Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33560/Gau-892960.inp" -scrdir="/scratch/webmo-1704971/33560/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 892961. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Mar-2023 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------ Se (singlet) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Se Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Se Framework group OH[O(Se)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- 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 0.4054000000D+06 0.8310049468D-03 0.6085000000D+05 0.6233137105D-02 0.1391000000D+05 0.3207119091D-01 0.3989000000D+04 0.1263607522D+00 0.1324000000D+04 0.3889923156D+00 0.4870000000D+03 0.5488832674D+00 S 3 1.00 0.000000000000 0.4870000000D+03 0.1796295293D+00 0.1932000000D+03 0.6222683694D+00 0.8219000000D+02 0.2506693431D+00 S 1 1.00 0.000000000000 0.3052000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1325000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.4510000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1867000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3193000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1120000000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3000000000D-01 0.1000000000D+01 0.1000000000D+01 P 3 1.00 0.000000000000 0.2706000000D+04 0.2214596058D-01 0.6386000000D+03 0.1817996764D+00 0.2038000000D+03 0.8615484666D+00 P 3 1.00 0.000000000000 0.7596000000D+02 0.3424286469D+00 0.3102000000D+02 0.5054080029D+00 0.1305000000D+02 0.2623689633D+00 P 3 1.00 0.000000000000 0.1305000000D+02 0.7016263348D-01 0.6986000000D+01 0.3841879930D+00 0.3234000000D+01 0.6036768464D+00 P 1 1.00 0.000000000000 0.1475000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.7275000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2869000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.9679000000D-01 0.1000000000D+01 D 4 1.00 0.000000000000 0.9901000000D+02 0.2559615332D-01 0.2841000000D+02 0.1545909260D+00 0.9863000000D+01 0.4287825684D+00 0.3514000000D+01 0.5862035114D+00 D 1 1.00 0.000000000000 0.1171000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6100000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1525000000D+00 0.1000000000D+01 **** There are 21 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 53 basis functions, 100 primitive gaussians, 57 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+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= 53 RedAO= T EigKep= 1.18D-02 NBF= 17 4 4 4 0 8 8 8 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 17 4 4 4 0 8 8 8 ExpMin= 3.00D-02 ExpMax= 4.05D+05 ExpMxC= 1.39D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=1915889. 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -2401.43226111 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0012 SCF density gives NOpUse= 8 NOpAll= 48. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) (EG) (?A) (T1U) (T1U) Virtual (T1U) (?A) (?B) (?B) (?B) (?A) (T2G) (T2G) (T2G) (?A) (?B) (?B) (?B) (?A) (?A) (T2G) (T2G) (T2G) (?A) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -453.91902 -58.11370 -52.17312 -52.16298 -52.16298 Alpha occ. eigenvalues -- -7.86043 -5.82286 -5.79025 -5.79025 -2.16696 Alpha occ. eigenvalues -- -2.15845 -2.15845 -2.13239 -2.13239 -0.67283 Alpha occ. eigenvalues -- -0.26355 -0.26355 Alpha virt. eigenvalues -- -0.23731 0.00015 0.03817 0.04238 0.04238 Alpha virt. eigenvalues -- 0.20026 0.20212 0.20212 0.22313 0.22313 Alpha virt. eigenvalues -- 0.33913 0.35970 0.35970 0.38706 1.17479 Alpha virt. eigenvalues -- 1.18108 1.18108 1.21493 1.21493 1.70332 Alpha virt. eigenvalues -- 1.74737 1.74737 4.28495 4.29551 4.29551 Alpha virt. eigenvalues -- 4.33339 4.33339 6.60225 6.77318 6.81800 Alpha virt. eigenvalues -- 6.81800 51.41147 260.48136 260.48749 260.48749 Alpha virt. eigenvalues -- 960.06055 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -453.91902 -58.11370 -52.17312 -52.16298 -52.16298 1 1 Se 1S 0.40037 -0.13216 0.00000 0.00000 0.00000 2 2S 0.66255 -0.37492 0.00000 0.00000 0.00000 3 3S 0.01209 0.55223 0.00000 0.00000 0.00000 4 4S -0.00346 0.56193 0.00000 0.00000 0.00000 5 5S 0.00156 0.06340 0.00000 0.00000 0.00000 6 6S -0.00069 -0.00989 0.00000 0.00000 0.00000 7 7S 0.00020 0.00223 0.00000 0.00000 0.00000 8 8S -0.00011 -0.00128 0.00000 0.00000 0.00000 9 9S 0.00003 0.00035 0.00000 0.00000 0.00000 10 9PX 0.00000 0.00000 -0.00021 0.00000 0.00000 11 9PY 0.00000 0.00000 0.00000 0.00000 -0.00020 12 9PZ 0.00000 0.00000 0.00000 -0.00020 0.00000 13 10PX 0.00000 0.00000 0.13263 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 0.00000 0.13265 15 10PZ 0.00000 0.00000 0.00000 0.13265 0.00000 16 11PX 0.00000 0.00000 0.92219 0.00000 0.00000 17 11PY 0.00000 0.00000 0.00000 0.00000 0.92224 18 11PZ 0.00000 0.00000 0.00000 0.92224 0.00000 19 12PX 0.00000 0.00000 0.02624 0.00000 0.00000 20 12PY 0.00000 0.00000 0.00000 0.00000 0.02607 21 12PZ 0.00000 0.00000 0.00000 0.02607 0.00000 22 13PX 0.00000 0.00000 -0.00985 0.00000 0.00000 23 13PY 0.00000 0.00000 0.00000 0.00000 -0.00970 24 13PZ 0.00000 0.00000 0.00000 -0.00970 0.00000 25 14PX 0.00000 0.00000 0.00565 0.00000 0.00000 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00555 27 14PZ 0.00000 0.00000 0.00000 0.00555 0.00000 28 15PX 0.00000 0.00000 -0.00208 0.00000 0.00000 29 15PY 0.00000 0.00000 0.00000 0.00000 -0.00204 30 15PZ 0.00000 0.00000 0.00000 -0.00204 0.00000 31 16PX 0.00000 0.00000 0.00073 0.00000 0.00000 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00071 33 16PZ 0.00000 0.00000 0.00000 0.00071 0.00000 34 17D 0 -0.00000 -0.00008 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00014 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00005 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 -0.00000 -0.00009 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 -0.00000 -0.00003 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00006 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00001 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 -0.00000 -0.00001 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (EG)--O Eigenvalues -- -7.86043 -5.82286 -5.79025 -5.79025 -2.16696 1 1 Se 1S 0.05241 0.00000 0.00000 0.00000 -0.00040 2 2S 0.16248 0.00000 0.00000 0.00000 -0.00123 3 3S -0.35499 0.00000 0.00000 0.00000 0.00259 4 4S -0.50969 0.00000 0.00000 0.00000 0.00520 5 5S 0.53795 0.00000 0.00000 0.00000 -0.00849 6 6S 0.73991 0.00000 0.00000 0.00000 -0.00423 7 7S 0.04668 0.00000 0.00000 0.00000 0.00998 8 8S -0.01946 0.00000 0.00000 0.00000 -0.00372 9 9S 0.00490 0.00000 0.00000 0.00000 0.00091 10 9PX 0.00000 -0.00030 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 0.00000 -0.00032 0.00000 12 9PZ 0.00000 0.00000 -0.00032 0.00000 0.00000 13 10PX 0.00000 -0.05428 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 -0.05439 0.00000 15 10PZ 0.00000 0.00000 -0.05439 0.00000 0.00000 16 11PX 0.00000 -0.41458 0.00000 0.00000 0.00000 17 11PY 0.00000 0.00000 0.00000 -0.41541 0.00000 18 11PZ 0.00000 0.00000 -0.41541 0.00000 0.00000 19 12PX 0.00000 0.87204 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00000 0.00000 0.87512 0.00000 21 12PZ 0.00000 0.00000 0.87512 0.00000 0.00000 22 13PX 0.00000 0.25075 0.00000 0.00000 0.00000 23 13PY 0.00000 0.00000 0.00000 0.24790 0.00000 24 13PZ 0.00000 0.00000 0.24790 0.00000 0.00000 25 14PX 0.00000 0.03887 0.00000 0.00000 0.00000 26 14PY 0.00000 0.00000 0.00000 0.03847 0.00000 27 14PZ 0.00000 0.00000 0.03847 0.00000 0.00000 28 15PX 0.00000 -0.00161 0.00000 0.00000 0.00000 29 15PY 0.00000 0.00000 0.00000 -0.00176 0.00000 30 15PZ 0.00000 0.00000 -0.00176 0.00000 0.00000 31 16PX 0.00000 0.00098 0.00000 0.00000 0.00000 32 16PY 0.00000 0.00000 0.00000 0.00105 0.00000 33 16PZ 0.00000 0.00000 0.00105 0.00000 0.00000 34 17D 0 -0.00156 0.00000 0.00000 0.00000 -0.41918 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00270 0.00000 0.00000 0.00000 0.72604 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 -0.00134 0.00000 0.00000 0.00000 -0.13641 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00232 0.00000 0.00000 0.00000 0.23626 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00050 0.00000 0.00000 0.00000 -0.01197 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 -0.00087 0.00000 0.00000 0.00000 0.02073 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 -0.00007 0.00000 0.00000 0.00000 -0.00556 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00012 0.00000 0.00000 0.00000 0.00962 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (T2G)--O (T2G)--O (T2G)--O (EG)--O O Eigenvalues -- -2.15845 -2.15845 -2.13239 -2.13239 -0.67283 1 1 Se 1S 0.00000 0.00000 0.00000 0.00000 -0.01640 2 2S 0.00000 0.00000 0.00000 0.00000 -0.05133 3 3S 0.00000 0.00000 0.00000 0.00000 0.11692 4 4S 0.00000 0.00000 0.00000 -0.00000 0.19021 5 5S 0.00000 0.00000 0.00000 0.00000 -0.26861 6 6S 0.00000 0.00000 0.00000 -0.00000 -0.47264 7 7S 0.00000 0.00000 0.00000 0.00000 0.87139 8 8S 0.00000 0.00000 0.00000 -0.00000 0.33024 9 9S 0.00000 0.00000 0.00000 0.00000 0.00098 10 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 17D 0 0.00000 0.00000 0.00000 0.72799 0.00638 35 17D+1 0.00000 0.83891 0.00000 0.00000 0.00000 36 17D-1 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20D+2 0.00000 0.00125 0.00000 -0.00000 0.00000 53 20D-2 -0.00000 0.00000 0.00127 0.00000 -0.00000 46 47 48 49 50 46 19D-1 0.00118 47 19D+2 -0.00000 0.00172 48 19D-2 -0.00000 -0.00000 0.00117 49 20D 0 0.00000 -0.00000 0.00000 0.00029 50 20D+1 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 51 20D-1 0.00025 0.00000 -0.00000 -0.00000 -0.00000 52 20D+2 0.00000 0.00037 0.00000 0.00000 -0.00000 53 20D-2 -0.00000 0.00000 0.00025 -0.00000 0.00000 51 52 53 51 20D-1 0.00026 52 20D+2 -0.00000 0.00037 53 20D-2 -0.00000 -0.00000 0.00025 Gross orbital populations: 1 1 1 Se 1S 0.77039 2 2S 1.18572 3 3S 1.03106 4 4S 0.94381 5 5S 0.81895 6 6S 1.22086 7 7S 1.46212 8 8S 0.56379 9 9S 0.00224 10 9PX -0.00002 11 9PY 0.02394 12 9PZ 0.02394 13 10PX 0.16683 14 10PY 0.16828 15 10PZ 0.16828 16 11PX 1.82474 17 11PY 1.82386 18 11PZ 1.82386 19 12PX 1.54118 20 12PY 1.59777 21 12PZ 1.59777 22 13PX 0.42074 23 13PY 0.37142 24 13PZ 0.37142 25 14PX 0.04736 26 14PY 0.30116 27 14PZ 0.30116 28 15PX -0.00102 29 15PY 1.02833 30 15PZ 1.02833 31 16PX 0.00019 32 16PY 0.68524 33 16PZ 0.68524 34 17D 0 1.61962 35 17D+1 1.61668 36 17D-1 1.62097 37 17D+2 1.61692 38 17D-2 1.61668 39 18D 0 0.35730 40 18D+1 0.36019 41 18D-1 0.35585 42 18D+2 0.36019 43 18D-2 0.36019 44 19D 0 0.02100 45 19D+1 0.02086 46 19D-1 0.02090 47 19D+2 0.02121 48 19D-2 0.02086 49 20D 0 0.00235 50 20D+1 0.00227 51 20D-1 0.00229 52 20D+2 0.00249 53 20D-2 0.00227 Condensed to atoms (all electrons): 1 1 Se 34.000000 Mulliken charges: 1 1 Se -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Se -0.000000 Electronic spatial extent (au): = 41.8287 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.3139 YY= -20.9736 ZZ= -20.9736 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4398 YY= -2.2199 ZZ= -2.2199 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.4503 YYYY= -33.8802 ZZZZ= -33.8802 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -8.0543 XXZZ= -8.0543 YYZZ= -11.2934 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-5.740653907318D+03 KE= 2.398439255612D+03 Symmetry AG KE= 1.476694769022D+03 Symmetry B1G KE= 3.833160908259D+01 Symmetry B2G KE= 3.833160908259D+01 Symmetry B3G KE= 3.844356520804D+01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.704049123808D+02 Symmetry B2U KE= 2.704049123808D+02 Symmetry B3U KE= 2.658278784550D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -453.919025 561.081144 2 (A1G)--O -58.113704 109.584096 3 (T1U)--O -52.173117 109.188935 4 (T1U)--O -52.162981 109.203874 5 (T1U)--O -52.162981 109.203874 6 (A1G)--O -7.860433 25.883892 7 (T1U)--O -5.822858 23.725004 8 (T1U)--O -5.790246 23.809522 9 (T1U)--O -5.790246 23.809522 10 (EG)--O -2.166965 19.149278 11 (T2G)--O -2.158450 19.165805 12 (T2G)--O -2.158450 19.165805 13 (T2G)--O -2.132394 19.221783 14 (EG)--O -2.132394 19.221783 15 O -0.672825 3.427191 16 (T1U)--O -0.263552 2.189060 17 (T1U)--O -0.263552 2.189060 18 (T1U)--V -0.237306 2.191391 19 V 0.000149 0.341990 20 V 0.038172 0.310600 21 V 0.042381 0.292931 22 V 0.042381 0.292931 23 V 0.200265 1.013768 24 (T2G)--V 0.202117 1.005819 25 (T2G)--V 0.202117 1.005819 26 (T2G)--V 0.223134 0.992324 27 V 0.223134 0.992324 28 V 0.339131 1.786924 29 V 0.359700 1.784048 30 V 0.359700 1.784048 31 V 0.387058 2.541254 32 V 1.174785 4.501051 33 (T2G)--V 1.181079 4.495761 34 (T2G)--V 1.181079 4.495761 35 (T2G)--V 1.214935 4.488104 36 V 1.214935 4.488104 37 (T1U)--V 1.703316 6.272534 38 (T1U)--V 1.747374 6.267252 39 (T1U)--V 1.747374 6.267252 40 (T2G)--V 4.284953 15.075663 41 (T2G)--V 4.295507 15.068907 42 (T2G)--V 4.295507 15.068907 43 (T2G)--V 4.333393 15.034080 44 (T2G)--V 4.333393 15.034080 45 (T2G)--V 6.602251 32.553453 46 (T1U)--V 6.773181 28.334984 47 (T1U)--V 6.818004 28.271345 48 (T1U)--V 6.818004 28.271345 49 (A1G)--V 51.411474 186.696605 50 (T1U)--V 260.481361 689.854819 51 (T1U)--V 260.487493 689.847159 52 (T1U)--V 260.487493 689.847159 53 (A1G)--V 960.060554 2425.354451 Total kinetic energy from orbitals= 2.398439255612D+03 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: Se (singlet) Storage needed: 8963 in NPA, 14577 in NBO ( 104857591 available) GSVD: LWork= 79 too small for GESVD, short by 5066 words or 5066 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Se 1 S Cor( 1S) 2.00000 -453.88537 2 Se 1 S Cor( 2S) 2.00000 -57.70529 3 Se 1 S Cor( 3S) 2.00000 -8.30227 4 Se 1 S Val( 4S) 1.99891 -0.67233 5 Se 1 S Ryd( 5S) 0.00002 1.00529 6 Se 1 S Ryd( 6S) 0.00000 10.58847 7 Se 1 S Ryd( 8S) 0.00000 392.97894 8 Se 1 S Ryd( 9S) 0.00000 570.53246 9 Se 1 S Ryd( 7S) 0.00000 43.35610 10 Se 1 px Cor( 2p) 2.00000 -52.14127 11 Se 1 px Cor( 3p) 2.00000 -5.85469 12 Se 1 px Ryd( 4p) 0.00000 -0.23729 13 Se 1 px Val( 5p) 0.00000 2.81584 14 Se 1 px Ryd( 9p) 0.00000 101.40362 15 Se 1 px Ryd( 7p) 0.00000 58.05209 16 Se 1 px Ryd( 8p) 0.00000 60.37379 17 Se 1 px Ryd( 6p) 0.00000 46.68979 18 Se 1 py Cor( 2p) 2.00000 -52.13091 19 Se 1 py Val( 3p) 2.00000 -5.82231 20 Se 1 py Cor( 4p) 2.00000 -0.26356 21 Se 1 py Ryd( 5p) 0.00000 2.85521 22 Se 1 py Ryd( 9p) 0.00000 101.41761 23 Se 1 py Ryd( 7p) 0.00000 58.07278 24 Se 1 py Ryd( 8p) 0.00000 60.41023 25 Se 1 py Ryd( 6p) 0.00000 46.69911 26 Se 1 pz Cor( 2p) 2.00000 -52.13091 27 Se 1 pz Val( 3p) 2.00000 -5.82231 28 Se 1 pz Cor( 4p) 2.00000 -0.26356 29 Se 1 pz Ryd( 5p) 0.00000 2.85521 30 Se 1 pz Ryd( 9p) 0.00000 101.41761 31 Se 1 pz Ryd( 7p) 0.00000 58.07278 32 Se 1 pz Ryd( 8p) 0.00000 60.41023 33 Se 1 pz Ryd( 6p) 0.00000 46.69911 34 Se 1 dxy Cor( 3d) 2.00000 -2.15845 35 Se 1 dxy Ryd( 4d) 0.00000 0.55883 36 Se 1 dxy Ryd( 6d) 0.00000 3.20997 37 Se 1 dxy Ryd( 5d) 0.00000 1.90991 38 Se 1 dxz Cor( 3d) 2.00000 -2.15845 39 Se 1 dxz Ryd( 4d) 0.00000 0.55883 40 Se 1 dxz Ryd( 6d) 0.00000 3.20997 41 Se 1 dxz Ryd( 5d) 0.00000 1.90991 42 Se 1 dyz Cor( 3d) 2.00000 -2.13238 43 Se 1 dyz Ryd( 4d) 0.00000 0.58925 44 Se 1 dyz Ryd( 6d) 0.00000 3.24583 45 Se 1 dyz Ryd( 5d) 0.00000 1.93638 46 Se 1 dx2y2 Cor( 3d) 1.99998 -2.15833 47 Se 1 dx2y2 Ryd( 4d) 0.00082 0.56228 48 Se 1 dx2y2 Ryd( 6d) 0.00000 3.21162 49 Se 1 dx2y2 Ryd( 5d) 0.00000 1.91361 50 Se 1 dz2 Cor( 3d) 1.99999 -2.14103 51 Se 1 dz2 Ryd( 4d) 0.00027 0.58026 52 Se 1 dz2 Ryd( 6d) 0.00000 3.23442 53 Se 1 dz2 Ryd( 5d) 0.00000 1.92879 WARNING: Population inversion found on atom Se 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Se 1 -0.00000 27.99996 5.99892 0.00112 34.00000 ======================================================================= * Total * -0.00000 27.99996 5.99892 0.00112 34.00000 Natural Population -------------------------------------------------------- Core 27.99996 ( 99.9999% of 28) Valence 5.99892 ( 99.9819% of 6) Natural Minimal Basis 33.99888 ( 99.9967% of 34) Natural Rydberg Basis 0.00112 ( 0.0033% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Se 1 [core]4S( 2.00) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.99996 0.00004 14 0 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 27.99996 (100.000% of 28) Valence Lewis 6.00000 (100.000% of 6) ================== ============================ Total Lewis 33.99996 (100.000% of 34) ----------------------------------------------------- Valence non-Lewis 0.00002 ( 0.000% of 34) Rydberg non-Lewis 0.00002 ( 0.000% of 34) ================== ============================ Total non-Lewis 0.00004 ( 0.000% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) CR ( 1)Se 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 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. (2.00000) CR ( 2)Se 1 s(100.00%) 0.0000 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 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 3. (2.00000) CR ( 3)Se 1 s(100.00%) 0.0000 0.0000 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 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 4. (2.00000) CR ( 4)Se 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 5. (2.00000) CR ( 5)Se 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 6. (2.00000) CR ( 6)Se 1 s( 0.00%)p 1.00(100.00%) 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 7)Se 1 s( 0.00%)p 1.00(100.00%) 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 8)Se 1 s( 0.00%)p 1.00(100.00%) 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 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 0.0000 9. (2.00000) CR ( 9)Se 1 s( 0.00%)p 1.00(100.00%) 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 0.0000 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 10. (2.00000) CR (10)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11. (2.00000) CR (11)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12. (2.00000) CR (12)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99998) CR (13)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR (14)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 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 1.0000 0.0000 0.0000 0.0000 15. (2.00000) LP ( 1)Se 1 s( 99.95%)p 0.00( 0.00%)d 0.00( 0.05%) 0.0000 0.0000 -0.0000 0.9997 -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 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 0.0202 -0.0001 0.0000 0.0000 -0.0116 0.0001 -0.0000 16. (2.00000) LP ( 2)Se 1 s( 0.00%)p 1.00(100.00%) 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 1.0000 0.0000 -0.0007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) LP ( 3)Se 1 s( 0.00%)p 1.00(100.00%) 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 1.0000 0.0000 -0.0007 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 18. (0.00002) LP*( 4)Se 1 s( 82.32%)p 0.00( 0.00%)d 0.21( 17.68%) 19. (0.00000) RY*( 1)Se 1 s(100.00%) 20. (0.00000) RY*( 2)Se 1 s(100.00%) 21. (0.00000) RY*( 3)Se 1 s(100.00%) 22. (0.00000) RY*( 4)Se 1 s(100.00%) 23. (0.00000) RY*( 5)Se 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*( 6)Se 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7)Se 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 8)Se 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 9)Se 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(10)Se 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(11)Se 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(12)Se 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(13)Se 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(14)Se 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(15)Se 1 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*(16)Se 1 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*(17)Se 1 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*(18)Se 1 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*(19)Se 1 s( 0.00%)p 1.00(100.00%) 38. (0.00000) RY*(20)Se 1 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*(21)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(27)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(28)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30)Se 1 s( 4.13%)p 0.00( 0.00%)d23.21( 95.87%) 49. (0.00000) RY*(31)Se 1 s( 9.81%)p 0.00( 0.00%)d 9.19( 90.19%) 50. (0.00000) RY*(32)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(33)Se 1 s( 1.03%)p 0.00( 0.00%)d95.99( 98.97%) 52. (0.00000) RY*(34)Se 1 s( 2.75%)p 0.00( 0.00%)d35.31( 97.25%) 53. (0.00000) RY*(35)Se 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 16. LP ( 2)Se 1 -- -- 90.0 90.0 -- -- -- -- 17. LP ( 3)Se 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Se) 1. CR ( 1)Se 1 2.00000 -453.88537 2. CR ( 2)Se 1 2.00000 -57.70529 3. CR ( 3)Se 1 2.00000 -8.30227 4. CR ( 4)Se 1 2.00000 -52.14127 5. CR ( 5)Se 1 2.00000 -5.85469 6. CR ( 6)Se 1 2.00000 -52.13091 7. CR ( 7)Se 1 2.00000 -0.26356 8. CR ( 8)Se 1 2.00000 -52.13091 9. CR ( 9)Se 1 2.00000 -0.26356 10. CR ( 10)Se 1 2.00000 -2.15845 11. CR ( 11)Se 1 2.00000 -2.15845 12. CR ( 12)Se 1 2.00000 -2.13238 13. CR ( 13)Se 1 1.99998 -2.15833 14. CR ( 14)Se 1 1.99999 -2.14103 15. LP ( 1)Se 1 2.00000 -0.67300 16. LP ( 2)Se 1 2.00000 -5.82231 17. LP ( 3)Se 1 2.00000 -5.82231 18. LP*( 4)Se 1 0.00002 1.31282 19. RY*( 1)Se 1 0.00000 10.58847 20. RY*( 2)Se 1 0.00000 392.97894 21. RY*( 3)Se 1 0.00000 570.53246 22. RY*( 4)Se 1 0.00000 43.35610 23. RY*( 5)Se 1 0.00000 -0.23729 24. RY*( 6)Se 1 0.00000 2.81584 25. RY*( 7)Se 1 0.00000 101.40362 26. RY*( 8)Se 1 0.00000 58.05209 27. RY*( 9)Se 1 0.00000 60.37379 28. RY*( 10)Se 1 0.00000 46.68979 29. RY*( 11)Se 1 0.00000 2.85522 30. RY*( 12)Se 1 0.00000 101.41761 31. RY*( 13)Se 1 0.00000 58.07278 32. RY*( 14)Se 1 0.00000 60.41023 33. RY*( 15)Se 1 0.00000 46.69911 34. RY*( 16)Se 1 0.00000 2.85522 35. RY*( 17)Se 1 0.00000 101.41761 36. RY*( 18)Se 1 0.00000 58.07278 37. RY*( 19)Se 1 0.00000 60.41023 38. RY*( 20)Se 1 0.00000 46.69911 39. RY*( 21)Se 1 0.00000 0.55883 40. RY*( 22)Se 1 0.00000 3.20997 41. RY*( 23)Se 1 0.00000 1.90991 42. RY*( 24)Se 1 0.00000 0.55883 43. RY*( 25)Se 1 0.00000 3.20997 44. RY*( 26)Se 1 0.00000 1.90991 45. RY*( 27)Se 1 0.00000 0.58925 46. RY*( 28)Se 1 0.00000 3.24583 47. RY*( 29)Se 1 0.00000 1.93638 48. RY*( 30)Se 1 0.00000 0.58258 49. RY*( 31)Se 1 0.00000 2.94570 50. RY*( 32)Se 1 0.00000 1.91589 51. RY*( 33)Se 1 0.00000 0.58737 52. RY*( 34)Se 1 0.00000 3.16302 53. RY*( 35)Se 1 0.00000 1.92955 ------------------------------- Total Lewis 33.99996 ( 99.9999%) Valence non-Lewis 0.00002 ( 0.0001%) Rydberg non-Lewis 0.00002 ( 0.0000%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\Se1\BESSELMAN\24-Mar-2023 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\Se (singlet)\\0,1\Se\\Version=ES64L-G16RevC.01\HF=-2401.4322611\ RMSD=5.423e-09\Dipole=0.,0.,0.\Quadrupole=-1.650434,-1.650434,3.300868 ,0.,0.,0.\PG=OH [O(Se1)]\\@ The archive entry for this job was punched. THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 0 minutes 2.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 20:22:02 2023.