Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33242/Gau-1481012.inp" -scrdir="/scratch/webmo-1704971/33242/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1481013. 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; -- Al -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Al Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Al(2) Framework group OH[O(Al)] 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 13 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 0.5486648900D+05 0.8389998342D-03 0.8211766500D+04 0.6526998710D-02 0.1866176100D+04 0.3366599335D-01 0.5311293400D+03 0.1329019737D+00 0.1751179700D+03 0.4012659207D+00 0.6400550000D+02 0.5313378950D+00 S 3 1.00 0.000000000000 0.6400550000D+02 0.2023051384D+00 0.2529250700D+02 0.6247904273D+00 0.1053491000D+02 0.2274391555D+00 S 1 1.00 0.000000000000 0.3206711000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1152555000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1766780000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.6523700000D-01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3180000000D-01 0.1000000000D+01 0.1000000000D+01 P 4 1.00 0.000000000000 0.2592836200D+03 0.9447999933D-02 0.6107687000D+02 0.7097399950D-01 0.1930323700D+02 0.2956359979D+00 0.7010882000D+01 0.7282189948D+00 P 2 1.00 0.000000000000 0.2673865000D+01 0.6444668403D+00 0.1036596000D+01 0.4174128966D+00 P 1 1.00 0.000000000000 0.3168190000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1142570000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.4139700000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6500000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1625000000D+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 7 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= 6.42D-03 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= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+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) Virtual (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (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) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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) = -242.386688028 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0019 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 SCF density gives NOpUse= 8 NOpAll= 48. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (?B) Virtual (?B) (?B) (A1G) (?B) (?B) (?B) (?B) (?B) (?B) (T2G) (T2G) (?A) (T2G) (?A) (?A) (T1U) (T1U) (T1U) (T2G) (EG) (T2G) (T2G) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (?A) Virtual (?B) (?B) (?B) (?A) (?B) (?B) (?B) (?B) (?B) (T2G) (?A) (?B) (T2G) (T2G) (?A) (?A) (?B) (?B) (?B) (T2G) (?A) (T2G) (T2G) (?A) (A1G) (T1U) (T1U) (T1U) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -56.04096 -4.14463 -2.69828 -2.69828 -2.69569 Alpha occ. eigenvalues -- -0.32082 -0.13310 Alpha virt. eigenvalues -- -0.07730 -0.07730 0.01746 0.03925 0.04534 Alpha virt. eigenvalues -- 0.04534 0.20662 0.21321 0.21321 0.21325 Alpha virt. eigenvalues -- 0.21325 0.21583 0.22524 0.22524 0.30001 Alpha virt. eigenvalues -- 0.76171 0.76478 0.76478 1.24553 1.24553 Alpha virt. eigenvalues -- 1.24796 1.24796 1.25046 4.08389 7.94488 Alpha virt. eigenvalues -- 7.94488 7.94609 120.00511 Beta occ. eigenvalues -- -56.03876 -4.14239 -2.69719 -2.69719 -2.68764 Beta occ. eigenvalues -- -0.29624 Beta virt. eigenvalues -- -0.07215 -0.07215 -0.04971 0.02067 0.04560 Beta virt. eigenvalues -- 0.04560 0.05020 0.21448 0.21448 0.22569 Beta virt. eigenvalues -- 0.22569 0.22619 0.24569 0.24569 0.25327 Beta virt. eigenvalues -- 0.30852 0.76656 0.76656 0.78718 1.24281 Beta virt. eigenvalues -- 1.24281 1.26009 1.26009 1.26608 4.08909 Beta virt. eigenvalues -- 7.94642 7.94642 7.95736 120.00721 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -56.04096 -4.14463 -2.69828 -2.69828 -2.69569 1 1 Al 1S 0.41903 -0.11481 0.00000 0.00000 0.00000 2 2S 0.64485 -0.29447 0.00000 0.00000 0.00000 3 3S 0.01306 0.55148 0.00000 0.00000 0.00000 4 4S -0.00454 0.55934 0.00000 0.00000 0.00000 5 5S 0.00191 0.05481 0.00000 0.00000 0.00000 6 6S -0.00175 -0.03800 0.00000 0.00000 0.00000 7 7S 0.00077 0.01586 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 -0.01657 0.00000 0.00000 9 7PY 0.00000 0.00000 0.00000 -0.01657 0.00000 10 7PZ 0.00000 0.00000 0.00000 0.00000 -0.01521 11 8PX 0.00000 0.00000 0.43355 0.00000 0.00000 12 8PY 0.00000 0.00000 0.00000 0.43355 0.00000 13 8PZ 0.00000 0.00000 0.00000 0.00000 0.43462 14 9PX 0.00000 0.00000 0.67332 0.00000 0.00000 15 9PY 0.00000 0.00000 0.00000 0.67332 0.00000 16 9PZ 0.00000 0.00000 0.00000 0.00000 0.67283 17 10PX 0.00000 0.00000 0.05279 0.00000 0.00000 18 10PY 0.00000 0.00000 0.00000 0.05279 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.00000 0.05135 20 11PX 0.00000 0.00000 -0.01809 0.00000 0.00000 21 11PY 0.00000 0.00000 0.00000 -0.01809 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.00000 -0.01677 23 12PX 0.00000 0.00000 0.02373 0.00000 0.00000 24 12PY 0.00000 0.00000 0.00000 0.02373 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.00000 0.02182 26 13D 0 -0.00000 -0.00069 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 0.00032 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 6 7 8 9 10 O O V V (A1G)--V Eigenvalues -- -0.32082 -0.13310 -0.07730 -0.07730 0.01746 1 1 Al 1S 0.02938 0.00000 0.00000 0.00000 -0.01157 2 2S 0.07932 0.00000 0.00000 0.00000 -0.03182 3 3S -0.18930 0.00000 0.00000 0.00000 0.08168 4 4S -0.30688 0.00000 0.00000 0.00000 0.11219 5 5S 0.66278 0.00000 0.00000 0.00000 -0.14695 6 6S 0.47425 0.00000 0.00000 0.00000 -1.77747 7 7S 0.00772 0.00000 0.00000 0.00000 2.27533 8 7PX 0.00000 0.00000 0.18637 0.00000 0.00000 9 7PY 0.00000 0.00000 0.00000 0.18637 0.00000 10 7PZ 0.00000 0.06001 0.00000 0.00000 0.00000 11 8PX 0.00000 0.00000 -0.08493 0.00000 0.00000 12 8PY 0.00000 0.00000 0.00000 -0.08493 0.00000 13 8PZ 0.00000 -0.09003 0.00000 0.00000 0.00000 14 9PX 0.00000 0.00000 -0.13086 0.00000 0.00000 15 9PY 0.00000 0.00000 0.00000 -0.13086 0.00000 16 9PZ 0.00000 -0.13926 0.00000 0.00000 0.00000 17 10PX 0.00000 0.00000 0.22640 0.00000 0.00000 18 10PY 0.00000 0.00000 0.00000 0.22640 0.00000 19 10PZ 0.00000 0.24807 0.00000 0.00000 0.00000 20 11PX 0.00000 0.00000 0.50840 0.00000 0.00000 21 11PY 0.00000 0.00000 0.00000 0.50840 0.00000 22 11PZ 0.00000 0.54533 0.00000 0.00000 0.00000 23 12PX 0.00000 0.00000 0.24881 0.00000 0.00000 24 12PY 0.00000 0.00000 0.00000 0.24881 0.00000 25 12PZ 0.00000 0.30469 0.00000 0.00000 0.00000 26 13D 0 0.00202 0.00000 0.00000 0.00000 -0.00028 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 0.02358 0.00000 0.00000 0.00000 0.00364 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 11 12 13 14 15 V V V V V Eigenvalues -- 0.03925 0.04534 0.04534 0.20662 0.21321 1 1 Al 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 4.17834 0.00000 -5.55486 9 7PY 0.00000 4.17834 0.00000 0.00000 0.00000 10 7PZ 4.07506 0.00000 0.00000 -5.62574 0.00000 11 8PX 0.00000 0.00000 0.04694 0.00000 0.07820 12 8PY 0.00000 0.04694 0.00000 0.00000 0.00000 13 8PZ 0.04295 0.00000 0.00000 0.07524 0.00000 14 9PX 0.00000 0.00000 0.07732 0.00000 0.10863 15 9PY 0.00000 0.07732 0.00000 0.00000 0.00000 16 9PZ 0.07111 0.00000 0.00000 0.10437 0.00000 17 10PX 0.00000 0.00000 -0.20353 0.00000 -0.10454 18 10PY 0.00000 -0.20353 0.00000 0.00000 0.00000 19 10PZ -0.19277 0.00000 0.00000 -0.10067 0.00000 20 11PX 0.00000 0.00000 0.01039 0.00000 -1.77723 21 11PY 0.00000 0.01039 0.00000 0.00000 0.00000 22 11PZ 0.01128 0.00000 0.00000 -1.75383 0.00000 23 12PX 0.00000 0.00000 -3.67399 0.00000 7.09567 24 12PY 0.00000 -3.67399 0.00000 0.00000 0.00000 25 12PZ -3.51508 0.00000 0.00000 7.16159 0.00000 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 16 17 18 19 20 V (T2G)--V (T2G)--V V (T2G)--V Eigenvalues -- 0.21321 0.21325 0.21325 0.21583 0.22524 1 1 Al 1S 0.00000 0.00000 0.00000 -0.00152 0.00000 2 2S 0.00000 0.00000 0.00000 -0.00415 0.00000 3 3S 0.00000 0.00000 0.00000 0.01045 0.00000 4 4S 0.00000 0.00000 0.00000 0.01703 0.00000 5 5S 0.00000 0.00000 0.00000 -0.09001 0.00000 6 6S 0.00000 0.00000 0.00000 0.11634 0.00000 7 7S 0.00000 0.00000 0.00000 -0.07189 0.00000 8 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PY -5.55486 0.00000 0.00000 0.00000 0.00000 10 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PY 0.07820 0.00000 0.00000 0.00000 0.00000 13 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PY 0.10863 0.00000 0.00000 0.00000 0.00000 16 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PY -0.10454 0.00000 0.00000 0.00000 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PY -1.77723 0.00000 0.00000 0.00000 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 12PY 7.09567 0.00000 0.00000 0.00000 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 13D 0 0.00000 0.00000 0.00000 0.09167 0.00000 27 13D+1 0.00000 0.00000 0.09045 0.00000 0.00000 28 13D-1 0.00000 0.09045 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 0.09203 31 14D 0 0.00000 0.00000 0.00000 0.95402 0.00000 32 14D+1 0.00000 0.00000 0.95534 0.00000 0.00000 33 14D-1 0.00000 0.95534 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 0.95450 21 22 23 24 25 V V (T1U)--V (T1U)--V (T1U)--V Eigenvalues -- 0.22524 0.30001 0.76171 0.76478 0.76478 1 1 Al 1S -0.00000 -0.02771 0.00000 0.00000 0.00000 2 2S -0.00000 -0.07264 0.00000 0.00000 0.00000 3 3S 0.00000 0.15324 0.00000 0.00000 0.00000 4 4S 0.00000 0.44905 0.00000 0.00000 0.00000 5 5S -0.00000 -2.82327 0.00000 0.00000 0.00000 6 6S 0.00000 4.59622 0.00000 0.00000 0.00000 7 7S -0.00000 -2.40237 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 0.00000 0.00000 -3.29035 9 7PY 0.00000 0.00000 0.00000 -3.29035 0.00000 10 7PZ 0.00000 0.00000 -3.30419 0.00000 0.00000 11 8PX 0.00000 0.00000 0.00000 0.00000 -0.16787 12 8PY 0.00000 0.00000 0.00000 -0.16787 0.00000 13 8PZ 0.00000 0.00000 -0.16675 0.00000 0.00000 14 9PX 0.00000 0.00000 0.00000 0.00000 -0.31718 15 9PY 0.00000 0.00000 0.00000 -0.31718 0.00000 16 9PZ 0.00000 0.00000 -0.31584 0.00000 0.00000 17 10PX 0.00000 0.00000 0.00000 0.00000 1.97834 18 10PY 0.00000 0.00000 0.00000 1.97834 0.00000 19 10PZ 0.00000 0.00000 1.97720 0.00000 0.00000 20 11PX 0.00000 0.00000 0.00000 0.00000 -2.95045 21 11PY 0.00000 0.00000 0.00000 -2.95045 0.00000 22 11PZ 0.00000 0.00000 -2.95790 0.00000 0.00000 23 12PX 0.00000 0.00000 0.00000 0.00000 4.71162 24 12PY 0.00000 0.00000 0.00000 4.71162 0.00000 25 12PZ 0.00000 0.00000 4.72987 0.00000 0.00000 26 13D 0 -0.00000 -0.00235 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 0.09203 -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 -0.02560 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 0.95450 -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 (T2G)--V (EG)--V (T2G)--V (T2G)--V (EG)--V 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0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 11PY 0.00067 22 11PZ -0.00000 0.29797 23 12PX 0.00000 0.00000 0.00115 24 12PY -0.00064 -0.00000 0.00000 0.00115 25 12PZ -0.00000 0.12140 -0.00000 -0.00000 0.09384 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 0.00009 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 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 31 14D 0 0.00017 -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 31 32 33 34 35 31 14D 0 0.00191 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 -0.00000 35 14D-2 -0.00000 0.00000 0.00000 0.00000 -0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Al 1S 0.79046 0.39522 0.39524 -0.00002 2 2S 1.18098 0.59050 0.59048 0.00002 3 3S 0.98763 0.49383 0.49379 0.00004 4 4S 1.00165 0.50046 0.50119 -0.00072 5 5S 1.17644 0.58543 0.59100 -0.00557 6 6S 0.82836 0.42545 0.40290 0.02255 7 7S 0.03213 0.00849 0.02365 -0.01516 8 7PX -0.00132 -0.00065 -0.00067 0.00001 9 7PY -0.00132 -0.00065 -0.00067 0.00001 10 7PZ 0.04389 0.04451 -0.00063 0.04514 11 8PX 0.70279 0.35148 0.35131 0.00017 12 8PY 0.70279 0.35148 0.35131 0.00017 13 8PZ 0.71614 0.36426 0.35188 0.01238 14 9PX 1.25995 0.62992 0.63002 -0.00010 15 9PY 1.25995 0.62992 0.63002 -0.00010 16 9PZ 1.25317 0.62301 0.63017 -0.00716 17 10PX 0.04185 0.02087 0.02099 -0.00012 18 10PY 0.04185 0.02087 0.02099 -0.00012 19 10PZ 0.21136 0.19121 0.02015 0.17105 20 11PX -0.00584 -0.00289 -0.00295 0.00006 21 11PY -0.00584 -0.00289 -0.00295 0.00006 22 11PZ 0.51830 0.52109 -0.00279 0.52387 23 12PX 0.00256 0.00127 0.00129 -0.00003 24 12PY 0.00256 0.00127 0.00129 -0.00003 25 12PZ 0.25714 0.25593 0.00122 0.25471 26 13D 0 0.00026 0.00003 0.00023 -0.00021 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 -0.00000 0.00000 -0.00000 0.00000 30 13D-2 -0.00000 0.00000 -0.00000 0.00000 31 14D 0 0.00209 0.00058 0.00151 -0.00093 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 -0.00000 0.00000 -0.00000 0.00000 35 14D-2 -0.00000 -0.00000 -0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Al 13.000000 Atomic-Atomic Spin Densities. 1 1 Al 1.000000 Mulliken charges and spin densities: 1 2 1 Al -0.000000 1.000000 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Al -0.000000 1.000000 Electronic spatial extent (au): = 32.6305 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= -12.2176 YY= -12.2176 ZZ= -19.4540 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4121 YY= 2.4121 ZZ= -4.8243 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= -26.9745 YYYY= -26.9745 ZZZZ= -72.2001 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -8.9915 XXZZ= -16.5238 YYZZ= -16.5238 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-5.787101148876D+02 KE= 2.419161188214D+02 Symmetry AG KE= 1.819097773858D+02 Symmetry B1G KE=-4.181758971659D-53 Symmetry B2G KE= 8.992130023493D-36 Symmetry B3G KE= 8.992130023493D-36 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.045521346427D+01 Symmetry B2U KE= 1.977556398567D+01 Symmetry B3U KE= 1.977556398567D+01 Symmetry AG SP= 7.559338373398D-15 Symmetry B1G SP= 3.962512075628D-53 Symmetry B2G SP=-6.399877122696D-36 Symmetry B3G SP=-6.399877122695D-36 Symmetry AU SP= 0.000000000000D+00 Symmetry B1U SP= 1.000000000000D+00 Symmetry B2U SP=-4.731622652161D-17 Symmetry B3U SP=-1.732878119095D-15 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -56.040962 79.161140 2 (A1G)--O -4.144625 10.708229 3 (T1U)--O -2.698283 9.889608 4 (T1U)--O -2.698283 9.889608 5 (T1U)--O -2.695686 9.914106 6 O -0.320820 1.081483 7 O -0.133101 0.640634 8 V -0.077303 0.574683 9 V -0.077303 0.574683 10 (A1G)--V 0.017460 0.250857 11 V 0.039247 0.208887 12 V 0.045341 0.237228 13 V 0.045341 0.237228 14 V 0.206624 0.632512 15 V 0.213211 0.663467 16 V 0.213211 0.663467 17 (T2G)--V 0.213250 0.609715 18 (T2G)--V 0.213250 0.609715 19 V 0.215825 0.612679 20 (T2G)--V 0.225238 0.610658 21 V 0.225238 0.610658 22 V 0.300009 1.322672 23 (T1U)--V 0.761709 2.489941 24 (T1U)--V 0.764780 2.508208 25 (T1U)--V 0.764780 2.508208 26 (T2G)--V 1.245528 2.504761 27 (EG)--V 1.245528 2.504761 28 (T2G)--V 1.247960 2.505705 29 (T2G)--V 1.247960 2.505705 30 (EG)--V 1.250455 2.505018 31 (A1G)--V 4.083894 16.704490 32 (T1U)--V 7.944882 27.280224 33 (T1U)--V 7.944882 27.280224 34 (T1U)--V 7.946087 27.267337 35 (A1G)--V 120.005105 313.068515 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -56.038759 79.164894 2 (A1G)--O -4.142386 10.702640 3 (T1U)--O -2.697186 9.885956 4 (T1U)--O -2.697186 9.885956 5 (T1U)--O -2.687638 9.900473 6 O -0.296236 1.091391 7 V -0.072152 0.562763 8 V -0.072152 0.562763 9 V -0.049706 0.486087 10 V 0.020666 0.245474 11 V 0.045599 0.247070 12 V 0.045599 0.247070 13 V 0.050198 0.279222 14 V 0.214484 0.669350 15 V 0.214484 0.669350 16 (T2G)--V 0.225691 0.611553 17 V 0.225691 0.611553 18 V 0.226193 0.694981 19 (T2G)--V 0.245685 0.610543 20 (T2G)--V 0.245685 0.610543 21 V 0.253272 0.618165 22 V 0.308515 1.324365 23 V 0.766564 2.506924 24 V 0.766564 2.506924 25 V 0.787184 2.521011 26 (T2G)--V 1.242807 2.503866 27 V 1.242807 2.503866 28 (T2G)--V 1.260086 2.504876 29 (T2G)--V 1.260086 2.504876 30 V 1.266084 2.504770 31 (A1G)--V 4.089088 16.696603 32 (T1U)--V 7.946422 27.281356 33 (T1U)--V 7.946422 27.281356 34 (T1U)--V 7.957356 27.271643 35 (A1G)--V 120.007206 313.066781 Total kinetic energy from orbitals= 2.419161188214D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Al(27) -0.04413 -51.44244 -18.35594 -17.15935 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.558883 -0.558883 1.117766 -------------------------------------------------------- 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 -0.5589 -77.761 -27.747 -25.938 1.0000 0.0000 0.0000 1 Al(27) Bbb -0.5589 -77.761 -27.747 -25.938 -0.0000 1.0000 0.0000 Bcc 1.1178 155.522 55.494 51.877 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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: Al 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 Al 1 S Cor( 1S) 2.00000 2 Al 1 S Cor( 2S) 2.00000 3 Al 1 S Val( 3S) 1.99763 4 Al 1 S Ryd( 4S) 0.00002 5 Al 1 S Ryd( 6S) 0.00000 6 Al 1 S Ryd( 5S) 0.00000 7 Al 1 S Ryd( 7S) 0.00000 8 Al 1 px Cor( 2p) 2.00000 9 Al 1 px Ryd( 4p) 0.00000 10 Al 1 px Val( 3p) 0.00000 11 Al 1 px Ryd( 5p) 0.00000 12 Al 1 px Ryd( 7p) 0.00000 13 Al 1 px Ryd( 6p) 0.00000 14 Al 1 py Cor( 2p) 2.00000 15 Al 1 py Ryd( 4p) 0.00000 16 Al 1 py Val( 3p) 0.00000 17 Al 1 py Ryd( 5p) 0.00000 18 Al 1 py Ryd( 7p) 0.00000 19 Al 1 py Ryd( 6p) 0.00000 20 Al 1 pz Cor( 2p) 2.00000 21 Al 1 pz Val( 3p) 1.00000 22 Al 1 pz Ryd( 4p) 0.00000 23 Al 1 pz Ryd( 5p) 0.00000 24 Al 1 pz Ryd( 7p) 0.00000 25 Al 1 pz Ryd( 6p) 0.00000 26 Al 1 dxy Ryd( 4d) 0.00000 27 Al 1 dxy Ryd( 3d) 0.00000 28 Al 1 dxz Ryd( 3d) 0.00000 29 Al 1 dxz Ryd( 4d) 0.00000 30 Al 1 dyz Ryd( 3d) 0.00000 31 Al 1 dyz Ryd( 4d) 0.00000 32 Al 1 dx2y2 Ryd( 4d) 0.00000 33 Al 1 dx2y2 Ryd( 3d) 0.00000 34 Al 1 dz2 Ryd( 3d) 0.00234 35 Al 1 dz2 Ryd( 4d) 0.00001 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 -0.00000 10.00000 2.99764 0.00237 13.00000 ======================================================================= * Total * -0.00000 10.00000 2.99764 0.00237 13.00000 Natural Population -------------------------------------------------------- Core 10.00000 (100.0000% of 10) Valence 2.99764 ( 99.9212% of 3) Natural Minimal Basis 12.99763 ( 99.9818% of 13) Natural Rydberg Basis 0.00237 ( 0.0182% of 13) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 2.00)3p( 1.00) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 1.00000 -56.04044 2 Al 1 S Cor( 2S) 1.00000 -4.14480 3 Al 1 S Val( 3S) 0.99939 -0.32083 4 Al 1 S Ryd( 4S) 0.00001 0.32207 5 Al 1 S Ryd( 7S) 0.00000 110.02247 6 Al 1 S Ryd( 5S) 0.00000 3.80434 7 Al 1 S Ryd( 6S) 0.00000 10.25752 8 Al 1 px Cor( 2p) 1.00000 -2.69828 9 Al 1 px Ryd( 3p) 0.00000 -0.07658 10 Al 1 px Val( 5p) 0.00000 1.95673 11 Al 1 px Ryd( 7p) 0.00000 4.93992 12 Al 1 px Ryd( 4p) 0.00000 0.10587 13 Al 1 px Ryd( 6p) 0.00000 1.96496 14 Al 1 py Cor( 2p) 1.00000 -2.69828 15 Al 1 py Ryd( 3p) 0.00000 -0.07658 16 Al 1 py Val( 5p) 0.00000 1.95673 17 Al 1 py Ryd( 7p) 0.00000 4.93992 18 Al 1 py Ryd( 4p) 0.00000 0.10587 19 Al 1 py Ryd( 6p) 0.00000 1.96496 20 Al 1 pz Val( 2p) 1.00000 -2.69568 21 Al 1 pz Cor( 3p) 1.00000 -0.13310 22 Al 1 pz Ryd( 5p) 0.00000 1.95274 23 Al 1 pz Ryd( 7p) 0.00000 4.93634 24 Al 1 pz Ryd( 4p) 0.00000 0.10299 25 Al 1 pz Ryd( 6p) 0.00000 1.96159 26 Al 1 dxy Ryd( 3d) 0.00000 0.23173 27 Al 1 dxy Ryd( 4d) 0.00000 1.23904 28 Al 1 dxz Ryd( 3d) 0.00000 0.22007 29 Al 1 dxz Ryd( 4d) 0.00000 1.24114 30 Al 1 dyz Ryd( 3d) 0.00000 0.22007 31 Al 1 dyz Ryd( 4d) 0.00000 1.24114 32 Al 1 dx2y2 Ryd( 3d) 0.00000 0.23173 33 Al 1 dx2y2 Ryd( 4d) 0.00000 1.23904 34 Al 1 dz2 Ryd( 3d) 0.00060 0.22219 35 Al 1 dz2 Ryd( 4d) 0.00001 1.24383 WARNING: Population inversion found on atom Al 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 -0.50000 5.00000 1.99939 0.00062 7.00000 ======================================================================= * Total * -0.50000 5.00000 1.99939 0.00062 7.00000 Natural Population -------------------------------------------------------- Core 5.00000 (100.0000% of 5) Valence 1.99939 ( 99.9693% of 2) Natural Minimal Basis 6.99938 ( 99.9912% of 7) Natural Rydberg Basis 0.00062 ( 0.0088% of 7) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 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 7.00000 0.00000 5 0 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.00000 (100.000% of 5) Valence Lewis 2.00000 (100.000% of 2) ================== ============================ Total Lewis 7.00000 (100.000% of 7) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 7) Rydberg non-Lewis 0.00000 ( 0.000% of 7) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 7) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Al 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)Al 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)Al 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)Al 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)Al 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)Al 1 s( 99.94%)p 0.00( 0.00%)d 0.00( 0.06%) -0.0000 0.0000 0.9997 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0245 -0.0022 7. (1.00000) LP ( 2)Al 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 -0.0010 -0.0003 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. (0.00000) LP*( 3)Al 1 s(100.00%) 9. (0.00000) LP*( 4)Al 1 s(100.00%) 10. (0.00000) RY*( 1)Al 1 s(100.00%) 11. (0.00000) RY*( 2)Al 1 s(100.00%) 12. (0.00000) RY*( 3)Al 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 4)Al 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 5)Al 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 6)Al 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 7)Al 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*( 8)Al 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 9)Al 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(10)Al 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(11)Al 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*(12)Al 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*(13)Al 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*(14)Al 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*(15)Al 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*(16)Al 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*(17)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(18)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(19)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(20)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*(21)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(22)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*(23)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(24)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(25)Al 1 s( 0.06%)p 0.00( 0.00%)d99.99( 99.94%) 35. (0.00000) RY*(26)Al 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)Al 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 (Al) 1. CR ( 1)Al 1 1.00000 -56.04044 2. CR ( 2)Al 1 1.00000 -4.14480 3. CR ( 3)Al 1 1.00000 -2.69828 4. CR ( 4)Al 1 1.00000 -2.69828 5. CR ( 5)Al 1 1.00000 -0.13310 6. LP ( 1)Al 1 1.00000 -0.32116 7. LP ( 2)Al 1 1.00000 -2.69569 8. LP*( 3)Al 1 0.00000 0.32207 9. LP*( 4)Al 1 0.00000 110.02247 10. RY*( 1)Al 1 0.00000 3.80434 11. RY*( 2)Al 1 0.00000 10.25752 12. RY*( 3)Al 1 0.00000 -0.07658 13. RY*( 4)Al 1 0.00000 1.95673 14. RY*( 5)Al 1 0.00000 4.93992 15. RY*( 6)Al 1 0.00000 0.10587 16. RY*( 7)Al 1 0.00000 1.96496 17. RY*( 8)Al 1 0.00000 -0.07658 18. RY*( 9)Al 1 0.00000 1.95673 19. RY*( 10)Al 1 0.00000 4.93992 20. RY*( 11)Al 1 0.00000 0.10587 21. RY*( 12)Al 1 0.00000 1.96496 22. RY*( 13)Al 1 0.00000 1.95275 23. RY*( 14)Al 1 0.00000 4.93634 24. RY*( 15)Al 1 0.00000 0.10299 25. RY*( 16)Al 1 0.00000 1.96159 26. RY*( 17)Al 1 0.00000 0.23173 27. RY*( 18)Al 1 0.00000 1.23904 28. RY*( 19)Al 1 0.00000 0.22007 29. RY*( 20)Al 1 0.00000 1.24114 30. RY*( 21)Al 1 0.00000 0.22007 31. RY*( 22)Al 1 0.00000 1.24114 32. RY*( 23)Al 1 0.00000 0.23173 33. RY*( 24)Al 1 0.00000 1.23904 34. RY*( 25)Al 1 0.00000 0.22252 35. RY*( 26)Al 1 0.00000 1.24383 ------------------------------- Total Lewis 7.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 7.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 1.00000 -56.03825 2 Al 1 S Cor( 2S) 1.00000 -4.14257 3 Al 1 S Val( 3S) 0.99825 -0.29558 4 Al 1 S Ryd( 4S) 0.00001 0.32409 5 Al 1 S Ryd( 7S) 0.00000 110.02564 6 Al 1 S Ryd( 5S) 0.00000 3.80840 7 Al 1 S Ryd( 6S) 0.00000 10.26739 8 Al 1 px Cor( 2p) 1.00000 -2.69718 9 Al 1 px Ryd( 3p) 0.00000 -0.07106 10 Al 1 px Val( 5p) 0.00000 1.95816 11 Al 1 px Ryd( 7p) 0.00000 4.94202 12 Al 1 px Ryd( 4p) 0.00000 0.10604 13 Al 1 px Ryd( 6p) 0.00000 1.96575 14 Al 1 py Cor( 2p) 1.00000 -2.69718 15 Al 1 py Ryd( 3p) 0.00000 -0.07106 16 Al 1 py Val( 5p) 0.00000 1.95816 17 Al 1 py Ryd( 7p) 0.00000 4.94202 18 Al 1 py Ryd( 4p) 0.00000 0.10604 19 Al 1 py Ryd( 6p) 0.00000 1.96575 20 Al 1 pz Cor( 2p) 1.00000 -2.68764 21 Al 1 pz Val( 3p) 0.00000 -0.04582 22 Al 1 pz Ryd( 6p) 0.00000 1.97650 23 Al 1 pz Ryd( 7p) 0.00000 4.95821 24 Al 1 pz Ryd( 4p) 0.00000 0.10653 25 Al 1 pz Ryd( 5p) 0.00000 1.97580 26 Al 1 dxy Ryd( 3d) 0.00000 0.23195 27 Al 1 dxy Ryd( 4d) 0.00000 1.23655 28 Al 1 dxz Ryd( 3d) 0.00000 0.25217 29 Al 1 dxz Ryd( 4d) 0.00000 1.25361 30 Al 1 dyz Ryd( 3d) 0.00000 0.25217 31 Al 1 dyz Ryd( 4d) 0.00000 1.25361 32 Al 1 dx2y2 Ryd( 3d) 0.00000 0.23195 33 Al 1 dx2y2 Ryd( 4d) 0.00000 1.23655 34 Al 1 dz2 Ryd( 3d) 0.00174 0.25897 35 Al 1 dz2 Ryd( 4d) 0.00000 1.25935 WARNING: Population inversion found on atom Al 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 0.50000 5.00000 0.99825 0.00175 6.00000 ======================================================================= * Total * 0.50000 5.00000 0.99825 0.00175 6.00000 Natural Population -------------------------------------------------------- Core 5.00000 (100.0000% of 5) Valence 0.99825 ( 99.8250% of 1) Natural Minimal Basis 5.99825 ( 99.9708% of 6) Natural Rydberg Basis 0.00175 ( 0.0292% of 6) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 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)Al 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)Al 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)Al 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)Al 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)Al 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)Al 1 s( 99.83%)p 0.00( 0.00%)d 0.00( 0.17%) -0.0000 0.0000 0.9991 0.0032 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0417 -0.0013 7. (0.00000) LP*( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 8. (0.00000) LP*( 3)Al 1 s(100.00%) 9. (0.00000) LP*( 4)Al 1 s(100.00%) 10. (0.00000) RY*( 1)Al 1 s(100.00%) 11. (0.00000) RY*( 2)Al 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 3)Al 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 4)Al 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 5)Al 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 6)Al 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 7)Al 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*( 8)Al 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 9)Al 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(10)Al 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(11)Al 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*(12)Al 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*(13)Al 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*(14)Al 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*(15)Al 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*(16)Al 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*(17)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(18)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(19)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(20)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*(21)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(22)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*(23)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(24)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(25)Al 1 s( 0.17%)p 0.00( 0.00%)d99.99( 99.83%) 35. (0.00000) RY*(26)Al 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 (Al) 1. CR ( 1)Al 1 1.00000 -56.03825 2. CR ( 2)Al 1 1.00000 -4.14257 3. CR ( 3)Al 1 1.00000 -2.69718 4. CR ( 4)Al 1 1.00000 -2.69718 5. CR ( 5)Al 1 1.00000 -2.68764 6. LP ( 1)Al 1 1.00000 -0.29656 7. LP*( 2)Al 1 0.00000 0.32410 8. LP*( 3)Al 1 0.00000 110.02564 9. LP*( 4)Al 1 0.00000 3.80840 10. RY*( 1)Al 1 0.00000 10.26739 11. RY*( 2)Al 1 0.00000 -0.07106 12. RY*( 3)Al 1 0.00000 1.95816 13. RY*( 4)Al 1 0.00000 4.94202 14. RY*( 5)Al 1 0.00000 0.10604 15. RY*( 6)Al 1 0.00000 1.96575 16. RY*( 7)Al 1 0.00000 -0.07106 17. RY*( 8)Al 1 0.00000 1.95816 18. RY*( 9)Al 1 0.00000 4.94202 19. RY*( 10)Al 1 0.00000 0.10604 20. RY*( 11)Al 1 0.00000 1.96575 21. RY*( 12)Al 1 0.00000 -0.04582 22. RY*( 13)Al 1 0.00000 1.97650 23. RY*( 14)Al 1 0.00000 4.95821 24. RY*( 15)Al 1 0.00000 0.10653 25. RY*( 16)Al 1 0.00000 1.97580 26. RY*( 17)Al 1 0.00000 0.23195 27. RY*( 18)Al 1 0.00000 1.23655 28. RY*( 19)Al 1 0.00000 0.25217 29. RY*( 20)Al 1 0.00000 1.25361 30. RY*( 21)Al 1 0.00000 0.25217 31. RY*( 22)Al 1 0.00000 1.25361 32. RY*( 23)Al 1 0.00000 0.23195 33. RY*( 24)Al 1 0.00000 1.23655 34. RY*( 25)Al 1 0.00000 0.25994 35. RY*( 26)Al 1 0.00000 1.25936 ------------------------------- Total Lewis 6.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 6.00000 (100.0000%) Charge unit 1 0.50000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\UB3LYP\6-311+G(2d,p)\Al1(2)\BESSELMAN\18-Mar-2 023\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\Al\\0,2\Al\\Version=ES64L-G16RevC.01\HF=-242.386688\S2=0.7544 18\S2-1=0.\S2A=0.75\RMSD=4.521e-09\Dipole=0.,0.,0.\Quadrupole=-3.58673 83,1.7933692,1.7933692,0.,0.,0.\PG=OH [O(Al1)]\\@ The archive entry for this job was punched. Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman 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 14:14:33 2023.