 0.10014 0.06228 0.00839 32 3 H 1S 0.00316 0.18130 0.21268 -0.00365 33 2S 0.06554 0.10415 0.02847 0.00839 34 4 H 1S 0.03158 0.24373 0.13314 -0.00365 35 2S 0.03409 0.03517 0.11632 0.00839 36 5 H 1S 0.14265 0.08009 -0.22660 -0.00365 37 2S 0.09208 -0.05000 -0.07069 0.00839 38 6 H 1S 0.14277 -0.02423 -0.23906 -0.00365 39 2S 0.09190 0.06533 -0.05691 0.00839 40 7 H 1S 0.21474 0.02141 -0.17766 -0.00365 41 2S 0.01240 0.01487 -0.12472 0.00839 42 8 H 1S -0.27810 0.00313 -0.02739 -0.00365 43 2S -0.08079 0.01171 -0.09650 0.00839 44 9 H 1S -0.24972 -0.03876 -0.11944 -0.00365 45 2S -0.11220 0.05755 0.00544 0.00839 46 10 H 1S -0.24974 0.06553 -0.10701 -0.00365 47 2S -0.11206 -0.05762 -0.00871 0.00839 48 11 H 1S 0.00342 -0.22637 0.16392 -0.00365 49 2S 0.06544 -0.10788 0.00301 0.00839 50 12 H 1S 0.10384 -0.22260 0.13336 -0.00365 51 2S -0.04538 -0.11186 0.03716 0.00839 52 13 H 1S 0.03188 -0.26819 0.07186 -0.00365 53 2S 0.03447 -0.06157 0.10487 0.00839 54 14 N 1S 0.00944 0.04164 0.03604 -0.00182 55 2S 0.16896 0.74521 0.64487 0.01082 56 2PX 0.03659 -0.01881 -0.00171 -0.00572 57 2PY -0.01885 -0.02923 0.01910 -0.00809 58 2PZ -0.00962 0.00006 -0.03152 -0.01402 59 3S -0.43085 -1.90043 -1.64453 -0.07733 60 3PX -0.16433 0.25606 0.14228 0.01851 61 3PY 0.15186 0.37639 0.08407 0.02618 62 3PZ 0.13768 0.37599 0.49728 0.04535 63 15 N 1S 0.00950 -0.04895 0.02520 -0.00182 64 2S 0.16997 -0.87605 0.45099 0.01082 65 2PX 0.03655 0.01876 0.00285 -0.00572 66 2PY -0.01896 0.02385 0.02543 -0.00809 67 2PZ 0.00957 -0.00737 0.03065 0.01402 68 3S -0.43344 2.23407 -1.15013 -0.07733 69 3PX -0.16397 -0.28268 0.07766 0.01851 70 3PY 0.15256 -0.38532 -0.00697 0.02618 71 3PZ -0.13806 0.48254 -0.39460 -0.04535 72 16 N 1S -0.05308 0.00204 -0.01733 -0.00182 73 2S -0.94984 0.03650 -0.31016 0.01082 74 2PX -0.02549 0.00098 -0.00833 0.01717 75 2PY -0.01331 -0.00473 0.04022 0.00000 76 2PZ 0.00000 0.04235 0.00499 0.00000 77 3S 2.42226 -0.09307 0.79099 -0.07732 78 3PX 0.72627 -0.02792 0.23713 -0.05554 79 3PY 0.07245 0.02597 -0.21893 0.00000 80 3PZ 0.00007 -0.23051 -0.02735 0.00000 81 17 N 1S 0.03414 0.00527 -0.04391 -0.00182 82 2S 0.61106 0.09436 -0.78586 0.01082 83 2PX 0.02636 -0.00375 0.03143 -0.00572 84 2PY 0.02672 0.00137 -0.01127 0.01619 85 2PZ -0.00002 0.04233 0.00507 0.00000 86 3S -1.55831 -0.24062 2.00406 -0.07733 87 3PX -0.01752 0.03983 -0.33309 0.01851 88 3PY -0.50174 -0.06247 0.51960 -0.05236 89 3PZ 0.00013 -0.23044 -0.02758 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mn 23.591218 -0.011830 -0.011830 -0.011831 -0.011828 -0.011829 2 H -0.011830 0.334326 -0.017075 -0.017075 0.000166 -0.000031 3 H -0.011830 -0.017075 0.334315 -0.017075 -0.000031 0.000004 4 H -0.011831 -0.017075 -0.017075 0.334315 -0.000076 -0.000031 5 H -0.011828 0.000166 -0.000031 -0.000076 0.334330 -0.017076 6 H -0.011829 -0.000031 0.000004 -0.000031 -0.017076 0.334322 7 H -0.011834 -0.000076 -0.000031 0.000166 -0.017075 -0.017075 8 H -0.011827 -0.000031 -0.000076 0.000166 -0.000031 -0.000031 9 H -0.011833 0.000004 -0.000031 -0.000031 0.000165 -0.000077 10 H -0.011832 -0.000030 0.000165 -0.000077 -0.000076 0.000166 11 H -0.011831 0.000165 -0.000077 -0.000030 0.000004 -0.000031 12 H -0.011831 -0.000076 0.000166 -0.000031 -0.000030 0.000165 13 H -0.011829 -0.000031 -0.000031 0.000004 -0.000031 -0.000076 14 N 0.141007 0.276130 0.276126 0.276118 -0.000598 0.000397 15 N 0.141008 -0.000597 -0.000599 0.000397 0.000397 -0.000597 16 N 0.140990 0.000397 -0.000597 -0.000599 -0.000596 -0.000598 17 N 0.141014 -0.000598 0.000397 -0.000598 0.276125 0.276122 7 8 9 10 11 12 1 Mn -0.011834 -0.011827 -0.011833 -0.011832 -0.011831 -0.011831 2 H -0.000076 -0.000031 0.000004 -0.000030 0.000165 -0.000076 3 H -0.000031 -0.000076 -0.000031 0.000165 -0.000077 0.000166 4 H 0.000166 0.000166 -0.000031 -0.000077 -0.000030 -0.000031 5 H -0.017075 -0.000031 0.000165 -0.000076 0.000004 -0.000030 6 H -0.017075 -0.000031 -0.000077 0.000166 -0.000031 0.000165 7 H 0.334309 0.000004 -0.000031 -0.000031 -0.000031 -0.000077 8 H 0.000004 0.334332 -0.017075 -0.017076 -0.000076 -0.000031 9 H -0.000031 -0.017075 0.334315 -0.017074 0.000167 -0.000031 10 H -0.000031 -0.017076 -0.017074 0.334323 -0.000031 0.000004 11 H -0.000031 -0.000076 0.000167 -0.000031 0.334307 -0.017073 12 H -0.000077 -0.000031 -0.000031 0.000004 -0.017073 0.334317 13 H 0.000166 0.000164 -0.000076 -0.000031 -0.017076 -0.017075 14 N -0.000598 -0.000600 0.000397 -0.000595 -0.000595 -0.000600 15 N -0.000599 -0.000594 -0.000601 0.000397 0.276122 0.276126 16 N 0.000397 0.276126 0.276125 0.276128 -0.000601 0.000397 17 N 0.276121 0.000397 -0.000595 -0.000600 0.000397 -0.000595 13 14 15 16 17 1 Mn -0.011829 0.141007 0.141008 0.140990 0.141014 2 H -0.000031 0.276130 -0.000597 0.000397 -0.000598 3 H -0.000031 0.276126 -0.000599 -0.000597 0.000397 4 H 0.000004 0.276118 0.000397 -0.000599 -0.000598 5 H -0.000031 -0.000598 0.000397 -0.000596 0.276125 6 H -0.000076 0.000397 -0.000597 -0.000598 0.276122 7 H 0.000166 -0.000598 -0.000599 0.000397 0.276121 8 H 0.000164 -0.000600 -0.000594 0.276126 0.000397 9 H -0.000076 0.000397 -0.000601 0.276125 -0.000595 10 H -0.000031 -0.000595 0.000397 0.276128 -0.000600 11 H -0.017076 -0.000595 0.276122 -0.000601 0.000397 12 H -0.017075 -0.000600 0.276126 0.000397 -0.000595 13 H 0.334332 0.000397 0.276125 -0.000594 -0.000601 14 N 0.000397 7.107625 -0.006372 -0.006371 -0.006367 15 N 0.276125 -0.006372 7.107625 -0.006371 -0.006367 16 N -0.000594 -0.006371 -0.006371 7.107625 -0.006368 17 N -0.000601 -0.006367 -0.006367 -0.006368 7.107630 Mulliken atomic charges: 1 1 Mn 0.986727 2 H 0.436261 3 H 0.436276 4 H 0.436286 5 H 0.436261 6 H 0.436275 7 H 0.436292 8 H 0.436257 9 H 0.436280 10 H 0.436267 11 H 0.436290 12 H 0.436274 13 H 0.436260 14 N -1.055500 15 N -1.055501 16 N -1.055490 17 N -1.055515 Sum of Mulliken atomic charges = 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 0.986727 14 N 0.253323 15 N 0.253323 16 N 0.253314 17 N 0.253313 Sum of Mulliken charges with hydrogens summed into heavy atoms = 2.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Mn 4.763370 -0.011171 -0.011177 -0.011177 -0.011171 -0.011174 2 H -0.011171 0.033208 -0.003803 -0.003802 0.000222 -0.000036 3 H -0.011177 -0.003803 0.033212 -0.003802 -0.000036 0.000007 4 H -0.011177 -0.003802 -0.003802 0.033215 0.000043 -0.000036 5 H -0.011171 0.000222 -0.000036 0.000043 0.033213 -0.003805 6 H -0.011174 -0.000036 0.000007 -0.000036 -0.003805 0.033216 7 H -0.011180 0.000043 -0.000036 0.000222 -0.003803 -0.003802 8 H -0.011173 -0.000036 0.000043 0.000224 -0.000036 -0.000036 9 H -0.011177 0.000007 -0.000036 -0.000036 0.000221 0.000042 10 H -0.011173 -0.000036 0.000221 0.000042 0.000043 0.000224 11 H -0.011180 0.000221 0.000042 -0.000036 0.000007 -0.000036 12 H -0.011174 0.000043 0.000224 -0.000036 -0.000036 0.000221 13 H -0.011170 -0.000036 -0.000036 0.000007 -0.000036 0.000043 14 N 0.015264 -0.002752 -0.002750 -0.002753 -0.000379 0.000259 15 N 0.015264 -0.000379 -0.000380 0.000259 0.000259 -0.000379 16 N 0.015259 0.000259 -0.000379 -0.000380 -0.000378 -0.000380 17 N 0.015264 -0.000379 0.000259 -0.000380 -0.002753 -0.002753 7 8 9 10 11 12 1 Mn -0.011180 -0.011173 -0.011177 -0.011173 -0.011180 -0.011174 2 H 0.000043 -0.000036 0.000007 -0.000036 0.000221 0.000043 3 H -0.000036 0.000043 -0.000036 0.000221 0.000042 0.000224 4 H 0.000222 0.000224 -0.000036 0.000042 -0.000036 -0.000036 5 H -0.003803 -0.000036 0.000221 0.000043 0.000007 -0.000036 6 H -0.003802 -0.000036 0.000042 0.000224 -0.000036 0.000221 7 H 0.033221 0.000007 -0.000036 -0.000036 -0.000036 0.000042 8 H 0.000007 0.033204 -0.003802 -0.003802 0.000042 -0.000036 9 H -0.000036 -0.003802 0.033213 -0.003802 0.000225 -0.000036 10 H -0.000036 -0.003802 -0.003802 0.033210 -0.000036 0.000007 11 H -0.000036 0.000042 0.000225 -0.000036 0.033215 -0.003802 12 H 0.000042 -0.000036 -0.000036 0.000007 -0.003802 0.033211 13 H 0.000224 0.000220 0.000042 -0.000036 -0.003803 -0.003803 14 N -0.000380 -0.000383 0.000259 -0.000375 -0.000375 -0.000384 15 N -0.000380 -0.000374 -0.000385 0.000259 -0.002750 -0.002752 16 N 0.000259 -0.002749 -0.002752 -0.002752 -0.000385 0.000259 17 N -0.002754 0.000259 -0.000375 -0.000384 0.000259 -0.000375 13 14 15 16 17 1 Mn -0.011170 0.015264 0.015264 0.015259 0.015264 2 H -0.000036 -0.002752 -0.000379 0.000259 -0.000379 3 H -0.000036 -0.002750 -0.000380 -0.000379 0.000259 4 H 0.000007 -0.002753 0.000259 -0.000380 -0.000380 5 H -0.000036 -0.000379 0.000259 -0.000378 -0.002753 6 H 0.000043 0.000259 -0.000379 -0.000380 -0.002753 7 H 0.000224 -0.000380 -0.000380 0.000259 -0.002754 8 H 0.000220 -0.000383 -0.000374 -0.002749 0.000259 9 H 0.000042 0.000259 -0.000385 -0.002752 -0.000375 10 H -0.000036 -0.000375 0.000259 -0.002752 -0.000384 11 H -0.003803 -0.000375 -0.002750 -0.000385 0.000259 12 H -0.003803 -0.000384 -0.002752 0.000259 -0.000375 13 H 0.033210 0.000259 -0.002753 -0.000374 -0.000384 14 N 0.000259 0.042719 -0.001846 -0.001846 -0.001844 15 N -0.002753 -0.001846 0.042719 -0.001846 -0.001844 16 N -0.000374 -0.001846 -0.001846 0.042726 -0.001844 17 N -0.000384 -0.001844 -0.001844 -0.001844 0.042723 Mulliken atomic spin densities: 1 1 Mn 4.690324 2 H 0.011575 3 H 0.011574 4 H 0.011574 5 H 0.011576 6 H 0.011576 7 H 0.011575 8 H 0.011573 9 H 0.011574 10 H 0.011574 11 H 0.011574 12 H 0.011574 13 H 0.011575 14 N 0.042694 15 N 0.042694 16 N 0.042697 17 N 0.042696 Sum of Mulliken atomic spin densities = 5.00000 Electronic spatial extent (au): = 662.6801 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0840 Y= 0.9252 Z= 0.0000 Tot= 0.9290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.9341 YY= -16.8456 ZZ= -16.9348 XY= -0.0079 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0292 YY= 0.0592 ZZ= -0.0300 XY= -0.0079 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.4465 YYY= -11.1778 ZZZ= -0.0084 XYY= 4.5914 XXY= -1.6246 XXZ= 0.0037 XZZ= 4.5966 YZZ= 4.6547 YYZ= 0.0046 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -156.8871 YYYY= -167.3904 ZZZZ= -164.0035 XXXY= -0.7976 XXXZ= 0.0092 YYYX= -8.2628 YYYZ= -0.0019 ZZZX= 0.0070 ZZZY= 0.0090 XXYY= -61.7034 XXZZ= -61.5700 YYZZ= -53.6023 XXYZ= -0.0062 YYXZ= -0.0160 ZZXY= 10.0179 N-N= 4.001072974297D+02 E-N=-5.967152546879D+03 KE= 2.044734207855D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -233.854212 300.590451 2 O -27.098990 54.820577 3 O -23.294899 53.561887 4 O -23.294899 53.561888 5 O -23.294899 53.561888 6 O -14.242783 21.985754 7 O -14.242743 21.986186 8 O -14.242740 21.986187 9 O -14.242737 21.986186 10 O -3.345531 11.583626 11 O -2.262935 9.920207 12 O -2.262935 9.920204 13 O -2.262933 9.920198 14 O -1.159771 1.863614 15 O -1.149512 1.929758 16 O -1.149511 1.929756 17 O -1.149509 1.929757 18 O -0.809344 1.314050 19 O -0.809343 1.314063 20 O -0.809342 1.314059 21 O -0.808807 1.368588 22 O -0.808806 1.368593 23 O -0.790753 1.374158 24 O -0.790752 1.374160 25 O -0.790752 1.374157 26 O -0.711100 1.775440 27 O -0.685099 2.550115 28 O -0.685097 2.550133 29 O -0.685096 2.550132 30 O -0.527891 5.899730 31 O -0.527888 5.899739 32 O -0.471357 5.470423 33 O -0.471355 5.470438 34 O -0.471353 5.470447 35 V -0.379968 0.927004 36 V -0.321408 0.978869 37 V -0.321406 0.978830 38 V -0.321391 0.978936 39 V -0.261774 1.147367 40 V -0.261774 1.147361 41 V -0.261773 1.147364 42 V -0.221392 1.271603 43 V -0.221391 1.271604 44 V -0.221391 1.271605 45 V -0.216107 1.494558 46 V -0.216106 1.494564 47 V -0.128544 1.251322 48 V -0.128533 1.251245 49 V -0.128507 1.251352 50 V -0.114351 2.111503 51 V -0.047202 1.129505 52 V 0.058042 3.001669 53 V 0.058054 3.001763 54 V 0.058065 3.001623 55 V 0.208944 2.629153 56 V 0.208957 2.629144 57 V 0.294554 2.594825 58 V 0.414725 2.550342 59 V 0.414725 2.550344 60 V 0.414726 2.550344 61 V 0.462312 2.788459 62 V 0.462315 2.788418 63 V 0.462320 2.788405 64 V 0.482287 2.015566 65 V 0.482289 2.015503 66 V 0.482292 2.015500 67 V 0.500699 2.772065 68 V 0.500704 2.769188 69 V 0.501107 3.053493 70 V 0.501108 3.053740 71 V 0.501111 3.051044 72 V 0.534159 3.653322 73 V 0.569698 2.848209 74 V 0.569701 2.848213 75 V 0.569703 2.848196 76 V 0.707654 2.961025 77 V 0.718245 2.823761 78 V 0.718249 2.823769 79 V 0.718255 2.823724 80 V 0.991668 4.975700 81 V 0.991673 4.975740 82 V 0.991676 4.975718 83 V 1.126525 6.526606 84 V 1.126532 6.526587 85 V 1.292272 3.307029 86 V 1.446708 5.317226 87 V 1.446712 5.317217 88 V 1.446713 5.317189 89 V 15.891518 29.850921 Orbital energies and kinetic energies (beta): 1 2 1 O -233.852184 300.593580 2 O -27.028695 54.885842 3 O -23.240410 53.621697 4 O -23.240410 53.621698 5 O -23.240409 53.621698 6 O -14.241923 21.986322 7 O -14.241882 21.986753 8 O -14.241879 21.986754 9 O -14.241876 21.986753 10 O -3.184373 11.445858 11 O -2.106217 9.767820 12 O -2.106217 9.767823 13 O -2.106215 9.767815 14 O -1.155312 1.868308 15 O -1.145489 1.934870 16 O -1.145487 1.934867 17 O -1.145486 1.934868 18 O -0.804588 1.299413 19 O -0.804587 1.299421 20 O -0.804586 1.299424 21 O -0.803141 1.324377 22 O -0.803140 1.324385 23 O -0.787956 1.375378 24 O -0.787955 1.375379 25 O -0.787955 1.375377 26 O -0.694998 1.779256 27 O -0.660171 2.154362 28 O -0.660168 2.154365 29 O -0.660167 2.154366 30 V -0.395559 5.275706 31 V -0.395556 5.275716 32 V -0.376143 0.897383 33 V -0.355727 4.815622 34 V -0.355724 4.815843 35 V -0.355720 4.816266 36 V -0.314377 1.566209 37 V -0.314376 1.566430 38 V -0.314364 1.565927 39 V -0.258305 1.219397 40 V -0.258305 1.219362 41 V -0.258304 1.219399 42 V -0.219115 1.270265 43 V -0.219114 1.270265 44 V -0.219114 1.270267 45 V -0.206957 1.795196 46 V -0.206956 1.795199 47 V -0.120874 1.245559 48 V -0.120865 1.245490 49 V -0.120837 1.245541 50 V -0.084769 2.019885 51 V -0.045093 1.114967 52 V 0.096670 3.170751 53 V 0.096681 3.170809 54 V 0.096690 3.170716 55 V 0.227823 2.684073 56 V 0.227836 2.684062 57 V 0.319072 2.491192 58 V 0.418419 2.556565 59 V 0.418420 2.556570 60 V 0.418420 2.556575 61 V 0.467835 2.767941 62 V 0.467837 2.767903 63 V 0.467843 2.767889 64 V 0.486945 2.005704 65 V 0.486947 2.005644 66 V 0.486950 2.005644 67 V 0.503606 2.773390 68 V 0.503610 2.771015 69 V 0.504046 3.063467 70 V 0.504047 3.063719 71 V 0.504050 3.061525 72 V 0.570465 3.959533 73 V 0.579063 2.865581 74 V 0.579065 2.865581 75 V 0.579068 2.865566 76 V 0.710860 2.968387 77 V 0.729553 2.859932 78 V 0.729557 2.859939 79 V 0.729562 2.859898 80 V 1.040479 4.819537 81 V 1.040485 4.819579 82 V 1.040487 4.819557 83 V 1.221934 6.837461 84 V 1.221939 6.837445 85 V 1.302568 3.297404 86 V 1.508974 5.763321 87 V 1.508979 5.763289 88 V 1.508979 5.763318 89 V 16.019805 29.846677 Total kinetic energy from orbitals= 1.373105378288D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Mn(55) 0.51026 112.80417 40.25133 37.62742 2 H(1) 0.00883 7.89122 2.81578 2.63223 3 H(1) 0.00883 7.89136 2.81583 2.63227 4 H(1) 0.00883 7.89115 2.81576 2.63220 5 H(1) 0.00883 7.89204 2.81608 2.63250 6 H(1) 0.00883 7.89198 2.81605 2.63248 7 H(1) 0.00883 7.89147 2.81587 2.63231 8 H(1) 0.00883 7.89095 2.81569 2.63214 9 H(1) 0.00883 7.89081 2.81564 2.63209 10 H(1) 0.00883 7.89089 2.81566 2.63212 11 H(1) 0.00883 7.89131 2.81581 2.63226 12 H(1) 0.00883 7.89117 2.81577 2.63221 13 H(1) 0.00883 7.89128 2.81581 2.63225 14 N(14) 0.00331 0.21411 0.07640 0.07142 15 N(14) 0.00331 0.21410 0.07640 0.07142 16 N(14) 0.00332 0.21469 0.07661 0.07161 17 N(14) 0.00331 0.21415 0.07641 0.07143 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000011 0.000003 -0.000014 2 Atom 0.024575 -0.031177 0.006601 3 Atom -0.045706 0.039105 0.006601 4 Atom -0.045706 -0.041348 0.087054 5 Atom -0.045706 0.070802 -0.025096 6 Atom -0.045706 0.070802 -0.025096 7 Atom 0.024573 0.025491 -0.050064 8 Atom 0.066836 -0.016771 -0.050064 9 Atom 0.066837 -0.041797 -0.025040 10 Atom 0.066838 -0.041686 -0.025151 11 Atom -0.045711 0.039047 0.006663 12 Atom 0.024576 -0.031114 0.006538 13 Atom -0.045701 -0.041353 0.087054 14 Atom -0.082132 -0.041061 0.123192 15 Atom -0.082123 -0.041051 0.123174 16 Atom 0.246377 -0.123189 -0.123188 17 Atom -0.082120 0.205304 -0.123184 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000010 0.000000 0.000000 2 Atom 0.032972 0.057111 0.032715 3 Atom 0.008125 0.011809 0.064749 4 Atom 0.006164 0.012940 0.018300 5 Atom -0.014287 0.001132 -0.046449 6 Atom -0.014287 -0.001132 0.046450 7 Atom -0.065946 0.000000 0.000000 8 Atom -0.051005 -0.000099 0.000064 9 Atom 0.025415 0.044220 0.014383 10 Atom 0.025587 -0.044121 -0.014447 11 Atom 0.008043 -0.011759 -0.064781 12 Atom 0.033053 -0.057064 -0.032751 13 Atom 0.006165 -0.013037 -0.018232 14 Atom 0.058065 0.100578 0.142240 15 Atom 0.058067 -0.100583 -0.142247 16 Atom -0.000004 0.000005 0.000002 17 Atom -0.116136 0.000000 0.000005 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 -0.002 -0.001 -0.001 -0.0117 -0.0206 0.9997 1 Mn(55) Bbb 0.0000 0.000 0.000 0.000 0.5659 0.8241 0.0236 Bcc 0.0000 0.002 0.001 0.001 0.8244 -0.5660 -0.0020 Baa -0.0501 -26.712 -9.531 -8.910 0.0000 0.8660 -0.5000 2 H(1) Bbb -0.0409 -21.831 -7.790 -7.282 0.7096 -0.3524 -0.6102 Bcc 0.0910 48.542 17.321 16.192 0.7047 0.3548 0.6145 Baa -0.0501 -26.712 -9.532 -8.910 0.8165 0.2886 -0.5000 3 H(1) Bbb -0.0409 -21.830 -7.790 -7.282 0.5687 -0.5515 0.6103 Bcc 0.0910 48.542 17.321 16.192 0.0996 0.7826 0.6145 Baa -0.0501 -26.712 -9.531 -8.910 0.8165 -0.5774 0.0000 4 H(1) Bbb -0.0409 -21.830 -7.790 -7.282 0.5687 0.8042 -0.1725 Bcc 0.0910 48.542 17.321 16.192 0.0996 0.1409 0.9850 Baa -0.0501 -26.712 -9.531 -8.910 0.8165 0.2887 0.5000 5 H(1) Bbb -0.0409 -21.830 -7.790 -7.282 -0.5687 0.2527 0.7828 Bcc 0.0910 48.542 17.321 16.192 -0.0996 0.9235 -0.3705 Baa -0.0501 -26.712 -9.531 -8.910 0.8165 0.2887 -0.5000 6 H(1) Bbb -0.0409 -21.830 -7.790 -7.282 0.5687 -0.2527 0.7827 Bcc 0.0910 48.542 17.321 16.192 -0.0996 0.9235 0.3705 Baa -0.0501 -26.712 -9.531 -8.910 0.0000 0.0000 1.0000 7 H(1) Bbb -0.0409 -21.830 -7.790 -7.282 0.7096 0.7046 0.0000 Bcc 0.0910 48.542 17.321 16.192 -0.7046 0.7096 0.0000 Baa -0.0501 -26.712 -9.532 -8.910 0.0000 -0.0019 1.0000 8 H(1) Bbb -0.0409 -21.830 -7.790 -7.282 0.4278 0.9038 0.0017 Bcc 0.0910 48.542 17.321 16.192 0.9039 -0.4278 -0.0008 Baa -0.0501 -26.712 -9.532 -8.910 0.0000 0.8670 -0.4984 9 H(1) Bbb -0.0409 -21.830 -7.790 -7.282 -0.4278 0.4505 0.7836 Bcc 0.0910 48.542 17.321 16.192 0.9039 0.2132 0.3709 Baa -0.0501 -26.712 -9.531 -8.910 0.0000 0.8651 0.5016 10 H(1) Bbb -0.0409 -21.830 -7.790 -7.282 0.4278 -0.4534 0.7819 Bcc 0.0910 48.542 17.321 16.192 0.9039 0.2146 -0.3701 Baa -0.0501 -26.712 -9.532 -8.910 0.8156 0.2902 0.5005 11 H(1) Bbb -0.0409 -21.830 -7.789 -7.282 -0.5701 0.5510 0.6094 Bcc 0.0910 48.542 17.321 16.192 0.0989 0.7824 -0.6149 Baa -0.0501 -26.712 -9.531 -8.910 -0.0018 0.8663 0.4995 12 H(1) Bbb -0.0409 -21.830 -7.790 -7.282 0.7095 -0.3509 0.6111 Bcc 0.0910 48.542 17.321 16.192 0.7047 0.3555 -0.6141 Baa -0.0501 -26.712 -9.531 -8.910 0.8174 -0.5761 0.0011 13 H(1) Bbb -0.0409 -21.831 -7.790 -7.282 0.5673 0.8052 0.1725 Bcc 0.0910 48.542 17.321 16.192 -0.1003 -0.1404 0.9850 Baa -0.1232 -4.751 -1.695 -1.585 0.9276 -0.0088 -0.3736 14 N(14) Bbb -0.1232 -4.751 -1.695 -1.585 -0.1689 0.8819 -0.4402 Bcc 0.2464 9.502 3.391 3.170 0.3333 0.4714 0.8165 Baa -0.1232 -4.751 -1.695 -1.585 0.7030 0.4528 0.5484 15 N(14) Bbb -0.1232 -4.751 -1.695 -1.585 -0.6282 0.7568 0.1805 Bcc 0.2464 9.502 3.391 3.170 -0.3333 -0.4714 0.8165 Baa -0.1232 -4.751 -1.695 -1.585 0.0000 0.7585 -0.6516 16 N(14) Bbb -0.1232 -4.751 -1.695 -1.585 0.0000 0.6516 0.7585 Bcc 0.2464 9.502 3.391 3.170 1.0000 0.0000 0.0000 Baa -0.1232 -4.751 -1.695 -1.585 -0.3635 -0.1285 0.9227 17 N(14) Bbb -0.1232 -4.751 -1.695 -1.585 0.8699 0.3076 0.3855 Bcc 0.2464 9.502 3.390 3.169 -0.3333 0.9428 0.0000 --------------------------------------------------------------------------------- Test job not archived. 1\1\GINC-LORDRIDTY4\SP\USVWN\6-31G\H12Mn1N4(2+,6)\LORDRI\09-Nov-2016\0 \\# lsda/6-31g geom=connectivity gfinput iop(6/7=3) nosymm\\Title Card Required\\2,6\Mn,0,-0.00875657,0.09632224,0.\H,0,1.69458773,0.9919677 3,1.55134441\H,0,0.26793453,2.00079301,1.55134304\H,0,0.2679136,0.4875 8494,2.42499509\H,0,0.26788135,-2.19942111,0.87365099\H,0,0.26788303,- 2.19942052,-0.87365202\H,0,1.69455503,-1.69503581,0.00000103\H,0,-2.26 541048,1.10515394,0.00195626\H,0,-2.26542911,-0.40635795,-0.8746278\H, 0,-2.26542966,-0.40974587,0.87267157\H,0,0.2663368,2.00022626,-1.55232 254\H,0,1.69458596,0.99366363,-1.55036601\H,0,0.26951309,0.48645579,-2 .42499399\N,0,0.62458773,0.99198258,1.55134379\N,0,0.62458773,0.991982 58,-1.55134379\N,0,-1.90875657,0.09634565,0.\N,0,0.62455503,-1.6950226 2,0.\\Version=IA32M-G09RevC.01\HF=-1373.5659711\S2=8.75451\S2-1=0.\S2A =8.750006\RMSD=1.063e-09\Dipole=0.0000339,-0.0000384,0.\Quadrupole=-0. 0217324,0.0440303,-0.0222979,-0.0058749,-0.0000004,0.0000001\PG=C01 [X (H12Mn1N4)]\\@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 9 15:42:20 2016.