Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33246/Gau-1481687.inp" -scrdir="/scratch/webmo-1704971/33246/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1481688. 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). 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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 18-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; ------------ Si (triplet) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 3 Si Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Si(3) Framework group OH[O(Si)] 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 14 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 0.6937923000D+05 0.7570004081D-03 0.1035494000D+05 0.5932003198D-02 0.2333879600D+04 0.3108801676D-01 0.6571429500D+03 0.1249670674D+00 0.2143011300D+03 0.3868972086D+00 0.7762916800D+02 0.5548882991D+00 S 3 1.00 0.000000000000 0.7762916800D+02 0.1778809451D+00 0.3063080700D+02 0.6277648062D+00 0.1280129500D+02 0.2476229236D+00 S 1 1.00 0.000000000000 0.3926866000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1452343000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2562340000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.9427900000D-01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3310000000D-01 0.1000000000D+01 0.1000000000D+01 P 4 1.00 0.000000000000 0.3354831900D+03 0.8865998148D-02 0.7890036600D+02 0.6829898573D-01 0.2498815000D+02 0.2909579392D+00 0.9219711000D+01 0.7321168470D+00 P 2 1.00 0.000000000000 0.3621140000D+01 0.6198794404D+00 0.1451310000D+01 0.4391483120D+00 P 1 1.00 0.000000000000 0.5049770000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1863170000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.6543200000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.9000000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2250000000D+00 0.1000000000D+01 **** There are 13 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 6 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 6 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 35 basis functions, 56 primitive gaussians, 37 cartesian basis functions 8 alpha electrons 6 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= 35 RedAO= T EigKep= 3.21D-02 NBF= 11 2 2 2 0 6 6 6 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 2 2 0 6 6 6 ExpMin= 3.31D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 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: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1069146. 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(UB3LYP) = -289.394467803 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 1.0000 = 2.0037 S= 1.0012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0037, after 2.0000 SCF density gives NOpUse= 8 NOpAll= 48. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (T2G) (?A) (?A) Virtual (?A) (A1G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (?A) (?A) (?A) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (EG) (EG) (T2G) (A1G) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (?A) Virtual (?B) (?B) (?B) (?A) (?B) (?B) (?B) (?B) (?A) (?B) (?B) (T2G) (T2G) (T2G) (?A) (?A) (T1U) (T1U) (T1U) (?A) (T2G) (T2G) (T2G) (?A) (A1G) (T1U) (T1U) (T1U) (A1G) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -66.14315 -5.30866 -3.67023 -3.66685 -3.66685 Alpha occ. eigenvalues -- -0.45592 -0.19415 -0.19415 Alpha virt. eigenvalues -- -0.12913 0.01397 0.04614 0.04614 0.04956 Alpha virt. eigenvalues -- 0.26067 0.26067 0.26618 0.26618 0.27463 Alpha virt. eigenvalues -- 0.27824 0.27824 0.28285 0.39239 1.19048 Alpha virt. eigenvalues -- 1.19048 1.19151 1.59105 1.59105 1.59136 Alpha virt. eigenvalues -- 1.59634 1.59634 5.19265 11.24601 11.24744 Alpha virt. eigenvalues -- 11.24744 140.58508 Beta occ. eigenvalues -- -66.13635 -5.30205 -3.66674 -3.65328 -3.65328 Beta occ. eigenvalues -- -0.39171 Beta virt. eigenvalues -- -0.11289 -0.08258 -0.08258 0.02105 0.05108 Beta virt. eigenvalues -- 0.05723 0.05723 0.28801 0.30064 0.30488 Beta virt. eigenvalues -- 0.30488 0.30811 0.30811 0.33332 0.33332 Beta virt. eigenvalues -- 0.41535 1.19873 1.22610 1.22610 1.59947 Beta virt. eigenvalues -- 1.60657 1.60657 1.62846 1.62846 5.20771 Beta virt. eigenvalues -- 11.25095 11.26576 11.26576 140.59148 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -66.14315 -5.30866 -3.67023 -3.66685 -3.66685 1 1 Si 1S 0.41754 -0.11715 0.00000 0.00000 0.00000 2 2S 0.64683 -0.30405 0.00000 0.00000 0.00000 3 3S 0.01391 0.53659 0.00000 0.00000 0.00000 4 4S -0.00463 0.57296 0.00000 0.00000 0.00000 5 5S 0.00182 0.05454 0.00000 0.00000 0.00000 6 6S -0.00127 -0.02649 0.00000 0.00000 0.00000 7 7S 0.00042 0.00805 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 -0.00295 0.00000 0.00000 9 7PY 0.00000 0.00000 0.00000 -0.00261 0.00000 10 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00261 11 8PX 0.00000 0.00000 0.40387 0.00000 0.00000 12 8PY 0.00000 0.00000 0.00000 0.40497 0.00000 13 8PZ 0.00000 0.00000 0.00000 0.00000 0.40497 14 9PX 0.00000 0.00000 0.68827 0.00000 0.00000 15 9PY 0.00000 0.00000 0.00000 0.68791 0.00000 16 9PZ 0.00000 0.00000 0.00000 0.00000 0.68791 17 10PX 0.00000 0.00000 0.06167 0.00000 0.00000 18 10PY 0.00000 0.00000 0.00000 0.06013 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.00000 0.06013 20 11PX 0.00000 0.00000 -0.01101 0.00000 0.00000 21 11PY 0.00000 0.00000 0.00000 -0.00992 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00992 23 12PX 0.00000 0.00000 0.00654 0.00000 0.00000 24 12PY 0.00000 0.00000 0.00000 0.00582 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.00000 0.00582 26 13D 0 -0.00000 -0.00038 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.00065 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 -0.00000 0.00018 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 -0.00031 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (T2G)--O O O V (A1G)--V Eigenvalues -- -0.45592 -0.19415 -0.19415 -0.12913 0.01397 1 1 Si 1S 0.03276 0.00000 0.00000 0.00000 -0.01172 2 2S 0.08981 0.00000 0.00000 0.00000 -0.03271 3 3S -0.20430 0.00000 0.00000 0.00000 0.07999 4 4S -0.34681 0.00000 0.00000 0.00000 0.11855 5 5S 0.65303 0.00000 0.00000 0.00000 -0.18722 6 6S 0.50917 0.00000 0.00000 0.00000 -1.07475 7 7S 0.00493 0.00000 0.00000 0.00000 1.65757 8 7PX 0.00000 0.00000 0.00000 0.07291 0.00000 9 7PY 0.00000 0.03040 0.00000 0.00000 0.00000 10 7PZ 0.00000 0.00000 0.03040 0.00000 0.00000 11 8PX 0.00000 0.00000 0.00000 -0.09325 0.00000 12 8PY 0.00000 -0.09776 0.00000 0.00000 0.00000 13 8PZ 0.00000 0.00000 -0.09776 0.00000 0.00000 14 9PX 0.00000 0.00000 0.00000 -0.16162 0.00000 15 9PY 0.00000 -0.16980 0.00000 0.00000 0.00000 16 9PZ 0.00000 0.00000 -0.16980 0.00000 0.00000 17 10PX 0.00000 0.00000 0.00000 0.20552 0.00000 18 10PY 0.00000 0.22129 0.00000 0.00000 0.00000 19 10PZ 0.00000 0.00000 0.22129 0.00000 0.00000 20 11PX 0.00000 0.00000 0.00000 0.51876 0.00000 21 11PY 0.00000 0.55469 0.00000 0.00000 0.00000 22 11PZ 0.00000 0.00000 0.55469 0.00000 0.00000 23 12PX 0.00000 0.00000 0.00000 0.37854 0.00000 24 12PY 0.00000 0.35814 0.00000 0.00000 0.00000 25 12PZ 0.00000 0.00000 0.35814 0.00000 0.00000 26 13D 0 0.00135 0.00000 0.00000 0.00000 -0.00013 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 -0.00234 0.00000 0.00000 0.00000 0.00022 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00828 0.00000 0.00000 0.00000 -0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 -0.01434 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V (T2G)--V (T2G)--V Eigenvalues -- 0.04614 0.04614 0.04956 0.26067 0.26067 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 -0.00000 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7S 0.00000 0.00000 0.00000 0.00000 -0.00000 8 7PX 0.00000 0.00000 1.73641 0.00000 0.00000 9 7PY 1.71579 0.00000 0.00000 0.00000 0.00000 10 7PZ 0.00000 1.71579 0.00000 0.00000 0.00000 11 8PX 0.00000 0.00000 0.04272 0.00000 0.00000 12 8PY 0.03927 0.00000 0.00000 0.00000 0.00000 13 8PZ 0.00000 0.03927 0.00000 0.00000 0.00000 14 9PX 0.00000 0.00000 0.07851 0.00000 0.00000 15 9PY 0.07255 0.00000 0.00000 0.00000 0.00000 16 9PZ 0.00000 0.07255 0.00000 0.00000 0.00000 17 10PX 0.00000 0.00000 -0.14568 0.00000 0.00000 18 10PY -0.13916 0.00000 0.00000 0.00000 0.00000 19 10PZ 0.00000 -0.13916 0.00000 0.00000 0.00000 20 11PX 0.00000 0.00000 -0.10538 0.00000 0.00000 21 11PY -0.09584 0.00000 0.00000 0.00000 0.00000 22 11PZ 0.00000 -0.09584 0.00000 0.00000 0.00000 23 12PX 0.00000 0.00000 -1.08174 0.00000 0.00000 24 12PY -1.02432 0.00000 0.00000 0.00000 0.00000 25 12PZ 0.00000 -1.02432 0.00000 0.00000 0.00000 26 13D 0 0.00000 0.00000 0.00000 0.00000 0.11136 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.12859 0.00000 29 13D+2 0.00000 0.00000 0.00000 0.00000 0.06429 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 0.00000 0.00000 0.00000 0.80935 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.93456 0.00000 34 14D+2 0.00000 0.00000 0.00000 0.00000 0.46728 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T2G)--V (T2G)--V (T2G)--V V V Eigenvalues -- 0.26618 0.26618 0.27463 0.27824 0.27824 1 1 Si 1S 0.00000 0.00000 0.00085 0.00000 0.00000 2 2S 0.00000 0.00000 0.00242 0.00000 0.00000 3 3S 0.00000 0.00000 -0.00653 0.00000 0.00000 4 4S 0.00000 0.00000 -0.00679 0.00000 0.00000 5 5S 0.00000 0.00000 0.02445 0.00000 0.00000 6 6S 0.00000 0.00000 -0.00778 0.00000 0.00000 7 7S 0.00000 0.00000 0.00708 0.00000 0.00000 8 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PY 0.00000 0.00000 0.00000 -1.72531 0.00000 10 7PZ 0.00000 0.00000 0.00000 0.00000 -1.72531 11 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PY 0.00000 0.00000 0.00000 0.08052 0.00000 13 8PZ 0.00000 0.00000 0.00000 0.00000 0.08052 14 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PY 0.00000 0.00000 0.00000 0.12481 0.00000 16 9PZ 0.00000 0.00000 0.00000 0.00000 0.12481 17 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PY 0.00000 0.00000 0.00000 -0.07949 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.00000 -0.07949 20 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PY 0.00000 0.00000 0.00000 -1.44527 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.00000 -1.44527 23 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 12PY 0.00000 0.00000 0.00000 2.94821 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.00000 2.94821 26 13D 0 0.00000 0.00000 -0.06454 0.00000 0.00000 27 13D+1 0.12811 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.00000 0.11179 0.00000 0.00000 30 13D-2 0.00000 0.12811 0.00000 0.00000 0.00000 31 14D 0 0.00000 0.00000 -0.46705 0.00000 0.00000 32 14D+1 0.93483 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 0.00000 0.80896 0.00000 0.00000 35 14D-2 0.00000 0.93483 0.00000 0.00000 0.00000 21 22 23 24 25 V (A1G)--V (T1U)--V (T1U)--V (T1U)--V Eigenvalues -- 0.28285 0.39239 1.19048 1.19048 1.19151 1 1 Si 1S 0.00000 -0.03054 0.00000 0.00000 0.00000 2 2S 0.00000 -0.08090 0.00000 0.00000 0.00000 3 3S 0.00000 0.15849 0.00000 0.00000 0.00000 4 4S 0.00000 0.51884 0.00000 0.00000 0.00000 5 5S 0.00000 -2.65394 0.00000 0.00000 0.00000 6 6S 0.00000 3.40728 0.00000 0.00000 0.00000 7 7S 0.00000 -1.42527 0.00000 0.00000 0.00000 8 7PX -1.70486 0.00000 0.00000 0.00000 0.81990 9 7PY 0.00000 0.00000 0.00000 0.82319 0.00000 10 7PZ 0.00000 0.00000 0.82319 0.00000 0.00000 11 8PX 0.08328 0.00000 0.00000 0.00000 0.18129 12 8PY 0.00000 0.00000 0.00000 0.18022 0.00000 13 8PZ 0.00000 0.00000 0.18022 0.00000 0.00000 14 9PX 0.12924 0.00000 0.00000 0.00000 0.40530 15 9PY 0.00000 0.00000 0.00000 0.40354 0.00000 16 9PZ 0.00000 0.00000 0.40354 0.00000 0.00000 17 10PX -0.08061 0.00000 0.00000 0.00000 -1.99945 18 10PY 0.00000 0.00000 0.00000 -1.99837 0.00000 19 10PZ 0.00000 0.00000 -1.99837 0.00000 0.00000 20 11PX -1.46919 0.00000 0.00000 0.00000 2.46846 21 11PY 0.00000 0.00000 0.00000 2.47513 0.00000 22 11PZ 0.00000 0.00000 2.47513 0.00000 0.00000 23 12PX 2.92937 0.00000 0.00000 0.00000 -1.81693 24 12PY 0.00000 0.00000 0.00000 -1.82386 0.00000 25 12PZ 0.00000 0.00000 -1.82386 0.00000 0.00000 26 13D 0 0.00000 -0.00002 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.00004 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 -0.00265 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 0.00459 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (T2G)--V (T2G)--V (EG)--V (EG)--V 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0.00000 0.00000 34 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 11PY 0.30790 22 11PZ 0.00000 0.30790 23 12PX 0.00000 -0.00000 0.00009 24 12PY 0.14306 -0.00000 0.00000 0.12834 25 12PZ 0.00000 0.14306 -0.00000 -0.00000 0.12834 26 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 13D 0 0.00003 27 13D+1 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 29 13D+2 0.00000 -0.00000 0.00000 0.00008 30 13D-2 -0.00000 0.00000 0.00000 -0.00000 0.00000 31 14D 0 0.00005 0.00000 0.00000 0.00000 -0.00000 32 14D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 -0.00000 0.00000 -0.00000 0.00000 0.00000 34 14D+2 -0.00000 0.00000 -0.00000 0.00014 -0.00000 35 14D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 31 32 33 34 35 31 14D 0 0.00040 32 14D+1 0.00000 0.00000 33 14D-1 0.00000 0.00000 -0.00000 34 14D+2 -0.00000 0.00000 -0.00000 0.00119 35 14D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Si 1S 0.78823 0.39410 0.39413 -0.00004 2 2S 1.18113 0.59058 0.59055 0.00003 3 3S 0.96312 0.48179 0.48133 0.00045 4 4S 1.02452 0.51113 0.51339 -0.00225 5 5S 1.11324 0.55981 0.55343 0.00638 6 6S 0.90265 0.45776 0.44490 0.01286 7 7S 0.02504 0.00452 0.02053 -0.01601 8 7PX -0.00018 -0.00009 -0.00009 0.00001 9 7PY 0.01841 0.01850 -0.00009 0.01859 10 7PZ 0.01841 0.01850 -0.00009 0.01859 11 8PX 0.64378 0.32205 0.32173 0.00032 12 8PY 0.65987 0.33761 0.32226 0.01535 13 8PZ 0.65987 0.33761 0.32226 0.01535 14 9PX 1.30263 0.65120 0.65144 -0.00024 15 9PY 1.29583 0.64409 0.65174 -0.00765 16 9PZ 1.29583 0.64409 0.65174 -0.00765 17 10PX 0.05742 0.02862 0.02880 -0.00018 18 10PY 0.20025 0.17238 0.02787 0.14450 19 10PZ 0.20025 0.17238 0.02787 0.14450 20 11PX -0.00455 -0.00221 -0.00234 0.00012 21 11PY 0.52274 0.52496 -0.00222 0.52717 22 11PZ 0.52274 0.52496 -0.00222 0.52717 23 12PX 0.00090 0.00044 0.00046 -0.00002 24 12PY 0.30290 0.30246 0.00044 0.30203 25 12PZ 0.30290 0.30246 0.00044 0.30203 26 13D 0 0.00007 0.00001 0.00006 -0.00006 27 13D+1 0.00000 0.00000 0.00000 -0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00022 0.00002 0.00019 -0.00017 30 13D-2 0.00000 0.00000 0.00000 -0.00000 31 14D 0 0.00044 0.00007 0.00037 -0.00030 32 14D+1 0.00000 0.00000 0.00000 -0.00000 33 14D-1 -0.00000 0.00000 -0.00000 0.00000 34 14D+2 0.00133 0.00022 0.00111 -0.00089 35 14D-2 0.00000 0.00000 0.00000 -0.00000 Condensed to atoms (all electrons): 1 1 Si 14.000000 Atomic-Atomic Spin Densities. 1 1 Si 2.000000 Mulliken charges and spin densities: 1 2 1 Si 0.000000 2.000000 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Si 0.000000 2.000000 Electronic spatial extent (au): = 31.9519 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= -11.2232 YY= -15.8766 ZZ= -15.8766 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1022 YY= -1.5511 ZZ= -1.5511 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= -18.1296 YYYY= -37.2531 ZZZZ= -37.2531 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -9.2281 XXZZ= -9.2281 YYZZ= -12.4177 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-6.896309075487D+02 KE= 2.889025131810D+02 Symmetry AG KE= 2.134935877542D+02 Symmetry B1G KE= 1.147188870138D-35 Symmetry B2G KE= 1.147188870138D-35 Symmetry B3G KE=-5.789133213934D-52 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.549534050822D+01 Symmetry B2U KE= 2.549534050822D+01 Symmetry B3U KE= 2.441824441038D+01 Symmetry AG SP= 9.188183912870D-15 Symmetry B1G SP=-7.943372882253D-36 Symmetry B2G SP=-7.943372882252D-36 Symmetry B3G SP= 8.057584027220D-52 Symmetry AU SP= 0.000000000000D+00 Symmetry B1U SP= 1.000000000000D+00 Symmetry B2U SP= 1.000000000000D+00 Symmetry B3U SP= 1.382129127194D-15 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -66.143151 92.128457 2 (A1G)--O -5.308659 13.052560 3 (T1U)--O -3.670231 12.213082 4 (T1U)--O -3.666847 12.245265 5 (T1U)--O -3.666847 12.245265 6 (T2G)--O -0.455920 1.564872 7 O -0.194147 1.026829 8 O -0.194147 1.026829 9 V -0.129134 0.940599 10 (A1G)--V 0.013974 0.294316 11 V 0.046136 0.244579 12 V 0.046136 0.244579 13 V 0.049564 0.275493 14 (T2G)--V 0.260667 0.878567 15 (T2G)--V 0.260667 0.878567 16 (T2G)--V 0.266182 0.878098 17 (T2G)--V 0.266182 0.878098 18 (T2G)--V 0.274625 0.879782 19 V 0.278238 0.939621 20 V 0.278238 0.939621 21 V 0.282854 0.982711 22 (A1G)--V 0.392394 1.842038 23 (T1U)--V 1.190477 4.020830 24 (T1U)--V 1.190477 4.020830 25 (T1U)--V 1.191513 4.048786 26 (T2G)--V 1.591049 3.435559 27 (T2G)--V 1.591049 3.435559 28 (EG)--V 1.591355 3.434658 29 (EG)--V 1.596338 3.435090 30 (T2G)--V 1.596338 3.435090 31 (A1G)--V 5.192648 21.002791 32 (T1U)--V 11.246013 36.667182 33 (T1U)--V 11.247437 36.650730 34 (T1U)--V 11.247437 36.650730 35 (A1G)--V 140.585076 365.404902 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -66.136353 92.139555 2 (A1G)--O -5.302050 13.039631 3 (T1U)--O -3.666744 12.205162 4 (T1U)--O -3.653275 12.223247 5 (T1U)--O -3.653275 12.223247 6 O -0.391710 1.568511 7 V -0.112893 0.906937 8 V -0.082582 0.817909 9 V -0.082582 0.817909 10 V 0.021048 0.287945 11 V 0.051075 0.296563 12 V 0.057229 0.330865 13 V 0.057229 0.330865 14 V 0.288007 1.003652 15 V 0.300640 0.884928 16 V 0.304875 1.040762 17 V 0.304875 1.040762 18 (T2G)--V 0.308110 0.879742 19 (T2G)--V 0.308110 0.879742 20 (T2G)--V 0.333317 0.878338 21 V 0.333317 0.878338 22 V 0.415351 1.869036 23 (T1U)--V 1.198732 4.046346 24 (T1U)--V 1.226100 4.057152 25 (T1U)--V 1.226100 4.057152 26 V 1.599473 3.432953 27 (T2G)--V 1.606570 3.433915 28 (T2G)--V 1.606570 3.433915 29 (T2G)--V 1.628464 3.435319 30 V 1.628464 3.435319 31 (A1G)--V 5.207712 20.981855 32 (T1U)--V 11.250949 36.669194 33 (T1U)--V 11.265759 36.657919 34 (T1U)--V 11.265759 36.657919 35 (A1G)--V 140.591480 365.399962 Total kinetic energy from orbitals= 2.889025131810D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Si(29) -0.07882 35.02454 12.49763 11.68293 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -2.006071 1.003036 1.003036 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -2.0061 212.812 75.937 70.987 1.0000 0.0000 0.0000 1 Si(29) Bbb 1.0030 -106.406 -37.968 -35.493 0.0000 0.0000 1.0000 Bcc 1.0030 -106.406 -37.968 -35.493 -0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- ******************************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: Si (triplet) Storage needed: 4025 in NPA, 6477 in NBO ( 104857591 available) GSVD: LWork= -335 too small for GESVD, short by 3221 words or 3221 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 2 Si 1 S Cor( 2S) 2.00000 3 Si 1 S Val( 3S) 1.99784 4 Si 1 S Ryd( 4S) 0.00010 5 Si 1 S Ryd( 5S) 0.00000 6 Si 1 S Ryd( 7S) 0.00000 7 Si 1 S Ryd( 6S) 0.00000 8 Si 1 px Cor( 2p) 2.00000 9 Si 1 px Ryd( 4p) 0.00000 10 Si 1 px Val( 3p) 0.00000 11 Si 1 px Ryd( 5p) 0.00000 12 Si 1 px Ryd( 7p) 0.00000 13 Si 1 px Ryd( 6p) 0.00000 14 Si 1 py Cor( 2p) 2.00000 15 Si 1 py Val( 3p) 1.00000 16 Si 1 py Ryd( 4p) 0.00000 17 Si 1 py Ryd( 5p) 0.00000 18 Si 1 py Ryd( 7p) 0.00000 19 Si 1 py Ryd( 6p) 0.00000 20 Si 1 pz Cor( 2p) 2.00000 21 Si 1 pz Val( 3p) 1.00000 22 Si 1 pz Ryd( 4p) 0.00000 23 Si 1 pz Ryd( 5p) 0.00000 24 Si 1 pz Ryd( 7p) 0.00000 25 Si 1 pz Ryd( 6p) 0.00000 26 Si 1 dxy Ryd( 3d) 0.00000 27 Si 1 dxy Ryd( 4d) 0.00000 28 Si 1 dxz Ryd( 3d) 0.00000 29 Si 1 dxz Ryd( 4d) 0.00000 30 Si 1 dyz Ryd( 3d) 0.00000 31 Si 1 dyz Ryd( 4d) 0.00000 32 Si 1 dx2y2 Ryd( 3d) 0.00154 33 Si 1 dx2y2 Ryd( 4d) 0.00000 34 Si 1 dz2 Ryd( 3d) 0.00051 35 Si 1 dz2 Ryd( 4d) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 0.00000 9.99999 3.99785 0.00216 14.00000 ======================================================================= * Total * 0.00000 9.99999 3.99785 0.00216 14.00000 Natural Population -------------------------------------------------------- Core 9.99999 ( 99.9999% of 10) Valence 3.99785 ( 99.9462% of 4) Natural Minimal Basis 13.99784 ( 99.9846% of 14) Natural Rydberg Basis 0.00216 ( 0.0154% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 2.00)3p( 2.00) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 1.00000 -66.13897 2 Si 1 S Cor( 2S) 1.00000 -5.31196 3 Si 1 S Val( 3S) 0.99963 -0.45652 4 Si 1 S Ryd( 4S) 0.00005 0.24622 5 Si 1 S Ryd( 5S) 0.00000 4.97900 6 Si 1 S Ryd( 6S) 0.00000 37.58207 7 Si 1 S Ryd( 7S) 0.00000 103.37675 8 Si 1 px Cor( 2p) 1.00000 -3.67023 9 Si 1 px Ryd( 3p) 0.00000 -0.12838 10 Si 1 px Val( 6p) 0.00000 3.97718 11 Si 1 px Ryd( 7p) 0.00000 5.06484 12 Si 1 px Ryd( 4p) 0.00000 0.11901 13 Si 1 px Ryd( 5p) 0.00000 3.60817 14 Si 1 py Val( 2p) 1.00000 -3.66684 15 Si 1 py Cor( 3p) 1.00000 -0.19415 16 Si 1 py Ryd( 6p) 0.00000 3.97498 17 Si 1 py Ryd( 7p) 0.00000 5.06070 18 Si 1 py Ryd( 4p) 0.00000 0.11828 19 Si 1 py Ryd( 5p) 0.00000 3.60833 20 Si 1 pz Val( 2p) 1.00000 -3.66684 21 Si 1 pz Cor( 3p) 1.00000 -0.19415 22 Si 1 pz Ryd( 6p) 0.00000 3.97498 23 Si 1 pz Ryd( 7p) 0.00000 5.06070 24 Si 1 pz Ryd( 4p) 0.00000 0.11828 25 Si 1 pz Ryd( 5p) 0.00000 3.60833 26 Si 1 dxy Ryd( 3d) 0.00000 0.27553 27 Si 1 dxy Ryd( 4d) 0.00000 1.58171 28 Si 1 dxz Ryd( 3d) 0.00000 0.27553 29 Si 1 dxz Ryd( 4d) 0.00000 1.58171 30 Si 1 dyz Ryd( 3d) 0.00000 0.26999 31 Si 1 dyz Ryd( 4d) 0.00000 1.58701 32 Si 1 dx2y2 Ryd( 3d) 0.00024 0.28011 33 Si 1 dx2y2 Ryd( 4d) 0.00000 1.58346 34 Si 1 dz2 Ryd( 3d) 0.00008 0.27337 35 Si 1 dz2 Ryd( 4d) 0.00000 1.58583 WARNING: Population inversion found on atom Si 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 -1.00000 5.00000 2.99963 0.00037 8.00000 ======================================================================= * Total * -1.00000 5.00000 2.99963 0.00037 8.00000 Natural Population -------------------------------------------------------- Core 5.00000 (100.0000% of 5) Valence 2.99963 ( 99.9876% of 3) Natural Minimal Basis 7.99963 ( 99.9953% of 8) Natural Rydberg Basis 0.00037 ( 0.0047% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 1.00) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 8.00000 0.00000 5 0 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.00000 (100.000% of 5) Valence Lewis 3.00000 (100.000% of 3) ================== ============================ Total Lewis 8.00000 (100.000% of 8) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 8) Rydberg non-Lewis 0.00000 ( 0.000% of 8) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Si 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 2. (1.00000) CR ( 2)Si 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 3. (1.00000) CR ( 3)Si 1 s( 0.00%)p 1.00(100.00%) 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 4. (1.00000) CR ( 4)Si 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 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 5. (1.00000) CR ( 5)Si 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 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 6. (1.00000) LP ( 1)Si 1 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.03%) 0.0000 0.0000 0.9998 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0155 0.0010 0.0090 -0.0006 7. (1.00000) LP ( 2)Si 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 1.0000 0.0000 0.0008 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.00000) LP ( 3)Si 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 0.0008 0.0002 -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. (0.00000) LP*( 4)Si 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 1)Si 1 s(100.00%) 11. (0.00000) RY*( 2)Si 1 s(100.00%) 12. (0.00000) RY*( 3)Si 1 s(100.00%) 13. (0.00000) RY*( 4)Si 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 5)Si 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 6)Si 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 7)Si 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*( 8)Si 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 9)Si 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(10)Si 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(11)Si 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*(12)Si 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*(13)Si 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*(14)Si 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*(15)Si 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*(16)Si 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*(17)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(18)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(19)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(20)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*(21)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(22)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*(23)Si 1 s( 0.02%)p 0.00( 0.00%)d99.99( 99.98%) 33. (0.00000) RY*(24)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(25)Si 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 35. (0.00000) RY*(26)Si 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 ======================================================================================== 7. LP ( 2)Si 1 -- -- 90.0 90.0 -- -- -- -- 8. LP ( 3)Si 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 (Si) 1. CR ( 1)Si 1 1.00000 -66.13897 2. CR ( 2)Si 1 1.00000 -5.31196 3. CR ( 3)Si 1 1.00000 -3.67023 4. CR ( 4)Si 1 1.00000 -0.19415 5. CR ( 5)Si 1 1.00000 -0.19415 6. LP ( 1)Si 1 1.00000 -0.45679 7. LP ( 2)Si 1 1.00000 -3.66685 8. LP ( 3)Si 1 1.00000 -3.66685 9. LP*( 4)Si 1 0.00000 0.24626 10. RY*( 1)Si 1 0.00000 4.97900 11. RY*( 2)Si 1 0.00000 37.58207 12. RY*( 3)Si 1 0.00000 103.37675 13. RY*( 4)Si 1 0.00000 -0.12838 14. RY*( 5)Si 1 0.00000 3.97718 15. RY*( 6)Si 1 0.00000 5.06484 16. RY*( 7)Si 1 0.00000 0.11901 17. RY*( 8)Si 1 0.00000 3.60817 18. RY*( 9)Si 1 0.00000 3.97498 19. RY*( 10)Si 1 0.00000 5.06070 20. RY*( 11)Si 1 0.00000 0.11828 21. RY*( 12)Si 1 0.00000 3.60833 22. RY*( 13)Si 1 0.00000 3.97498 23. RY*( 14)Si 1 0.00000 5.06070 24. RY*( 15)Si 1 0.00000 0.11828 25. RY*( 16)Si 1 0.00000 3.60833 26. RY*( 17)Si 1 0.00000 0.27553 27. RY*( 18)Si 1 0.00000 1.58171 28. RY*( 19)Si 1 0.00000 0.27553 29. RY*( 20)Si 1 0.00000 1.58171 30. RY*( 21)Si 1 0.00000 0.26999 31. RY*( 22)Si 1 0.00000 1.58701 32. RY*( 23)Si 1 0.00000 0.28029 33. RY*( 24)Si 1 0.00000 1.58346 34. RY*( 25)Si 1 0.00000 0.27343 35. RY*( 26)Si 1 0.00000 1.58583 ------------------------------- Total Lewis 8.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 1.00000 -66.13222 2 Si 1 S Cor( 2S) 1.00000 -5.30537 3 Si 1 S Val( 3S) 0.99822 -0.39125 4 Si 1 S Ryd( 4S) 0.00005 0.25453 5 Si 1 S Ryd( 5S) 0.00000 4.99201 6 Si 1 S Ryd( 6S) 0.00000 37.60050 7 Si 1 S Ryd( 7S) 0.00000 103.38873 8 Si 1 px Cor( 2p) 1.00000 -3.66674 9 Si 1 px Ryd( 3p) 0.00000 -0.11122 10 Si 1 px Val( 6p) 0.00000 3.98246 11 Si 1 px Ryd( 7p) 0.00000 5.07254 12 Si 1 px Ryd( 4p) 0.00000 0.11961 13 Si 1 px Ryd( 5p) 0.00000 3.61248 14 Si 1 py Cor( 2p) 1.00000 -3.65327 15 Si 1 py Val( 3p) 0.00000 -0.07802 16 Si 1 py Ryd( 6p) 0.00000 4.00360 17 Si 1 py Ryd( 7p) 0.00000 5.09604 18 Si 1 py Ryd( 4p) 0.00000 0.12158 19 Si 1 py Ryd( 5p) 0.00000 3.62818 20 Si 1 pz Cor( 2p) 1.00000 -3.65327 21 Si 1 pz Val( 3p) 0.00000 -0.07802 22 Si 1 pz Ryd( 6p) 0.00000 4.00360 23 Si 1 pz Ryd( 7p) 0.00000 5.09604 24 Si 1 pz Ryd( 4p) 0.00000 0.12158 25 Si 1 pz Ryd( 5p) 0.00000 3.62818 26 Si 1 dxy Ryd( 3d) 0.00000 0.31694 27 Si 1 dxy Ryd( 4d) 0.00000 1.59774 28 Si 1 dxz Ryd( 3d) 0.00000 0.31694 29 Si 1 dxz Ryd( 4d) 0.00000 1.59774 30 Si 1 dyz Ryd( 3d) 0.00000 0.34240 31 Si 1 dyz Ryd( 4d) 0.00000 1.61938 32 Si 1 dx2y2 Ryd( 3d) 0.00130 0.31675 33 Si 1 dx2y2 Ryd( 4d) 0.00000 1.59769 34 Si 1 dz2 Ryd( 3d) 0.00043 0.33385 35 Si 1 dz2 Ryd( 4d) 0.00000 1.61215 WARNING: Population inversion found on atom Si 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 1.00000 5.00000 0.99822 0.00179 6.00000 ======================================================================= * Total * 1.00000 5.00000 0.99822 0.00179 6.00000 Natural Population -------------------------------------------------------- Core 5.00000 ( 99.9999% of 5) Valence 0.99822 ( 99.8218% of 1) Natural Minimal Basis 5.99821 ( 99.9702% of 6) Natural Rydberg Basis 0.00179 ( 0.0298% of 6) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 1.00) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 6.00000 0.00000 5 0 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.00000 (100.000% of 5) Valence Lewis 1.00000 (100.000% of 1) ================== ============================ Total Lewis 6.00000 (100.000% of 6) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 6) Rydberg non-Lewis 0.00000 ( 0.000% of 6) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 6) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Si 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 2. (1.00000) CR ( 2)Si 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 3. (1.00000) CR ( 3)Si 1 s( 0.00%)p 1.00(100.00%) 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 4. (1.00000) CR ( 4)Si 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 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 5. (1.00000) CR ( 5)Si 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 6. (1.00000) LP ( 1)Si 1 s( 99.83%)p 0.00( 0.00%)d 0.00( 0.17%) 0.0000 -0.0000 0.9991 0.0070 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0361 0.0004 -0.0208 -0.0002 7. (0.00000) LP*( 2)Si 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 8. (0.00000) LP*( 3)Si 1 s(100.00%) 9. (0.00000) LP*( 4)Si 1 s(100.00%) 10. (0.00000) RY*( 1)Si 1 s(100.00%) 11. (0.00000) RY*( 2)Si 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 3)Si 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 4)Si 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 5)Si 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 6)Si 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 7)Si 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*( 8)Si 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 9)Si 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(10)Si 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(11)Si 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*(12)Si 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*(13)Si 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*(14)Si 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*(15)Si 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*(16)Si 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*(17)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(18)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(19)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(20)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*(21)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(22)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*(23)Si 1 s( 0.13%)p 0.00( 0.00%)d99.99( 99.87%) 33. (0.00000) RY*(24)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(25)Si 1 s( 0.04%)p 0.00( 0.00%)d99.99( 99.96%) 35. (0.00000) RY*(26)Si 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 ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 (Si) 1. CR ( 1)Si 1 1.00000 -66.13222 2. CR ( 2)Si 1 1.00000 -5.30537 3. CR ( 3)Si 1 1.00000 -3.66674 4. CR ( 4)Si 1 1.00000 -3.65327 5. CR ( 5)Si 1 1.00000 -3.65327 6. LP ( 1)Si 1 1.00000 -0.39251 7. LP*( 2)Si 1 0.00000 0.25456 8. LP*( 3)Si 1 0.00000 4.99201 9. LP*( 4)Si 1 0.00000 37.60050 10. RY*( 1)Si 1 0.00000 103.38873 11. RY*( 2)Si 1 0.00000 -0.11122 12. RY*( 3)Si 1 0.00000 3.98246 13. RY*( 4)Si 1 0.00000 5.07254 14. RY*( 5)Si 1 0.00000 0.11961 15. RY*( 6)Si 1 0.00000 3.61248 16. RY*( 7)Si 1 0.00000 -0.07802 17. RY*( 8)Si 1 0.00000 4.00360 18. RY*( 9)Si 1 0.00000 5.09604 19. RY*( 10)Si 1 0.00000 0.12158 20. RY*( 11)Si 1 0.00000 3.62818 21. RY*( 12)Si 1 0.00000 -0.07802 22. RY*( 13)Si 1 0.00000 4.00360 23. RY*( 14)Si 1 0.00000 5.09604 24. RY*( 15)Si 1 0.00000 0.12158 25. RY*( 16)Si 1 0.00000 3.62818 26. RY*( 17)Si 1 0.00000 0.31694 27. RY*( 18)Si 1 0.00000 1.59774 28. RY*( 19)Si 1 0.00000 0.31694 29. RY*( 20)Si 1 0.00000 1.59774 30. RY*( 21)Si 1 0.00000 0.34240 31. RY*( 22)Si 1 0.00000 1.61938 32. RY*( 23)Si 1 0.00000 0.31768 33. RY*( 24)Si 1 0.00000 1.59769 34. RY*( 25)Si 1 0.00000 0.33415 35. RY*( 26)Si 1 0.00000 1.61215 ------------------------------- Total Lewis 6.00000 ( 99.9999%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0001%) ------------------------------- Total unit 1 6.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\UB3LYP\6-311+G(2d,p)\Si1(3)\BESSELMAN\18-Mar-2 023\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\Si (triplet)\\0,3\Si\\Version=ES64L-G16RevC.01\HF=-289.394467 8\S2=2.003744\S2-1=0.\S2A=2.\RMSD=1.448e-09\Dipole=0.,0.,0.\Quadrupole =-1.1532184,-1.1532184,2.3064368,0.,0.,0.\PG=OH [O(Si1)]\\@ The archive entry for this job was punched. ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 0 minutes 1.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 18 15:56:39 2023.