Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/609282/Gau-13781.inp" -scrdir="/scratch/webmo-5066/609282/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13782. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 11-Mar-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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; ---------------- Aluminum hydride ---------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Al H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.5 B2 1.5 B3 1.5 B4 1.5 A1 109.47122 A2 109.47122 A3 109.47122 D1 -120. D2 120. 3 tetrahedral angles replaced. 3 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.500000 3 1 0 1.414214 0.000000 -0.500000 4 1 0 -0.707107 1.224745 -0.500000 5 1 0 -0.707107 -1.224745 -0.500000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 H 1.500000 0.000000 3 H 1.500000 2.449490 0.000000 4 H 1.500000 2.449490 2.449490 0.000000 5 H 1.500000 2.449490 2.449490 2.449490 0.000000 Stoichiometry AlH4(1-) Framework group TD[O(Al),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 1 0 0.866025 0.866025 0.866025 3 1 0 -0.866025 -0.866025 0.866025 4 1 0 0.866025 -0.866025 -0.866025 5 1 0 -0.866025 0.866025 -0.866025 --------------------------------------------------------------------- Rotational constants (GHZ): 83.5758507 83.5758507 83.5758507 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 9 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 6 symmetry adapted cartesian basis functions of B3 symmetry. There are 9 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. There are 6 symmetry adapted basis functions of B3 symmetry. 27 basis functions, 68 primitive gaussians, 27 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 19.6410241288 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 27 RedAO= T EigKep= 1.04D-02 NBF= 9 6 6 6 NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 6 6 6 ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=937511. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.829193122 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0020 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -55.73892 -3.84103 -2.39327 -2.39327 -2.39327 Alpha occ. eigenvalues -- -0.20649 -0.06587 -0.06587 -0.06587 Alpha virt. eigenvalues -- 0.24840 0.24840 0.24840 0.28861 0.43469 Alpha virt. eigenvalues -- 0.43469 0.43469 0.45325 0.71161 0.71161 Alpha virt. eigenvalues -- 0.81468 0.81468 0.81468 1.20923 1.40912 Alpha virt. eigenvalues -- 1.40912 1.40912 2.34579 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -55.73892 -3.84103 -2.39327 -2.39327 -2.39327 1 1 Al 1S 0.99681 -0.26143 0.00000 0.00000 0.00000 2 2S 0.01260 1.02278 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.99167 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99167 5 2PZ 0.00000 0.00000 0.00000 0.99167 0.00000 6 3S -0.02661 0.07802 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.03494 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.03494 9 3PZ 0.00000 0.00000 0.00000 0.03494 0.00000 10 4S 0.00264 -0.00887 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00700 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00700 13 4PZ 0.00000 0.00000 0.00000 -0.00700 0.00000 14 5XX 0.00922 -0.02002 0.00000 0.00000 0.00000 15 5YY 0.00922 -0.02002 0.00000 0.00000 0.00000 16 5ZZ 0.00922 -0.02002 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00277 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00277 19 5YZ 0.00000 0.00000 0.00277 0.00000 0.00000 20 2 H 1S -0.00020 0.00102 0.00129 0.00129 0.00129 21 2S 0.00092 -0.00390 -0.00352 -0.00352 -0.00352 22 3 H 1S -0.00020 0.00102 -0.00129 0.00129 -0.00129 23 2S 0.00092 -0.00390 0.00352 -0.00352 0.00352 24 4 H 1S -0.00020 0.00102 0.00129 -0.00129 -0.00129 25 2S 0.00092 -0.00390 -0.00352 0.00352 0.00352 26 5 H 1S -0.00020 0.00102 -0.00129 -0.00129 0.00129 27 2S 0.00092 -0.00390 0.00352 0.00352 -0.00352 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (T2)--V Eigenvalues -- -0.20649 -0.06587 -0.06587 -0.06587 0.24840 1 1 Al 1S 0.04906 0.00000 0.00000 0.00000 0.00000 2 2S -0.25159 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.15045 0.00220 4 2PY 0.00000 -0.15045 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.15045 0.00000 0.00000 6 3S 0.43762 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.29073 -0.00484 8 3PY 0.00000 0.29073 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.29073 0.00000 0.00000 10 4S 0.17794 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.14844 1.38859 12 4PY 0.00000 0.14844 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.14844 0.00000 0.00000 14 5XX -0.00705 0.00000 0.00000 0.00000 0.00000 15 5YY -0.00705 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.00705 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.07624 0.00000 0.00000 18 5XZ 0.00000 0.07624 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.07624 -0.07215 20 2 H 1S 0.14228 0.16967 0.16967 0.16967 -0.07035 21 2S 0.11128 0.20946 0.20946 0.20946 -0.50740 22 3 H 1S 0.14228 -0.16967 0.16967 -0.16967 0.07035 23 2S 0.11128 -0.20946 0.20946 -0.20946 0.50740 24 4 H 1S 0.14228 -0.16967 -0.16967 0.16967 -0.07035 25 2S 0.11128 -0.20946 -0.20946 0.20946 -0.50740 26 5 H 1S 0.14228 0.16967 -0.16967 -0.16967 0.07035 27 2S 0.11128 0.20946 -0.20946 -0.20946 0.50740 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.24840 0.24840 0.28861 0.43469 0.43469 1 1 Al 1S 0.00000 0.00000 -0.04118 0.00000 0.00000 2 2S 0.00000 0.00000 0.04301 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.29216 0.00000 4 2PY 0.00000 0.00220 0.00000 0.00000 0.00000 5 2PZ 0.00220 0.00000 0.00000 0.00000 -0.29216 6 3S 0.00000 0.00000 -1.36107 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.50022 0.00000 8 3PY 0.00000 -0.00484 0.00000 0.00000 0.00000 9 3PZ -0.00484 0.00000 0.00000 0.00000 1.50022 10 4S 0.00000 0.00000 2.53952 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.49295 0.00000 12 4PY 0.00000 1.38859 0.00000 0.00000 0.00000 13 4PZ 1.38859 0.00000 0.00000 0.00000 -0.49295 14 5XX 0.00000 0.00000 0.05441 0.00000 0.00000 15 5YY 0.00000 0.00000 0.05441 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.05441 0.00000 0.00000 17 5XY -0.07215 0.00000 0.00000 0.00000 -0.08112 18 5XZ 0.00000 -0.07215 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.08112 0.00000 20 2 H 1S -0.07035 -0.07035 -0.04202 0.00055 0.00055 21 2S -0.50740 -0.50740 -0.45756 -0.46423 -0.46423 22 3 H 1S -0.07035 0.07035 -0.04202 -0.00055 0.00055 23 2S -0.50740 0.50740 -0.45756 0.46423 -0.46423 24 4 H 1S 0.07035 0.07035 -0.04202 0.00055 -0.00055 25 2S 0.50740 0.50740 -0.45756 -0.46423 0.46423 26 5 H 1S 0.07035 -0.07035 -0.04202 -0.00055 -0.00055 27 2S 0.50740 -0.50740 -0.45756 0.46423 0.46423 16 17 18 19 20 (T2)--V (A1)--V (E)--V (E)--V (T2)--V Eigenvalues -- 0.43469 0.45325 0.71161 0.71161 0.81468 1 1 Al 1S 0.00000 0.05869 -0.00000 0.00000 0.00000 2 2S 0.00000 -0.14037 0.00000 -0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.29216 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01590 6 3S 0.00000 1.49546 -0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.50022 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.41031 10 4S 0.00000 1.35786 -0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.49295 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.73578 14 5XX 0.00000 0.03143 0.99311 -0.11719 0.00000 15 5YY 0.00000 0.03143 -0.59804 -0.80146 0.00000 16 5ZZ 0.00000 0.03143 -0.39507 0.91865 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 1.01392 18 5XZ -0.08112 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00055 -0.11213 -0.00000 0.00000 0.20793 21 2S -0.46423 -1.04066 0.00000 -0.00000 -0.91302 22 3 H 1S -0.00055 -0.11213 -0.00000 0.00000 0.20793 23 2S 0.46423 -1.04066 0.00000 -0.00000 -0.91302 24 4 H 1S -0.00055 -0.11213 -0.00000 0.00000 -0.20793 25 2S 0.46423 -1.04066 0.00000 -0.00000 0.91302 26 5 H 1S 0.00055 -0.11213 -0.00000 0.00000 -0.20793 27 2S -0.46423 -1.04066 0.00000 -0.00000 0.91302 21 22 23 24 25 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.81468 0.81468 1.20923 1.40912 1.40912 1 1 Al 1S 0.00000 0.00000 -0.02219 0.00000 0.00000 2 2S 0.00000 0.00000 0.19694 0.00000 0.00000 3 2PX -0.01590 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.01590 0.00000 0.00000 -0.12230 5 2PZ 0.00000 0.00000 0.00000 -0.12230 0.00000 6 3S 0.00000 0.00000 -0.22986 0.00000 0.00000 7 3PX 0.41031 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.41031 0.00000 0.00000 0.45938 9 3PZ 0.00000 0.00000 0.00000 0.45938 0.00000 10 4S 0.00000 0.00000 1.99150 0.00000 0.00000 11 4PX 0.73578 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.73578 0.00000 0.00000 -0.35325 13 4PZ 0.00000 0.00000 0.00000 -0.35325 0.00000 14 5XX 0.00000 0.00000 0.20191 0.00000 0.00000 15 5YY 0.00000 0.00000 0.20191 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.20191 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.71438 0.00000 18 5XZ 0.00000 1.01392 0.00000 0.00000 0.71438 19 5YZ 1.01392 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.20793 0.20793 0.69861 -0.70974 -0.70974 21 2S -0.91302 -0.91302 -1.28157 0.46621 0.46621 22 3 H 1S -0.20793 -0.20793 0.69861 -0.70974 0.70974 23 2S 0.91302 0.91302 -1.28157 0.46621 -0.46621 24 4 H 1S 0.20793 -0.20793 0.69861 0.70974 0.70974 25 2S -0.91302 0.91302 -1.28157 -0.46621 -0.46621 26 5 H 1S -0.20793 0.20793 0.69861 0.70974 -0.70974 27 2S 0.91302 -0.91302 -1.28157 -0.46621 0.46621 26 27 (T2)--V (A1)--V Eigenvalues -- 1.40912 2.34579 1 1 Al 1S 0.00000 0.14320 2 2S 0.00000 -0.55453 3 2PX -0.12230 0.00000 4 2PY 0.00000 0.00000 5 2PZ 0.00000 0.00000 6 3S 0.00000 7.87606 7 3PX 0.45938 0.00000 8 3PY 0.00000 0.00000 9 3PZ 0.00000 0.00000 10 4S 0.00000 -0.42470 11 4PX -0.35325 0.00000 12 4PY 0.00000 0.00000 13 4PZ 0.00000 0.00000 14 5XX 0.00000 -3.14648 15 5YY 0.00000 -3.14648 16 5ZZ 0.00000 -3.14648 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 19 5YZ 0.71438 0.00000 20 2 H 1S -0.70974 0.19646 21 2S 0.46621 -0.30599 22 3 H 1S 0.70974 0.19646 23 2S -0.46621 -0.30599 24 4 H 1S -0.70974 0.19646 25 2S 0.46621 -0.30599 26 5 H 1S 0.70974 0.19646 27 2S -0.46621 -0.30599 Density Matrix: 1 2 3 4 5 1 1 Al 1S 2.12878 2 2S -0.53435 2.21909 3 2PX 0.00000 0.00000 2.01208 4 2PY 0.00000 0.00000 0.00000 2.01208 5 2PZ 0.00000 0.00000 0.00000 -0.00000 2.01208 6 3S -0.05089 -0.06128 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.01818 -0.00000 -0.00000 8 3PY 0.00000 0.00000 -0.00000 -0.01818 0.00000 9 3PZ 0.00000 0.00000 -0.00000 0.00000 -0.01818 10 4S 0.02737 -0.10761 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.05855 -0.00000 -0.00000 12 4PY 0.00000 0.00000 -0.00000 -0.05855 0.00000 13 4PZ 0.00000 0.00000 -0.00000 0.00000 -0.05855 14 5XX 0.02816 -0.03718 -0.00000 -0.00000 -0.00000 15 5YY 0.02816 -0.03718 0.00000 0.00000 -0.00000 16 5ZZ 0.02816 -0.03718 0.00000 -0.00000 0.00000 17 5XY 0.00000 -0.00000 -0.00000 0.00000 -0.01744 18 5XZ 0.00000 -0.00000 -0.00000 -0.01744 0.00000 19 5YZ -0.00000 0.00000 -0.01744 -0.00000 -0.00000 20 2 H 1S 0.01304 -0.06951 -0.04849 -0.04849 -0.04849 21 2S 0.01479 -0.06396 -0.07000 -0.07000 -0.07000 22 3 H 1S 0.01304 -0.06951 0.04849 0.04849 -0.04849 23 2S 0.01479 -0.06396 0.07000 0.07000 -0.07000 24 4 H 1S 0.01304 -0.06951 -0.04849 0.04849 0.04849 25 2S 0.01479 -0.06396 -0.07000 0.07000 0.07000 26 5 H 1S 0.01304 -0.06951 0.04849 -0.04849 0.04849 27 2S 0.01479 -0.06396 0.07000 -0.07000 0.07000 6 7 8 9 10 6 3S 0.39661 7 3PX 0.00000 0.17149 8 3PY 0.00000 0.00000 0.17149 9 3PZ 0.00000 0.00000 -0.00000 0.17149 10 4S 0.15421 0.00000 0.00000 0.00000 0.06350 11 4PX 0.00000 0.08582 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.08582 -0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.00000 0.08582 0.00000 14 5XX -0.00978 0.00000 0.00000 0.00000 -0.00210 15 5YY -0.00978 -0.00000 -0.00000 0.00000 -0.00210 16 5ZZ -0.00978 -0.00000 0.00000 -0.00000 -0.00210 17 5XY -0.00000 0.00000 -0.00000 0.04453 -0.00000 18 5XZ -0.00000 0.00000 0.04453 -0.00000 -0.00000 19 5YZ 0.00000 0.04453 0.00000 0.00000 0.00000 20 2 H 1S 0.12469 0.09874 0.09874 0.09874 0.05061 21 2S 0.09674 0.12155 0.12155 0.12155 0.03968 22 3 H 1S 0.12469 -0.09874 -0.09874 0.09874 0.05061 23 2S 0.09674 -0.12155 -0.12155 0.12155 0.03968 24 4 H 1S 0.12469 0.09874 -0.09874 -0.09874 0.05061 25 2S 0.09674 0.12155 -0.12155 -0.12155 0.03968 26 5 H 1S 0.12469 -0.09874 0.09874 -0.09874 0.05061 27 2S 0.09674 -0.12155 0.12155 -0.12155 0.03968 11 12 13 14 15 11 4PX 0.04417 12 4PY 0.00000 0.04417 13 4PZ 0.00000 -0.00000 0.04417 14 5XX 0.00000 0.00000 0.00000 0.00107 15 5YY -0.00000 -0.00000 0.00000 0.00107 0.00107 16 5ZZ -0.00000 0.00000 -0.00000 0.00107 0.00107 17 5XY 0.00000 -0.00000 0.02260 0.00000 0.00000 18 5XZ 0.00000 0.02260 -0.00000 0.00000 0.00000 19 5YZ 0.02260 0.00000 0.00000 -0.00000 -0.00000 20 2 H 1S 0.05035 0.05035 0.05035 -0.00205 -0.00205 21 2S 0.06224 0.06224 0.06224 -0.00139 -0.00139 22 3 H 1S -0.05035 -0.05035 0.05035 -0.00205 -0.00205 23 2S -0.06224 -0.06224 0.06224 -0.00139 -0.00139 24 4 H 1S 0.05035 -0.05035 -0.05035 -0.00205 -0.00205 25 2S 0.06224 -0.06224 -0.06224 -0.00139 -0.00139 26 5 H 1S -0.05035 0.05035 -0.05035 -0.00205 -0.00205 27 2S -0.06224 0.06224 -0.06224 -0.00139 -0.00139 16 17 18 19 20 16 5ZZ 0.00107 17 5XY 0.00000 0.01164 18 5XZ 0.00000 -0.00000 0.01164 19 5YZ -0.00000 0.00000 0.00000 0.01164 20 2 H 1S -0.00205 0.02588 0.02588 0.02588 0.21322 21 2S -0.00139 0.03192 0.03192 0.03192 0.24486 22 3 H 1S -0.00205 0.02588 -0.02588 -0.02588 -0.01709 23 2S -0.00139 0.03192 -0.03192 -0.03192 -0.03941 24 4 H 1S -0.00205 -0.02588 -0.02588 0.02588 -0.01709 25 2S -0.00139 -0.03192 -0.03192 0.03192 -0.03941 26 5 H 1S -0.00205 -0.02588 0.02588 -0.02588 -0.01709 27 2S -0.00139 -0.03192 0.03192 -0.03192 -0.03941 21 22 23 24 25 21 2S 0.28812 22 3 H 1S -0.03941 0.21322 23 2S -0.06297 0.24486 0.28812 24 4 H 1S -0.03941 -0.01709 -0.03941 0.21322 25 2S -0.06297 -0.03941 -0.06297 0.24486 0.28812 26 5 H 1S -0.03941 -0.01709 -0.03941 -0.01709 -0.03941 27 2S -0.06297 -0.03941 -0.06297 -0.03941 -0.06297 26 27 26 5 H 1S 0.21322 27 2S 0.24486 0.28812 Full Mulliken population analysis: 1 2 3 4 5 1 1 Al 1S 2.12878 2 2S -0.13144 2.21909 3 2PX 0.00000 0.00000 2.01208 4 2PY 0.00000 0.00000 0.00000 2.01208 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.01208 6 3S -0.00026 -0.01608 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.00463 -0.00000 -0.00000 8 3PY 0.00000 0.00000 -0.00000 -0.00463 -0.00000 9 3PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00463 10 4S 0.00070 -0.02403 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00374 -0.00000 -0.00000 12 4PY 0.00000 0.00000 -0.00000 -0.00374 -0.00000 13 4PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00374 14 5XX 0.00005 -0.00513 0.00000 0.00000 0.00000 15 5YY 0.00005 -0.00513 0.00000 0.00000 0.00000 16 5ZZ 0.00005 -0.00513 0.00000 0.00000 0.00000 17 5XY 0.00000 -0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00001 -0.00146 -0.00090 -0.00090 -0.00090 21 2S 0.00023 -0.00894 -0.00291 -0.00291 -0.00291 22 3 H 1S 0.00001 -0.00146 -0.00090 -0.00090 -0.00090 23 2S 0.00023 -0.00894 -0.00291 -0.00291 -0.00291 24 4 H 1S 0.00001 -0.00146 -0.00090 -0.00090 -0.00090 25 2S 0.00023 -0.00894 -0.00291 -0.00291 -0.00291 26 5 H 1S 0.00001 -0.00146 -0.00090 -0.00090 -0.00090 27 2S 0.00023 -0.00894 -0.00291 -0.00291 -0.00291 6 7 8 9 10 6 3S 0.39661 7 3PX 0.00000 0.17149 8 3PY 0.00000 0.00000 0.17149 9 3PZ 0.00000 0.00000 0.00000 0.17149 10 4S 0.12918 0.00000 0.00000 0.00000 0.06350 11 4PX 0.00000 0.05665 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.05665 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.05665 0.00000 14 5XX -0.00717 0.00000 0.00000 0.00000 -0.00123 15 5YY -0.00717 0.00000 0.00000 0.00000 -0.00123 16 5ZZ -0.00717 0.00000 0.00000 0.00000 -0.00123 17 5XY -0.00000 0.00000 0.00000 0.00000 -0.00000 18 5XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 19 5YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 20 2 H 1S 0.03065 0.02311 0.02311 0.02311 0.01205 21 2S 0.05199 0.03965 0.03965 0.03965 0.02323 22 3 H 1S 0.03065 0.02311 0.02311 0.02311 0.01205 23 2S 0.05199 0.03965 0.03965 0.03965 0.02323 24 4 H 1S 0.03065 0.02311 0.02311 0.02311 0.01205 25 2S 0.05199 0.03965 0.03965 0.03965 0.02323 26 5 H 1S 0.03065 0.02311 0.02311 0.02311 0.01205 27 2S 0.05199 0.03965 0.03965 0.03965 0.02323 11 12 13 14 15 11 4PX 0.04417 12 4PY 0.00000 0.04417 13 4PZ 0.00000 0.00000 0.04417 14 5XX 0.00000 0.00000 0.00000 0.00107 15 5YY 0.00000 0.00000 0.00000 0.00036 0.00107 16 5ZZ 0.00000 0.00000 0.00000 0.00036 0.00036 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00857 0.00857 0.00857 -0.00038 -0.00038 21 2S 0.02092 0.02092 0.02092 -0.00053 -0.00053 22 3 H 1S 0.00857 0.00857 0.00857 -0.00038 -0.00038 23 2S 0.02092 0.02092 0.02092 -0.00053 -0.00053 24 4 H 1S 0.00857 0.00857 0.00857 -0.00038 -0.00038 25 2S 0.02092 0.02092 0.02092 -0.00053 -0.00053 26 5 H 1S 0.00857 0.00857 0.00857 -0.00038 -0.00038 27 2S 0.02092 0.02092 0.02092 -0.00053 -0.00053 16 17 18 19 20 16 5ZZ 0.00107 17 5XY 0.00000 0.01164 18 5XZ 0.00000 0.00000 0.01164 19 5YZ 0.00000 0.00000 0.00000 0.01164 20 2 H 1S -0.00038 0.00605 0.00605 0.00605 0.21322 21 2S -0.00053 0.00470 0.00470 0.00470 0.16119 22 3 H 1S -0.00038 0.00605 0.00605 0.00605 -0.00001 23 2S -0.00053 0.00470 0.00470 0.00470 -0.00157 24 4 H 1S -0.00038 0.00605 0.00605 0.00605 -0.00001 25 2S -0.00053 0.00470 0.00470 0.00470 -0.00157 26 5 H 1S -0.00038 0.00605 0.00605 0.00605 -0.00001 27 2S -0.00053 0.00470 0.00470 0.00470 -0.00157 21 22 23 24 25 21 2S 0.28812 22 3 H 1S -0.00157 0.21322 23 2S -0.01119 0.16119 0.28812 24 4 H 1S -0.00157 -0.00001 -0.00157 0.21322 25 2S -0.01119 -0.00157 -0.01119 0.16119 0.28812 26 5 H 1S -0.00157 -0.00001 -0.00157 -0.00001 -0.00157 27 2S -0.01119 -0.00157 -0.01119 -0.00157 -0.01119 26 27 26 5 H 1S 0.21322 27 2S 0.16119 0.28812 Gross orbital populations: 1 1 1 Al 1S 1.99888 2 2S 1.99054 3 2PX 1.98848 4 2PY 1.98848 5 2PZ 1.98848 6 3S 0.81851 7 3PX 0.47455 8 3PY 0.47455 9 3PZ 0.47455 10 4S 0.30679 11 4PX 0.21504 12 4PY 0.21504 13 4PZ 0.21504 14 5XX -0.01537 15 5YY -0.01537 16 5ZZ -0.01537 17 5XY 0.05464 18 5XZ 0.05464 19 5YZ 0.05464 20 2 H 1S 0.52027 21 2S 0.66305 22 3 H 1S 0.52027 23 2S 0.66305 24 4 H 1S 0.52027 25 2S 0.66305 26 5 H 1S 0.52027 27 2S 0.66305 Condensed to atoms (all electrons): 1 2 3 4 5 1 Al 11.656338 0.402599 0.402599 0.402599 0.402599 2 H 0.402599 0.823725 -0.014336 -0.014336 -0.014336 3 H 0.402599 -0.014336 0.823725 -0.014336 -0.014336 4 H 0.402599 -0.014336 -0.014336 0.823725 -0.014336 5 H 0.402599 -0.014336 -0.014336 -0.014336 0.823725 Mulliken charges: 1 1 Al -0.266734 2 H -0.183317 3 H -0.183317 4 H -0.183317 5 H -0.183317 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -1.000000 Electronic spatial extent (au): = 84.2406 Charge= -1.0000 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= -23.3592 YY= -23.3592 ZZ= -23.3592 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0000 YY= 0.0000 ZZ= 0.0000 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= -4.1778 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.8857 YYYY= -67.8857 ZZZZ= -67.8857 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -24.2864 XXZZ= -24.2864 YYZZ= -24.2864 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.964102412882D+01 E-N=-6.271940850201D+02 KE= 2.443399740765D+02 Symmetry A KE= 1.814566253715D+02 Symmetry B1 KE= 2.096111623501D+01 Symmetry B2 KE= 2.096111623501D+01 Symmetry B3 KE= 2.096111623501D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -55.738924 79.151439 2 (A1)--O -3.841030 10.757913 3 (T2)--O -2.393269 9.799258 4 (T2)--O -2.393269 9.799258 5 (T2)--O -2.393269 9.799258 6 (A1)--O -0.206490 0.818961 7 (T2)--O -0.065875 0.681301 8 (T2)--O -0.065875 0.681301 9 (T2)--O -0.065875 0.681301 10 (T2)--V 0.248404 0.299313 11 (T2)--V 0.248404 0.299313 12 (T2)--V 0.248404 0.299313 13 (A1)--V 0.288612 0.533162 14 (T2)--V 0.434690 1.376205 15 (T2)--V 0.434690 1.376205 16 (T2)--V 0.434690 1.376205 17 (A1)--V 0.453248 1.293390 18 (E)--V 0.711606 1.137500 19 (E)--V 0.711606 1.137500 20 (T2)--V 0.814675 1.220066 21 (T2)--V 0.814675 1.220066 22 (T2)--V 0.814675 1.220066 23 (A1)--V 1.209229 2.240512 24 (T2)--V 1.409122 2.529275 25 (T2)--V 1.409122 2.529275 26 (T2)--V 1.409122 2.529275 27 (A1)--V 2.345792 6.121903 Total kinetic energy from orbitals= 2.443399740765D+02 ******************************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: Aluminum hydride Storage needed: 2415 in NPA, 3041 in NBO ( 104857425 available) GSVD: LWork= 287 too small for GESVD, short by 753 words or 753 for optimal perf. GSVD: LWork= 495 too small for GESVD, short by 189 words or 189 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -54.68377 2 Al 1 S Cor( 2S) 1.99953 -4.78069 3 Al 1 S Val( 3S) 0.77680 0.19781 4 Al 1 S Ryd( 4S) 0.00000 0.33233 5 Al 1 S Ryd( 5S) 0.00000 2.33070 6 Al 1 px Cor( 2p) 1.99997 -2.38537 7 Al 1 px Val( 3p) 0.56714 0.25962 8 Al 1 px Ryd( 4p) 0.00000 0.45628 9 Al 1 py Cor( 2p) 1.99997 -2.38537 10 Al 1 py Val( 3p) 0.56714 0.25962 11 Al 1 py Ryd( 4p) 0.00000 0.45628 12 Al 1 pz Cor( 2p) 1.99997 -2.38537 13 Al 1 pz Val( 3p) 0.56714 0.25962 14 Al 1 pz Ryd( 4p) 0.00000 0.45628 15 Al 1 dxy Ryd( 3d) 0.00752 1.00608 16 Al 1 dxz Ryd( 3d) 0.00752 1.00608 17 Al 1 dyz Ryd( 3d) 0.00752 1.00608 18 Al 1 dx2y2 Ryd( 3d) 0.00000 0.71161 19 Al 1 dz2 Ryd( 3d) 0.00000 0.71161 20 H 2 S Val( 1S) 1.37479 0.05543 21 H 2 S Ryd( 2S) 0.00016 1.05642 22 H 3 S Val( 1S) 1.37479 0.05543 23 H 3 S Ryd( 2S) 0.00016 1.05642 24 H 4 S Val( 1S) 1.37479 0.05543 25 H 4 S Ryd( 2S) 0.00016 1.05642 26 H 5 S Val( 1S) 1.37479 0.05543 27 H 5 S Ryd( 2S) 0.00016 1.05642 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 0.49977 9.99945 2.47822 0.02255 12.50023 H 2 -0.37494 0.00000 1.37479 0.00016 1.37494 H 3 -0.37494 0.00000 1.37479 0.00016 1.37494 H 4 -0.37494 0.00000 1.37479 0.00016 1.37494 H 5 -0.37494 0.00000 1.37479 0.00016 1.37494 ======================================================================= * Total * -1.00000 9.99945 7.97738 0.02317 18.00000 Natural Population -------------------------------------------------------- Core 9.99945 ( 99.9945% of 10) Valence 7.97738 ( 99.7172% of 8) Natural Minimal Basis 17.97683 ( 99.8713% of 18) Natural Rydberg Basis 0.02317 ( 0.1287% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.78)3p( 1.70)3d( 0.02) H 2 1S( 1.37) H 3 1S( 1.37) H 4 1S( 1.37) H 5 1S( 1.37) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.98218 0.01782 5 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99945 ( 99.994% of 10) Valence Lewis 7.98273 ( 99.784% of 8) ================== ============================ Total Lewis 17.98218 ( 99.901% of 18) ----------------------------------------------------- Valence non-Lewis 0.01719 ( 0.095% of 18) Rydberg non-Lewis 0.00063 ( 0.004% of 18) ================== ============================ Total non-Lewis 0.01782 ( 0.099% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99568) BD ( 1)Al 1 - H 2 ( 31.18%) 0.5584*Al 1 s( 25.00%)p 2.96( 74.02%)d 0.04( 0.98%) 0.0000 0.0000 0.5000 0.0000 0.0000 -0.0000 0.4967 0.0000 -0.0000 0.4967 0.0000 -0.0000 0.4967 0.0000 0.0572 0.0572 0.0572 0.0000 0.0000 ( 68.82%) 0.8296* H 2 s(100.00%) 1.0000 0.0003 2. (1.99568) BD ( 1)Al 1 - H 3 ( 31.18%) 0.5584*Al 1 s( 25.00%)p 2.96( 74.02%)d 0.04( 0.98%) 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 -0.4967 0.0000 0.0000 -0.4967 0.0000 -0.0000 0.4967 0.0000 0.0572 -0.0572 -0.0572 0.0000 0.0000 ( 68.82%) 0.8296* H 3 s(100.00%) 1.0000 0.0003 3. (1.99568) BD ( 1)Al 1 - H 4 ( 31.18%) 0.5584*Al 1 s( 25.00%)p 2.96( 74.02%)d 0.04( 0.98%) 0.0000 0.0000 0.5000 0.0000 0.0000 -0.0000 0.4967 0.0000 0.0000 -0.4967 0.0000 0.0000 -0.4967 0.0000 -0.0572 -0.0572 0.0572 0.0000 0.0000 ( 68.82%) 0.8296* H 4 s(100.00%) 1.0000 0.0003 4. (1.99568) BD ( 1)Al 1 - H 5 ( 31.18%) 0.5584*Al 1 s( 25.00%)p 2.96( 74.02%)d 0.04( 0.98%) 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 -0.4967 0.0000 -0.0000 0.4967 0.0000 0.0000 -0.4967 0.0000 -0.0572 0.0572 -0.0572 0.0000 0.0000 ( 68.82%) 0.8296* H 5 s(100.00%) 1.0000 0.0003 5. (2.00000) 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 6. (1.99953) CR ( 2)Al 1 s(100.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 7. (1.99997) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 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 8. (1.99997) 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 9. (1.99997) 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 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 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( 1.31%)d75.48( 98.69%) 16. (0.00000) RY*( 7)Al 1 s( 0.00%)p 1.00( 1.31%)d75.48( 98.69%) 17. (0.00000) RY*( 8)Al 1 s( 0.00%)p 1.00( 1.31%)d75.48( 98.69%) 18. (0.00000) RY*( 9)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00016) RY*( 1) H 2 s(100.00%) -0.0003 1.0000 21. (0.00016) RY*( 1) H 3 s(100.00%) -0.0003 1.0000 22. (0.00016) RY*( 1) H 4 s(100.00%) -0.0003 1.0000 23. (0.00016) RY*( 1) H 5 s(100.00%) -0.0003 1.0000 24. (0.00430) BD*( 1)Al 1 - H 2 ( 68.82%) 0.8296*Al 1 s( 25.00%)p 2.96( 74.02%)d 0.04( 0.98%) 0.0000 0.0000 0.5000 0.0000 0.0000 -0.0000 0.4967 0.0000 -0.0000 0.4967 0.0000 -0.0000 0.4967 0.0000 0.0572 0.0572 0.0572 0.0000 0.0000 ( 31.18%) -0.5584* H 2 s(100.00%) 1.0000 0.0003 25. (0.00430) BD*( 1)Al 1 - H 3 ( 68.82%) 0.8296*Al 1 s( 25.00%)p 2.96( 74.02%)d 0.04( 0.98%) 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 -0.4967 0.0000 0.0000 -0.4967 0.0000 -0.0000 0.4967 0.0000 0.0572 -0.0572 -0.0572 0.0000 0.0000 ( 31.18%) -0.5584* H 3 s(100.00%) 1.0000 0.0003 26. (0.00430) BD*( 1)Al 1 - H 4 ( 68.82%) 0.8296*Al 1 s( 25.00%)p 2.96( 74.02%)d 0.04( 0.98%) 0.0000 0.0000 0.5000 0.0000 0.0000 -0.0000 0.4967 0.0000 0.0000 -0.4967 0.0000 0.0000 -0.4967 0.0000 -0.0572 -0.0572 0.0572 0.0000 0.0000 ( 31.18%) -0.5584* H 4 s(100.00%) 1.0000 0.0003 27. (0.00430) BD*( 1)Al 1 - H 5 ( 68.82%) 0.8296*Al 1 s( 25.00%)p 2.96( 74.02%)d 0.04( 0.98%) 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 -0.4967 0.0000 -0.0000 0.4967 0.0000 0.0000 -0.4967 0.0000 -0.0572 0.0572 -0.0572 0.0000 0.0000 ( 31.18%) -0.5584* H 5 s(100.00%) 1.0000 0.0003 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: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 - H 2 / 25. BD*( 1)Al 1 - H 3 0.85 0.59 0.020 1. BD ( 1)Al 1 - H 2 / 26. BD*( 1)Al 1 - H 4 0.85 0.59 0.020 1. BD ( 1)Al 1 - H 2 / 27. BD*( 1)Al 1 - H 5 0.85 0.59 0.020 2. BD ( 1)Al 1 - H 3 / 24. BD*( 1)Al 1 - H 2 0.85 0.59 0.020 2. BD ( 1)Al 1 - H 3 / 26. BD*( 1)Al 1 - H 4 0.85 0.59 0.020 2. BD ( 1)Al 1 - H 3 / 27. BD*( 1)Al 1 - H 5 0.85 0.59 0.020 3. BD ( 1)Al 1 - H 4 / 24. BD*( 1)Al 1 - H 2 0.85 0.59 0.020 3. BD ( 1)Al 1 - H 4 / 25. BD*( 1)Al 1 - H 3 0.85 0.59 0.020 3. BD ( 1)Al 1 - H 4 / 27. BD*( 1)Al 1 - H 5 0.85 0.59 0.020 4. BD ( 1)Al 1 - H 5 / 24. BD*( 1)Al 1 - H 2 0.85 0.59 0.020 4. BD ( 1)Al 1 - H 5 / 25. BD*( 1)Al 1 - H 3 0.85 0.59 0.020 4. BD ( 1)Al 1 - H 5 / 26. BD*( 1)Al 1 - H 4 0.85 0.59 0.020 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4Al) 1. BD ( 1)Al 1 - H 2 1.99568 -0.13391 25(g),26(g),27(g) 2. BD ( 1)Al 1 - H 3 1.99568 -0.13391 24(g),26(g),27(g) 3. BD ( 1)Al 1 - H 4 1.99568 -0.13391 24(g),25(g),27(g) 4. BD ( 1)Al 1 - H 5 1.99568 -0.13391 24(g),25(g),26(g) 5. CR ( 1)Al 1 2.00000 -54.68377 6. CR ( 2)Al 1 1.99953 -4.78063 7. CR ( 3)Al 1 1.99997 -2.38537 8. CR ( 4)Al 1 1.99997 -2.38537 9. CR ( 5)Al 1 1.99997 -2.38537 10. RY*( 1)Al 1 0.00000 0.33233 11. RY*( 2)Al 1 0.00000 2.33070 12. RY*( 3)Al 1 0.00000 0.45628 13. RY*( 4)Al 1 0.00000 0.45628 14. RY*( 5)Al 1 0.00000 0.45628 15. RY*( 6)Al 1 0.00000 0.97979 16. RY*( 7)Al 1 0.00000 0.97979 17. RY*( 8)Al 1 0.00000 0.97979 18. RY*( 9)Al 1 0.00000 0.71161 19. RY*( 10)Al 1 0.00000 0.71161 20. RY*( 1) H 2 0.00016 1.05637 21. RY*( 1) H 3 0.00016 1.05637 22. RY*( 1) H 4 0.00016 1.05637 23. RY*( 1) H 5 0.00016 1.05637 24. BD*( 1)Al 1 - H 2 0.00430 0.45327 25. BD*( 1)Al 1 - H 3 0.00430 0.45327 26. BD*( 1)Al 1 - H 4 0.00430 0.45327 27. BD*( 1)Al 1 - H 5 0.00430 0.45327 ------------------------------- Total Lewis 17.98218 ( 99.9010%) Valence non-Lewis 0.01719 ( 0.0955%) Rydberg non-Lewis 0.00063 ( 0.0035%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\Al1H4(1-)\AVANAARTSEN\11-Mar- 2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectiv ity\\Aluminum hydride\\-1,1\Al\H,1,1.5\H,1,1.5,2,109.47122063\H,1,1.5, 2,109.47122063,3,-120.,0\H,1,1.5,2,109.47122063,3,120.,0\\Version=ES64 L-G16RevB.01\State=1-A1\HF=-244.8291931\RMSD=1.402e-09\Dipole=0.,0.,0. \Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(Al1),4C3(H1)]\\@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 2.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 11 22:26:08 2019.