Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/298915/Gau-12986.inp" -scrdir="/scratch/webmo-13362/298915/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12987. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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: EM64L-G09RevD.01 24-Apr-2013 27-Sep-2018 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --- NH3 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.01497 B2 1.01497 B3 1.01497 A1 107.20243 A2 107.20243 D1 114.83127 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.014972 3 1 0 0.969568 0.000000 -0.300176 4 1 0 -0.407168 -0.879930 -0.300176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.014972 0.000000 3 H 1.014972 1.633915 0.000000 4 H 1.014972 1.633915 1.633915 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.112360 2 1 0 0.000000 0.943341 -0.262174 3 1 0 -0.816957 -0.471671 -0.262174 4 1 0 0.816957 -0.471671 -0.262174 --------------------------------------------------------------------- Rotational constants (GHZ): 298.3187860 298.3187860 187.8336263 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9204102325 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 5.55D-03 NBF= 30 15 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 0 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. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1429588. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5838367594 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0043 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.29519 -0.85737 -0.46809 -0.46809 -0.27322 Alpha virt. eigenvalues -- 0.01107 0.08612 0.08612 0.11379 0.14983 Alpha virt. eigenvalues -- 0.14983 0.20032 0.48102 0.48102 0.61194 Alpha virt. eigenvalues -- 0.69668 0.69668 0.75561 0.87400 0.87400 Alpha virt. eigenvalues -- 0.92524 1.15017 1.40095 1.40095 1.51645 Alpha virt. eigenvalues -- 1.66521 1.66521 2.04512 2.23132 2.23132 Alpha virt. eigenvalues -- 2.39321 2.49055 2.49055 2.57750 2.57750 Alpha virt. eigenvalues -- 2.79307 3.99796 4.59795 4.59795 4.82174 Alpha virt. eigenvalues -- 4.82174 4.84209 5.21333 5.21333 35.61522 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.29519 -0.85737 -0.46809 -0.46809 -0.27322 1 1 N 1S 0.55737 -0.11187 0.00000 0.00000 -0.03764 2 2S 0.46576 -0.17571 0.00000 0.00000 -0.06097 3 2PX 0.00000 0.00000 0.00000 0.22326 0.00000 4 2PY 0.00000 0.00000 0.22326 0.00000 0.00000 5 2PZ -0.00116 -0.04602 0.00000 0.00000 0.25757 6 3S 0.01501 0.48361 0.00000 0.00000 0.18236 7 3PX 0.00000 0.00000 0.00000 0.31406 0.00000 8 3PY 0.00000 0.00000 0.31406 0.00000 0.00000 9 3PZ -0.00134 -0.06683 0.00000 0.00000 0.36994 10 4S -0.00106 0.31053 0.00000 0.00000 0.25032 11 4PX 0.00000 0.00000 0.00000 0.20569 0.00000 12 4PY 0.00000 0.00000 0.20569 0.00000 0.00000 13 4PZ -0.00124 -0.02638 0.00000 0.00000 0.37449 14 5S -0.00395 0.04725 0.00000 0.00000 -0.06897 15 5PX 0.00000 0.00000 0.00000 0.02071 0.00000 16 5PY 0.00000 0.00000 0.02071 0.00000 0.00000 17 5PZ 0.00133 -0.01038 0.00000 0.00000 0.14254 18 6D 0 -0.00027 -0.00349 0.00000 0.00000 -0.00395 19 6D+1 0.00000 0.00000 0.00000 -0.01039 0.00000 20 6D-1 0.00000 0.00000 -0.01039 0.00000 0.00000 21 6D+2 0.00000 0.00000 -0.00877 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 -0.00877 0.00000 23 7D 0 -0.00071 -0.00078 0.00000 0.00000 -0.03093 24 7D+1 0.00000 0.00000 0.00000 -0.02037 0.00000 25 7D-1 0.00000 0.00000 -0.02037 0.00000 0.00000 26 7D+2 0.00000 0.00000 -0.00066 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 -0.00066 0.00000 28 2 H 1S 0.00010 0.09314 0.17581 0.00000 -0.04156 29 2S -0.00340 0.09633 0.23687 0.00000 -0.06652 30 3S 0.00285 -0.01494 0.08349 0.00000 0.01793 31 4PX 0.00000 0.00000 0.00000 0.01479 0.00000 32 4PY 0.00181 -0.02078 -0.02077 0.00000 0.00982 33 4PZ -0.00067 0.00560 0.01433 0.00000 0.01908 34 3 H 1S 0.00010 0.09314 -0.08790 -0.15225 -0.04156 35 2S -0.00340 0.09633 -0.11844 -0.20514 -0.06652 36 3S 0.00285 -0.01494 -0.04175 -0.07231 0.01793 37 4PX -0.00157 0.01799 -0.01540 -0.01188 -0.00850 38 4PY -0.00091 0.01039 0.00590 -0.01540 -0.00491 39 4PZ -0.00067 0.00560 -0.00717 -0.01241 0.01908 40 4 H 1S 0.00010 0.09314 -0.08790 0.15225 -0.04156 41 2S -0.00340 0.09633 -0.11844 0.20514 -0.06652 42 3S 0.00285 -0.01494 -0.04175 0.07231 0.01793 43 4PX 0.00157 -0.01799 0.01540 -0.01188 0.00850 44 4PY -0.00091 0.01039 0.00590 0.01540 -0.00491 45 4PZ -0.00067 0.00560 -0.00717 0.01241 0.01908 6 7 8 9 10 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.01107 0.08612 0.08612 0.11379 0.14983 1 1 N 1S 0.04203 0.00000 0.00000 0.02684 0.00000 2 2S 0.06801 0.00000 0.00000 0.04236 0.00000 3 2PX 0.00000 -0.11029 0.00000 0.00000 0.13588 4 2PY 0.00000 0.00000 -0.11029 0.00000 0.00000 5 2PZ 0.06446 0.00000 0.00000 -0.10779 0.00000 6 3S -0.17959 0.00000 0.00000 -0.09703 0.00000 7 3PX 0.00000 -0.16327 0.00000 0.00000 0.14534 8 3PY 0.00000 0.00000 -0.16327 0.00000 0.00000 9 3PZ 0.12414 0.00000 0.00000 -0.10663 0.00000 10 4S -0.79498 0.00000 0.00000 -0.63609 0.00000 11 4PX 0.00000 -0.54814 0.00000 0.00000 0.68926 12 4PY 0.00000 0.00000 -0.54814 0.00000 0.00000 13 4PZ 0.16459 0.00000 0.00000 -0.40960 0.00000 14 5S 2.78060 0.00000 0.00000 -0.80568 0.00000 15 5PX 0.00000 1.50534 0.00000 0.00000 1.66342 16 5PY 0.00000 0.00000 1.50534 0.00000 0.00000 17 5PZ -0.68774 0.00000 0.00000 1.42293 0.00000 18 6D 0 -0.00010 0.00000 0.00000 0.00149 0.00000 19 6D+1 0.00000 0.00209 0.00000 0.00000 0.00650 20 6D-1 0.00000 0.00000 0.00209 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00041 0.00000 0.00000 22 6D-2 0.00000 0.00041 0.00000 0.00000 0.01046 23 7D 0 0.00803 0.00000 0.00000 0.00590 0.00000 24 7D+1 0.00000 0.05136 0.00000 0.00000 0.00489 25 7D-1 0.00000 0.00000 0.05136 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.05036 0.00000 0.00000 27 7D-2 0.00000 0.05036 0.00000 0.00000 0.03735 28 2 H 1S 0.00043 0.00000 -0.02498 0.02419 0.00000 29 2S 0.18403 0.00000 0.21191 -0.00291 0.00000 30 3S -0.68190 0.00000 -0.51712 0.63515 0.00000 31 4PX 0.00000 0.01247 0.00000 0.00000 0.01859 32 4PY 0.00307 0.00000 -0.01029 0.00057 0.00000 33 4PZ 0.00044 0.00000 0.00614 0.00933 0.00000 34 3 H 1S 0.00043 0.02163 0.01249 0.02419 0.07951 35 2S 0.18403 -0.18352 -0.10596 -0.00291 0.09603 36 3S -0.68190 0.44784 0.25856 0.63515 2.61047 37 4PX -0.00266 -0.00460 -0.00985 -0.00050 -0.00917 38 4PY -0.00153 -0.00985 0.00678 -0.00029 -0.01603 39 4PZ 0.00044 -0.00532 -0.00307 0.00933 -0.01667 40 4 H 1S 0.00043 -0.02163 0.01249 0.02419 -0.07951 41 2S 0.18403 0.18352 -0.10596 -0.00291 -0.09603 42 3S -0.68190 -0.44784 0.25856 0.63515 -2.61047 43 4PX 0.00266 -0.00460 0.00985 0.00050 -0.00917 44 4PY -0.00153 0.00985 0.00678 -0.00029 0.01603 45 4PZ 0.00044 0.00532 -0.00307 0.00933 0.01667 11 12 13 14 15 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.14983 0.20032 0.48102 0.48102 0.61194 1 1 N 1S 0.00000 -0.03946 0.00000 0.00000 0.02760 2 2S 0.00000 -0.06208 0.00000 0.00000 0.04706 3 2PX 0.00000 0.00000 -0.06388 0.00000 0.00000 4 2PY -0.13588 0.00000 0.00000 0.06388 0.00000 5 2PZ 0.00000 -0.09125 0.00000 0.00000 -0.01039 6 3S 0.00000 0.12331 0.00000 0.00000 -0.04820 7 3PX 0.00000 0.00000 -0.22279 0.00000 0.00000 8 3PY -0.14534 0.00000 0.00000 0.22279 0.00000 9 3PZ 0.00000 -0.10267 0.00000 0.00000 -0.01989 10 4S 0.00000 1.43905 0.00000 0.00000 -1.39537 11 4PX 0.00000 0.00000 -1.25747 0.00000 0.00000 12 4PY -0.68926 0.00000 0.00000 1.25747 0.00000 13 4PZ 0.00000 -0.52508 0.00000 0.00000 0.96940 14 5S 0.00000 6.65864 0.00000 0.00000 4.85916 15 5PX 0.00000 0.00000 1.88811 0.00000 0.00000 16 5PY -1.66342 0.00000 0.00000 -1.88811 0.00000 17 5PZ 0.00000 -1.18863 0.00000 0.00000 -1.23273 18 6D 0 0.00000 0.00734 0.00000 0.00000 -0.01540 19 6D+1 0.00000 0.00000 -0.02051 0.00000 0.00000 20 6D-1 -0.00650 0.00000 0.00000 0.02051 0.00000 21 6D+2 -0.01046 0.00000 0.00000 0.02618 0.00000 22 6D-2 0.00000 0.00000 -0.02618 0.00000 0.00000 23 7D 0 0.00000 0.03751 0.00000 0.00000 -0.08895 24 7D+1 0.00000 0.00000 0.12914 0.00000 0.00000 25 7D-1 -0.00489 0.00000 0.00000 -0.12914 0.00000 26 7D+2 -0.03735 0.00000 0.00000 -0.07280 0.00000 27 7D-2 0.00000 0.00000 0.07280 0.00000 0.00000 28 2 H 1S 0.09181 -0.06672 0.00000 -0.13240 0.08721 29 2S 0.11088 -0.06498 0.00000 -2.01625 1.65783 30 3S 3.01431 -3.10568 0.00000 3.37589 -2.63070 31 4PX 0.00000 0.00000 -0.03584 0.00000 0.00000 32 4PY 0.01843 -0.00992 0.00000 0.09843 -0.03350 33 4PZ -0.01925 -0.00343 0.00000 -0.02170 0.04288 34 3 H 1S -0.04591 -0.06672 -0.11466 0.06620 0.08721 35 2S -0.05544 -0.06498 -1.74612 1.00812 1.65783 36 3S -1.50716 -3.10568 2.92360 -1.68794 -2.63070 37 4PX 0.01603 0.00859 -0.08278 0.02710 0.02902 38 4PY -0.00934 0.00496 -0.02710 0.05149 0.01675 39 4PZ 0.00962 -0.00343 -0.01879 0.01085 0.04288 40 4 H 1S -0.04591 -0.06672 0.11466 0.06620 0.08721 41 2S -0.05544 -0.06498 1.74612 1.00812 1.65783 42 3S -1.50716 -3.10568 -2.92360 -1.68794 -2.63070 43 4PX -0.01603 -0.00859 -0.08278 -0.02710 -0.02902 44 4PY -0.00934 0.00496 0.02710 0.05149 0.01675 45 4PZ 0.00962 -0.00343 0.01879 0.01085 0.04288 16 17 18 19 20 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.69668 0.69668 0.75561 0.87400 0.87400 1 1 N 1S 0.00000 0.00000 0.03171 0.00000 0.00000 2 2S 0.00000 0.00000 0.06047 0.00000 0.00000 3 2PX -0.28547 0.00000 0.00000 0.00000 0.00286 4 2PY 0.00000 -0.28547 0.00000 0.00286 0.00000 5 2PZ 0.00000 0.00000 0.26739 0.00000 0.00000 6 3S 0.00000 0.00000 -0.51679 0.00000 0.00000 7 3PX -0.67973 0.00000 0.00000 0.00000 -0.01786 8 3PY 0.00000 -0.67973 0.00000 -0.01786 0.00000 9 3PZ 0.00000 0.00000 0.77656 0.00000 0.00000 10 4S 0.00000 0.00000 1.73968 0.00000 0.00000 11 4PX 2.22121 0.00000 0.00000 0.00000 0.38520 12 4PY 0.00000 2.22121 0.00000 0.38520 0.00000 13 4PZ 0.00000 0.00000 -1.73470 0.00000 0.00000 14 5S 0.00000 0.00000 2.38867 0.00000 0.00000 15 5PX -0.36641 0.00000 0.00000 0.00000 -0.15155 16 5PY 0.00000 -0.36641 0.00000 -0.15155 0.00000 17 5PZ 0.00000 0.00000 0.12206 0.00000 0.00000 18 6D 0 0.00000 0.00000 -0.01135 0.00000 0.00000 19 6D+1 0.01490 0.00000 0.00000 0.00000 0.00903 20 6D-1 0.00000 0.01490 0.00000 0.00903 0.00000 21 6D+2 0.00000 0.00623 0.00000 -0.00598 0.00000 22 6D-2 0.00623 0.00000 0.00000 0.00000 -0.00598 23 7D 0 0.00000 0.00000 0.03013 0.00000 0.00000 24 7D+1 -0.27327 0.00000 0.00000 0.00000 0.55503 25 7D-1 0.00000 -0.27327 0.00000 0.55503 0.00000 26 7D+2 0.00000 -0.22330 0.00000 -0.47587 0.00000 27 7D-2 -0.22330 0.00000 0.00000 0.00000 -0.47587 28 2 H 1S 0.00000 0.02806 0.05454 0.00372 0.00000 29 2S 0.00000 -0.70604 -0.12093 -0.27476 0.00000 30 3S 0.00000 -0.73865 -1.36890 0.15288 0.00000 31 4PX -0.01730 0.00000 0.00000 0.00000 -0.17697 32 4PY 0.00000 0.23279 0.12462 0.09136 0.00000 33 4PZ 0.00000 -0.10051 -0.04155 0.16686 0.00000 34 3 H 1S -0.02430 -0.01403 0.05454 -0.00186 -0.00322 35 2S 0.61145 0.35302 -0.12093 0.13738 0.23795 36 3S 0.63969 0.36933 -1.36890 -0.07644 -0.13240 37 4PX 0.17027 0.10829 -0.10793 0.11619 0.02428 38 4PY 0.10829 0.04522 -0.06231 -0.10988 0.11619 39 4PZ 0.08704 0.05025 -0.04155 -0.08343 -0.14450 40 4 H 1S 0.02430 -0.01403 0.05454 -0.00186 0.00322 41 2S -0.61145 0.35302 -0.12093 0.13738 -0.23795 42 3S -0.63969 0.36933 -1.36890 -0.07644 0.13240 43 4PX 0.17027 -0.10829 0.10793 -0.11619 0.02428 44 4PY -0.10829 0.04522 -0.06231 -0.10988 -0.11619 45 4PZ -0.08704 0.05025 -0.04155 -0.08343 0.14450 21 22 23 24 25 (A1)--V (A1)--V (E)--V (E)--V (A2)--V Eigenvalues -- 0.92524 1.15017 1.40095 1.40095 1.51645 1 1 N 1S 0.10430 0.03510 0.00000 0.00000 0.00000 2 2S 0.20203 0.07228 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.02119 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.02119 0.00000 5 2PZ -0.05616 -0.01974 0.00000 0.00000 0.00000 6 3S -1.58054 -0.84282 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31597 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.31597 0.00000 9 3PZ -0.41059 -0.10588 0.00000 0.00000 0.00000 10 4S 3.50200 3.61971 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 2.09062 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -2.09062 0.00000 13 4PZ 0.23613 -1.19646 0.00000 0.00000 0.00000 14 5S 0.60277 -0.26613 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 -0.93619 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.93619 0.00000 17 5PZ -0.57249 0.10592 0.00000 0.00000 0.00000 18 6D 0 0.00788 -0.00111 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 -0.00674 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00674 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00815 0.00000 22 6D-2 0.00000 0.00000 -0.00815 0.00000 0.00000 23 7D 0 0.13440 -1.06856 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 -1.07810 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 1.07810 0.00000 26 7D+2 0.00000 0.00000 0.00000 1.37789 0.00000 27 7D-2 0.00000 0.00000 -1.37789 0.00000 0.00000 28 2 H 1S 0.03258 0.01139 0.00000 -0.16720 0.00000 29 2S -0.45135 -1.56337 0.00000 3.18815 0.00000 30 3S -0.76253 0.10446 0.00000 -1.82726 0.00000 31 4PX 0.00000 0.00000 -0.01434 0.00000 0.61833 32 4PY 0.16865 0.16960 0.00000 -0.19902 0.00000 33 4PZ -0.12467 0.04482 0.00000 0.13000 0.00000 34 3 H 1S 0.03258 0.01139 -0.14480 0.08360 0.00000 35 2S -0.45135 -1.56337 2.76102 -1.59408 0.00000 36 3S -0.76253 0.10446 -1.58245 0.91363 0.00000 37 4PX -0.14605 -0.14688 0.14568 -0.09238 -0.30917 38 4PY -0.08432 -0.08480 0.09238 -0.03900 0.53549 39 4PZ -0.12467 0.04482 0.11258 -0.06500 0.00000 40 4 H 1S 0.03258 0.01139 0.14480 0.08360 0.00000 41 2S -0.45135 -1.56337 -2.76102 -1.59408 0.00000 42 3S -0.76253 0.10446 1.58245 0.91363 0.00000 43 4PX 0.14605 0.14688 0.14568 0.09238 -0.30917 44 4PY -0.08432 -0.08480 -0.09238 -0.03900 -0.53549 45 4PZ -0.12467 0.04482 -0.11258 -0.06500 0.00000 26 27 28 29 30 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 1.66521 1.66521 2.04512 2.23132 2.23132 1 1 N 1S 0.00000 0.00000 -0.00919 0.00000 0.00000 2 2S 0.00000 0.00000 -0.02295 0.00000 0.00000 3 2PX 0.04476 0.00000 0.00000 0.00000 0.02544 4 2PY 0.00000 -0.04476 0.00000 0.02544 0.00000 5 2PZ 0.00000 0.00000 0.10102 0.00000 0.00000 6 3S 0.00000 0.00000 0.22741 0.00000 0.00000 7 3PX -0.05552 0.00000 0.00000 0.00000 -0.35393 8 3PY 0.00000 0.05552 0.00000 -0.35393 0.00000 9 3PZ 0.00000 0.00000 -0.03084 0.00000 0.00000 10 4S 0.00000 0.00000 -0.22711 0.00000 0.00000 11 4PX 0.61742 0.00000 0.00000 0.00000 0.40850 12 4PY 0.00000 -0.61742 0.00000 0.40850 0.00000 13 4PZ 0.00000 0.00000 0.90139 0.00000 0.00000 14 5S 0.00000 0.00000 -0.78947 0.00000 0.00000 15 5PX -0.11799 0.00000 0.00000 0.00000 -0.03267 16 5PY 0.00000 0.11799 0.00000 -0.03267 0.00000 17 5PZ 0.00000 0.00000 -0.01926 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00689 0.00000 0.00000 19 6D+1 -0.01167 0.00000 0.00000 0.00000 -0.01662 20 6D-1 0.00000 0.01167 0.00000 -0.01662 0.00000 21 6D+2 0.00000 0.00626 0.00000 -0.01604 0.00000 22 6D-2 -0.00626 0.00000 0.00000 0.00000 -0.01604 23 7D 0 0.00000 0.00000 -0.87062 0.00000 0.00000 24 7D+1 0.42260 0.00000 0.00000 0.00000 -0.67978 25 7D-1 0.00000 -0.42260 0.00000 -0.67978 0.00000 26 7D+2 0.00000 -0.03288 0.00000 1.18719 0.00000 27 7D-2 0.03288 0.00000 0.00000 0.00000 1.18719 28 2 H 1S 0.00000 0.00085 0.10116 -0.02864 0.00000 29 2S 0.00000 0.13295 -0.18704 0.41005 0.00000 30 3S 0.00000 -0.01601 0.44354 -0.14988 0.00000 31 4PX -0.44070 0.00000 0.00000 0.00000 -1.08729 32 4PY 0.00000 0.37668 -0.25137 -0.17645 0.00000 33 4PZ 0.00000 0.75444 -0.77503 0.67498 0.00000 34 3 H 1S 0.00074 -0.00043 0.10116 0.01432 0.02481 35 2S 0.11514 -0.06648 -0.18704 -0.20503 -0.35512 36 3S -0.01387 0.00801 0.44354 0.07494 0.12980 37 4PX -0.39268 -0.02772 0.21770 0.39441 -0.40416 38 4PY 0.02772 0.42469 0.12569 -0.85958 0.39441 39 4PZ 0.65336 -0.37722 -0.77503 -0.33749 -0.58455 40 4 H 1S -0.00074 -0.00043 0.10116 0.01432 -0.02481 41 2S -0.11514 -0.06648 -0.18704 -0.20503 0.35512 42 3S 0.01387 0.00801 0.44354 0.07494 -0.12980 43 4PX -0.39268 0.02772 -0.21770 -0.39441 -0.40416 44 4PY -0.02772 0.42469 0.12569 -0.85958 -0.39441 45 4PZ -0.65336 -0.37722 -0.77503 -0.33749 0.58455 31 32 33 34 35 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 2.39321 2.49055 2.49055 2.57750 2.57750 1 1 N 1S -0.04035 0.00000 0.00000 0.00000 0.00000 2 2S -0.06939 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.46536 0.00000 0.00000 -0.04199 4 2PY 0.00000 0.00000 0.46536 0.04199 0.00000 5 2PZ -0.16504 0.00000 0.00000 0.00000 0.00000 6 3S 0.21233 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.74277 0.00000 0.00000 1.07066 8 3PY 0.00000 0.00000 0.74277 -1.07066 0.00000 9 3PZ -0.05260 0.00000 0.00000 0.00000 0.00000 10 4S 0.50855 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 1.88184 0.00000 0.00000 1.24927 12 4PY 0.00000 0.00000 1.88184 -1.24927 0.00000 13 4PZ 0.08032 0.00000 0.00000 0.00000 0.00000 14 5S 2.85420 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 -0.14209 0.00000 0.00000 -0.83084 16 5PY 0.00000 0.00000 -0.14209 0.83084 0.00000 17 5PZ -0.59156 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.04775 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.03330 0.00000 0.00000 -0.02425 20 6D-1 0.00000 0.00000 0.03330 0.02425 0.00000 21 6D+2 0.00000 0.00000 0.05817 0.01432 0.00000 22 6D-2 0.00000 0.05817 0.00000 0.00000 -0.01432 23 7D 0 -0.36769 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 -1.07279 0.00000 0.00000 -0.43583 25 7D-1 0.00000 0.00000 -1.07279 0.43583 0.00000 26 7D+2 0.00000 0.00000 -1.03798 0.10076 0.00000 27 7D-2 0.00000 -1.03798 0.00000 0.00000 -0.10076 28 2 H 1S -0.84666 0.00000 -0.75000 -1.08805 0.00000 29 2S 1.08588 0.00000 -1.73808 3.28234 0.00000 30 3S -1.74736 0.00000 -0.30640 -1.83225 0.00000 31 4PX 0.00000 -0.19954 0.00000 0.00000 -0.31318 32 4PY 0.29341 0.00000 1.22880 -1.05446 0.00000 33 4PZ -0.24261 0.00000 -0.42041 0.35006 0.00000 34 3 H 1S -0.84666 0.64952 0.37500 0.54402 -0.94228 35 2S 1.08588 1.50522 0.86904 -1.64117 2.84259 36 3S -1.74736 0.26535 0.15320 0.91612 -1.58677 37 4PX -0.25410 0.87172 0.61849 -0.59221 0.71255 38 4PY -0.14670 0.61849 0.15754 -0.02873 0.59221 39 4PZ -0.24261 0.36408 0.21020 -0.17503 0.30316 40 4 H 1S -0.84666 -0.64952 0.37500 0.54402 0.94228 41 2S 1.08588 -1.50522 0.86904 -1.64117 -2.84259 42 3S -1.74736 -0.26535 0.15320 0.91612 1.58677 43 4PX 0.25410 0.87172 -0.61849 0.59221 0.71255 44 4PY -0.14670 -0.61849 0.15754 -0.02873 -0.59221 45 4PZ -0.24261 -0.36408 0.21020 -0.17503 -0.30316 36 37 38 39 40 (A1)--V (A1)--V (E)--V (E)--V (E)--V Eigenvalues -- 2.79307 3.99796 4.59795 4.59795 4.82174 1 1 N 1S -0.07972 0.03203 0.00000 0.00000 0.00000 2 2S -0.18259 0.06253 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -1.14055 0.00000 -0.27937 4 2PY 0.00000 0.00000 0.00000 -1.14055 0.00000 5 2PZ -0.20647 -1.28790 0.00000 0.00000 0.00000 6 3S 1.15288 -0.34615 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 2.24431 0.00000 0.58920 8 3PY 0.00000 0.00000 0.00000 2.24431 0.00000 9 3PZ -0.61053 1.87468 0.00000 0.00000 0.00000 10 4S 4.36178 -1.58168 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.81781 0.00000 0.42599 12 4PY 0.00000 0.00000 0.00000 0.81781 0.00000 13 4PZ -1.45337 -0.31180 0.00000 0.00000 0.00000 14 5S -1.75577 0.55326 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 -0.23709 0.00000 -0.11612 16 5PY 0.00000 0.00000 0.00000 -0.23709 0.00000 17 5PZ 0.46702 0.13781 0.00000 0.00000 0.00000 18 6D 0 0.00009 -0.10810 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.07367 0.00000 1.01011 20 6D-1 0.00000 0.00000 0.00000 0.07367 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.60348 0.00000 22 6D-2 0.00000 0.00000 0.60348 0.00000 -0.48758 23 7D 0 -0.48208 0.18955 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 -0.82351 0.00000 -0.85531 25 7D-1 0.00000 0.00000 0.00000 -0.82351 0.00000 26 7D+2 0.00000 0.00000 0.00000 -1.16873 0.00000 27 7D-2 0.00000 0.00000 -1.16873 0.00000 0.13848 28 2 H 1S 0.46135 0.06948 0.00000 -0.47702 0.00000 29 2S -2.94426 0.81134 0.00000 -1.95309 0.00000 30 3S 0.97399 -0.23737 0.00000 0.63168 0.00000 31 4PX 0.00000 0.00000 -0.12734 0.00000 -0.24256 32 4PY 1.12818 -0.44991 0.00000 0.82460 0.00000 33 4PZ -0.30954 0.03465 0.00000 -0.36665 0.00000 34 3 H 1S 0.46135 0.06948 0.41311 0.23851 0.08992 35 2S -2.94426 0.81134 1.69143 0.97655 0.59037 36 3S 0.97399 -0.23737 -0.54705 -0.31584 -0.19709 37 4PX -0.97703 0.38963 0.58661 0.41220 0.14171 38 4PY -0.56409 0.22495 0.41220 0.11064 0.22186 39 4PZ -0.30954 0.03465 0.31752 0.18332 -0.02747 40 4 H 1S 0.46135 0.06948 -0.41311 0.23851 -0.08992 41 2S -2.94426 0.81134 -1.69143 0.97655 -0.59037 42 3S 0.97399 -0.23737 0.54705 -0.31584 0.19709 43 4PX 0.97703 -0.38963 0.58661 -0.41220 0.14171 44 4PY -0.56409 0.22495 -0.41220 0.11064 -0.22186 45 4PZ -0.30954 0.03465 -0.31752 0.18332 0.02747 41 42 43 44 45 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 4.82174 4.84209 5.21333 5.21333 35.61522 1 1 N 1S 0.00000 0.01304 0.00000 0.00000 -2.14915 2 2S 0.00000 0.02276 0.00000 0.00000 2.28728 3 2PX 0.00000 0.00000 0.00000 -0.66929 0.00000 4 2PY -0.27937 0.00000 -0.66929 0.00000 0.00000 5 2PZ 0.00000 -0.13749 0.00000 0.00000 -0.02774 6 3S 0.00000 -0.19083 0.00000 0.00000 -0.44961 7 3PX 0.00000 0.00000 0.00000 1.63929 0.00000 8 3PY 0.58920 0.00000 1.63929 0.00000 0.00000 9 3PZ 0.00000 0.29501 0.00000 0.00000 0.13285 10 4S 0.00000 -0.02833 0.00000 0.00000 -0.13821 11 4PX 0.00000 0.00000 0.00000 0.16534 0.00000 12 4PY 0.42599 0.00000 0.16534 0.00000 0.00000 13 4PZ 0.00000 -0.05886 0.00000 0.00000 0.08518 14 5S 0.00000 0.17384 0.00000 0.00000 0.23276 15 5PX 0.00000 0.00000 0.00000 -0.08660 0.00000 16 5PY -0.11612 0.00000 -0.08660 0.00000 0.00000 17 5PZ 0.00000 -0.01155 0.00000 0.00000 -0.06665 18 6D 0 0.00000 1.13764 0.00000 0.00000 0.01247 19 6D+1 0.00000 0.00000 0.00000 -0.56339 0.00000 20 6D-1 1.01011 0.00000 -0.56339 0.00000 0.00000 21 6D+2 -0.48758 0.00000 -0.88256 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 -0.88256 0.00000 23 7D 0 0.00000 -0.60343 0.00000 0.00000 0.05216 24 7D+1 0.00000 0.00000 0.00000 -0.18362 0.00000 25 7D-1 -0.85531 0.00000 -0.18362 0.00000 0.00000 26 7D+2 0.13848 0.00000 0.03386 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.03386 0.00000 28 2 H 1S -0.10383 0.03918 -0.28014 0.00000 -0.00691 29 2S -0.68170 -0.00929 -0.91807 0.00000 0.25110 30 3S 0.22758 -0.04891 0.25473 0.00000 -0.15379 31 4PX 0.00000 0.00000 0.00000 -0.15690 0.00000 32 4PY 0.26980 -0.16177 0.83912 0.00000 -0.12975 33 4PZ 0.03172 -0.03985 -0.32174 0.00000 0.04441 34 3 H 1S 0.05191 0.03918 0.14007 0.24261 -0.00691 35 2S 0.34085 -0.00929 0.45904 0.79508 0.25110 36 3S -0.11379 -0.04891 -0.12737 -0.22060 -0.15379 37 4PX 0.22186 0.14010 0.43129 0.59011 0.11237 38 4PY -0.11447 0.08088 0.09210 0.43129 0.06487 39 4PZ -0.01586 -0.03985 0.16087 0.27864 0.04441 40 4 H 1S 0.05191 0.03918 0.14007 -0.24261 -0.00691 41 2S 0.34085 -0.00929 0.45904 -0.79508 0.25110 42 3S -0.11379 -0.04891 -0.12737 0.22060 -0.15379 43 4PX -0.22186 -0.14010 -0.43129 0.59011 -0.11237 44 4PY -0.11447 0.08088 0.09210 -0.43129 0.06487 45 4PZ -0.01586 -0.03985 0.16087 -0.27864 0.04441 Density Matrix: 1 2 3 4 5 1 1 N 1S 0.64918 2 2S 0.56310 0.50305 3 2PX 0.00000 0.00000 0.09969 4 2PY 0.00000 0.00000 0.00000 0.09969 5 2PZ -0.01039 -0.01632 0.00000 0.00000 0.13692 6 3S -0.10519 -0.17821 0.00000 0.00000 0.04940 7 3PX 0.00000 0.00000 0.14024 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14024 0.00000 9 3PZ -0.01439 -0.02287 0.00000 0.00000 0.19672 10 4S -0.08950 -0.14064 0.00000 0.00000 0.10037 11 4PX 0.00000 0.00000 0.09184 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.09184 0.00000 13 4PZ -0.02367 -0.03755 0.00000 0.00000 0.19534 14 5S -0.00978 -0.01187 0.00000 0.00000 -0.03987 15 5PX 0.00000 0.00000 0.00925 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00925 0.00000 17 5PZ -0.00692 -0.01249 0.00000 0.00000 0.07438 18 6D 0 0.00078 0.00146 0.00000 0.00000 -0.00171 19 6D+1 0.00000 0.00000 -0.00464 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 -0.00464 0.00000 21 6D+2 0.00000 0.00000 0.00000 -0.00392 0.00000 22 6D-2 0.00000 0.00000 -0.00392 0.00000 0.00000 23 7D 0 0.00171 0.00338 0.00000 0.00000 -0.01586 24 7D+1 0.00000 0.00000 -0.00910 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.00910 0.00000 26 7D+2 0.00000 0.00000 0.00000 -0.00029 0.00000 27 7D-2 0.00000 0.00000 -0.00029 0.00000 0.00000 28 2 H 1S -0.01760 -0.02757 0.00000 0.07850 -0.02998 29 2S -0.02033 -0.02891 0.00000 0.10577 -0.04312 30 3S 0.00517 0.00572 0.00000 0.03728 0.01060 31 4PX 0.00000 0.00000 0.00661 0.00000 0.00000 32 4PY 0.00593 0.00779 0.00000 -0.00927 0.00697 33 4PZ -0.00344 -0.00492 0.00000 0.00640 0.00931 34 3 H 1S -0.01760 -0.02757 -0.06799 -0.03925 -0.02998 35 2S -0.02033 -0.02891 -0.09160 -0.05289 -0.04312 36 3S 0.00517 0.00572 -0.03229 -0.01864 0.01060 37 4PX -0.00514 -0.00675 -0.00530 -0.00688 -0.00603 38 4PY -0.00297 -0.00390 -0.00688 0.00264 -0.00348 39 4PZ -0.00344 -0.00492 -0.00554 -0.00320 0.00931 40 4 H 1S -0.01760 -0.02757 0.06799 -0.03925 -0.02998 41 2S -0.02033 -0.02891 0.09160 -0.05289 -0.04312 42 3S 0.00517 0.00572 0.03229 -0.01864 0.01060 43 4PX 0.00514 0.00675 -0.00530 0.00688 0.00603 44 4PY -0.00297 -0.00390 0.00688 0.00264 -0.00348 45 4PZ -0.00344 -0.00492 0.00554 -0.00320 0.00931 6 7 8 9 10 6 3S 0.53472 7 3PX 0.00000 0.19727 8 3PY 0.00000 0.00000 0.19727 9 3PZ 0.07025 0.00000 0.00000 0.28265 10 4S 0.39161 0.00000 0.00000 0.14371 0.31818 11 4PX 0.00000 0.12920 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.12920 0.00000 0.00000 13 4PZ 0.11104 0.00000 0.00000 0.28061 0.17111 14 5S 0.02042 0.00000 0.00000 -0.05734 -0.00518 15 5PX 0.00000 0.01301 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.01301 0.00000 0.00000 17 5PZ 0.04198 0.00000 0.00000 0.10684 0.06491 18 6D 0 -0.00483 0.00000 0.00000 -0.00245 -0.00415 19 6D+1 0.00000 -0.00653 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 -0.00653 0.00000 0.00000 21 6D+2 0.00000 0.00000 -0.00551 0.00000 0.00000 22 6D-2 0.00000 -0.00551 0.00000 0.00000 0.00000 23 7D 0 -0.01205 0.00000 0.00000 -0.02278 -0.01597 24 7D+1 0.00000 -0.01280 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 -0.01280 0.00000 0.00000 26 7D+2 0.00000 0.00000 -0.00041 0.00000 0.00000 27 7D-2 0.00000 -0.00041 0.00000 0.00000 0.00000 28 2 H 1S 0.07493 0.00000 0.11043 -0.04320 0.03704 29 2S 0.06881 0.00000 0.14879 -0.06208 0.02653 30 3S -0.00783 0.00000 0.05244 0.01525 -0.00031 31 4PX 0.00000 0.00929 0.00000 0.00000 0.00000 32 4PY -0.01646 0.00000 -0.01304 0.01004 -0.00799 33 4PZ 0.01236 0.00000 0.00900 0.01337 0.01303 34 3 H 1S 0.07493 -0.09563 -0.05521 -0.04320 0.03704 35 2S 0.06881 -0.12885 -0.07439 -0.06208 0.02653 36 3S -0.00783 -0.04542 -0.02622 0.01525 -0.00031 37 4PX 0.01426 -0.00746 -0.00967 -0.00869 0.00692 38 4PY 0.00823 -0.00967 0.00371 -0.00502 0.00400 39 4PZ 0.01236 -0.00780 -0.00450 0.01337 0.01303 40 4 H 1S 0.07493 0.09563 -0.05521 -0.04320 0.03704 41 2S 0.06881 0.12885 -0.07439 -0.06208 0.02653 42 3S -0.00783 0.04542 -0.02622 0.01525 -0.00031 43 4PX -0.01426 -0.00746 0.00967 0.00869 -0.00692 44 4PY 0.00823 0.00967 0.00371 -0.00502 0.00400 45 4PZ 0.01236 0.00780 -0.00450 0.01337 0.01303 11 12 13 14 15 11 4PX 0.08461 12 4PY 0.00000 0.08461 13 4PZ 0.00000 0.00000 0.28188 14 5S 0.00000 0.00000 -0.05414 0.01401 15 5PX 0.00852 0.00000 0.00000 0.00000 0.00086 16 5PY 0.00000 0.00852 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.10730 -0.02065 0.00000 18 6D 0 0.00000 0.00000 -0.00277 0.00022 0.00000 19 6D+1 -0.00428 0.00000 0.00000 0.00000 -0.00043 20 6D-1 0.00000 -0.00428 0.00000 0.00000 0.00000 21 6D+2 0.00000 -0.00361 0.00000 0.00000 0.00000 22 6D-2 -0.00361 0.00000 0.00000 0.00000 -0.00036 23 7D 0 0.00000 0.00000 -0.02312 0.00420 0.00000 24 7D+1 -0.00838 0.00000 0.00000 0.00000 -0.00084 25 7D-1 0.00000 -0.00838 0.00000 0.00000 0.00000 26 7D+2 0.00000 -0.00027 0.00000 0.00000 0.00000 27 7D-2 -0.00027 0.00000 0.00000 0.00000 -0.00003 28 2 H 1S 0.00000 0.07232 -0.03604 0.01453 0.00000 29 2S 0.00000 0.09744 -0.05489 0.01831 0.00000 30 3S 0.00000 0.03435 0.01421 -0.00391 0.00000 31 4PX 0.00609 0.00000 0.00000 0.00000 0.00061 32 4PY 0.00000 -0.00854 0.00845 -0.00333 0.00000 33 4PZ 0.00000 0.00590 0.01399 -0.00210 0.00000 34 3 H 1S -0.06263 -0.03616 -0.03604 0.01453 -0.00631 35 2S -0.08439 -0.04872 -0.05489 0.01831 -0.00849 36 3S -0.02974 -0.01717 0.01421 -0.00391 -0.00299 37 4PX -0.00489 -0.00633 -0.00731 0.00289 -0.00049 38 4PY -0.00633 0.00243 -0.00422 0.00167 -0.00064 39 4PZ -0.00511 -0.00295 0.01399 -0.00210 -0.00051 40 4 H 1S 0.06263 -0.03616 -0.03604 0.01453 0.00631 41 2S 0.08439 -0.04872 -0.05489 0.01831 0.00849 42 3S 0.02974 -0.01717 0.01421 -0.00391 0.00299 43 4PX -0.00489 0.00633 0.00731 -0.00289 -0.00049 44 4PY 0.00633 0.00243 -0.00422 0.00167 0.00064 45 4PZ 0.00511 -0.00295 0.01399 -0.00210 0.00051 16 17 18 19 20 16 5PY 0.00086 17 5PZ 0.00000 0.04085 18 6D 0 0.00000 -0.00105 0.00006 19 6D+1 0.00000 0.00000 0.00000 0.00022 20 6D-1 -0.00043 0.00000 0.00000 0.00000 0.00022 21 6D+2 -0.00036 0.00000 0.00000 0.00000 0.00018 22 6D-2 0.00000 0.00000 0.00000 0.00018 0.00000 23 7D 0 0.00000 -0.00880 0.00025 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00042 0.00000 25 7D-1 -0.00084 0.00000 0.00000 0.00000 0.00042 26 7D+2 -0.00003 0.00000 0.00000 0.00000 0.00001 27 7D-2 0.00000 0.00000 0.00000 0.00001 0.00000 28 2 H 1S 0.00728 -0.01378 -0.00032 0.00000 -0.00365 29 2S 0.00981 -0.02097 -0.00015 0.00000 -0.00492 30 3S 0.00346 0.00543 -0.00004 0.00000 -0.00174 31 4PX 0.00000 0.00000 0.00000 -0.00031 0.00000 32 4PY -0.00086 0.00324 0.00007 0.00000 0.00043 33 4PZ 0.00059 0.00532 -0.00019 0.00000 -0.00030 34 3 H 1S -0.00364 -0.01378 -0.00032 0.00317 0.00183 35 2S -0.00490 -0.02097 -0.00015 0.00426 0.00246 36 3S -0.00173 0.00543 -0.00004 0.00150 0.00087 37 4PX -0.00064 -0.00280 -0.00006 0.00025 0.00032 38 4PY 0.00024 -0.00162 -0.00003 0.00032 -0.00012 39 4PZ -0.00030 0.00532 -0.00019 0.00026 0.00015 40 4 H 1S -0.00364 -0.01378 -0.00032 -0.00317 0.00183 41 2S -0.00490 -0.02097 -0.00015 -0.00426 0.00246 42 3S -0.00173 0.00543 -0.00004 -0.00150 0.00087 43 4PX 0.00064 0.00280 0.00006 0.00025 -0.00032 44 4PY 0.00024 -0.00162 -0.00003 -0.00032 -0.00012 45 4PZ -0.00030 0.00532 -0.00019 -0.00026 0.00015 21 22 23 24 25 21 6D+2 0.00015 22 6D-2 0.00000 0.00015 23 7D 0 0.00000 0.00000 0.00192 24 7D+1 0.00000 0.00036 0.00000 0.00083 25 7D-1 0.00036 0.00000 0.00000 0.00000 0.00083 26 7D+2 0.00001 0.00000 0.00000 0.00000 0.00003 27 7D-2 0.00000 0.00001 0.00000 0.00003 0.00000 28 2 H 1S -0.00308 0.00000 0.00243 0.00000 -0.00716 29 2S -0.00415 0.00000 0.00397 0.00000 -0.00965 30 3S -0.00146 0.00000 -0.00109 0.00000 -0.00340 31 4PX 0.00000 -0.00026 0.00000 -0.00060 0.00000 32 4PY 0.00036 0.00000 -0.00058 0.00000 0.00085 33 4PZ -0.00025 0.00000 -0.00119 0.00000 -0.00058 34 3 H 1S 0.00154 0.00267 0.00243 0.00620 0.00358 35 2S 0.00208 0.00360 0.00397 0.00836 0.00483 36 3S 0.00073 0.00127 -0.00109 0.00295 0.00170 37 4PX 0.00027 0.00021 0.00050 0.00048 0.00063 38 4PY -0.00010 0.00027 0.00029 0.00063 -0.00024 39 4PZ 0.00013 0.00022 -0.00119 0.00051 0.00029 40 4 H 1S 0.00154 -0.00267 0.00243 -0.00620 0.00358 41 2S 0.00208 -0.00360 0.00397 -0.00836 0.00483 42 3S 0.00073 -0.00127 -0.00109 -0.00295 0.00170 43 4PX -0.00027 0.00021 -0.00050 0.00048 -0.00063 44 4PY -0.00010 -0.00027 0.00029 -0.00063 -0.00024 45 4PZ 0.00013 -0.00022 -0.00119 -0.00051 0.00029 26 27 28 29 30 26 7D+2 0.00000 27 7D-2 0.00000 0.00000 28 2 H 1S -0.00023 0.00000 0.08262 29 2S -0.00031 0.00000 0.10676 0.13965 30 3S -0.00011 0.00000 0.02508 0.03427 0.01505 31 4PX 0.00000 -0.00002 0.00000 0.00000 0.00000 32 4PY 0.00003 0.00000 -0.01199 -0.01516 -0.00248 33 4PZ -0.00002 0.00000 0.00450 0.00534 0.00291 34 3 H 1S 0.00012 0.00020 -0.01010 -0.01817 -0.01895 35 2S 0.00016 0.00027 -0.01817 -0.02868 -0.02506 36 3S 0.00006 0.00010 -0.01895 -0.02506 -0.00587 37 4PX 0.00002 0.00002 -0.00136 -0.00269 -0.00342 38 4PY -0.00001 0.00002 0.00442 0.00546 0.00049 39 4PZ 0.00001 0.00002 -0.00306 -0.00485 -0.00068 40 4 H 1S 0.00012 -0.00020 -0.01010 -0.01817 -0.01895 41 2S 0.00016 -0.00027 -0.01817 -0.02868 -0.02506 42 3S 0.00006 -0.00010 -0.01895 -0.02506 -0.00587 43 4PX -0.00002 0.00002 0.00136 0.00269 0.00342 44 4PY -0.00001 -0.00002 0.00442 0.00546 0.00049 45 4PZ 0.00001 -0.00002 -0.00306 -0.00485 -0.00068 31 32 33 34 35 31 4PX 0.00044 32 4PY 0.00000 0.00193 33 4PZ 0.00000 -0.00046 0.00120 34 3 H 1S -0.00450 -0.00104 -0.00306 0.08262 35 2S -0.00607 -0.00040 -0.00485 0.10676 0.13965 36 3S -0.00214 0.00272 -0.00068 0.02508 0.03427 37 4PX -0.00035 -0.00028 -0.00056 0.01038 0.01313 38 4PY -0.00046 -0.00078 0.00010 0.00599 0.00758 39 4PZ -0.00037 0.00044 0.00059 0.00450 0.00534 40 4 H 1S 0.00450 -0.00104 -0.00306 -0.01010 -0.01817 41 2S 0.00607 -0.00040 -0.00485 -0.01817 -0.02868 42 3S 0.00214 0.00272 -0.00068 -0.01895 -0.02506 43 4PX -0.00035 0.00028 0.00056 -0.00315 -0.00338 44 4PY 0.00046 -0.00078 0.00010 -0.00338 -0.00506 45 4PZ 0.00037 0.00044 0.00059 -0.00306 -0.00485 36 37 38 39 40 36 3S 0.01505 37 4PX 0.00215 0.00155 38 4PY 0.00124 0.00064 0.00081 39 4PZ 0.00291 0.00039 0.00023 0.00120 40 4 H 1S -0.01895 0.00315 -0.00338 -0.00306 0.08262 41 2S -0.02506 0.00338 -0.00506 -0.00485 0.10676 42 3S -0.00587 -0.00128 -0.00321 -0.00068 0.02508 43 4PX 0.00128 -0.00099 0.00009 0.00019 -0.01038 44 4PY -0.00321 -0.00009 -0.00014 -0.00054 0.00599 45 4PZ -0.00068 -0.00019 -0.00054 0.00059 0.00450 41 42 43 44 45 41 2S 0.13965 42 3S 0.03427 0.01505 43 4PX -0.01313 -0.00215 0.00155 44 4PY 0.00758 0.00124 -0.00064 0.00081 45 4PZ 0.00534 0.00291 -0.00039 0.00023 0.00120 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 0.64918 2 2S 0.50244 0.50305 3 2PX 0.00000 0.00000 0.09969 4 2PY 0.00000 0.00000 0.00000 0.09969 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.13692 6 3S -0.03621 -0.07322 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08695 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08695 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12197 10 4S -0.01418 -0.02530 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.01927 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.01927 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.04097 14 5S -0.00069 -0.00093 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00054 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00054 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00431 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S -0.00023 -0.00033 0.00000 0.00648 0.00098 29 2S -0.00146 -0.00231 0.00000 0.01281 0.00207 30 3S 0.00035 0.00044 0.00000 0.00149 -0.00017 31 4PX 0.00000 0.00000 0.00055 0.00000 0.00000 32 4PY -0.00053 -0.00078 0.00000 0.00197 0.00082 33 4PZ -0.00012 -0.00019 0.00000 0.00075 0.00034 34 3 H 1S -0.00023 -0.00033 0.00486 0.00162 0.00098 35 2S -0.00146 -0.00231 0.00961 0.00320 0.00207 36 3S 0.00035 0.00044 0.00112 0.00037 -0.00017 37 4PX -0.00039 -0.00058 0.00074 0.00088 0.00061 38 4PY -0.00013 -0.00019 0.00088 0.00002 0.00020 39 4PZ -0.00012 -0.00019 0.00056 0.00019 0.00034 40 4 H 1S -0.00023 -0.00033 0.00486 0.00162 0.00098 41 2S -0.00146 -0.00231 0.00961 0.00320 0.00207 42 3S 0.00035 0.00044 0.00112 0.00037 -0.00017 43 4PX -0.00039 -0.00058 0.00074 0.00088 0.00061 44 4PY -0.00013 -0.00019 0.00088 0.00002 0.00020 45 4PZ -0.00012 -0.00019 0.00056 0.00019 0.00034 6 7 8 9 10 6 3S 0.53472 7 3PX 0.00000 0.19727 8 3PY 0.00000 0.00000 0.19727 9 3PZ 0.00000 0.00000 0.00000 0.28265 10 4S 0.30031 0.00000 0.00000 0.00000 0.31818 11 4PX 0.00000 0.08300 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.08300 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.18028 0.00000 14 5S 0.00854 0.00000 0.00000 0.00000 -0.00410 15 5PX 0.00000 0.00304 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00304 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.02497 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.01329 0.00000 0.03725 0.00578 0.01090 29 2S 0.02762 0.00000 0.05682 0.00941 0.01608 30 3S -0.00312 0.00000 0.00804 -0.00093 -0.00022 31 4PX 0.00000 0.00249 0.00000 0.00000 0.00000 32 4PY 0.00649 0.00000 0.00444 0.00242 0.00215 33 4PZ 0.00193 0.00000 0.00217 0.00229 0.00139 34 3 H 1S 0.01329 0.02793 0.00931 0.00578 0.01090 35 2S 0.02762 0.04262 0.01421 0.00941 0.01608 36 3S -0.00312 0.00603 0.00201 -0.00093 -0.00022 37 4PX 0.00487 0.00141 0.00255 0.00182 0.00161 38 4PY 0.00162 0.00255 0.00043 0.00061 0.00054 39 4PZ 0.00193 0.00163 0.00054 0.00229 0.00139 40 4 H 1S 0.01329 0.02793 0.00931 0.00578 0.01090 41 2S 0.02762 0.04262 0.01421 0.00941 0.01608 42 3S -0.00312 0.00603 0.00201 -0.00093 -0.00022 43 4PX 0.00487 0.00141 0.00255 0.00182 0.00161 44 4PY 0.00162 0.00255 0.00043 0.00061 0.00054 45 4PZ 0.00193 0.00163 0.00054 0.00229 0.00139 11 12 13 14 15 11 4PX 0.08461 12 4PY 0.00000 0.08461 13 4PZ 0.00000 0.00000 0.28188 14 5S 0.00000 0.00000 0.00000 0.01401 15 5PX 0.00577 0.00000 0.00000 0.00000 0.00086 16 5PY 0.00000 0.00577 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.07270 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.00000 0.02927 0.00579 0.00318 0.00000 29 2S 0.00000 0.05839 0.01306 0.00958 0.00000 30 3S 0.00000 0.01331 -0.00219 -0.00324 0.00000 31 4PX 0.00205 0.00000 0.00000 0.00000 0.00010 32 4PY 0.00000 0.00002 0.00114 0.00026 0.00000 33 4PZ 0.00000 0.00079 0.00396 -0.00006 0.00000 34 3 H 1S 0.02195 0.00732 0.00579 0.00318 0.00102 35 2S 0.04379 0.01460 0.01306 0.00958 0.00290 36 3S 0.00999 0.00333 -0.00219 -0.00324 0.00120 37 4PX -0.00040 0.00093 0.00085 0.00019 -0.00006 38 4PY 0.00093 0.00061 0.00028 0.00006 0.00002 39 4PZ 0.00059 0.00020 0.00396 -0.00006 0.00001 40 4 H 1S 0.02195 0.00732 0.00579 0.00318 0.00102 41 2S 0.04379 0.01460 0.01306 0.00958 0.00290 42 3S 0.00999 0.00333 -0.00219 -0.00324 0.00120 43 4PX -0.00040 0.00093 0.00085 0.00019 -0.00006 44 4PY 0.00093 0.00061 0.00028 0.00006 0.00002 45 4PZ 0.00059 0.00020 0.00396 -0.00006 0.00001 16 17 18 19 20 16 5PY 0.00086 17 5PZ 0.00000 0.04085 18 6D 0 0.00000 0.00000 0.00006 19 6D+1 0.00000 0.00000 0.00000 0.00022 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00022 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00011 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00019 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00019 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.00136 0.00103 0.00001 0.00000 0.00033 29 2S 0.00387 0.00328 0.00000 0.00000 0.00023 30 3S 0.00159 -0.00099 0.00000 0.00000 0.00001 31 4PX 0.00000 0.00000 0.00000 0.00002 0.00000 32 4PY -0.00009 0.00008 0.00000 0.00000 0.00006 33 4PZ 0.00002 0.00086 0.00002 0.00000 -0.00002 34 3 H 1S 0.00034 0.00103 0.00001 0.00025 0.00008 35 2S 0.00097 0.00328 0.00000 0.00017 0.00006 36 3S 0.00040 -0.00099 0.00000 0.00001 0.00000 37 4PX 0.00002 0.00006 0.00000 0.00002 0.00003 38 4PY 0.00004 0.00002 0.00000 0.00003 0.00000 39 4PZ 0.00000 0.00086 0.00002 -0.00002 -0.00001 40 4 H 1S 0.00034 0.00103 0.00001 0.00025 0.00008 41 2S 0.00097 0.00328 0.00000 0.00017 0.00006 42 3S 0.00040 -0.00099 0.00000 0.00001 0.00000 43 4PX 0.00002 0.00006 0.00000 0.00002 0.00003 44 4PY 0.00004 0.00002 0.00000 0.00003 0.00000 45 4PZ 0.00000 0.00086 0.00002 -0.00002 -0.00001 21 22 23 24 25 21 6D+2 0.00015 22 6D-2 0.00000 0.00015 23 7D 0 0.00000 0.00000 0.00192 24 7D+1 0.00000 0.00000 0.00000 0.00083 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00083 26 7D+2 0.00001 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00001 0.00000 0.00000 0.00000 28 2 H 1S 0.00035 0.00000 -0.00035 0.00000 0.00209 29 2S 0.00024 0.00000 -0.00038 0.00000 0.00188 30 3S 0.00001 0.00000 0.00002 0.00000 0.00013 31 4PX 0.00000 -0.00004 0.00000 0.00012 0.00000 32 4PY 0.00004 0.00000 0.00006 0.00000 0.00013 33 4PZ 0.00003 0.00000 0.00035 0.00000 -0.00020 34 3 H 1S 0.00009 0.00026 -0.00035 0.00157 0.00052 35 2S 0.00006 0.00018 -0.00038 0.00141 0.00047 36 3S 0.00000 0.00001 0.00002 0.00010 0.00003 37 4PX -0.00001 0.00002 0.00005 0.00003 0.00010 38 4PY -0.00001 -0.00001 0.00002 0.00010 0.00003 39 4PZ 0.00001 0.00002 0.00035 -0.00015 -0.00005 40 4 H 1S 0.00009 0.00026 -0.00035 0.00157 0.00052 41 2S 0.00006 0.00018 -0.00038 0.00141 0.00047 42 3S 0.00000 0.00001 0.00002 0.00010 0.00003 43 4PX -0.00001 0.00002 0.00005 0.00003 0.00010 44 4PY -0.00001 -0.00001 0.00002 0.00010 0.00003 45 4PZ 0.00001 0.00002 0.00035 -0.00015 -0.00005 26 27 28 29 30 26 7D+2 0.00000 27 7D-2 0.00000 0.00000 28 2 H 1S 0.00009 0.00000 0.08262 29 2S 0.00008 0.00000 0.07541 0.13965 30 3S 0.00001 0.00000 0.00937 0.02704 0.01505 31 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000 32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 3 H 1S 0.00002 0.00006 -0.00003 -0.00110 -0.00287 35 2S 0.00002 0.00006 -0.00110 -0.00607 -0.00939 36 3S 0.00000 0.00000 -0.00287 -0.00939 -0.00359 37 4PX 0.00000 0.00000 -0.00002 -0.00022 -0.00024 38 4PY 0.00000 0.00000 0.00014 0.00077 0.00006 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4 H 1S 0.00002 0.00006 -0.00003 -0.00110 -0.00287 41 2S 0.00002 0.00006 -0.00110 -0.00607 -0.00939 42 3S 0.00000 0.00000 -0.00287 -0.00939 -0.00359 43 4PX 0.00000 0.00000 -0.00002 -0.00022 -0.00024 44 4PY 0.00000 0.00000 0.00014 0.00077 0.00006 45 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PX 0.00044 32 4PY 0.00000 0.00193 33 4PZ 0.00000 0.00000 0.00120 34 3 H 1S 0.00008 0.00003 0.00000 0.08262 35 2S 0.00050 0.00006 0.00000 0.07541 0.13965 36 3S 0.00015 -0.00034 0.00000 0.00937 0.02704 37 4PX 0.00001 0.00002 0.00000 0.00000 0.00000 38 4PY 0.00004 0.00009 0.00000 0.00000 0.00000 39 4PZ 0.00000 0.00000 0.00002 0.00000 0.00000 40 4 H 1S 0.00008 0.00003 0.00000 -0.00003 -0.00110 41 2S 0.00050 0.00006 0.00000 -0.00110 -0.00607 42 3S 0.00015 -0.00034 0.00000 -0.00287 -0.00939 43 4PX 0.00001 0.00002 0.00000 0.00011 0.00055 44 4PY 0.00004 0.00009 0.00000 0.00000 0.00000 45 4PZ 0.00000 0.00000 0.00002 0.00000 0.00000 36 37 38 39 40 36 3S 0.01505 37 4PX 0.00000 0.00155 38 4PY 0.00000 0.00000 0.00081 39 4PZ 0.00000 0.00000 0.00000 0.00120 40 4 H 1S -0.00287 0.00011 0.00000 0.00000 0.08262 41 2S -0.00939 0.00055 0.00000 0.00000 0.07541 42 3S -0.00359 -0.00018 0.00000 0.00000 0.00937 43 4PX -0.00018 0.00017 0.00000 0.00000 0.00000 44 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 41 42 43 44 45 41 2S 0.13965 42 3S 0.02704 0.01505 43 4PX 0.00000 0.00000 0.00155 44 4PY 0.00000 0.00000 0.00000 0.00081 45 4PZ 0.00000 0.00000 0.00000 0.00000 0.00120 Gross orbital populations: 1 1 1 N 1S 1.09459 2 2S 0.89650 3 2PX 0.24252 4 2PY 0.24252 5 2PZ 0.31630 6 3S 0.87281 7 3PX 0.53709 8 3PY 0.53709 9 3PZ 0.66683 10 4S 0.66580 11 4PX 0.34840 12 4PY 0.34840 13 4PZ 0.64110 14 5S 0.04597 15 5PX 0.02049 16 5PY 0.02049 17 5PZ 0.15559 18 6D 0 0.00029 19 6D+1 0.00135 20 6D-1 0.00135 21 6D+2 0.00110 22 6D-2 0.00110 23 7D 0 0.00111 24 7D+1 0.00725 25 7D-1 0.00725 26 7D+2 0.00025 27 7D-2 0.00025 28 2 H 1S 0.27691 29 2S 0.42139 30 3S 0.03395 31 4PX 0.00726 32 4PY 0.02036 33 4PZ 0.01553 34 3 H 1S 0.27691 35 2S 0.42139 36 3S 0.03395 37 4PX 0.01709 38 4PY 0.01054 39 4PZ 0.01553 40 4 H 1S 0.27691 41 2S 0.42139 42 3S 0.03395 43 4PX 0.01709 44 4PY 0.01054 45 4PZ 0.01553 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.529683 0.381362 0.381362 0.381362 2 H 0.381362 0.464534 -0.035243 -0.035243 3 H 0.381362 -0.035243 0.464534 -0.035243 4 H 0.381362 -0.035243 -0.035243 0.464534 Mulliken charges: 1 1 N -0.673770 2 H 0.224590 3 H 0.224590 4 H 0.224590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 27.2184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6489 Tot= 1.6489 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3578 YY= -6.3578 ZZ= -9.6563 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0995 YY= 1.0995 ZZ= -2.1990 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9227 ZZZ= -1.5541 XYY= 0.0000 XXY= -0.9227 XXZ= -0.8816 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8816 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.7398 YYYY= -10.7398 ZZZZ= -14.5321 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3473 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.5799 XXZZ= -4.2946 YYZZ= -4.2946 XXYZ= 0.3473 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.192041023250D+01 E-N=-1.559575303610D+02 KE= 5.634404998962D+01 Symmetry A' KE= 5.365759001994D+01 Symmetry A" KE= 2.686459969677D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.295191 22.052736 2 (A1)--O -0.857372 1.845088 3 (E)--O -0.468087 1.343230 4 (E)--O -0.468087 1.343230 5 (A1)--O -0.273219 1.587741 6 (A1)--V 0.011067 0.484137 7 (E)--V 0.086118 0.389910 8 (E)--V 0.086118 0.389910 9 (A1)--V 0.113785 0.471666 10 (E)--V 0.149828 0.686976 11 (E)--V 0.149828 0.686976 12 (A1)--V 0.200324 0.760334 13 (E)--V 0.481018 1.093598 14 (E)--V 0.481018 1.093598 15 (A1)--V 0.611939 1.299663 16 (E)--V 0.696680 2.142117 17 (E)--V 0.696680 2.142117 18 (A1)--V 0.755605 2.282745 19 (E)--V 0.874000 1.549731 20 (E)--V 0.874000 1.549731 21 (A1)--V 0.925240 2.768612 22 (A1)--V 1.150171 1.865187 23 (E)--V 1.400953 2.067361 24 (E)--V 1.400953 2.067361 25 (A2)--V 1.516453 2.183004 26 (E)--V 1.665211 2.299750 27 (E)--V 1.665211 2.299750 28 (A1)--V 2.045124 2.742193 29 (E)--V 2.231323 2.852839 30 (E)--V 2.231323 2.852839 31 (A1)--V 2.393209 4.250738 32 (E)--V 2.490553 4.681191 33 (E)--V 2.490553 4.681191 34 (E)--V 2.577501 3.811304 35 (E)--V 2.577501 3.811304 36 (A1)--V 2.793074 4.625229 37 (A1)--V 3.997957 8.899950 38 (E)--V 4.597948 8.635038 39 (E)--V 4.597948 8.635038 40 (E)--V 4.821736 7.305340 41 (E)--V 4.821736 7.305340 42 (A1)--V 4.842086 7.291590 43 (E)--V 5.213328 8.210948 44 (E)--V 5.213328 8.210948 45 (A1)--V 35.615217 89.021982 Total kinetic energy from orbitals= 5.634404998962D+01 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/298915/Gau-12987.EIn" output file "/scratch/webmo-13362/298915/Gau-12987.EOu" message file "/scratch/webmo-13362/298915/Gau-12987.EMs" fchk file "/scratch/webmo-13362/298915/Gau-12987.EFC" mat. el file "/scratch/webmo-13362/298915/Gau-12987.EUF" Writing Wrt12E file "/scratch/webmo-13362/298915/Gau-12987.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 1035 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: NH3 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 1.99999 -14.29508 2 N 1 s Val( 2s) 1.50133 -0.48881 3 N 1 s Ryd( 3s) 0.00019 1.53246 4 N 1 s Ryd( 5s) 0.00000 6.51856 5 N 1 s Ryd( 4s) 0.00000 28.32366 6 N 1 px Val( 2p) 1.34584 -0.18427 7 N 1 px Ryd( 3p) 0.00243 0.35305 8 N 1 px Ryd( 4p) 0.00000 1.52681 9 N 1 px Ryd( 5p) 0.00000 3.37888 10 N 1 py Val( 2p) 1.34584 -0.18427 11 N 1 py Ryd( 3p) 0.00243 0.35305 12 N 1 py Ryd( 4p) 0.00000 1.52681 13 N 1 py Ryd( 5p) 0.00000 3.37888 14 N 1 pz Val( 2p) 1.84067 -0.23051 15 N 1 pz Ryd( 3p) 0.00848 0.40966 16 N 1 pz Ryd( 4p) 0.00016 1.12477 17 N 1 pz Ryd( 5p) 0.00000 4.04661 18 N 1 dxy Ryd( 3d) 0.00084 1.55467 19 N 1 dxy Ryd( 4d) 0.00003 4.78918 20 N 1 dxz Ryd( 3d) 0.00403 1.42766 21 N 1 dxz Ryd( 4d) 0.00000 4.74666 22 N 1 dyz Ryd( 3d) 0.00403 1.42766 23 N 1 dyz Ryd( 4d) 0.00000 4.74666 24 N 1 dx2y2 Ryd( 3d) 0.00084 1.55467 25 N 1 dx2y2 Ryd( 4d) 0.00003 4.78918 26 N 1 dz2 Ryd( 3d) 0.00427 1.30640 27 N 1 dz2 Ryd( 4d) 0.00005 4.67633 28 H 2 s Val( 1s) 0.64492 0.10314 29 H 2 s Ryd( 2s) 0.00032 0.66700 30 H 2 s Ryd( 3s) 0.00002 2.05574 31 H 2 px Ryd( 2p) 0.00012 1.85792 32 H 2 py Ryd( 2p) 0.00023 2.46244 33 H 2 pz Ryd( 2p) 0.00056 1.87787 34 H 3 s Val( 1s) 0.64492 0.10314 35 H 3 s Ryd( 2s) 0.00032 0.66700 36 H 3 s Ryd( 3s) 0.00002 2.05574 37 H 3 px Ryd( 2p) 0.00021 2.31131 38 H 3 py Ryd( 2p) 0.00015 2.00905 39 H 3 pz Ryd( 2p) 0.00056 1.87787 40 H 4 s Val( 1s) 0.64492 0.10314 41 H 4 s Ryd( 2s) 0.00032 0.66700 42 H 4 s Ryd( 3s) 0.00002 2.05574 43 H 4 px Ryd( 2p) 0.00021 2.31131 44 H 4 py Ryd( 2p) 0.00015 2.00905 45 H 4 pz Ryd( 2p) 0.00056 1.87787 Population inversion found on atom N 1 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 -1.06149 1.99999 6.03369 0.02781 8.06149 H 2 0.35383 0.00000 0.64492 0.00125 0.64617 H 3 0.35383 0.00000 0.64492 0.00125 0.64617 H 4 0.35383 0.00000 0.64492 0.00125 0.64617 ==================================================================== * Total * 0.00000 1.99999 7.96844 0.03157 10.00000 Natural Population --------------------------------------------------------- Core 1.99999 ( 99.9996% of 2) Valence 7.96844 ( 99.6055% of 8) Natural Minimal Basis 9.96843 ( 99.6843% of 10) Natural Rydberg Basis 0.03157 ( 0.3157% of 10) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 1.50)2p( 4.53)3p( 0.01)3d( 0.01) H 2 1s( 0.64) H 3 1s( 0.64) H 4 1s( 0.64) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 9.99700 0.00300 1 3 0 1 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 1.99999 (100.000% of 2) Valence Lewis 7.99701 ( 99.963% of 8) ================== ============================= Total Lewis 9.99700 ( 99.970% of 10) ----------------------------------------------------- Valence non-Lewis 0.00001 ( 0.000% of 10) Rydberg non-Lewis 0.00299 ( 0.030% of 10) ================== ============================= Total non-Lewis 0.00300 ( 0.030% of 10) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99758) LP ( 1) N 1 s( 22.90%)p 3.36( 76.89%)d 0.01( 0.21%) 0.0000 0.4785 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8744 -0.0651 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0452 0.0047 3. (1.99981) BD ( 1) N 1- H 2 ( 67.74%) 0.8230* N 1 s( 25.63%)p 2.89( 74.12%)d 0.01( 0.25%) 0.0000 0.5063 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8143 0.0346 0.0013 0.0000 -0.2773 0.0006 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0446 -0.0005 -0.0203 -0.0039 -0.0067 -0.0005 ( 32.26%) 0.5680* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0000 0.0000 0.0000 -0.0186 0.0071 4. (1.99981) BD ( 1) N 1- H 3 ( 67.74%) 0.8230* N 1 s( 25.63%)p 2.89( 74.12%)d 0.01( 0.25%) 0.0000 0.5063 -0.0037 0.0000 0.0000 -0.7052 -0.0300 -0.0011 0.0000 -0.4071 -0.0173 -0.0007 0.0000 -0.2773 0.0006 0.0062 0.0000 0.0176 0.0034 0.0386 0.0004 0.0223 0.0003 0.0102 0.0020 -0.0067 -0.0005 ( 32.26%) 0.5680* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0000 0.0000 0.0161 0.0093 0.0071 5. (1.99981) BD ( 1) N 1- H 4 ( 67.74%) 0.8230* N 1 s( 25.63%)p 2.89( 74.12%)d 0.01( 0.25%) 0.0000 0.5063 -0.0037 0.0000 0.0000 0.7052 0.0300 0.0011 0.0000 -0.4071 -0.0173 -0.0007 0.0000 -0.2773 0.0006 0.0062 0.0000 -0.0176 -0.0034 -0.0386 -0.0004 0.0223 0.0003 0.0102 0.0020 -0.0067 -0.0005 ( 32.26%) 0.5680* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0000 0.0000 -0.0161 0.0093 0.0071 ---------------- non-Lewis ---------------------------------------------------- 6. (0.00000) BD*( 1) N 1- H 2 ( 32.26%) 0.5680* N 1 s( 25.63%)p 2.89( 74.12%)d 0.01( 0.25%) ( 67.74%) -0.8230* H 2 s( 99.96%)p 0.00( 0.04%) 7. (0.00000) BD*( 1) N 1- H 3 ( 32.26%) 0.5680* N 1 s( 25.63%)p 2.89( 74.12%)d 0.01( 0.25%) ( 67.74%) -0.8230* H 3 s( 99.96%)p 0.00( 0.04%) 8. (0.00000) BD*( 1) N 1- H 4 ( 32.26%) 0.5680* N 1 s( 25.63%)p 2.89( 74.12%)d 0.01( 0.25%) ( 67.74%) -0.8230* H 4 s( 99.96%)p 0.00( 0.04%) 9. (0.00000) RY ( 1) N 1 s( 34.84%)p 1.74( 60.74%)d 0.13( 4.42%) 10. (0.00000) RY ( 2) N 1 s( 61.93%)p 0.55( 34.17%)d 0.06( 3.90%) 11. (0.00000) RY ( 3) N 1 s( 85.74%)p 0.08( 6.70%)d 0.09( 7.57%) 12. (0.00000) RY ( 4) N 1 s( 93.73%)p 0.00( 0.32%)d 0.06( 5.95%) 13. (0.00000) RY ( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY ( 6) N 1 s( 0.03%)p99.99( 73.72%)d99.99( 26.25%) 15. (0.00000) RY ( 7) N 1 s( 0.46%)p99.99( 99.54%)d 0.00( 0.00%) 16. (0.00000) RY ( 8) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY ( 9) N 1 s( 0.79%)p99.99( 86.16%)d16.61( 13.05%) 18. (0.00000) RY (10) N 1 s( 2.09%)p46.91( 97.91%)d 0.00( 0.00%) 19. (0.00000) RY (11) N 1 s( 0.94%)p99.99( 99.06%)d 0.00( 0.00%) 20. (0.00000) RY (12) N 1 s( 5.44%)p17.39( 94.56%)d 0.00( 0.00%) 21. (0.00000) RY (13) N 1 s( 0.01%)p 1.00( 14.51%)d 5.89( 85.48%) 22. (0.00000) RY (14) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY (15) N 1 s( 0.01%)p 1.00( 9.33%)d 9.72( 90.67%) 24. (0.00000) RY (16) N 1 s( 0.00%)p 1.00( 2.25%)d43.48( 97.75%) 25. (0.00000) RY (17) N 1 s( 0.02%)p99.99( 5.24%)d99.99( 94.74%) 26. (0.00000) RY (18) N 1 s( 0.00%)p 1.00( 1.10%)d90.12( 98.90%) 27. (0.00000) RY (19) N 1 s( 3.11%)p 2.19( 6.81%)d28.98( 90.08%) 28. (0.00000) RY (20) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY (21) N 1 s( 10.58%)p 0.51( 5.40%)d 7.94( 84.02%) 30. (0.00000) RY (22) N 1 s( 0.49%)p 6.60( 3.23%)d99.99( 96.28%) 31. (0.00085) RY ( 1) H 2 s( 37.68%)p 1.65( 62.32%) 0.0070 0.6138 -0.0074 0.0000 0.0778 -0.7856 32. (0.00012) RY ( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 33. (0.00002) RY ( 3) H 2 s( 72.47%)p 0.38( 27.53%) 34. (0.00000) RY ( 4) H 2 s( 35.14%)p 1.85( 64.86%) 35. (0.00000) RY ( 5) H 2 s( 54.75%)p 0.83( 45.25%) 36. (0.00085) RY ( 1) H 3 s( 37.68%)p 1.65( 62.32%) 0.0070 0.6138 -0.0074 -0.0674 -0.0389 -0.7856 37. (0.00012) RY ( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 0.8660 0.0000 38. (0.00002) RY ( 3) H 3 s( 72.47%)p 0.38( 27.53%) 39. (0.00000) RY ( 4) H 3 s( 35.14%)p 1.85( 64.86%) 40. (0.00000) RY ( 5) H 3 s( 54.75%)p 0.83( 45.25%) 41. (0.00085) RY ( 1) H 4 s( 37.68%)p 1.65( 62.32%) 0.0070 0.6138 -0.0074 0.0674 -0.0389 -0.7856 42. (0.00012) RY ( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.8660 0.0000 43. (0.00002) RY ( 3) H 4 s( 72.47%)p 0.38( 27.53%) 44. (0.00000) RY ( 4) H 4 s( 35.14%)p 1.85( 64.86%) 45. (0.00000) RY ( 5) H 4 s( 54.75%)p 0.83( 45.25%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 2. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 3. BD ( 1) N 1- H 2 111.7 90.0 110.6 90.0 1.0 -- -- -- 4. BD ( 1) N 1- H 3 111.7 210.0 110.6 210.0 1.0 -- -- -- 5. BD ( 1) N 1- H 4 111.7 330.0 110.6 330.0 1.0 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 2. LP ( 1) N 1 31. RY ( 1) H 2 0.86 1.79 0.035 2. LP ( 1) N 1 36. RY ( 1) H 3 0.86 1.79 0.035 2. LP ( 1) N 1 41. RY ( 1) H 4 0.86 1.79 0.035 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (H3N) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 1.99999 -14.29508 2. LP ( 1) N 1 1.99758 -0.30752 31(v),36(v),41(v) 3. BD ( 1) N 1- H 2 1.99981 -0.58551 4. BD ( 1) N 1- H 3 1.99981 -0.58551 5. BD ( 1) N 1- H 4 1.99981 -0.58551 ------ non-Lewis ---------------------------------- 6. BD*( 1) N 1- H 2 0.00000 0.43499 7. BD*( 1) N 1- H 3 0.00000 0.43499 8. BD*( 1) N 1- H 4 0.00000 0.43499 9. RY ( 1) N 1 0.00000 1.44424 10. RY ( 2) N 1 0.00000 1.49642 11. RY ( 3) N 1 0.00000 1.23791 12. RY ( 4) N 1 0.00000 31.29718 13. RY ( 5) N 1 0.00000 0.34768 14. RY ( 6) N 1 0.00000 2.72485 15. RY ( 7) N 1 0.00000 2.01821 16. RY ( 8) N 1 0.00000 0.76029 17. RY ( 9) N 1 0.00000 2.68068 18. RY (10) N 1 0.00000 1.73636 19. RY (11) N 1 0.00000 0.45897 20. RY (12) N 1 0.00000 4.21099 21. RY (13) N 1 0.00000 1.64420 22. RY (14) N 1 0.00000 4.78876 23. RY (15) N 1 0.00000 1.43964 24. RY (16) N 1 0.00000 4.79538 25. RY (17) N 1 0.00000 1.43548 26. RY (18) N 1 0.00000 4.76655 27. RY (19) N 1 0.00000 2.55378 28. RY (20) N 1 0.00000 4.78876 29. RY (21) N 1 0.00000 2.31492 30. RY (22) N 1 0.00000 4.53937 31. RY ( 1) H 2 0.00085 1.47834 32. RY ( 2) H 2 0.00012 1.85792 33. RY ( 3) H 2 0.00002 2.02026 34. RY ( 4) H 2 0.00000 2.28628 35. RY ( 5) H 2 0.00000 1.27561 36. RY ( 1) H 3 0.00085 1.47834 37. RY ( 2) H 3 0.00012 1.85792 38. RY ( 3) H 3 0.00002 2.02026 39. RY ( 4) H 3 0.00000 2.28628 40. RY ( 5) H 3 0.00000 1.27561 41. RY ( 1) H 4 0.00085 1.47834 42. RY ( 2) H 4 0.00012 1.85792 43. RY ( 3) H 4 0.00002 2.02026 44. RY ( 4) H 4 0.00000 2.28628 45. RY ( 5) H 4 0.00000 1.27561 ------------------------------- Total Lewis 9.99700 ( 99.9700%) Valence non-Lewis 0.00001 ( 0.0001%) Rydberg non-Lewis 0.00299 ( 0.0299%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 1 END BOND S 1 2 S 1 3 S 1 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 798822 words of 99981824 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.00300, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00300 0.00043 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 ---- --- --- --- --- 1. N 1 1 1 1 2. H 1 0 0 0 3. H 1 0 0 0 4. H 1 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 ---- ------ ------ ------ ------ 1. N t 1.0000 1.0000 1.0000 1.0000 c --- 0.6452 0.6452 0.6452 i --- 0.3548 0.3548 0.3548 2. H t 1.0000 0.0000 0.0000 0.0000 c 0.6452 --- 0.0000 0.0000 i 0.3548 --- 0.0000 0.0000 3. H t 1.0000 0.0000 0.0000 0.0000 c 0.6452 0.0000 --- 0.0000 i 0.3548 0.0000 --- 0.0000 4. H t 1.0000 0.0000 0.0000 0.0000 c 0.6452 0.0000 0.0000 --- i 0.3548 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. N 3.0000 1.9357 1.0643 2. H 1.0000 0.6452 0.3548 3. H 1.0000 0.6452 0.3548 4. H 1.0000 0.6452 0.3548 $NRTSTR STR ! Wgt =100.00% LONE 1 1 END BOND S 1 2 S 1 3 S 1 4 END END $END Maximum scratch memory used by NBO was 1212689 words (9.25 MB) Maximum scratch memory used by G09NBO was 18639 words (0.14 MB) Read Unf file /scratch/webmo-13362/298915/Gau-12987.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title NH3 NAtoms= 4 NBasis= 45 NBsUse= 45 ICharg= 0 Multip= 1 NE= 10 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 4 LenBuf= 4000 N= 4 0 0 0 0 Recovered energy= -56.5838367594 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-311+G(2d,p)\H3N1\ZDANOVSKAIA\27-Sep-2 018\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Conn ectivity\\NH3\\0,1\N\H,1,1.014971827\H,1,1.014971827,2,107.2024305\H,1 ,1.014971827,2,107.2024305,3,114.8312682,0\\Version=EM64L-G09RevD.01\S tate=1-A1\HF=-56.5838368\RMSD=4.470e-09\Dipole=0.3247119,-0.5080433,0. 2393877\Quadrupole=0.2030532,-0.6865738,0.4835206,0.9612866,-0.4529538 ,0.7086901\PG=C03V [C3(N1),3SGV(H1)]\\@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 0 minutes 1.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Sep 27 16:07:51 2018.