Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379319/Gau-14345.inp" -scrdir="/scratch/webmo-13362/379319/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14346. 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 3-Jun-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ------ O2N(-) ------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 N O 1 B1 O 1 B2 2 A1 Variables: B1 1.2715 B2 1.2715 A1 115.70604 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.271503 3 8 0 1.145664 0.000000 -0.551520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 O 1.271503 0.000000 3 O 1.271503 2.153128 0.000000 Stoichiometry NO2(1-) Framework group C2V[C2(N),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.470649 2 8 0 0.000000 1.076564 -0.205909 3 8 0 0.000000 -1.076564 -0.205909 --------------------------------------------------------------------- Rotational constants (GHZ): 113.3607333 13.6309325 12.1678261 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 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 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 62.3417866726 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 7.41D-03 NBF= 19 5 7 14 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 19 5 7 14 ExpMin= 2.12D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1429298. 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) = -205.120386358 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -18.86452 -18.86451 -14.18601 -0.85948 -0.69275 Alpha occ. eigenvalues -- -0.32230 -0.18705 -0.17362 -0.16832 -0.00602 Alpha occ. eigenvalues -- 0.01860 0.05623 Alpha virt. eigenvalues -- 0.24240 0.55486 0.58926 0.90664 0.90860 Alpha virt. eigenvalues -- 0.92805 0.94464 1.12140 1.13707 1.17657 Alpha virt. eigenvalues -- 1.21276 1.22167 1.30853 1.50178 1.62951 Alpha virt. eigenvalues -- 1.71683 1.77013 1.77073 2.09113 2.11289 Alpha virt. eigenvalues -- 2.13115 2.13984 2.34652 2.50902 2.71849 Alpha virt. eigenvalues -- 2.74322 2.87853 2.94952 3.08659 3.18626 Alpha virt. eigenvalues -- 3.63448 3.88222 3.97482 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -18.86452 -18.86451 -14.18601 -0.85948 -0.69275 1 1 N 1S 0.00000 0.00012 0.99295 -0.14490 0.00000 2 2S 0.00000 0.00075 0.03406 0.31672 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00031 0.00000 0.00000 0.00000 0.26764 5 2PZ 0.00000 -0.00026 -0.00200 -0.13646 0.00000 6 3S 0.00000 -0.00329 0.00401 0.17283 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00200 0.00000 0.00000 0.00000 0.03311 9 3PZ 0.00000 0.00098 0.00016 -0.01833 0.00000 10 4XX 0.00000 0.00029 -0.00793 -0.01516 0.00000 11 4YY 0.00000 -0.00019 -0.00731 0.01329 0.00000 12 4ZZ 0.00000 0.00014 -0.00763 -0.00015 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00043 0.00000 0.00000 0.00000 -0.03732 16 2 O 1S 0.70207 0.70210 0.00000 -0.11487 -0.15015 17 2S 0.01843 0.01856 0.00043 0.25687 0.33061 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00062 -0.00057 -0.00010 -0.10959 -0.07351 20 2PZ 0.00035 0.00035 0.00008 0.05563 0.06452 21 3S 0.00782 0.00726 -0.00110 0.19789 0.33313 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00063 -0.00048 0.00053 -0.03460 -0.02943 24 3PZ 0.00046 0.00031 -0.00039 0.01882 0.02721 25 4XX -0.00550 -0.00537 0.00024 -0.00284 -0.00552 26 4YY -0.00523 -0.00534 -0.00030 0.01467 -0.00045 27 4ZZ -0.00541 -0.00530 0.00008 -0.00084 -0.00198 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00009 -0.00010 0.00034 -0.01286 -0.00920 31 3 O 1S -0.70207 0.70210 0.00000 -0.11487 0.15015 32 2S -0.01843 0.01856 0.00043 0.25687 -0.33061 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00062 0.00057 0.00010 0.10959 -0.07351 35 2PZ -0.00035 0.00035 0.00008 0.05563 -0.06452 36 3S -0.00782 0.00726 -0.00110 0.19789 -0.33313 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00063 0.00048 -0.00053 0.03460 -0.02943 39 3PZ -0.00046 0.00031 -0.00039 0.01882 -0.02721 40 4XX 0.00550 -0.00537 0.00024 -0.00284 0.00552 41 4YY 0.00523 -0.00534 -0.00030 0.01467 0.00045 42 4ZZ 0.00541 -0.00530 0.00008 -0.00084 0.00198 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00009 0.00010 -0.00034 0.01286 -0.00920 6 7 8 9 10 (A1)--O (B2)--O (B1)--O (A1)--O (A2)--O Eigenvalues -- -0.32230 -0.18705 -0.17362 -0.16832 -0.00602 1 1 N 1S 0.14555 0.00000 0.00000 -0.04598 0.00000 2 2S -0.34438 0.00000 0.00000 0.07675 0.00000 3 2PX 0.00000 0.00000 0.42515 0.00000 0.00000 4 2PY 0.00000 0.37793 0.00000 0.00000 0.00000 5 2PZ -0.04180 0.00000 0.00000 0.41902 0.00000 6 3S -0.40751 0.00000 0.00000 0.22120 0.00000 7 3PX 0.00000 0.00000 0.25643 0.00000 0.00000 8 3PY 0.00000 0.12029 0.00000 0.00000 0.00000 9 3PZ -0.02430 0.00000 0.00000 0.22516 0.00000 10 4XX 0.00242 0.00000 0.00000 0.00272 0.00000 11 4YY 0.01399 0.00000 0.00000 0.01144 0.00000 12 4ZZ 0.01423 0.00000 0.00000 -0.04214 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.03842 14 4XZ 0.00000 0.00000 -0.02792 0.00000 0.00000 15 4YZ 0.00000 -0.01745 0.00000 0.00000 0.00000 16 2 O 1S -0.11362 0.06790 0.00000 -0.02367 0.00000 17 2S 0.23804 -0.13000 0.00000 0.03754 0.00000 18 2PX 0.00000 0.00000 0.30394 0.00000 0.46051 19 2PY 0.16637 -0.25127 0.00000 0.26713 0.00000 20 2PZ -0.13180 0.25531 0.00000 0.15538 0.00000 21 3S 0.41423 -0.29447 0.00000 0.12127 0.00000 22 3PX 0.00000 0.00000 0.19344 0.00000 0.35967 23 3PY 0.07798 -0.14575 0.00000 0.16015 0.00000 24 3PZ -0.06720 0.14815 0.00000 0.10397 0.00000 25 4XX -0.00374 0.00200 0.00000 -0.00234 0.00000 26 4YY -0.02085 0.01428 0.00000 -0.02283 0.00000 27 4ZZ -0.01425 0.01712 0.00000 0.00802 0.00000 28 4XY 0.00000 0.00000 -0.02056 0.00000 -0.01346 29 4XZ 0.00000 0.00000 0.01173 0.00000 0.01054 30 4YZ 0.01393 -0.01490 0.00000 -0.00492 0.00000 31 3 O 1S -0.11362 -0.06790 0.00000 -0.02367 0.00000 32 2S 0.23804 0.13000 0.00000 0.03754 0.00000 33 2PX 0.00000 0.00000 0.30394 0.00000 -0.46051 34 2PY -0.16637 -0.25127 0.00000 -0.26713 0.00000 35 2PZ -0.13180 -0.25531 0.00000 0.15538 0.00000 36 3S 0.41423 0.29447 0.00000 0.12127 0.00000 37 3PX 0.00000 0.00000 0.19344 0.00000 -0.35967 38 3PY -0.07798 -0.14575 0.00000 -0.16015 0.00000 39 3PZ -0.06720 -0.14815 0.00000 0.10397 0.00000 40 4XX -0.00374 -0.00200 0.00000 -0.00234 0.00000 41 4YY -0.02085 -0.01428 0.00000 -0.02283 0.00000 42 4ZZ -0.01425 -0.01712 0.00000 0.00802 0.00000 43 4XY 0.00000 0.00000 0.02056 0.00000 -0.01346 44 4XZ 0.00000 0.00000 0.01173 0.00000 -0.01054 45 4YZ -0.01393 -0.01490 0.00000 0.00492 0.00000 11 12 13 14 15 (B2)--O (A1)--O (B1)--V (A1)--V (B2)--V Eigenvalues -- 0.01860 0.05623 0.24240 0.55486 0.58926 1 1 N 1S 0.00000 -0.07066 0.00000 -0.13070 0.00000 2 2S 0.00000 0.11671 0.00000 0.26644 0.00000 3 2PX 0.00000 0.00000 0.53991 0.00000 0.00000 4 2PY -0.03799 0.00000 0.00000 0.00000 0.53422 5 2PZ 0.00000 0.35093 0.00000 -0.41467 0.00000 6 3S 0.00000 0.49484 0.00000 2.08299 0.00000 7 3PX 0.00000 0.00000 0.50817 0.00000 0.00000 8 3PY 0.09238 0.00000 0.00000 0.00000 1.71403 9 3PZ 0.00000 0.21609 0.00000 -1.21280 0.00000 10 4XX 0.00000 0.00278 0.00000 0.01277 0.00000 11 4YY 0.00000 -0.04800 0.00000 -0.02684 0.00000 12 4ZZ 0.00000 -0.00156 0.00000 -0.00111 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00439 0.00000 0.00000 15 4YZ 0.02578 0.00000 0.00000 0.00000 0.00262 16 2 O 1S 0.00602 0.01031 0.00000 0.07778 0.07179 17 2S -0.02321 -0.05216 0.00000 -0.14821 -0.16991 18 2PX 0.00000 0.00000 -0.35518 0.00000 0.00000 19 2PY 0.35158 -0.01581 0.00000 0.31927 0.13405 20 2PZ 0.32697 -0.39896 0.00000 -0.08662 -0.24907 21 3S -0.04823 -0.01898 0.00000 -1.08864 -1.04789 22 3PX 0.00000 0.00000 -0.36464 0.00000 0.00000 23 3PY 0.28265 -0.02595 0.00000 0.85855 0.54139 24 3PZ 0.22982 -0.33750 0.00000 -0.24804 -0.59650 25 4XX -0.00191 -0.00639 0.00000 0.01895 -0.00613 26 4YY -0.01814 -0.00795 0.00000 0.00488 -0.02524 27 4ZZ 0.00838 -0.00875 0.00000 -0.00509 0.00883 28 4XY 0.00000 0.00000 -0.00723 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00781 0.00000 0.00000 30 4YZ 0.00179 0.00611 0.00000 0.00088 0.00901 31 3 O 1S -0.00602 0.01031 0.00000 0.07778 -0.07179 32 2S 0.02321 -0.05216 0.00000 -0.14821 0.16991 33 2PX 0.00000 0.00000 -0.35518 0.00000 0.00000 34 2PY 0.35158 0.01581 0.00000 -0.31927 0.13405 35 2PZ -0.32697 -0.39896 0.00000 -0.08662 0.24907 36 3S 0.04823 -0.01898 0.00000 -1.08864 1.04789 37 3PX 0.00000 0.00000 -0.36464 0.00000 0.00000 38 3PY 0.28265 0.02595 0.00000 -0.85855 0.54139 39 3PZ -0.22982 -0.33750 0.00000 -0.24804 0.59650 40 4XX 0.00191 -0.00639 0.00000 0.01895 0.00613 41 4YY 0.01814 -0.00795 0.00000 0.00488 0.02524 42 4ZZ -0.00838 -0.00875 0.00000 -0.00509 -0.00883 43 4XY 0.00000 0.00000 0.00723 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00781 0.00000 0.00000 45 4YZ 0.00179 -0.00611 0.00000 -0.00088 0.00901 16 17 18 19 20 (A1)--V (B2)--V (A1)--V (B1)--V (B2)--V Eigenvalues -- 0.90664 0.90860 0.92805 0.94464 1.12140 1 1 N 1S 0.00954 0.00000 -0.00375 0.00000 0.00000 2 2S -0.29297 0.00000 -0.95756 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.90950 0.00000 4 2PY 0.00000 -0.78947 0.00000 0.00000 0.28096 5 2PZ -0.81995 0.00000 0.12040 0.00000 0.00000 6 3S -0.77579 0.00000 2.22677 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.17679 0.00000 8 3PY 0.00000 1.85073 0.00000 0.00000 -0.53819 9 3PZ 1.65692 0.00000 -0.75591 0.00000 0.00000 10 4XX -0.05761 0.00000 -0.16906 0.00000 0.00000 11 4YY -0.25161 0.00000 -0.08203 0.00000 0.00000 12 4ZZ -0.06968 0.00000 -0.18049 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.05401 0.00000 15 4YZ 0.00000 -0.14243 0.00000 0.00000 -0.16222 16 2 O 1S -0.01039 -0.00395 0.00306 0.00000 -0.00223 17 2S -0.16232 -0.09283 -0.44615 0.00000 -0.46896 18 2PX 0.00000 0.00000 0.00000 -0.19861 0.00000 19 2PY 0.11220 -0.29354 -0.16366 0.00000 -0.35325 20 2PZ -0.11157 0.03427 0.20920 0.00000 0.34378 21 3S 0.97378 -0.65803 0.03388 0.00000 0.96613 22 3PX 0.00000 0.00000 0.00000 -0.07164 0.00000 23 3PY -0.57068 0.35537 0.44996 0.00000 0.50815 24 3PZ 0.11777 -0.31651 -0.21677 0.00000 -0.31083 25 4XX -0.08430 0.00246 -0.09563 0.00000 -0.16803 26 4YY 0.08170 -0.12967 -0.24241 0.00000 -0.15054 27 4ZZ -0.07770 -0.08001 -0.16282 0.00000 -0.18363 28 4XY 0.00000 0.00000 0.00000 0.05513 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.02678 0.00000 30 4YZ -0.02648 0.13073 0.08731 0.00000 -0.01638 31 3 O 1S -0.01039 0.00395 0.00306 0.00000 0.00223 32 2S -0.16232 0.09283 -0.44615 0.00000 0.46896 33 2PX 0.00000 0.00000 0.00000 -0.19861 0.00000 34 2PY -0.11220 -0.29354 0.16366 0.00000 -0.35325 35 2PZ -0.11157 -0.03427 0.20920 0.00000 -0.34378 36 3S 0.97378 0.65803 0.03388 0.00000 -0.96613 37 3PX 0.00000 0.00000 0.00000 -0.07164 0.00000 38 3PY 0.57068 0.35537 -0.44996 0.00000 0.50815 39 3PZ 0.11777 0.31651 -0.21677 0.00000 0.31083 40 4XX -0.08430 -0.00246 -0.09563 0.00000 0.16803 41 4YY 0.08170 0.12967 -0.24241 0.00000 0.15054 42 4ZZ -0.07770 0.08001 -0.16282 0.00000 0.18363 43 4XY 0.00000 0.00000 0.00000 -0.05513 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.02678 0.00000 45 4YZ 0.02648 0.13073 -0.08731 0.00000 -0.01638 21 22 23 24 25 (A1)--V (A1)--V (A2)--V (B1)--V (B2)--V Eigenvalues -- 1.13707 1.17657 1.21276 1.22167 1.30853 1 1 N 1S 0.03200 -0.04325 0.00000 0.00000 0.00000 2 2S 0.22029 -0.50643 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.23834 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.16925 5 2PZ -0.20075 0.20302 0.00000 0.00000 0.00000 6 3S 0.46473 1.24023 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.83869 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 1.01944 9 3PZ -0.17734 -0.99478 0.00000 0.00000 0.00000 10 4XX -0.04695 0.01571 0.00000 0.00000 0.00000 11 4YY 0.20373 -0.26578 0.00000 0.00000 0.00000 12 4ZZ 0.12719 -0.10752 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.04609 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02129 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.04651 16 2 O 1S 0.00621 0.00610 0.00000 0.00000 0.00275 17 2S -0.05849 0.17536 0.00000 0.00000 0.05360 18 2PX 0.00000 0.00000 -0.67770 -0.64498 0.00000 19 2PY -0.60026 -0.04085 0.00000 0.00000 0.33328 20 2PZ -0.15201 -0.55121 0.00000 0.00000 0.53969 21 3S -0.11314 -0.82247 0.00000 0.00000 -0.53864 22 3PX 0.00000 0.00000 0.79814 0.93291 0.00000 23 3PY 0.88108 0.24721 0.00000 0.00000 -0.38307 24 3PZ -0.04899 0.71935 0.00000 0.00000 -0.90826 25 4XX -0.04790 0.13608 0.00000 0.00000 0.04814 26 4YY -0.06210 0.03769 0.00000 0.00000 -0.08632 27 4ZZ -0.03798 0.03853 0.00000 0.00000 0.07627 28 4XY 0.00000 0.00000 0.04259 -0.00382 0.00000 29 4XZ 0.00000 0.00000 0.00378 -0.04233 0.00000 30 4YZ -0.02229 0.01162 0.00000 0.00000 -0.02908 31 3 O 1S 0.00621 0.00610 0.00000 0.00000 -0.00275 32 2S -0.05849 0.17536 0.00000 0.00000 -0.05360 33 2PX 0.00000 0.00000 0.67770 -0.64498 0.00000 34 2PY 0.60026 0.04085 0.00000 0.00000 0.33328 35 2PZ -0.15201 -0.55121 0.00000 0.00000 -0.53969 36 3S -0.11314 -0.82247 0.00000 0.00000 0.53864 37 3PX 0.00000 0.00000 -0.79814 0.93291 0.00000 38 3PY -0.88108 -0.24721 0.00000 0.00000 -0.38307 39 3PZ -0.04899 0.71935 0.00000 0.00000 0.90826 40 4XX -0.04790 0.13608 0.00000 0.00000 -0.04814 41 4YY -0.06210 0.03769 0.00000 0.00000 0.08632 42 4ZZ -0.03798 0.03853 0.00000 0.00000 -0.07627 43 4XY 0.00000 0.00000 0.04259 0.00382 0.00000 44 4XZ 0.00000 0.00000 -0.00378 -0.04233 0.00000 45 4YZ 0.02229 -0.01162 0.00000 0.00000 -0.02908 26 27 28 29 30 (A1)--V (B2)--V (A2)--V (B1)--V (A1)--V Eigenvalues -- 1.50178 1.62951 1.71683 1.77013 1.77073 1 1 N 1S -0.02972 0.00000 0.00000 0.00000 0.00492 2 2S -0.85310 0.00000 0.00000 0.00000 -0.23859 3 2PX 0.00000 0.00000 0.00000 0.19373 0.00000 4 2PY 0.00000 0.06764 0.00000 0.00000 0.00000 5 2PZ -0.13534 0.00000 0.00000 0.00000 0.19974 6 3S 4.86576 0.00000 0.00000 0.00000 1.38928 7 3PX 0.00000 0.00000 0.00000 -0.12127 0.00000 8 3PY 0.00000 -2.40254 0.00000 0.00000 0.00000 9 3PZ -1.54485 0.00000 0.00000 0.00000 -0.56521 10 4XX 0.02314 0.00000 0.00000 0.00000 -0.22712 11 4YY 0.02620 0.00000 0.00000 0.00000 -0.29671 12 4ZZ -0.27829 0.00000 0.00000 0.00000 0.56103 13 4XY 0.00000 0.00000 0.60629 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.66630 0.00000 15 4YZ 0.00000 0.19191 0.00000 0.00000 0.00000 16 2 O 1S 0.06436 -0.06643 0.00000 0.00000 0.01350 17 2S 1.00141 -1.10109 0.00000 0.00000 0.34653 18 2PX 0.00000 0.00000 -0.08970 0.02364 0.00000 19 2PY -0.12353 0.23701 0.00000 0.00000 -0.08992 20 2PZ 0.18599 -0.16434 0.00000 0.00000 0.14312 21 3S -3.51659 3.40406 0.00000 0.00000 -1.07098 22 3PX 0.00000 0.00000 -0.07716 0.11406 0.00000 23 3PY 1.26845 -1.14627 0.00000 0.00000 0.49202 24 3PZ -0.77386 0.93390 0.00000 0.00000 -0.16100 25 4XX 0.43867 -0.12166 0.00000 0.00000 -0.00453 26 4YY 0.17421 -0.43497 0.00000 0.00000 0.42594 27 4ZZ 0.24005 -0.33838 0.00000 0.00000 -0.16880 28 4XY 0.00000 0.00000 -0.26584 0.40551 0.00000 29 4XZ 0.00000 0.00000 0.32036 0.09630 0.00000 30 4YZ -0.10773 0.02766 0.00000 0.00000 0.21083 31 3 O 1S 0.06436 0.06643 0.00000 0.00000 0.01350 32 2S 1.00141 1.10109 0.00000 0.00000 0.34653 33 2PX 0.00000 0.00000 0.08970 0.02364 0.00000 34 2PY 0.12353 0.23701 0.00000 0.00000 0.08992 35 2PZ 0.18599 0.16434 0.00000 0.00000 0.14312 36 3S -3.51659 -3.40406 0.00000 0.00000 -1.07098 37 3PX 0.00000 0.00000 0.07716 0.11406 0.00000 38 3PY -1.26845 -1.14627 0.00000 0.00000 -0.49202 39 3PZ -0.77386 -0.93390 0.00000 0.00000 -0.16100 40 4XX 0.43867 0.12166 0.00000 0.00000 -0.00453 41 4YY 0.17421 0.43497 0.00000 0.00000 0.42594 42 4ZZ 0.24005 0.33838 0.00000 0.00000 -0.16880 43 4XY 0.00000 0.00000 -0.26584 -0.40551 0.00000 44 4XZ 0.00000 0.00000 -0.32036 0.09630 0.00000 45 4YZ 0.10773 0.02766 0.00000 0.00000 -0.21083 31 32 33 34 35 (B2)--V (A2)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 2.09113 2.11289 2.13115 2.13984 2.34652 1 1 N 1S 0.00000 0.00000 0.00000 -0.03853 0.00000 2 2S 0.00000 0.00000 0.00000 -0.57261 0.00000 3 2PX 0.00000 0.00000 -0.09619 0.00000 0.00000 4 2PY -0.03228 0.00000 0.00000 0.00000 0.14264 5 2PZ 0.00000 0.00000 0.00000 0.02030 0.00000 6 3S 0.00000 0.00000 0.00000 2.53417 0.00000 7 3PX 0.00000 0.00000 -0.16731 0.00000 0.00000 8 3PY 0.94506 0.00000 0.00000 0.00000 0.85820 9 3PZ 0.00000 0.00000 0.00000 -1.09789 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.20208 0.00000 11 4YY 0.00000 0.00000 0.00000 0.21408 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.16898 0.00000 13 4XY 0.00000 -0.02347 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.22240 0.00000 0.00000 15 4YZ -0.29114 0.00000 0.00000 0.00000 -0.31209 16 2 O 1S 0.01244 0.00000 0.00000 0.02088 0.01610 17 2S 0.15757 0.00000 0.00000 0.32116 -0.12924 18 2PX 0.00000 0.05340 -0.07381 0.00000 0.00000 19 2PY 0.09671 0.00000 0.00000 0.02205 0.27340 20 2PZ -0.01690 0.00000 0.00000 -0.07418 0.04431 21 3S -0.82614 0.00000 0.00000 -1.52789 -0.37553 22 3PX 0.00000 -0.06733 0.11810 0.00000 0.00000 23 3PY 0.19571 0.00000 0.00000 0.63086 -0.13746 24 3PZ -0.26436 0.00000 0.00000 -0.17497 -0.37172 25 4XX 0.52040 0.00000 0.00000 -0.54679 -0.19779 26 4YY 0.07073 0.00000 0.00000 0.16323 0.49257 27 4ZZ -0.54828 0.00000 0.00000 0.52867 -0.33737 28 4XY 0.00000 0.51116 0.06337 0.00000 0.00000 29 4XZ 0.00000 0.49154 0.69036 0.00000 0.00000 30 4YZ -0.24782 0.00000 0.00000 0.17473 0.47781 31 3 O 1S -0.01244 0.00000 0.00000 0.02088 -0.01610 32 2S -0.15757 0.00000 0.00000 0.32116 0.12924 33 2PX 0.00000 -0.05340 -0.07381 0.00000 0.00000 34 2PY 0.09671 0.00000 0.00000 -0.02205 0.27340 35 2PZ 0.01690 0.00000 0.00000 -0.07418 -0.04431 36 3S 0.82614 0.00000 0.00000 -1.52789 0.37553 37 3PX 0.00000 0.06733 0.11810 0.00000 0.00000 38 3PY 0.19571 0.00000 0.00000 -0.63086 -0.13746 39 3PZ 0.26436 0.00000 0.00000 -0.17497 0.37172 40 4XX -0.52040 0.00000 0.00000 -0.54679 0.19779 41 4YY -0.07073 0.00000 0.00000 0.16323 -0.49257 42 4ZZ 0.54828 0.00000 0.00000 0.52867 0.33737 43 4XY 0.00000 0.51116 -0.06337 0.00000 0.00000 44 4XZ 0.00000 -0.49154 0.69036 0.00000 0.00000 45 4YZ -0.24782 0.00000 0.00000 -0.17473 0.47781 36 37 38 39 40 (A1)--V (B1)--V (B2)--V (A2)--V (A1)--V Eigenvalues -- 2.50902 2.71849 2.74322 2.87853 2.94952 1 1 N 1S -0.08033 0.00000 0.00000 0.00000 -0.00988 2 2S -0.61269 0.00000 0.00000 0.00000 0.03811 3 2PX 0.00000 -0.10452 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.32571 0.00000 0.00000 5 2PZ 0.11329 0.00000 0.00000 0.00000 -0.49672 6 3S 2.26284 0.00000 0.00000 0.00000 2.85863 7 3PX 0.00000 -0.57254 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.00072 0.00000 0.00000 9 3PZ -1.08860 0.00000 0.00000 0.00000 -1.48058 10 4XX -1.13207 0.00000 0.00000 0.00000 -0.35887 11 4YY 0.45118 0.00000 0.00000 0.00000 -0.01200 12 4ZZ 0.24109 0.00000 0.00000 0.00000 0.90578 13 4XY 0.00000 0.00000 0.00000 1.02184 0.00000 14 4XZ 0.00000 0.84759 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.89982 0.00000 0.00000 16 2 O 1S 0.01539 0.00000 0.01049 0.00000 0.04759 17 2S 0.00172 0.00000 0.46494 0.00000 0.46546 18 2PX 0.00000 -0.04468 0.00000 -0.00623 0.00000 19 2PY 0.22618 0.00000 -0.32618 0.00000 0.03715 20 2PZ -0.16717 0.00000 0.19220 0.00000 0.01148 21 3S -1.01283 0.00000 -0.65137 0.00000 -2.14988 22 3PX 0.00000 0.37238 0.00000 -0.25608 0.00000 23 3PY 0.37828 0.00000 0.32673 0.00000 1.16399 24 3PZ -0.00676 0.00000 -0.29375 0.00000 -0.33887 25 4XX 0.07467 0.00000 0.37915 0.00000 0.37757 26 4YY -0.06515 0.00000 0.15521 0.00000 -0.73476 27 4ZZ -0.08782 0.00000 -0.21516 0.00000 0.56680 28 4XY 0.00000 -0.67168 0.00000 0.51024 0.00000 29 4XZ 0.00000 0.20842 0.00000 -0.46577 0.00000 30 4YZ -0.30936 0.00000 0.29214 0.00000 0.32974 31 3 O 1S 0.01539 0.00000 -0.01049 0.00000 0.04759 32 2S 0.00172 0.00000 -0.46494 0.00000 0.46546 33 2PX 0.00000 -0.04468 0.00000 0.00623 0.00000 34 2PY -0.22618 0.00000 -0.32618 0.00000 -0.03715 35 2PZ -0.16717 0.00000 -0.19220 0.00000 0.01148 36 3S -1.01283 0.00000 0.65137 0.00000 -2.14988 37 3PX 0.00000 0.37238 0.00000 0.25608 0.00000 38 3PY -0.37828 0.00000 0.32673 0.00000 -1.16399 39 3PZ -0.00676 0.00000 0.29375 0.00000 -0.33887 40 4XX 0.07467 0.00000 -0.37915 0.00000 0.37757 41 4YY -0.06515 0.00000 -0.15521 0.00000 -0.73476 42 4ZZ -0.08782 0.00000 0.21516 0.00000 0.56680 43 4XY 0.00000 0.67168 0.00000 0.51024 0.00000 44 4XZ 0.00000 0.20842 0.00000 0.46577 0.00000 45 4YZ 0.30936 0.00000 0.29214 0.00000 -0.32974 41 42 43 44 45 (B2)--V (A1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 3.08659 3.18626 3.63448 3.88222 3.97482 1 1 N 1S 0.00000 -0.12696 -0.25603 0.00000 -0.33547 2 2S 0.00000 0.58802 0.96565 0.00000 0.67514 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.93672 0.00000 0.00000 -0.02751 0.00000 5 2PZ 0.00000 -0.38721 0.14336 0.00000 0.24468 6 3S 0.00000 2.68737 -0.62191 0.00000 3.43741 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -1.53177 0.00000 0.00000 -1.47060 0.00000 9 3PZ 0.00000 -0.63776 0.39012 0.00000 -0.87441 10 4XX 0.00000 -0.71385 -0.69082 0.00000 -1.11923 11 4YY 0.00000 0.92068 -1.31256 0.00000 -1.41461 12 4ZZ 0.00000 -0.78978 -0.68845 0.00000 -1.03983 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 1.04534 0.00000 0.00000 0.11581 0.00000 16 2 O 1S -0.00219 0.00335 -0.23046 -0.35640 0.24194 17 2S -0.54116 0.40433 0.20820 -0.05369 0.01705 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.13504 0.08968 -0.09108 0.12530 -0.20854 20 2PZ 0.08186 -0.10606 0.07058 -0.06631 0.14252 21 3S 1.79767 -1.50760 1.97030 3.66727 -2.69167 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.99943 0.77634 -0.49872 -0.81283 0.48909 24 3PZ 0.64861 -0.61526 0.38027 0.55647 -0.15587 25 4XX -0.34301 0.24100 -0.83054 -1.32991 0.73268 26 4YY 0.77952 -0.11558 -0.60779 -0.94529 0.88899 27 4ZZ -0.07989 -0.39745 -0.57636 -1.15104 0.96826 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.61431 0.74014 -0.35517 -0.15545 -0.13431 31 3 O 1S 0.00219 0.00335 -0.23046 0.35640 0.24194 32 2S 0.54116 0.40433 0.20820 0.05369 0.01705 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.13504 -0.08968 0.09108 0.12530 0.20854 35 2PZ -0.08186 -0.10606 0.07058 0.06631 0.14252 36 3S -1.79767 -1.50760 1.97030 -3.66727 -2.69167 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.99943 -0.77634 0.49872 -0.81283 -0.48909 39 3PZ -0.64861 -0.61526 0.38027 -0.55647 -0.15587 40 4XX 0.34301 0.24100 -0.83054 1.32991 0.73268 41 4YY -0.77952 -0.11558 -0.60779 0.94529 0.88899 42 4ZZ 0.07989 -0.39745 -0.57636 1.15104 0.96826 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.61431 -0.74014 0.35517 -0.15545 0.13431 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07047 2 2S -0.14794 0.47916 3 2PX 0.00000 0.00000 0.36151 4 2PY 0.00000 0.00000 0.00000 0.43182 5 2PZ -0.06472 0.08846 0.00000 0.00000 0.63819 6 3S -0.25102 0.53989 0.00000 0.00000 0.51958 7 3PX 0.00000 0.00000 0.21805 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10162 0.00000 9 3PZ -0.05269 0.09015 0.00000 0.00000 0.34739 10 4XX -0.01129 -0.01075 0.00000 0.00000 0.00819 11 4YY -0.00856 -0.01116 0.00000 0.00000 -0.02887 12 4ZZ -0.00688 -0.01725 0.00000 0.00000 -0.03753 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02374 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03512 0.00000 16 2 O 1S 0.00110 0.00532 0.00000 -0.02907 0.02789 17 2S -0.00038 -0.00759 0.00000 0.08048 -0.09516 18 2PX 0.00000 0.00000 0.25844 0.00000 0.00000 19 2PY 0.05767 -0.14670 0.00000 -0.25599 0.22876 20 2PZ -0.01224 0.05675 0.00000 0.20267 -0.15396 21 3S 0.05258 -0.14583 0.00000 -0.04059 -0.00033 22 3PX 0.00000 0.00000 0.16449 0.00000 0.00000 23 3PY 0.02271 -0.05706 0.00000 -0.14740 0.11892 24 3PZ 0.01234 -0.00464 0.00000 0.10908 -0.14926 25 4XX 0.00133 -0.00106 0.00000 -0.00130 -0.00536 26 4YY -0.00770 0.01826 0.00000 0.01192 -0.02697 27 4ZZ -0.00325 0.00847 0.00000 0.01124 0.00200 28 4XY 0.00000 0.00000 -0.01748 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00997 0.00000 0.00000 30 4YZ 0.00804 -0.01705 0.00000 -0.01633 0.00251 31 3 O 1S 0.00110 0.00532 0.00000 0.02907 0.02789 32 2S -0.00038 -0.00759 0.00000 -0.08048 -0.09516 33 2PX 0.00000 0.00000 0.25844 0.00000 0.00000 34 2PY -0.05767 0.14670 0.00000 -0.25599 -0.22876 35 2PZ -0.01224 0.05675 0.00000 -0.20267 -0.15396 36 3S 0.05258 -0.14583 0.00000 0.04059 -0.00033 37 3PX 0.00000 0.00000 0.16449 0.00000 0.00000 38 3PY -0.02271 0.05706 0.00000 -0.14740 -0.11892 39 3PZ 0.01234 -0.00464 0.00000 -0.10908 -0.14926 40 4XX 0.00133 -0.00106 0.00000 0.00130 -0.00536 41 4YY -0.00770 0.01826 0.00000 -0.01192 -0.02697 42 4ZZ -0.00325 0.00847 0.00000 -0.01124 0.00200 43 4XY 0.00000 0.00000 0.01748 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00997 0.00000 0.00000 45 4YZ -0.00804 0.01705 0.00000 -0.01633 -0.00251 6 7 8 9 10 6 3S 0.97953 7 3PX 0.00000 0.13152 8 3PY 0.00000 0.00000 0.04821 9 3PZ 0.32694 0.00000 0.00000 0.19664 10 4XX -0.00333 0.00000 0.00000 0.00286 0.00063 11 4YY -0.04931 0.00000 0.00000 -0.01676 -0.00042 12 4ZZ -0.03190 0.00000 0.00000 -0.02034 -0.00004 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01432 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00191 0.00000 0.00000 16 2 O 1S 0.04801 0.00000 0.00470 0.00491 0.00326 17 2S -0.14035 0.00000 -0.01375 -0.02658 -0.00672 18 2PX 0.00000 0.15588 0.00000 0.00000 0.00000 19 2PY -0.07095 0.00000 -0.00036 0.10939 0.00550 20 2PZ -0.19945 0.00000 0.12610 -0.09809 -0.00370 21 3S -0.23440 0.00000 -0.05773 0.01904 -0.00342 22 3PX 0.00000 0.09921 0.00000 0.00000 0.00000 23 3PY -0.03034 0.00000 0.01521 0.05838 0.00214 24 3PZ -0.22675 0.00000 0.07990 -0.09646 -0.00220 25 4XX -0.00525 0.00000 -0.00021 -0.00354 0.00001 26 4YY 0.00412 0.00000 0.00007 -0.01325 -0.00071 27 4ZZ 0.00624 0.00000 0.00556 0.00054 -0.00005 28 4XY 0.00000 -0.01054 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00601 0.00000 0.00000 0.00000 30 4YZ -0.01192 0.00000 -0.00386 0.00022 0.00046 31 3 O 1S 0.04801 0.00000 -0.00470 0.00491 0.00326 32 2S -0.14035 0.00000 0.01375 -0.02658 -0.00672 33 2PX 0.00000 0.15588 0.00000 0.00000 0.00000 34 2PY 0.07095 0.00000 -0.00036 -0.10939 -0.00550 35 2PZ -0.19945 0.00000 -0.12610 -0.09809 -0.00370 36 3S -0.23440 0.00000 0.05773 0.01904 -0.00342 37 3PX 0.00000 0.09921 0.00000 0.00000 0.00000 38 3PY 0.03034 0.00000 0.01521 -0.05838 -0.00214 39 3PZ -0.22675 0.00000 -0.07990 -0.09646 -0.00220 40 4XX -0.00525 0.00000 0.00021 -0.00354 0.00001 41 4YY 0.00412 0.00000 -0.00007 -0.01325 -0.00071 42 4ZZ 0.00624 0.00000 -0.00556 0.00054 -0.00005 43 4XY 0.00000 0.01054 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00601 0.00000 0.00000 0.00000 45 4YZ 0.01192 0.00000 -0.00386 -0.00022 -0.00046 11 12 13 14 15 11 4YY 0.00572 12 4ZZ -0.00031 0.00408 13 4XY 0.00000 0.00000 0.00295 14 4XZ 0.00000 0.00000 0.00000 0.00156 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00472 16 2 O 1S -0.00804 -0.00103 0.00000 0.00000 0.00975 17 2S 0.01934 0.00370 0.00000 0.00000 -0.02132 18 2PX 0.00000 0.00000 0.03538 -0.01697 0.00000 19 2PY 0.00938 -0.01769 0.00000 0.00000 0.03238 20 2PZ 0.03964 -0.01562 0.00000 0.00000 0.00313 21 3S 0.02146 0.00159 0.00000 0.00000 -0.01707 22 3PX 0.00000 0.00000 0.02764 -0.01080 0.00000 23 3PY 0.00741 -0.01119 0.00000 0.00000 0.02185 24 3PZ 0.03340 -0.00962 0.00000 0.00000 0.00465 25 4XX 0.00038 0.00011 0.00000 0.00000 0.00024 26 4YY 0.00005 0.00135 0.00000 0.00000 -0.00140 27 4ZZ 0.00060 -0.00106 0.00000 0.00000 -0.00002 28 4XY 0.00000 0.00000 -0.00103 0.00115 0.00000 29 4XZ 0.00000 0.00000 0.00081 -0.00065 0.00000 30 4YZ -0.00066 0.00079 0.00000 0.00000 0.00130 31 3 O 1S -0.00804 -0.00103 0.00000 0.00000 -0.00975 32 2S 0.01934 0.00370 0.00000 0.00000 0.02132 33 2PX 0.00000 0.00000 -0.03538 -0.01697 0.00000 34 2PY -0.00938 0.01769 0.00000 0.00000 0.03238 35 2PZ 0.03964 -0.01562 0.00000 0.00000 -0.00313 36 3S 0.02146 0.00159 0.00000 0.00000 0.01707 37 3PX 0.00000 0.00000 -0.02764 -0.01080 0.00000 38 3PY -0.00741 0.01119 0.00000 0.00000 0.02185 39 3PZ 0.03340 -0.00962 0.00000 0.00000 -0.00465 40 4XX 0.00038 0.00011 0.00000 0.00000 -0.00024 41 4YY 0.00005 0.00135 0.00000 0.00000 0.00140 42 4ZZ 0.00060 -0.00106 0.00000 0.00000 0.00002 43 4XY 0.00000 0.00000 -0.00103 -0.00115 0.00000 44 4XZ 0.00000 0.00000 -0.00081 -0.00065 0.00000 45 4YZ 0.00066 -0.00079 0.00000 0.00000 0.00130 16 17 18 19 20 16 2 O 1S 2.07964 17 2S -0.18124 0.50841 18 2PX 0.00000 0.00000 0.60890 19 2PY -0.03509 0.04497 0.00000 0.60689 20 2PZ 0.02180 -0.01976 0.00000 0.13170 0.76007 21 3S -0.26516 0.60959 0.00000 0.22492 -0.17325 22 3PX 0.00000 0.00000 0.44886 0.00000 0.00000 23 3PY -0.02700 0.03936 0.00000 0.39623 0.15268 24 3PZ 0.01486 -0.01048 0.00000 0.12289 0.55086 25 4XX -0.01187 -0.00723 0.00000 -0.00319 0.00410 26 4YY -0.01071 -0.00684 0.00000 -0.04195 0.00174 27 4ZZ -0.00916 -0.01224 0.00000 -0.00240 0.02709 28 4XY 0.00000 0.00000 -0.02489 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01683 0.00000 0.00000 30 4YZ 0.00063 -0.00328 0.00000 0.01473 -0.01914 31 3 O 1S -0.00075 0.00145 0.00000 -0.01771 -0.01765 32 2S 0.00145 0.00007 0.00000 0.04420 0.05801 33 2PX 0.00000 0.00000 -0.23939 0.00000 0.00000 34 2PY 0.01771 -0.04420 0.00000 0.16170 0.05255 35 2PZ -0.01765 0.05801 0.00000 -0.05255 0.05503 36 3S -0.00590 0.01086 0.00000 0.09475 0.10457 37 3PX 0.00000 0.00000 -0.21368 0.00000 0.00000 38 3PY 0.01013 -0.02877 0.00000 0.15641 0.06055 39 3PZ -0.01587 0.05187 0.00000 -0.04342 0.09196 40 4XX -0.00024 0.00134 0.00000 -0.00013 0.00599 41 4YY 0.00028 -0.00011 0.00000 -0.00224 0.01101 42 4ZZ 0.00001 0.00045 0.00000 0.00243 -0.00083 43 4XY 0.00000 0.00000 0.00010 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00258 0.00000 0.00000 45 4YZ 0.00063 -0.00131 0.00000 0.00547 0.00389 21 22 23 24 25 21 3S 0.85190 22 3PX 0.00000 0.33357 23 3PY 0.12969 0.00000 0.27120 24 3PZ -0.10147 0.00000 0.12416 0.41018 25 4XX -0.00939 0.00000 -0.00213 0.00363 0.00033 26 4YY -0.02382 0.00000 -0.02554 -0.00016 0.00053 27 4ZZ -0.02222 0.00000 0.00073 0.01826 0.00036 28 4XY 0.00000 -0.01764 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01212 0.00000 0.00000 0.00000 30 4YZ 0.00750 0.00000 0.00707 -0.01160 -0.00005 31 3 O 1S -0.00590 0.00000 -0.01013 -0.01587 -0.00024 32 2S 0.01086 0.00000 0.02877 0.05187 0.00134 33 2PX 0.00000 -0.21368 0.00000 0.00000 0.00000 34 2PY -0.09475 0.00000 0.15641 0.04342 0.00013 35 2PZ 0.10457 0.00000 -0.06055 0.09196 0.00599 36 3S 0.05160 0.00000 0.05178 0.08109 0.00013 37 3PX 0.00000 -0.18389 0.00000 0.00000 0.00000 38 3PY -0.05178 0.00000 0.13680 0.04610 -0.00053 39 3PZ 0.08109 0.00000 -0.04610 0.10816 0.00481 40 4XX 0.00013 0.00000 0.00053 0.00481 0.00006 41 4YY -0.00974 0.00000 0.00322 0.00811 0.00015 42 4ZZ 0.00235 0.00000 0.00100 0.00065 0.00012 43 4XY 0.00000 -0.00173 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00304 0.00000 0.00000 0.00000 45 4YZ -0.00255 0.00000 0.00473 0.00341 0.00012 26 27 28 29 30 26 4YY 0.00365 27 4ZZ 0.00064 0.00154 28 4XY 0.00000 0.00000 0.00121 29 4XZ 0.00000 0.00000 -0.00077 0.00050 30 4YZ -0.00131 -0.00100 0.00000 0.00000 0.00146 31 3 O 1S 0.00028 0.00001 0.00000 0.00000 -0.00063 32 2S -0.00011 0.00045 0.00000 0.00000 0.00131 33 2PX 0.00000 0.00000 -0.00010 -0.00258 0.00000 34 2PY 0.00224 -0.00243 0.00000 0.00000 0.00547 35 2PZ 0.01101 -0.00083 0.00000 0.00000 -0.00389 36 3S -0.00974 0.00235 0.00000 0.00000 0.00255 37 3PX 0.00000 0.00000 0.00173 -0.00304 0.00000 38 3PY -0.00322 -0.00100 0.00000 0.00000 0.00473 39 3PZ 0.00811 0.00065 0.00000 0.00000 -0.00341 40 4XX 0.00015 0.00012 0.00000 0.00000 -0.00012 41 4YY 0.00141 0.00016 0.00000 0.00000 -0.00035 42 4ZZ 0.00016 -0.00005 0.00000 0.00000 -0.00012 43 4XY 0.00000 0.00000 -0.00048 0.00020 0.00000 44 4XZ 0.00000 0.00000 -0.00020 0.00005 0.00000 45 4YZ 0.00035 0.00012 0.00000 0.00000 -0.00022 31 32 33 34 35 31 3 O 1S 2.07964 32 2S -0.18124 0.50841 33 2PX 0.00000 0.00000 0.60890 34 2PY 0.03509 -0.04497 0.00000 0.60689 35 2PZ 0.02180 -0.01976 0.00000 -0.13170 0.76007 36 3S -0.26516 0.60959 0.00000 -0.22492 -0.17325 37 3PX 0.00000 0.00000 0.44886 0.00000 0.00000 38 3PY 0.02700 -0.03936 0.00000 0.39623 -0.15268 39 3PZ 0.01486 -0.01048 0.00000 -0.12289 0.55086 40 4XX -0.01187 -0.00723 0.00000 0.00319 0.00410 41 4YY -0.01071 -0.00684 0.00000 0.04195 0.00174 42 4ZZ -0.00916 -0.01224 0.00000 0.00240 0.02709 43 4XY 0.00000 0.00000 0.02489 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.01683 0.00000 0.00000 45 4YZ -0.00063 0.00328 0.00000 0.01473 0.01914 36 37 38 39 40 36 3S 0.85190 37 3PX 0.00000 0.33357 38 3PY -0.12969 0.00000 0.27120 39 3PZ -0.10147 0.00000 -0.12416 0.41018 40 4XX -0.00939 0.00000 0.00213 0.00363 0.00033 41 4YY -0.02382 0.00000 0.02554 -0.00016 0.00053 42 4ZZ -0.02222 0.00000 -0.00073 0.01826 0.00036 43 4XY 0.00000 0.01764 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.01212 0.00000 0.00000 0.00000 45 4YZ -0.00750 0.00000 0.00707 0.01160 0.00005 41 42 43 44 45 41 4YY 0.00365 42 4ZZ 0.00064 0.00154 43 4XY 0.00000 0.00000 0.00121 44 4XZ 0.00000 0.00000 0.00077 0.00050 45 4YZ 0.00131 0.00100 0.00000 0.00000 0.00146 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07047 2 2S -0.03287 0.47916 3 2PX 0.00000 0.00000 0.36151 4 2PY 0.00000 0.00000 0.00000 0.43182 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63819 6 3S -0.04314 0.41869 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11323 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05277 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.18040 10 4XX -0.00057 -0.00684 0.00000 0.00000 0.00000 11 4YY -0.00043 -0.00710 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.01097 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00003 0.00000 -0.00040 -0.00024 17 2S 0.00000 -0.00073 0.00000 0.01086 0.00807 18 2PX 0.00000 0.00000 0.01235 0.00000 0.00000 19 2PY -0.00045 0.01763 0.00000 0.03523 0.02666 20 2PZ -0.00006 0.00429 0.00000 0.02362 0.00392 21 3S 0.00240 -0.03999 0.00000 -0.00807 0.00004 22 3PX 0.00000 0.00000 0.03093 0.00000 0.00000 23 3PY -0.00210 0.02404 0.00000 0.01932 0.02385 24 3PZ 0.00072 -0.00123 0.00000 0.02188 -0.00925 25 4XX 0.00000 -0.00007 0.00000 -0.00011 0.00029 26 4YY -0.00032 0.00488 0.00000 0.00256 0.00666 27 4ZZ -0.00006 0.00124 0.00000 0.00232 -0.00004 28 4XY 0.00000 0.00000 0.00269 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00097 0.00000 0.00000 30 4YZ -0.00036 0.00368 0.00000 0.00389 0.00014 31 3 O 1S 0.00000 0.00003 0.00000 -0.00040 -0.00024 32 2S 0.00000 -0.00073 0.00000 0.01086 0.00807 33 2PX 0.00000 0.00000 0.01235 0.00000 0.00000 34 2PY -0.00045 0.01763 0.00000 0.03523 0.02666 35 2PZ -0.00006 0.00429 0.00000 0.02362 0.00392 36 3S 0.00240 -0.03999 0.00000 -0.00807 0.00004 37 3PX 0.00000 0.00000 0.03093 0.00000 0.00000 38 3PY -0.00210 0.02404 0.00000 0.01932 0.02385 39 3PZ 0.00072 -0.00123 0.00000 0.02188 -0.00925 40 4XX 0.00000 -0.00007 0.00000 -0.00011 0.00029 41 4YY -0.00032 0.00488 0.00000 0.00256 0.00666 42 4ZZ -0.00006 0.00124 0.00000 0.00232 -0.00004 43 4XY 0.00000 0.00000 0.00269 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00097 0.00000 0.00000 45 4YZ -0.00036 0.00368 0.00000 0.00389 0.00014 6 7 8 9 10 6 3S 0.97953 7 3PX 0.00000 0.13152 8 3PY 0.00000 0.00000 0.04821 9 3PZ 0.00000 0.00000 0.00000 0.19664 10 4XX -0.00223 0.00000 0.00000 0.00000 0.00063 11 4YY -0.03305 0.00000 0.00000 0.00000 -0.00014 12 4ZZ -0.02138 0.00000 0.00000 0.00000 -0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00205 0.00000 0.00037 -0.00024 0.00000 17 2S -0.03539 0.00000 -0.00531 0.00646 -0.00029 18 2PX 0.00000 0.02295 0.00000 0.00000 0.00000 19 2PY 0.00979 0.00000 0.00003 0.01492 -0.00028 20 2PZ -0.01729 0.00000 0.01720 -0.00604 -0.00012 21 3S -0.11679 0.00000 -0.03019 -0.00626 -0.00074 22 3PX 0.00000 0.04907 0.00000 0.00000 0.00000 23 3PY 0.01406 0.00000 0.00013 0.01784 -0.00074 24 3PZ -0.06603 0.00000 0.02442 -0.02919 -0.00048 25 4XX -0.00134 0.00000 -0.00008 0.00084 0.00000 26 4YY 0.00144 0.00000 0.00002 0.00430 -0.00010 27 4ZZ 0.00182 0.00000 0.00240 -0.00008 0.00000 28 4XY 0.00000 0.00183 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00065 0.00000 0.00000 0.00000 30 4YZ 0.00122 0.00000 0.00016 -0.00002 -0.00005 31 3 O 1S 0.00205 0.00000 0.00037 -0.00024 0.00000 32 2S -0.03539 0.00000 -0.00531 0.00646 -0.00029 33 2PX 0.00000 0.02295 0.00000 0.00000 0.00000 34 2PY 0.00979 0.00000 0.00003 0.01492 -0.00028 35 2PZ -0.01729 0.00000 0.01720 -0.00604 -0.00012 36 3S -0.11679 0.00000 -0.03019 -0.00626 -0.00074 37 3PX 0.00000 0.04907 0.00000 0.00000 0.00000 38 3PY 0.01406 0.00000 0.00013 0.01784 -0.00074 39 3PZ -0.06603 0.00000 0.02442 -0.02919 -0.00048 40 4XX -0.00134 0.00000 -0.00008 0.00084 0.00000 41 4YY 0.00144 0.00000 0.00002 0.00430 -0.00010 42 4ZZ 0.00182 0.00000 0.00240 -0.00008 0.00000 43 4XY 0.00000 0.00183 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00065 0.00000 0.00000 0.00000 45 4YZ 0.00122 0.00000 0.00016 -0.00002 -0.00005 11 12 13 14 15 11 4YY 0.00572 12 4ZZ -0.00010 0.00408 13 4XY 0.00000 0.00000 0.00295 14 4XZ 0.00000 0.00000 0.00000 0.00156 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00472 16 2 O 1S -0.00026 -0.00001 0.00000 0.00000 -0.00034 17 2S 0.00446 0.00043 0.00000 0.00000 0.00436 18 2PX 0.00000 0.00000 0.00433 0.00131 0.00000 19 2PY -0.00173 0.00283 0.00000 0.00000 0.00717 20 2PZ 0.00812 -0.00018 0.00000 0.00000 -0.00020 21 3S 0.00732 0.00042 0.00000 0.00000 0.00228 22 3PX 0.00000 0.00000 0.00557 0.00137 0.00000 23 3PY -0.00227 0.00471 0.00000 0.00000 0.00186 24 3PZ 0.01131 -0.00114 0.00000 0.00000 0.00032 25 4XX 0.00005 0.00001 0.00000 0.00000 -0.00003 26 4YY 0.00001 0.00045 0.00000 0.00000 0.00039 27 4ZZ 0.00020 -0.00007 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00024 0.00024 0.00000 29 4XZ 0.00000 0.00000 0.00017 0.00002 0.00000 30 4YZ 0.00018 -0.00003 0.00000 0.00000 0.00009 31 3 O 1S -0.00026 -0.00001 0.00000 0.00000 -0.00034 32 2S 0.00446 0.00043 0.00000 0.00000 0.00436 33 2PX 0.00000 0.00000 0.00433 0.00131 0.00000 34 2PY -0.00173 0.00283 0.00000 0.00000 0.00717 35 2PZ 0.00812 -0.00018 0.00000 0.00000 -0.00020 36 3S 0.00732 0.00042 0.00000 0.00000 0.00228 37 3PX 0.00000 0.00000 0.00557 0.00137 0.00000 38 3PY -0.00227 0.00471 0.00000 0.00000 0.00186 39 3PZ 0.01131 -0.00114 0.00000 0.00000 0.00032 40 4XX 0.00005 0.00001 0.00000 0.00000 -0.00003 41 4YY 0.00001 0.00045 0.00000 0.00000 0.00039 42 4ZZ 0.00020 -0.00007 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00024 0.00024 0.00000 44 4XZ 0.00000 0.00000 0.00017 0.00002 0.00000 45 4YZ 0.00018 -0.00003 0.00000 0.00000 0.00009 16 17 18 19 20 16 2 O 1S 2.07964 17 2S -0.04235 0.50841 18 2PX 0.00000 0.00000 0.60890 19 2PY 0.00000 0.00000 0.00000 0.60689 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.76007 21 3S -0.04436 0.46551 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.22511 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.19872 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.27627 25 4XX -0.00040 -0.00396 0.00000 0.00000 0.00000 26 4YY -0.00036 -0.00374 0.00000 0.00000 0.00000 27 4ZZ -0.00031 -0.00670 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 -0.00003 0.00000 33 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 34 2PY 0.00000 -0.00003 0.00000 -0.00031 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 36 3S -0.00001 0.00025 0.00000 -0.00276 0.00000 37 3PX 0.00000 0.00000 -0.00295 0.00000 0.00000 38 3PY 0.00009 -0.00223 0.00000 -0.01328 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00127 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00003 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 21 22 23 24 25 21 3S 0.85190 22 3PX 0.00000 0.33357 23 3PY 0.00000 0.00000 0.27120 24 3PZ 0.00000 0.00000 0.00000 0.41018 25 4XX -0.00656 0.00000 0.00000 0.00000 0.00033 26 4YY -0.01665 0.00000 0.00000 0.00000 0.00018 27 4ZZ -0.01553 0.00000 0.00000 0.00000 0.00012 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S -0.00001 0.00000 0.00009 0.00000 0.00000 32 2S 0.00025 0.00000 -0.00223 0.00000 0.00000 33 2PX 0.00000 -0.00295 0.00000 0.00000 0.00000 34 2PY -0.00276 0.00000 -0.01328 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00127 0.00000 36 3S 0.00552 0.00000 -0.01171 0.00000 0.00000 37 3PX 0.00000 -0.01967 0.00000 0.00000 0.00000 38 3PY -0.01171 0.00000 -0.05079 0.00000 -0.00004 39 3PZ 0.00000 0.00000 0.00000 0.01157 0.00000 40 4XX 0.00000 0.00000 -0.00004 0.00000 0.00000 41 4YY -0.00078 0.00000 -0.00065 0.00000 0.00000 42 4ZZ 0.00006 0.00000 -0.00008 0.00000 0.00000 43 4XY 0.00000 -0.00008 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00016 0.00000 26 27 28 29 30 26 4YY 0.00365 27 4ZZ 0.00021 0.00154 28 4XY 0.00000 0.00000 0.00121 29 4XZ 0.00000 0.00000 0.00000 0.00050 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 36 3S -0.00078 0.00006 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000 38 3PY -0.00065 -0.00008 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00009 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 O 1S 2.07964 32 2S -0.04235 0.50841 33 2PX 0.00000 0.00000 0.60890 34 2PY 0.00000 0.00000 0.00000 0.60689 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.76007 36 3S -0.04436 0.46551 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.22511 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.19872 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.27627 40 4XX -0.00040 -0.00396 0.00000 0.00000 0.00000 41 4YY -0.00036 -0.00374 0.00000 0.00000 0.00000 42 4ZZ -0.00031 -0.00670 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.85190 37 3PX 0.00000 0.33357 38 3PY 0.00000 0.00000 0.27120 39 3PZ 0.00000 0.00000 0.00000 0.41018 40 4XX -0.00656 0.00000 0.00000 0.00000 0.00033 41 4YY -0.01665 0.00000 0.00000 0.00000 0.00018 42 4ZZ -0.01553 0.00000 0.00000 0.00000 0.00012 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00365 42 4ZZ 0.00021 0.00154 43 4XY 0.00000 0.00000 0.00121 44 4XZ 0.00000 0.00000 0.00000 0.00050 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 Gross orbital populations: 1 1 1 N 1S 1.99266 2 2S 0.86760 3 2PX 0.56861 4 2PY 0.70680 5 2PZ 0.93877 6 3S 0.88545 7 3PX 0.39376 8 3PY 0.11926 9 3PZ 0.38211 10 4XX -0.01478 11 4YY 0.01966 12 4ZZ -0.01391 13 4XY 0.02356 14 4XZ 0.00742 15 4YZ 0.03651 16 2 O 1S 1.99289 17 2S 0.90807 18 2PX 0.87198 19 2PY 0.90104 20 2PZ 1.07086 21 3S 1.03528 22 3PX 0.62291 23 3PY 0.49194 24 3PZ 0.65077 25 4XX -0.01077 26 4YY 0.00226 27 4ZZ -0.01295 28 4XY 0.00613 29 4XZ 0.00230 30 4YZ 0.01054 31 3 O 1S 1.99289 32 2S 0.90807 33 2PX 0.87198 34 2PY 0.90104 35 2PZ 1.07086 36 3S 1.03528 37 3PX 0.62291 38 3PY 0.49194 39 3PZ 0.65077 40 4XX -0.01077 41 4YY 0.00226 42 4ZZ -0.01295 43 4XY 0.00613 44 4XZ 0.00230 45 4YZ 0.01054 Condensed to atoms (all electrons): 1 2 3 1 N 6.568492 0.172492 0.172492 2 O 0.172492 8.489837 -0.119067 3 O 0.172492 -0.119067 8.489837 Mulliken charges: 1 1 N 0.086525 2 O -0.543262 3 O -0.543262 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.086525 2 O -0.543262 3 O -0.543262 Electronic spatial extent (au): = 118.2879 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2625 Tot= 0.2625 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3903 YY= -23.9217 ZZ= -19.0133 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3848 YY= -4.1466 ZZ= 0.7618 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.3100 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3495 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.6718 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.1079 YYYY= -102.6248 ZZZZ= -27.0210 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -17.5138 XXZZ= -6.2024 YYZZ= -19.9698 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.234178667258D+01 E-N=-6.159337871235D+02 KE= 2.036069386261D+02 Symmetry A1 KE= 1.214891747936D+02 Symmetry A2 KE= 4.734463143624D+00 Symmetry B1 KE= 3.549721788622D+00 Symmetry B2 KE= 7.383357890025D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -18.864522 29.033051 2 (A1)--O -18.864505 29.034418 3 (A1)--O -14.186012 21.970668 4 (A1)--O -0.859480 2.480511 5 (B2)--O -0.692752 2.865143 6 (A1)--O -0.322304 2.875875 7 (B2)--O -0.187051 2.477477 8 (B1)--O -0.173622 1.774861 9 (A1)--O -0.168317 1.907846 10 (A2)--O -0.006015 2.367232 11 (B2)--O 0.018601 2.541118 12 (A1)--O 0.056230 2.475269 13 (B1)--V 0.242396 2.552416 14 (A1)--V 0.554863 3.423733 15 (B2)--V 0.589256 2.773205 16 (A1)--V 0.906636 2.454165 17 (B2)--V 0.908599 2.849503 18 (A1)--V 0.928049 2.163256 19 (B1)--V 0.944640 2.647487 20 (B2)--V 1.121401 2.742590 21 (A1)--V 1.137071 3.262382 22 (A1)--V 1.176568 2.877250 23 (A2)--V 1.212761 3.562192 24 (B1)--V 1.221670 3.421424 25 (B2)--V 1.308531 3.336247 26 (A1)--V 1.501780 2.388222 27 (B2)--V 1.629513 2.571419 28 (A2)--V 1.716825 2.633383 29 (B1)--V 1.770131 2.643079 30 (A1)--V 1.770733 2.829647 31 (B2)--V 2.091130 2.873516 32 (A2)--V 2.112892 2.861639 33 (B1)--V 2.131147 2.928146 34 (A1)--V 2.139840 2.904509 35 (B2)--V 2.346520 3.548323 36 (A1)--V 2.509019 3.731879 37 (B1)--V 2.718493 3.626731 38 (B2)--V 2.743215 4.409552 39 (A2)--V 2.878532 3.806632 40 (A1)--V 2.949519 4.153250 41 (B2)--V 3.086588 4.968301 42 (A1)--V 3.186257 4.952990 43 (A1)--V 3.634476 9.058697 44 (B2)--V 3.882220 9.916678 45 (A1)--V 3.974821 9.684720 Total kinetic energy from orbitals= 2.036069386261D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379319/Gau-14346.EIn" output file "/scratch/webmo-13362/379319/Gau-14346.EOu" message file "/scratch/webmo-13362/379319/Gau-14346.EMs" fchk file "/scratch/webmo-13362/379319/Gau-14346.EFC" mat. el file "/scratch/webmo-13362/379319/Gau-14346.EUF" Writing Wrt12E file "/scratch/webmo-13362/379319/Gau-14346.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/ /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: O2N(-) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 2.00000 -14.18595 2 N 1 s Val( 2s) 1.50398 -0.21344 3 N 1 s Ryd( 3s) 0.03166 1.25926 4 N 1 s Ryd( 4s) 0.00010 3.75902 5 N 1 px Val( 2p) 0.96289 0.05474 6 N 1 px Ryd( 3p) 0.00103 0.95593 7 N 1 py Val( 2p) 0.85349 0.18275 8 N 1 py Ryd( 3p) 0.01769 1.00556 9 N 1 pz Val( 2p) 1.40549 0.07558 10 N 1 pz Ryd( 3p) 0.00643 0.98845 11 N 1 dxy Ryd( 3d) 0.00305 2.29604 12 N 1 dxz Ryd( 3d) 0.00191 2.15942 13 N 1 dyz Ryd( 3d) 0.00401 2.72064 14 N 1 dx2y2 Ryd( 3d) 0.00242 2.59913 15 N 1 dz2 Ryd( 3d) 0.00276 2.34116 16 O 2 s Cor( 1s) 2.00000 -18.86447 17 O 2 s Val( 2s) 1.77951 -0.45371 18 O 2 s Ryd( 3s) 0.00529 1.50900 19 O 2 s Ryd( 4s) 0.00013 3.48619 20 O 2 px Val( 2p) 1.51225 0.01558 21 O 2 px Ryd( 3p) 0.00083 1.22017 22 O 2 py Val( 2p) 1.50949 0.03082 23 O 2 py Ryd( 3p) 0.00221 1.37375 24 O 2 pz Val( 2p) 1.78158 0.01703 25 O 2 pz Ryd( 3p) 0.00184 1.30991 26 O 2 dxy Ryd( 3d) 0.00176 2.25427 27 O 2 dxz Ryd( 3d) 0.00072 2.16185 28 O 2 dyz Ryd( 3d) 0.00275 2.60430 29 O 2 dx2y2 Ryd( 3d) 0.00194 2.43621 30 O 2 dz2 Ryd( 3d) 0.00124 2.28814 31 O 3 s Cor( 1s) 2.00000 -18.86447 32 O 3 s Val( 2s) 1.77951 -0.45371 33 O 3 s Ryd( 3s) 0.00529 1.50900 34 O 3 s Ryd( 4s) 0.00013 3.48619 35 O 3 px Val( 2p) 1.51225 0.01558 36 O 3 px Ryd( 3p) 0.00083 1.22017 37 O 3 py Val( 2p) 1.50949 0.03082 38 O 3 py Ryd( 3p) 0.00221 1.37375 39 O 3 pz Val( 2p) 1.78158 0.01703 40 O 3 pz Ryd( 3p) 0.00184 1.30991 41 O 3 dxy Ryd( 3d) 0.00176 2.25427 42 O 3 dxz Ryd( 3d) 0.00072 2.16185 43 O 3 dyz Ryd( 3d) 0.00275 2.60430 44 O 3 dx2y2 Ryd( 3d) 0.00194 2.43621 45 O 3 dz2 Ryd( 3d) 0.00124 2.28814 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 0.20309 2.00000 4.72585 0.07106 6.79691 O 2 -0.60155 2.00000 6.58283 0.01872 8.60155 O 3 -0.60155 2.00000 6.58283 0.01872 8.60155 ==================================================================== * Total * -1.00000 6.00000 17.89151 0.10850 24.00000 Natural Population --------------------------------------------------------- Core 6.00000 ( 99.9999% of 6) Valence 17.89151 ( 99.3973% of 18) Natural Minimal Basis 23.89150 ( 99.5479% of 24) Natural Rydberg Basis 0.10850 ( 0.4521% of 24) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 1.50)2p( 3.22)3s( 0.03)3p( 0.03)3d( 0.01) O 2 [core]2s( 1.78)2p( 4.80)3s( 0.01)3d( 0.01) O 3 [core]2s( 1.78)2p( 4.80)3s( 0.01)3d( 0.01) 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 23.37454 0.62546 3 3 0 6 1 1 2 2 1.51 22.89010 1.10990 3 2 0 7 0 1 3 2 1.90 23.37454 0.62546 3 3 0 6 1 1 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 6.00000 (100.000% of 6) Valence Lewis 17.37454 ( 96.525% of 18) ================== ============================= Total Lewis 23.37454 ( 97.394% of 24) ----------------------------------------------------- Valence non-Lewis 0.58359 ( 2.432% of 24) Rydberg non-Lewis 0.04187 ( 0.174% of 24) ================== ============================= Total non-Lewis 0.62546 ( 2.606% of 24) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) 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 2. (2.00000) CR ( 1) O 2 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 3. (2.00000) CR ( 1) O 3 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 4. (1.99618) LP ( 1) N 1 s( 54.04%)p 0.85( 45.91%)d 0.00( 0.04%) 0.0000 0.7329 0.0575 -0.0009 0.0000 0.0000 0.0000 0.0000 0.6760 -0.0461 0.0000 0.0000 0.0000 0.0103 -0.0183 5. (1.99535) LP ( 1) O 2 s( 71.98%)p 0.39( 28.00%)d 0.00( 0.02%) 0.0000 0.8482 0.0196 0.0005 0.0000 0.0000 0.3149 -0.0034 -0.4252 -0.0017 0.0000 0.0000 0.0100 0.0065 -0.0050 6. (1.93944) LP ( 2) O 2 s( 2.90%)p33.50( 97.02%)d 0.03( 0.08%) 0.0000 0.1702 -0.0030 -0.0010 0.0000 0.0000 0.5986 0.0099 0.7821 0.0080 0.0000 0.0000 -0.0103 0.0137 0.0223 7. (1.99535) LP ( 1) O 3 s( 71.98%)p 0.39( 28.00%)d 0.00( 0.02%) 0.0000 0.8482 0.0196 0.0005 0.0000 0.0000 -0.3149 0.0034 -0.4252 -0.0017 0.0000 0.0000 -0.0100 0.0065 -0.0050 8. (1.93944) LP ( 2) O 3 s( 2.90%)p33.50( 97.02%)d 0.03( 0.08%) 0.0000 0.1702 -0.0030 -0.0010 0.0000 0.0000 -0.5986 -0.0099 0.7821 0.0080 0.0000 0.0000 0.0103 0.0137 0.0223 9. (1.51460) LP ( 3) O 3 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.9992 0.0024 0.0000 0.0000 0.0000 0.0000 0.0327 0.0218 0.0000 0.0000 0.0000 10. (1.99904) BD ( 1) N 1- O 2 ( 31.89%) 0.5647* N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0326 0.0000 0.0000 0.0000 0.0000 0.0404 -0.0444 0.0000 0.0000 0.0000 ( 68.11%) 0.8253* O 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0054 0.0000 0.0000 0.0000 0.0000 -0.0359 0.0225 0.0000 0.0000 0.0000 11. (1.99757) BD ( 2) N 1- O 2 ( 43.72%) 0.6612* N 1 s( 23.92%)p 3.17( 75.84%)d 0.01( 0.24%) 0.0000 0.4780 -0.1032 0.0017 0.0000 0.0000 0.7017 0.0758 -0.5099 -0.0144 0.0000 0.0000 -0.0425 -0.0228 0.0072 ( 56.28%) 0.7502* O 2 s( 25.42%)p 2.92( 74.25%)d 0.01( 0.32%) 0.0000 0.5009 -0.0579 -0.0021 0.0000 0.0000 -0.7331 0.0279 0.4519 -0.0106 0.0000 0.0000 -0.0440 -0.0352 -0.0084 12. (1.99757) BD ( 1) N 1- O 3 ( 43.72%) 0.6612* N 1 s( 23.92%)p 3.17( 75.84%)d 0.01( 0.24%) 0.0000 0.4780 -0.1032 0.0017 0.0000 0.0000 -0.7017 -0.0758 -0.5099 -0.0144 0.0000 0.0000 0.0425 -0.0228 0.0072 ( 56.28%) 0.7502* O 3 s( 25.42%)p 2.92( 74.25%)d 0.01( 0.32%) 0.0000 0.5009 -0.0579 -0.0021 0.0000 0.0000 0.7331 -0.0279 0.4519 -0.0106 0.0000 0.0000 0.0440 -0.0352 -0.0084 ---------------- non-Lewis ---------------------------------------------------- 13. (0.47971) BD*( 1) N 1- O 2 ( 68.11%) 0.8253* N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0326 0.0000 0.0000 0.0000 0.0000 0.0404 -0.0444 0.0000 0.0000 0.0000 ( 31.89%) -0.5647* O 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0054 0.0000 0.0000 0.0000 0.0000 -0.0359 0.0225 0.0000 0.0000 0.0000 14. (0.05194) BD*( 2) N 1- O 2 ( 56.28%) 0.7502* N 1 s( 23.92%)p 3.17( 75.84%)d 0.01( 0.24%) 0.0000 0.4780 -0.1032 0.0017 0.0000 0.0000 0.7017 0.0758 -0.5099 -0.0144 0.0000 0.0000 -0.0425 -0.0228 0.0072 ( 43.72%) -0.6612* O 2 s( 25.42%)p 2.92( 74.25%)d 0.01( 0.32%) 0.0000 0.5009 -0.0579 -0.0021 0.0000 0.0000 -0.7331 0.0279 0.4519 -0.0106 0.0000 0.0000 -0.0440 -0.0352 -0.0084 15. (0.05194) BD*( 1) N 1- O 3 ( 56.28%) 0.7502* N 1 s( 23.92%)p 3.17( 75.84%)d 0.01( 0.24%) 0.0000 0.4780 -0.1032 0.0017 0.0000 0.0000 -0.7017 -0.0758 -0.5099 -0.0144 0.0000 0.0000 0.0425 -0.0228 0.0072 ( 43.72%) -0.6612* O 3 s( 25.42%)p 2.92( 74.25%)d 0.01( 0.32%) 0.0000 0.5009 -0.0579 -0.0021 0.0000 0.0000 0.7331 -0.0279 0.4519 -0.0106 0.0000 0.0000 0.0440 -0.0352 -0.0084 16. (0.01177) RY ( 1) N 1 s( 71.52%)p 0.03( 2.34%)d 0.37( 26.14%) 0.0000 0.0526 0.8438 0.0209 0.0000 0.0000 0.0000 0.0000 -0.1295 -0.0813 0.0000 0.0000 0.0000 0.3498 0.3729 17. (0.01169) RY ( 2) N 1 s( 0.00%)p 1.00( 92.59%)d 0.08( 7.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1196 0.9548 0.0000 0.0000 0.0000 0.0000 -0.2722 0.0000 0.0000 18. (0.00462) RY ( 3) N 1 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 0.0000 0.0000 0.0000 0.0000 -0.0403 0.0013 0.0000 0.0000 0.0000 0.0000 0.9992 0.0018 0.0000 0.0000 0.0000 19. (0.00232) RY ( 4) N 1 s( 14.62%)p 4.60( 67.17%)d 1.25( 18.21%) 0.0000 0.0514 0.3246 0.1953 0.0000 0.0000 0.0000 0.0000 -0.0309 0.8190 0.0000 0.0000 0.0000 -0.3003 -0.3032 20. (0.00100) RY ( 5) N 1 s( 0.00%)p 1.00( 7.77%)d11.87( 92.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0281 0.2773 0.0000 0.0000 0.0000 0.0000 0.9604 0.0000 0.0000 21. (0.00000) RY ( 6) N 1 s( 84.43%)p 0.00( 0.17%)d 0.18( 15.40%) 22. (0.00000) RY ( 7) N 1 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 23. (0.00000) RY ( 8) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY ( 9) N 1 s( 23.75%)p 1.33( 31.58%)d 1.88( 44.66%) 25. (0.00000) RY (10) N 1 s( 3.80%)p 0.21( 0.79%)d25.14( 95.42%) 26. (0.00371) RY ( 1) O 2 s( 24.08%)p 2.88( 69.25%)d 0.28( 6.67%) 0.0000 0.0112 0.4825 -0.0887 0.0000 0.0000 -0.0305 -0.5595 0.0268 -0.6146 0.0000 0.0000 -0.0793 0.1442 0.1991 27. (0.00107) RY ( 2) O 2 s( 0.00%)p 1.00( 85.25%)d 0.17( 14.75%) 0.0000 0.0000 0.0000 0.0000 0.0203 0.9231 0.0000 0.0000 0.0000 0.0000 0.3756 -0.0804 0.0000 0.0000 0.0000 28. (0.00046) RY ( 3) O 2 s( 33.15%)p 1.83( 60.76%)d 0.18( 6.09%) 0.0000 0.0117 0.3324 0.4700 0.0000 0.0000 -0.0294 -0.4257 0.0144 0.6521 0.0000 0.0000 -0.2145 0.1129 0.0462 29. (0.00003) RY ( 4) O 2 s( 1.60%)p 3.08( 4.94%)d58.37( 93.46%) 30. (0.00001) RY ( 5) O 2 s( 5.38%)p 1.19( 6.41%)d16.39( 88.21%) 31. (0.00000) RY ( 6) O 2 s( 0.00%)p 1.00( 14.33%)d 5.98( 85.67%) 32. (0.00000) RY ( 7) O 2 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 33. (0.00000) RY ( 8) O 2 s( 66.49%)p 0.24( 15.88%)d 0.27( 17.63%) 34. (0.00000) RY ( 9) O 2 s( 52.56%)p 0.74( 39.03%)d 0.16( 8.41%) 35. (0.00000) RY (10) O 2 s( 16.43%)p 0.27( 4.46%)d 4.81( 79.11%) 36. (0.00371) RY ( 1) O 3 s( 24.08%)p 2.88( 69.25%)d 0.28( 6.67%) 0.0000 0.0112 0.4825 -0.0887 0.0000 0.0000 0.0305 0.5595 0.0268 -0.6146 0.0000 0.0000 0.0793 0.1442 0.1991 37. (0.00096) RY ( 2) O 3 s( 0.00%)p 1.00( 85.22%)d 0.17( 14.78%) 0.0000 0.0000 0.0000 0.0000 0.0118 0.9231 0.0000 0.0000 0.0000 0.0000 -0.3759 -0.0806 0.0000 0.0000 0.0000 38. (0.00046) RY ( 3) O 3 s( 33.15%)p 1.83( 60.76%)d 0.18( 6.09%) 0.0000 0.0117 0.3324 0.4700 0.0000 0.0000 0.0294 0.4257 0.0144 0.6521 0.0000 0.0000 0.2145 0.1129 0.0462 39. (0.00003) RY ( 4) O 3 s( 1.60%)p 3.08( 4.94%)d58.37( 93.46%) 40. (0.00001) RY ( 5) O 3 s( 5.38%)p 1.19( 6.41%)d16.39( 88.21%) 41. (0.00000) RY ( 6) O 3 s( 0.00%)p 1.00( 14.33%)d 5.98( 85.67%) 42. (0.00000) RY ( 7) O 3 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 43. (0.00000) RY ( 8) O 3 s( 52.56%)p 0.74( 39.03%)d 0.16( 8.41%) 44. (0.00000) RY ( 9) O 3 s( 66.49%)p 0.24( 15.88%)d 0.27( 17.63%) 45. (0.00000) RY (10) O 3 s( 16.43%)p 0.27( 4.46%)d 4.81( 79.11%) 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 =============================================================================== 4. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 5. LP ( 1) O 2 -- -- 146.2 90.0 -- -- -- -- 6. LP ( 2) O 2 -- -- 36.0 90.0 -- -- -- -- 7. LP ( 1) O 3 -- -- 146.2 270.0 -- -- -- -- 8. LP ( 2) O 3 -- -- 36.0 270.0 -- -- -- -- 9. LP ( 3) O 3 -- -- 89.7 0.4 -- -- -- -- 10. BD ( 1) N 1- O 2 122.1 90.0 90.9 179.0 88.7 89.7 180.5 89.5 11. BD ( 2) N 1- O 2 122.1 90.0 124.5 90.0 2.4 -- -- -- 12. BD ( 1) N 1- O 3 122.1 270.0 124.5 270.0 2.4 -- -- -- 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 2:- N 1-: O 3 50.2/49.8 3.9934 10 9 10 11 9 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 4. LP ( 1) N 1 26. RY ( 1) O 2 1.46 1.58 0.043 4. LP ( 1) N 1 36. RY ( 1) O 3 1.46 1.58 0.043 5. LP ( 1) O 2 16. RY ( 1) N 1 0.79 1.80 0.034 5. LP ( 1) O 2 17. RY ( 2) N 1 1.71 1.41 0.044 5. LP ( 1) O 2 19. RY ( 4) N 1 0.90 1.90 0.037 6. LP ( 2) O 2 15. BD*( 1) N 1- O 3 18.45 0.71 0.102 6. LP ( 2) O 2 16. RY ( 1) N 1 2.25 1.44 0.051 6. LP ( 2) O 2 17. RY ( 2) N 1 0.97 1.05 0.028 6. LP ( 2) O 2 19. RY ( 4) N 1 1.01 1.54 0.035 7. LP ( 1) O 3 16. RY ( 1) N 1 0.79 1.80 0.034 7. LP ( 1) O 3 17. RY ( 2) N 1 1.71 1.41 0.044 7. LP ( 1) O 3 19. RY ( 4) N 1 0.90 1.90 0.037 8. LP ( 2) O 3 14. BD*( 2) N 1- O 2 18.45 0.71 0.102 8. LP ( 2) O 3 16. RY ( 1) N 1 2.25 1.44 0.051 8. LP ( 2) O 3 17. RY ( 2) N 1 0.97 1.05 0.028 8. LP ( 2) O 3 19. RY ( 4) N 1 1.01 1.54 0.035 9. LP ( 3) O 3 13. BD*( 1) N 1- O 2 128.45 0.17 0.133 9. LP ( 3) O 3 18. RY ( 3) N 1 2.84 2.28 0.072 9. LP ( 3) O 3 22. RY ( 7) N 1 0.66 2.14 0.033 9. LP ( 3) O 3 23. RY ( 8) N 1 0.80 0.94 0.025 9. LP ( 3) O 3 37. RY ( 2) O 3 1.18 1.30 0.035 10. BD ( 1) N 1- O 2 13. BD*( 1) N 1- O 2 5.90 0.30 0.038 10. BD ( 1) N 1- O 2 37. RY ( 2) O 3 0.86 1.43 0.031 11. BD ( 2) N 1- O 2 36. RY ( 1) O 3 1.28 1.99 0.045 12. BD ( 1) N 1- O 3 26. RY ( 1) O 2 1.28 1.99 0.045 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (NO2) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 2.00000 -14.18595 2. CR ( 1) O 2 2.00000 -18.86447 3. CR ( 1) O 3 2.00000 -18.86447 4. LP ( 1) N 1 1.99618 -0.17538 26(v),36(v) 5. LP ( 1) O 2 1.99535 -0.37113 17(v),19(v),16(v) 6. LP ( 2) O 2 1.93944 -0.00994 15(v),16(v),19(v),17(v) 7. LP ( 1) O 3 1.99535 -0.37113 17(v),19(v),16(v) 8. LP ( 2) O 3 1.93944 -0.00994 14(v),16(v),19(v),17(v) 9. LP ( 3) O 3 1.51460 0.01531 13(v),18(v),37(g),23(v) 22(v) 10. BD ( 1) N 1- O 2 1.99904 -0.11578 13(g),37(v) 11. BD ( 2) N 1- O 2 1.99757 -0.58146 36(v) 12. BD ( 1) N 1- O 3 1.99757 -0.58146 26(v) ------ non-Lewis ---------------------------------- 13. BD*( 1) N 1- O 2 0.47971 0.18709 14. BD*( 2) N 1- O 2 0.05194 0.70308 15. BD*( 1) N 1- O 3 0.05194 0.70308 16. RY ( 1) N 1 0.01177 1.43199 17. RY ( 2) N 1 0.01169 1.04301 18. RY ( 3) N 1 0.00462 2.29238 19. RY ( 4) N 1 0.00232 1.52750 20. RY ( 5) N 1 0.00100 2.65755 21. RY ( 6) N 1 0.00000 3.42361 22. RY ( 7) N 1 0.00000 2.15903 23. RY ( 8) N 1 0.00000 0.95939 24. RY ( 9) N 1 0.00000 2.25947 25. RY (10) N 1 0.00000 2.28652 26. RY ( 1) O 2 0.00371 1.40504 27. RY ( 2) O 2 0.00107 1.31761 28. RY ( 3) O 2 0.00046 1.74603 29. RY ( 4) O 2 0.00003 2.57997 30. RY ( 5) O 2 0.00001 2.23293 31. RY ( 6) O 2 0.00000 2.16093 32. RY ( 7) O 2 0.00000 2.15733 33. RY ( 8) O 2 0.00000 3.18340 34. RY ( 9) O 2 0.00000 1.47204 35. RY (10) O 2 0.00000 2.37362 36. RY ( 1) O 3 0.00371 1.40504 37. RY ( 2) O 3 0.00096 1.31829 38. RY ( 3) O 3 0.00046 1.74603 39. RY ( 4) O 3 0.00003 2.57997 40. RY ( 5) O 3 0.00001 2.23293 41. RY ( 6) O 3 0.00000 2.16092 42. RY ( 7) O 3 0.00000 2.15734 43. RY ( 8) O 3 0.00000 1.47204 44. RY ( 9) O 3 0.00000 3.18340 45. RY (10) O 3 0.00000 2.37362 ------------------------------- Total Lewis 23.37454 ( 97.3939%) Valence non-Lewis 0.58359 ( 2.4316%) Rydberg non-Lewis 0.04187 ( 0.1745%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 1 1 2 2 3 3 END BOND D 1 2 S 1 3 END $END Maximum scratch memory used by NBO was 309719 words (2.36 MB) Maximum scratch memory used by G09NBO was 18623 words (0.14 MB) Read Unf file /scratch/webmo-13362/379319/Gau-14346.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title O2N(-) NAtoms= 3 NBasis= 45 NBsUse= 45 ICharg= -1 Multip= 1 NE= 24 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= 3 LenBuf= 4000 N= 3 0 0 0 0 Recovered energy= -205.120386358 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\N1O2(1-)\JZHOU\03-Jun-2019\0\\ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\O2 N(-)\\-1,1\N\O,1,1.271503352\O,1,1.271503352,2,115.7060439\\Version=EM 64L-G09RevD.01\State=1-A1\HF=-205.1203864\RMSD=2.738e-09\Dipole=-0.087 4514,0.,-0.0549581\Quadrupole=-0.4668098,2.5165107,-2.0497009,0.,1.644 0585,0.\PG=C02V [C2(N1),SGV(O2)]\\@ THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 0 minutes 1.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 3 15:56:58 2019.