Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7940. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Mar-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Introduction to Molecular Modelling 2\a lcl3_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. 0. H 0. 1.55 0. H -1.34234 -0.775 0. H 1.34234 -0.775 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.55 estimate D2E/DX2 ! ! R2 R(1,3) 1.55 estimate D2E/DX2 ! ! R3 R(1,4) 1.55 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.550000 0.000000 3 1 0 -1.342339 -0.775000 0.000000 4 1 0 1.342339 -0.775000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 H 1.550000 0.000000 3 H 1.550000 2.684679 0.000000 4 H 1.550000 2.684679 2.684679 0.000000 Stoichiometry AlH3 Framework group D3H[O(Al),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.550000 0.000000 3 1 0 1.342339 -0.775000 0.000000 4 1 0 -1.342339 -0.775000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 139.1481374 139.1481374 69.5740687 Standard basis: 6-31G(d,p) (6D, 7F) There are 17 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 13.9061115784 Hartrees. NAtoms= 4 NActive= 4 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= 34 RedAO= T EigKep= 2.07D-02 NBF= 17 2 9 6 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 9 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') (E') (E') (A2") (A1') (E') (E') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A1') (E') (E') (A2') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=1064878. 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) = -244.205884946 A.U. after 9 cycles NFock= 9 Conv=0.45D-09 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (A2") (E') (E') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -56.04206 -4.13493 -2.69311 -2.68435 -2.68435 Alpha occ. eigenvalues -- -0.42627 -0.30800 -0.30800 Alpha virt. eigenvalues -- -0.06996 0.06657 0.06789 0.06789 0.11323 Alpha virt. eigenvalues -- 0.19554 0.20416 0.20416 0.45443 0.45443 Alpha virt. eigenvalues -- 0.57919 0.58540 0.58540 0.96471 1.08293 Alpha virt. eigenvalues -- 1.08293 2.00795 2.06381 2.09329 2.15515 Alpha virt. eigenvalues -- 2.15515 2.21259 2.21259 2.51968 2.70796 Alpha virt. eigenvalues -- 2.70796 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (A2")--O (E')--O (E')--O Eigenvalues -- -56.04206 -4.13493 -2.69311 -2.68435 -2.68435 1 1 Al 1S 0.99683 -0.26157 0.00000 0.00000 0.00000 2 2S 0.01260 1.02313 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99238 4 2PY 0.00000 0.00000 0.00000 0.99238 0.00000 5 2PZ 0.00000 0.00000 0.99248 0.00000 0.00000 6 3S -0.02621 0.07312 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.03113 8 3PY 0.00000 0.00000 0.00000 0.03113 0.00000 9 3PZ 0.00000 0.00000 0.03071 0.00000 0.00000 10 4S 0.00358 -0.01276 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00632 12 4PY 0.00000 0.00000 0.00000 -0.00632 0.00000 13 4PZ 0.00000 0.00000 -0.00942 0.00000 0.00000 14 5XX 0.00922 -0.01968 0.00000 -0.00100 0.00000 15 5YY 0.00922 -0.01968 0.00000 0.00100 0.00000 16 5ZZ 0.00931 -0.01920 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.00115 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 -0.00010 0.00052 0.00000 0.00188 0.00000 21 2S 0.00043 -0.00131 0.00000 -0.00382 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.00012 23 3PY 0.00014 -0.00085 0.00000 -0.00188 0.00000 24 3PZ 0.00000 0.00000 -0.00012 0.00000 0.00000 25 3 H 1S -0.00010 0.00052 0.00000 -0.00094 0.00163 26 2S 0.00043 -0.00131 0.00000 0.00191 -0.00331 27 3PX 0.00012 -0.00074 0.00000 0.00076 -0.00144 28 3PY -0.00007 0.00042 0.00000 -0.00056 0.00076 29 3PZ 0.00000 0.00000 -0.00012 0.00000 0.00000 30 4 H 1S -0.00010 0.00052 0.00000 -0.00094 -0.00163 31 2S 0.00043 -0.00131 0.00000 0.00191 0.00331 32 3PX -0.00012 0.00074 0.00000 -0.00076 -0.00144 33 3PY -0.00007 0.00042 0.00000 -0.00056 -0.00076 34 3PZ 0.00000 0.00000 -0.00012 0.00000 0.00000 6 7 8 9 10 (A1')--O (E')--O (E')--O (A2")--V (A1')--V Eigenvalues -- -0.42627 -0.30800 -0.30800 -0.06996 0.06657 1 1 Al 1S 0.05177 0.00000 0.00000 0.00000 0.02026 2 2S -0.25382 0.00000 0.00000 0.00000 -0.12007 3 2PX 0.00000 0.00000 -0.15975 0.00000 0.00000 4 2PY 0.00000 -0.15975 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.18592 0.00000 6 3S 0.56563 0.00000 0.00000 0.00000 0.15354 7 3PX 0.00000 0.00000 0.35619 0.00000 0.00000 8 3PY 0.00000 0.35619 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.50903 0.00000 10 4S 0.12190 0.00000 0.00000 0.00000 1.66579 11 4PX 0.00000 0.00000 0.08328 0.00000 0.00000 12 4PY 0.00000 0.08328 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.59951 0.00000 14 5XX -0.00672 -0.06545 0.00000 0.00000 -0.04840 15 5YY -0.00672 0.06545 0.00000 0.00000 -0.04840 16 5ZZ -0.05279 0.00000 0.00000 0.00000 0.16244 17 5XY 0.00000 0.00000 -0.07558 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 0.15663 0.28061 0.00000 0.00000 -0.15125 21 2S 0.13711 0.32160 0.00000 0.00000 -0.77996 22 3PX 0.00000 0.00000 0.00340 0.00000 0.00000 23 3PY -0.01075 -0.00808 0.00000 0.00000 0.00124 24 3PZ 0.00000 0.00000 0.00000 0.01056 0.00000 25 3 H 1S 0.15663 -0.14031 0.24302 0.00000 -0.15125 26 2S 0.13711 -0.16080 0.27851 0.00000 -0.77996 27 3PX -0.00931 0.00497 -0.00521 0.00000 0.00108 28 3PY 0.00537 0.00053 0.00497 0.00000 -0.00062 29 3PZ 0.00000 0.00000 0.00000 0.01056 0.00000 30 4 H 1S 0.15663 -0.14031 -0.24302 0.00000 -0.15125 31 2S 0.13711 -0.16080 -0.27851 0.00000 -0.77996 32 3PX 0.00931 -0.00497 -0.00521 0.00000 -0.00108 33 3PY 0.00537 0.00053 -0.00497 0.00000 -0.00062 34 3PZ 0.00000 0.00000 0.00000 0.01056 0.00000 11 12 13 14 15 (E')--V (E')--V (A1')--V (A2")--V (E')--V Eigenvalues -- 0.06789 0.06789 0.11323 0.19554 0.20416 1 1 Al 1S 0.00000 0.00000 0.06547 0.00000 0.00000 2 2S 0.00000 0.00000 -0.11651 0.00000 0.00000 3 2PX -0.03009 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.03009 0.00000 0.00000 -0.28141 5 2PZ 0.00000 0.00000 0.00000 -0.26797 0.00000 6 3S 0.00000 0.00000 1.96658 0.00000 0.00000 7 3PX 0.14030 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.14030 0.00000 0.00000 1.45149 9 3PZ 0.00000 0.00000 0.00000 1.28752 0.00000 10 4S 0.00000 0.00000 -1.52086 0.00000 0.00000 11 4PX 1.37083 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 1.37083 0.00000 0.00000 -0.62344 13 4PZ 0.00000 0.00000 0.00000 -1.20429 0.00000 14 5XX 0.00000 0.10805 -0.09694 0.00000 0.09827 15 5YY 0.00000 -0.10805 -0.09694 0.00000 -0.09827 16 5ZZ 0.00000 0.00000 -0.02272 0.00000 0.00000 17 5XY 0.12476 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 0.00000 -0.11899 -0.03757 0.00000 -0.01542 21 2S 0.00000 -0.87621 -0.13920 0.00000 -0.63308 22 3PX 0.01658 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00523 -0.01469 0.00000 -0.01534 24 3PZ 0.00000 0.00000 0.00000 0.00743 0.00000 25 3 H 1S -0.10305 0.05949 -0.03757 0.00000 0.00771 26 2S -0.75882 0.43810 -0.13920 0.00000 0.31654 27 3PX 0.00806 0.00492 -0.01272 0.00000 0.01553 28 3PY 0.00492 0.01374 0.00734 0.00000 0.01155 29 3PZ 0.00000 0.00000 0.00000 0.00743 0.00000 30 4 H 1S 0.10305 0.05949 -0.03757 0.00000 0.00771 31 2S 0.75882 0.43810 -0.13920 0.00000 0.31654 32 3PX 0.00806 -0.00492 0.01272 0.00000 -0.01553 33 3PY -0.00492 0.01374 0.00734 0.00000 0.01155 34 3PZ 0.00000 0.00000 0.00000 0.00743 0.00000 16 17 18 19 20 (E')--V (E")--V (E")--V (A1')--V (E')--V Eigenvalues -- 0.20416 0.45443 0.45443 0.57919 0.58540 1 1 Al 1S 0.00000 0.00000 0.00000 0.00400 0.00000 2 2S 0.00000 0.00000 0.00000 0.00802 0.00000 3 2PX -0.28141 0.00000 0.00000 0.00000 0.03963 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.11156 0.00000 7 3PX 1.45149 0.00000 0.00000 0.00000 -0.50251 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 1.18058 0.00000 11 4PX -0.62344 0.00000 0.00000 0.00000 -0.80744 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 0.60477 0.00000 15 5YY 0.00000 0.00000 0.00000 0.60477 0.00000 16 5ZZ 0.00000 0.00000 0.00000 -0.99706 0.00000 17 5XY 0.11347 0.00000 0.00000 0.00000 1.04390 18 5XZ 0.00000 0.98285 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.98285 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.00000 0.09222 0.00000 21 2S 0.00000 0.00000 0.00000 -0.86697 0.00000 22 3PX 0.02052 0.00000 0.00000 0.00000 0.03421 23 3PY 0.00000 0.00000 0.00000 -0.00197 0.00000 24 3PZ 0.00000 0.00000 0.05245 0.00000 0.00000 25 3 H 1S -0.01335 0.00000 0.00000 0.09222 -0.21100 26 2S -0.54827 0.00000 0.00000 -0.86697 1.26731 27 3PX -0.00637 0.00000 0.00000 -0.00171 0.01118 28 3PY 0.01553 0.00000 0.00000 0.00099 0.01330 29 3PZ 0.00000 0.04542 -0.02622 0.00000 0.00000 30 4 H 1S 0.01335 0.00000 0.00000 0.09222 0.21100 31 2S 0.54827 0.00000 0.00000 -0.86697 -1.26731 32 3PX -0.00637 0.00000 0.00000 0.00171 0.01118 33 3PY -0.01553 0.00000 0.00000 0.00099 -0.01330 34 3PZ 0.00000 -0.04542 -0.02622 0.00000 0.00000 21 22 23 24 25 (E')--V (A1')--V (E')--V (E')--V (A2')--V Eigenvalues -- 0.58540 0.96471 1.08293 1.08293 2.00795 1 1 Al 1S 0.00000 -0.02324 0.00000 0.00000 0.00000 2 2S 0.00000 0.15234 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.11340 0.00000 0.00000 4 2PY 0.03963 0.00000 0.00000 0.11340 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.38656 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.31789 0.00000 0.00000 8 3PY -0.50251 0.00000 0.00000 -0.31789 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 1.06463 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.45581 0.00000 0.00000 12 4PY -0.80744 0.00000 0.00000 0.45581 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.90405 -0.01162 0.00000 0.40866 0.00000 15 5YY -0.90405 -0.01162 0.00000 -0.40866 0.00000 16 5ZZ 0.00000 0.45961 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.47188 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 -0.24364 0.79182 0.00000 1.13711 0.00000 21 2S 1.46337 -0.98453 0.00000 -0.98657 0.00000 22 3PX 0.00000 0.00000 0.07379 0.00000 0.57735 23 3PY 0.00350 -0.01219 0.00000 0.03915 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.12182 0.79182 0.98476 -0.56855 0.00000 26 2S -0.73168 -0.98453 -0.85440 0.49329 0.00000 27 3PX 0.01330 -0.01056 0.04781 0.01500 -0.28868 28 3PY 0.02653 0.00610 0.01500 0.06513 -0.50000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.12182 0.79182 -0.98476 -0.56855 0.00000 31 2S -0.73168 -0.98453 0.85440 0.49329 0.00000 32 3PX -0.01330 0.01056 0.04781 -0.01500 -0.28868 33 3PY 0.02653 0.00610 -0.01500 0.06513 0.50000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (A1')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.06381 2.09329 2.15515 2.15515 2.21259 1 1 Al 1S 0.14139 0.00000 0.00000 0.00000 0.00000 2 2S -0.56123 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.04247 5 2PZ 0.00000 0.04649 0.00000 0.00000 0.00000 6 3S 7.73080 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.28595 9 3PZ 0.00000 -0.20307 0.00000 0.00000 0.00000 10 4S -0.64565 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.09502 13 4PZ 0.00000 -0.01501 0.00000 0.00000 0.00000 14 5XX -3.11746 0.00000 0.00000 0.00000 -0.19264 15 5YY -3.11746 0.00000 0.00000 0.00000 0.19264 16 5ZZ -3.10095 0.00000 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 -0.30555 0.00000 19 5YZ 0.00000 0.00000 -0.30555 0.00000 0.00000 20 2 H 1S 0.17374 0.00000 0.00000 0.00000 -0.13474 21 2S -0.21173 0.00000 0.00000 0.00000 0.27790 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00662 0.00000 0.00000 0.00000 -0.16669 24 3PZ 0.00000 0.58705 0.83874 0.00000 0.00000 25 3 H 1S 0.17374 0.00000 0.00000 0.00000 0.06737 26 2S -0.21173 0.00000 0.00000 0.00000 -0.13895 27 3PX 0.00573 0.00000 0.00000 0.00000 0.43056 28 3PY -0.00331 0.00000 0.00000 0.00000 0.57905 29 3PZ 0.00000 0.58705 -0.41937 0.72637 0.00000 30 4 H 1S 0.17374 0.00000 0.00000 0.00000 0.06737 31 2S -0.21173 0.00000 0.00000 0.00000 -0.13895 32 3PX -0.00573 0.00000 0.00000 0.00000 -0.43056 33 3PY -0.00331 0.00000 0.00000 0.00000 0.57905 34 3PZ 0.00000 0.58705 -0.41937 -0.72637 0.00000 31 32 33 34 (E')--V (A1')--V (E')--V (E')--V Eigenvalues -- 2.21259 2.51968 2.70796 2.70796 1 1 Al 1S 0.00000 0.01016 0.00000 0.00000 2 2S 0.00000 -0.08460 0.00000 0.00000 3 2PX 0.04247 0.00000 0.00000 -0.11241 4 2PY 0.00000 0.00000 -0.11241 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.10119 0.00000 0.00000 7 3PX -0.28595 0.00000 0.00000 0.91577 8 3PY 0.00000 0.00000 0.91577 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 -0.41850 0.00000 0.00000 11 4PX -0.09502 0.00000 0.00000 0.03170 12 4PY 0.00000 0.00000 0.03170 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 -1.00607 -0.61982 0.00000 15 5YY 0.00000 -1.00607 0.61982 0.00000 16 5ZZ 0.00000 -0.34246 0.00000 0.00000 17 5XY -0.22244 0.00000 0.00000 -0.71570 18 5XZ 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.01399 -0.20045 0.00000 21 2S 0.00000 0.44944 -0.64400 0.00000 22 3PX 0.82764 0.00000 0.00000 0.17751 23 3PY 0.00000 -0.67945 0.97473 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.11669 0.01399 0.10023 -0.17360 26 2S 0.24067 0.44944 0.32200 -0.55772 27 3PX 0.08189 -0.58842 -0.34521 0.77543 28 3PY 0.43056 0.33972 0.37682 -0.34521 29 3PZ 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.11669 0.01399 0.10023 0.17360 31 2S -0.24067 0.44944 0.32200 0.55772 32 3PX 0.08189 0.58842 0.34521 0.77543 33 3PY -0.43056 0.33972 0.37682 0.34521 34 3PZ 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Al 1S 2.12951 2 2S -0.53640 2.22276 3 2PX 0.00000 0.00000 2.02066 4 2PY 0.00000 0.00000 0.00000 2.02066 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.97003 6 3S -0.03194 -0.13818 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.05202 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.05202 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06096 10 4S 0.02644 -0.08789 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.03916 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.03916 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01870 14 5XX 0.02799 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0.00615 0.00359 0.00034 0.00000 0.00130 29 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 30 4 H 1S 0.17727 -0.17322 -0.10001 0.00000 0.03817 31 2S 0.15490 -0.19820 -0.11443 0.00000 0.03347 32 3PX 0.01064 -0.00380 -0.00359 0.00000 0.00225 33 3PY 0.00615 -0.00359 0.00034 0.00000 0.00130 34 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 11 12 13 14 15 11 4PX 0.01395 12 4PY 0.00000 0.01395 13 4PZ 0.00000 0.00000 0.00018 14 5XX 0.00000 -0.01089 0.00000 0.00961 15 5YY 0.00000 0.01089 0.00000 -0.00754 0.00961 16 5ZZ 0.00000 0.00000 0.00000 0.00164 0.00164 17 5XY -0.01257 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 0.00000 0.04671 0.00000 -0.03887 0.03461 21 2S 0.00000 0.05361 0.00000 -0.04388 0.04031 22 3PX 0.00057 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00132 0.00000 0.00124 -0.00088 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.04046 -0.02336 0.00000 0.01624 -0.02050 26 2S 0.04643 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0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.01656 0.03674 0.00000 0.00000 -0.02968 31 2S -0.01442 0.04209 0.00000 0.00000 -0.04729 32 3PX -0.00101 0.00079 0.00000 0.00000 0.00012 33 3PY -0.00058 0.00075 0.00000 0.00000 0.00198 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.24449 22 3PX 0.00000 0.00002 23 3PY -0.00813 0.00000 0.00037 24 3PZ 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.04729 0.00165 -0.00110 0.00000 0.20656 26 2S -0.06584 0.00190 -0.00035 0.00000 0.22342 27 3PX 0.00064 -0.00004 0.00012 0.00000 -0.00685 28 3PY 0.00182 0.00003 -0.00012 0.00000 0.00396 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.04729 -0.00165 -0.00110 0.00000 -0.02968 31 2S -0.06584 -0.00190 -0.00035 0.00000 -0.04729 32 3PX -0.00064 -0.00004 -0.00012 0.00000 0.00178 33 3PY 0.00182 -0.00003 -0.00012 0.00000 -0.00088 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.24449 27 3PX -0.00704 0.00028 28 3PY 0.00406 -0.00015 0.00011 29 3PZ 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.04729 -0.00178 -0.00088 0.00000 0.20656 31 2S -0.06584 -0.00125 -0.00147 0.00000 0.22342 32 3PX 0.00125 -0.00017 0.00004 0.00000 0.00685 33 3PY -0.00147 -0.00004 0.00001 0.00000 0.00396 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 2S 0.24449 32 3PX 0.00704 0.00028 33 3PY 0.00406 0.00015 0.00011 34 3PZ 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Al 1S 2.12951 2 2S -0.13194 2.22276 3 2PX 0.00000 0.00000 2.02066 4 2PY 0.00000 0.00000 0.00000 2.02066 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.97003 6 3S -0.00017 -0.03626 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.01326 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.01326 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.01553 10 4S 0.00068 -0.01963 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00250 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00250 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00119 14 5XX 0.00005 -0.00506 0.00000 0.00000 0.00000 15 5YY 0.00005 -0.00506 0.00000 0.00000 0.00000 16 5ZZ 0.00004 -0.00169 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 -0.00131 0.00000 -0.00226 0.00000 21 2S 0.00023 -0.00934 0.00000 -0.00758 0.00000 22 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 23 3PY 0.00000 -0.00007 0.00000 0.00004 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.00001 -0.00131 -0.00169 -0.00056 0.00000 26 2S 0.00023 -0.00934 -0.00569 -0.00190 0.00000 27 3PX 0.00000 -0.00005 0.00003 0.00000 0.00000 28 3PY 0.00000 -0.00002 0.00000 0.00001 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.00001 -0.00131 -0.00169 -0.00056 0.00000 31 2S 0.00023 -0.00934 -0.00569 -0.00190 0.00000 32 3PX 0.00000 -0.00005 0.00003 0.00000 0.00000 33 3PY 0.00000 -0.00002 0.00000 0.00001 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.65195 7 3PX 0.00000 0.25567 8 3PY 0.00000 0.00000 0.25567 9 3PZ 0.00000 0.00000 0.00000 0.00189 10 4S 0.11380 0.00000 0.00000 0.00000 0.03007 11 4PX 0.00000 0.03890 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.03890 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00038 0.00000 14 5XX -0.00804 0.00000 0.00000 0.00000 -0.00063 15 5YY -0.00804 0.00000 0.00000 0.00000 -0.00063 16 5ZZ -0.04621 0.00000 0.00000 0.00000 -0.00721 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 0.04073 0.00000 0.07724 0.00000 0.00884 21 2S 0.07986 0.00000 0.12756 0.00000 0.01916 22 3PX 0.00000 0.00025 0.00000 0.00000 0.00000 23 3PY 0.00166 0.00000 0.00106 0.00000 0.00014 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.04073 0.05793 0.01931 0.00000 0.00884 26 2S 0.07986 0.09567 0.03189 0.00000 0.01916 27 3PX 0.00125 0.00042 0.00044 0.00000 0.00010 28 3PY 0.00042 0.00044 0.00001 0.00000 0.00003 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.04073 0.05793 0.01931 0.00000 0.00884 31 2S 0.07986 0.09567 0.03189 0.00000 0.01916 32 3PX 0.00125 0.00042 0.00044 0.00000 0.00010 33 3PY 0.00042 0.00044 0.00001 0.00000 0.00003 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4PX 0.01395 12 4PY 0.00000 0.01395 13 4PZ 0.00000 0.00000 0.00018 14 5XX 0.00000 0.00000 0.00000 0.00961 15 5YY 0.00000 0.00000 0.00000 -0.00251 0.00961 16 5ZZ 0.00000 0.00000 0.00000 0.00055 0.00055 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 0.00000 0.01384 0.00000 -0.00182 0.01486 21 2S 0.00000 0.03153 0.00000 -0.01227 0.02162 22 3PX 0.00004 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00001 0.00000 -0.00004 0.00026 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.01038 0.00346 0.00000 0.00542 -0.00292 26 2S 0.02365 0.00788 0.00000 0.00910 -0.00785 27 3PX -0.00002 0.00002 0.00000 0.00007 -0.00011 28 3PY 0.00002 0.00001 0.00000 -0.00003 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.01038 0.00346 0.00000 0.00542 -0.00292 31 2S 0.02365 0.00788 0.00000 0.00910 -0.00785 32 3PX -0.00002 0.00002 0.00000 0.00007 -0.00011 33 3PY 0.00002 0.00001 0.00000 -0.00003 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00648 17 5XY 0.00000 0.01143 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.00078 0.00000 0.00000 0.00000 0.20656 21 2S -0.00403 0.00000 0.00000 0.00000 0.14708 22 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 23 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.00078 0.01054 0.00000 0.00000 -0.00001 26 2S -0.00403 0.00810 0.00000 0.00000 -0.00107 27 3PX -0.00003 0.00017 0.00000 0.00000 0.00000 28 3PY -0.00001 0.00001 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00078 0.01054 0.00000 0.00000 -0.00001 31 2S -0.00403 0.00810 0.00000 0.00000 -0.00107 32 3PX -0.00003 0.00017 0.00000 0.00000 0.00000 33 3PY -0.00001 0.00001 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.24449 22 3PX 0.00000 0.00002 23 3PY 0.00000 0.00000 0.00037 24 3PZ 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.00107 0.00000 0.00000 0.00000 0.20656 26 2S -0.00826 0.00002 0.00001 0.00000 0.14708 27 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00003 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00107 0.00000 0.00000 0.00000 -0.00001 31 2S -0.00826 0.00002 0.00001 0.00000 -0.00107 32 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00003 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.24449 27 3PX 0.00000 0.00028 28 3PY 0.00000 0.00000 0.00011 29 3PZ 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00107 0.00000 0.00000 0.00000 0.20656 31 2S -0.00826 0.00002 0.00000 0.00000 0.14708 32 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 2S 0.24449 32 3PX 0.00000 0.00028 33 3PY 0.00000 0.00000 0.00011 34 3PZ 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 Al 1S 1.99892 2 2S 1.99098 3 2PX 1.99019 4 2PY 1.99019 5 2PZ 1.98437 6 3S 1.03379 7 3PX 0.59048 8 3PY 0.59048 9 3PZ 0.01704 10 4S 0.20085 11 4PX 0.11846 12 4PY 0.11846 13 4PZ -0.00140 14 5XX 0.00894 15 5YY 0.00894 16 5ZZ -0.06204 17 5XY 0.04897 18 5XZ 0.00000 19 5YZ 0.00000 20 2 H 1S 0.50083 21 2S 0.61968 22 3PX 0.00025 23 3PY 0.00338 24 3PZ 0.00000 25 3 H 1S 0.50083 26 2S 0.61968 27 3PX 0.00260 28 3PY 0.00103 29 3PZ 0.00000 30 4 H 1S 0.50083 31 2S 0.61968 32 3PX 0.00260 33 3PY 0.00103 34 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.429838 0.399257 0.399257 0.399257 2 H 0.399257 0.745594 -0.010361 -0.010361 3 H 0.399257 -0.010361 0.745594 -0.010361 4 H 0.399257 -0.010361 -0.010361 0.745594 Mulliken charges: 1 1 Al 0.372390 2 H -0.124130 3 H -0.124130 4 H -0.124130 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.000000 Electronic spatial extent (au): = 60.7671 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= -17.7464 YY= -17.7464 ZZ= -11.6219 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0415 YY= -2.0415 ZZ= 4.0830 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.1566 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.1566 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -56.7065 YYYY= -56.7065 ZZZZ= -14.0431 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -18.9022 XXZZ= -11.5930 YYZZ= -11.5930 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.390611157838D+01 E-N=-6.096220539063D+02 KE= 2.433383286153D+02 Symmetry A1 KE= 2.026556426034D+02 Symmetry A2 KE= 1.145245412663D-24 Symmetry B1 KE= 2.105503098864D+01 Symmetry B2 KE= 1.962765502331D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -56.042060 79.153274 2 (A1')--O -4.134930 10.769281 3 (A2")--O -2.693114 9.813828 4 (E')--O -2.684347 9.811396 5 (E')--O -2.684347 9.811396 6 (A1')--O -0.426269 0.877750 7 (E')--O -0.307998 0.716119 8 (E')--O -0.307998 0.716119 9 (A2")--V -0.069955 0.558861 10 (A1')--V 0.066566 0.624506 11 (E')--V 0.067889 0.335767 12 (E')--V 0.067889 0.335767 13 (A1')--V 0.113226 1.075992 14 (A2")--V 0.195539 1.133631 15 (E')--V 0.204164 1.307150 16 (E')--V 0.204164 1.307150 17 (E")--V 0.454431 1.130366 18 (E")--V 0.454431 1.130366 19 (A1')--V 0.579190 1.192208 20 (E')--V 0.585397 1.199898 21 (E')--V 0.585397 1.199898 22 (A1')--V 0.964711 2.229409 23 (E')--V 1.082928 2.398108 24 (E')--V 1.082928 2.398108 25 (A2')--V 2.007951 2.750157 26 (A1')--V 2.063808 6.042466 27 (A2")--V 2.093295 2.855353 28 (E")--V 2.155154 2.907604 29 (E")--V 2.155154 2.907604 30 (E')--V 2.212586 2.980829 31 (E')--V 2.212586 2.980829 32 (A1')--V 2.519677 3.332556 33 (E')--V 2.707956 3.641656 34 (E')--V 2.707956 3.641656 Total kinetic energy from orbitals= 2.433383286153D+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 Analyzing the SCF density Job title: Title Card Required Storage needed: 3724 in NPA, 4761 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.17860 2 Al 1 S Cor( 2S) 1.99956 -4.91816 3 Al 1 S Val( 3S) 0.91289 -0.16111 4 Al 1 S Ryd( 4S) 0.00000 0.13486 5 Al 1 S Ryd( 5S) 0.00000 2.06257 6 Al 1 px Cor( 2p) 1.99969 -2.67878 7 Al 1 px Val( 3p) 0.45971 0.09734 8 Al 1 px Ryd( 4p) 0.00000 0.18774 9 Al 1 py Cor( 2p) 1.99969 -2.67878 10 Al 1 py Val( 3p) 0.45971 0.09734 11 Al 1 py Ryd( 4p) 0.00000 0.18774 12 Al 1 pz Cor( 2p) 1.99920 -2.69206 13 Al 1 pz Val( 3p) 0.00080 -0.04205 14 Al 1 pz Ryd( 4p) 0.00000 0.16758 15 Al 1 dxy Ryd( 3d) 0.00786 0.86163 16 Al 1 dxz Ryd( 3d) 0.00000 0.50781 17 Al 1 dyz Ryd( 3d) 0.00000 0.50781 18 Al 1 dx2y2 Ryd( 3d) 0.00786 0.86163 19 Al 1 dz2 Ryd( 3d) 0.00183 0.66190 20 H 2 S Val( 1S) 1.38248 -0.18985 21 H 2 S Ryd( 2S) 0.00018 0.86276 22 H 2 px Ryd( 2p) 0.00001 2.11817 23 H 2 py Ryd( 2p) 0.00107 2.51283 24 H 2 pz Ryd( 2p) 0.00000 2.09861 25 H 3 S Val( 1S) 1.38248 -0.18985 26 H 3 S Ryd( 2S) 0.00018 0.86276 27 H 3 px Ryd( 2p) 0.00081 2.41417 28 H 3 py Ryd( 2p) 0.00028 2.21684 29 H 3 pz Ryd( 2p) 0.00000 2.09861 30 H 4 S Val( 1S) 1.38248 -0.18985 31 H 4 S Ryd( 2S) 0.00018 0.86276 32 H 4 px Ryd( 2p) 0.00081 2.41417 33 H 4 py Ryd( 2p) 0.00028 2.21684 34 H 4 pz Ryd( 2p) 0.00000 2.09861 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 1.15120 9.99815 1.83310 0.01755 11.84880 H 2 -0.38373 0.00000 1.38248 0.00126 1.38373 H 3 -0.38373 0.00000 1.38248 0.00126 1.38373 H 4 -0.38373 0.00000 1.38248 0.00126 1.38373 ======================================================================= * Total * 0.00000 9.99815 5.98053 0.02132 16.00000 Natural Population -------------------------------------------------------- Core 9.99815 ( 99.9815% of 10) Valence 5.98053 ( 99.6754% of 6) Natural Minimal Basis 15.97868 ( 99.8667% of 16) Natural Rydberg Basis 0.02132 ( 0.1333% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.91)3p( 0.92)3d( 0.02) H 2 1S( 1.38) H 3 1S( 1.38) H 4 1S( 1.38) 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 15.92293 0.07707 5 3 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99815 ( 99.982% of 10) Valence Lewis 5.92477 ( 98.746% of 6) ================== ============================ Total Lewis 15.92293 ( 99.518% of 16) ----------------------------------------------------- Valence non-Lewis 0.07647 ( 0.478% of 16) Rydberg non-Lewis 0.00061 ( 0.004% of 16) ================== ============================ Total non-Lewis 0.07707 ( 0.482% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97492) BD ( 1)Al 1 - H 2 ( 30.33%) 0.5507*Al 1 s( 33.27%)p 1.97( 65.55%)d 0.04( 1.19%) 0.0000 0.0000 0.5768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1058 -0.0256 ( 69.67%) 0.8347* H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0006 0.0000 -0.0277 0.0000 2. (1.97492) BD ( 1)Al 1 - H 3 ( 30.33%) 0.5507*Al 1 s( 33.27%)p 1.97( 65.55%)d 0.04( 1.19%) 0.0000 0.0000 0.5768 0.0000 0.0000 0.0000 0.7011 0.0000 0.0000 -0.4048 0.0000 0.0000 0.0000 0.0000 -0.0917 0.0000 0.0000 0.0529 -0.0256 ( 69.67%) 0.8347* H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0006 -0.0240 0.0138 0.0000 3. (1.97492) BD ( 1)Al 1 - H 4 ( 30.33%) 0.5507*Al 1 s( 33.27%)p 1.97( 65.55%)d 0.04( 1.19%) 0.0000 0.0000 0.5768 0.0000 0.0000 0.0000 -0.7011 0.0000 0.0000 -0.4048 0.0000 0.0000 0.0000 0.0000 0.0917 0.0000 0.0000 0.0529 -0.0256 ( 69.67%) 0.8347* H 4 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0006 0.0240 0.0138 0.0000 4. (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 5. (1.99956) 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 6. (1.99969) 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 7. (1.99969) 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 8. (1.99920) 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 9. (0.00080) LP*( 1)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 1.0000 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00003) RY*( 1)Al 1 s( 0.20%)p 0.00( 0.00%)d99.99( 99.80%) 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(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( 1.68%)d58.51( 98.32%) 16. (0.00000) RY*( 7)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*( 8)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 9)Al 1 s( 0.00%)p 1.00( 1.68%)d58.51( 98.32%) 19. (0.00000) RY*(10)Al 1 s(100.00%) 20. (0.00018) RY*( 1) H 2 s( 99.91%)p 0.00( 0.09%) -0.0014 0.9996 0.0000 -0.0298 0.0000 21. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 3) H 2 s( 0.17%)p99.99( 99.83%) 23. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 24. (0.00018) RY*( 1) H 3 s( 99.91%)p 0.00( 0.09%) -0.0014 0.9996 -0.0258 0.0149 0.0000 25. (0.00001) RY*( 2) H 3 s( 0.12%)p99.99( 99.88%) 26. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 27. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 28. (0.00018) RY*( 1) H 4 s( 99.91%)p 0.00( 0.09%) -0.0014 0.9996 0.0258 0.0149 0.0000 29. (0.00001) RY*( 2) H 4 s( 0.12%)p99.99( 99.88%) 30. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 31. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 32. (0.02522) BD*( 1)Al 1 - H 2 ( 69.67%) 0.8347*Al 1 s( 33.27%)p 1.97( 65.55%)d 0.04( 1.19%) 0.0000 0.0000 0.5768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1058 -0.0256 ( 30.33%) -0.5507* H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0006 0.0000 -0.0277 0.0000 33. (0.02522) BD*( 1)Al 1 - H 3 ( 69.67%) 0.8347*Al 1 s( 33.27%)p 1.97( 65.55%)d 0.04( 1.19%) 0.0000 0.0000 0.5768 0.0000 0.0000 0.0000 0.7011 0.0000 0.0000 -0.4048 0.0000 0.0000 0.0000 0.0000 -0.0917 0.0000 0.0000 0.0529 -0.0256 ( 30.33%) -0.5507* H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0006 -0.0240 0.0138 0.0000 34. (0.02522) BD*( 1)Al 1 - H 4 ( 69.67%) 0.8347*Al 1 s( 33.27%)p 1.97( 65.55%)d 0.04( 1.19%) 0.0000 0.0000 0.5768 0.0000 0.0000 0.0000 -0.7011 0.0000 0.0000 -0.4048 0.0000 0.0000 0.0000 0.0000 0.0917 0.0000 0.0000 0.0529 -0.0256 ( 30.33%) -0.5507* H 4 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0006 0.0240 0.0138 0.0000 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 / 33. BD*( 1)Al 1 - H 3 5.10 0.59 0.049 1. BD ( 1)Al 1 - H 2 / 34. BD*( 1)Al 1 - H 4 5.10 0.59 0.049 2. BD ( 1)Al 1 - H 3 / 32. BD*( 1)Al 1 - H 2 5.10 0.59 0.049 2. BD ( 1)Al 1 - H 3 / 34. BD*( 1)Al 1 - H 4 5.10 0.59 0.049 3. BD ( 1)Al 1 - H 4 / 32. BD*( 1)Al 1 - H 2 5.10 0.59 0.049 3. BD ( 1)Al 1 - H 4 / 33. BD*( 1)Al 1 - H 3 5.10 0.59 0.049 5. CR ( 2)Al 1 / 32. BD*( 1)Al 1 - H 2 0.73 5.13 0.055 5. CR ( 2)Al 1 / 33. BD*( 1)Al 1 - H 3 0.73 5.13 0.055 5. CR ( 2)Al 1 / 34. BD*( 1)Al 1 - H 4 0.73 5.13 0.055 8. CR ( 5)Al 1 / 9. LP*( 1)Al 1 1.33 2.65 0.053 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3Al) 1. BD ( 1)Al 1 - H 2 1.97492 -0.36938 33(g),34(g) 2. BD ( 1)Al 1 - H 3 1.97492 -0.36938 32(g),34(g) 3. BD ( 1)Al 1 - H 4 1.97492 -0.36938 32(g),33(g) 4. CR ( 1)Al 1 2.00000 -55.17860 5. CR ( 2)Al 1 1.99956 -4.91812 32(g),33(g),34(g) 6. CR ( 3)Al 1 1.99969 -2.67878 7. CR ( 4)Al 1 1.99969 -2.67878 8. CR ( 5)Al 1 1.99920 -2.69206 9(g) 9. LP*( 1)Al 1 0.00080 -0.04305 10. RY*( 1)Al 1 0.00003 0.65617 11. RY*( 2)Al 1 0.00000 0.18774 12. RY*( 3)Al 1 0.00000 0.18774 13. RY*( 4)Al 1 0.00000 0.13486 14. RY*( 5)Al 1 0.00000 0.16858 15. RY*( 6)Al 1 0.00000 0.82742 16. RY*( 7)Al 1 0.00000 0.50781 17. RY*( 8)Al 1 0.00000 0.50781 18. RY*( 9)Al 1 0.00000 0.82742 19. RY*( 10)Al 1 0.00000 2.06257 20. RY*( 1) H 2 0.00018 0.86243 21. RY*( 2) H 2 0.00001 2.11817 22. RY*( 3) H 2 0.00000 2.51282 23. RY*( 4) H 2 0.00000 2.09861 24. RY*( 1) H 3 0.00018 0.86243 25. RY*( 2) H 3 0.00001 2.41417 26. RY*( 3) H 3 0.00001 2.21682 27. RY*( 4) H 3 0.00000 2.09861 28. RY*( 1) H 4 0.00018 0.86243 29. RY*( 2) H 4 0.00001 2.41417 30. RY*( 3) H 4 0.00001 2.21682 31. RY*( 4) H 4 0.00000 2.09861 32. BD*( 1)Al 1 - H 2 0.02522 0.21576 33. BD*( 1)Al 1 - H 3 0.02522 0.21576 34. BD*( 1)Al 1 - H 4 0.02522 0.21576 ------------------------------- Total Lewis 15.92293 ( 99.5183%) Valence non-Lewis 0.07647 ( 0.4779%) Rydberg non-Lewis 0.00061 ( 0.0038%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.010466676 0.000000000 3 1 -0.009064407 -0.005233338 0.000000000 4 1 0.009064407 -0.005233338 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010466676 RMS 0.005233338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010466676 RMS 0.006852048 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14842 R2 0.00000 0.14842 R3 0.00000 0.00000 0.14842 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.01163 ITU= 0 Eigenvalues --- 0.01163 0.14842 0.14842 0.14842 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-2.18222281D-03 EMin= 1.16314443D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04549664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92908 0.01047 0.00000 0.06950 0.06950 2.99857 R2 2.92908 0.01047 0.00000 0.06950 0.06950 2.99857 R3 2.92908 0.01047 0.00000 0.06950 0.06950 2.99857 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010467 0.000450 NO RMS Force 0.006852 0.000300 NO Maximum Displacement 0.069497 0.001800 NO RMS Displacement 0.045497 0.001200 NO Predicted change in Energy=-1.106918D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.586776 0.000000 3 1 0 -1.374189 -0.793388 0.000000 4 1 0 1.374189 -0.793388 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 H 1.586776 0.000000 3 H 1.586776 2.748377 0.000000 4 H 1.586776 2.748377 2.748377 0.000000 Stoichiometry AlH3 Framework group D3H[O(Al),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.586776 0.000000 3 1 0 1.374189 -0.793388 0.000000 4 1 0 -1.374189 -0.793388 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 132.7728709 132.7728709 66.3864355 Standard basis: 6-31G(d,p) (6D, 7F) There are 17 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 13.5838126778 Hartrees. NAtoms= 4 NActive= 4 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= 34 RedAO= T EigKep= 2.07D-02 NBF= 17 2 9 6 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 9 6 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Introduction to Molecular Modelling 2\alcl3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A1') (A2") (E') (E') (A1') (E') (E') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=1064878. 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) = -244.206937470 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000000000 2 1 0.000000000 -0.000116769 0.000000000 3 1 0.000101125 0.000058385 0.000000000 4 1 -0.000101125 0.000058385 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116769 RMS 0.000058385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116769 RMS 0.000076444 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.05D-03 DEPred=-1.11D-03 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 5.0454D-01 3.6112D-01 Trust test= 9.51D-01 RLast= 1.20D-01 DXMaxT set to 3.61D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14971 R2 0.00129 0.14971 R3 0.00129 0.00129 0.14971 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.01163 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01163 0.14842 0.14842 0.15229 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda= 0.00000000D+00 EMin= 1.16314443D-02 Quartic linear search produced a step of -0.01187. Iteration 1 RMS(Cart)= 0.00053983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.91D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99857 -0.00012 -0.00082 0.00000 -0.00082 2.99775 R2 2.99857 -0.00012 -0.00082 0.00000 -0.00082 2.99775 R3 2.99857 -0.00012 -0.00082 0.00000 -0.00082 2.99775 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.000825 0.001800 YES RMS Displacement 0.000540 0.001200 YES Predicted change in Energy=-1.335404D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5868 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.5868 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.5868 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.586776 0.000000 3 1 0 -1.374189 -0.793388 0.000000 4 1 0 1.374189 -0.793388 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 H 1.586776 0.000000 3 H 1.586776 2.748377 0.000000 4 H 1.586776 2.748377 2.748377 0.000000 Stoichiometry AlH3 Framework group D3H[O(Al),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.586776 0.000000 3 1 0 1.374189 -0.793388 0.000000 4 1 0 -1.374189 -0.793388 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 132.7728709 132.7728709 66.3864355 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (A2") (E') (E') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -56.05087 -4.14109 -2.69944 -2.69058 -2.69058 Alpha occ. eigenvalues -- -0.42269 -0.30635 -0.30635 Alpha virt. eigenvalues -- -0.07118 0.05899 0.06672 0.06672 0.10951 Alpha virt. eigenvalues -- 0.19421 0.19907 0.19907 0.45392 0.45392 Alpha virt. eigenvalues -- 0.57455 0.58463 0.58463 0.95662 1.05711 Alpha virt. eigenvalues -- 1.05711 2.01295 2.05437 2.08894 2.14252 Alpha virt. eigenvalues -- 2.14252 2.19362 2.19362 2.51959 2.67569 Alpha virt. eigenvalues -- 2.67569 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (A2")--O (E')--O (E')--O Eigenvalues -- -56.05087 -4.14109 -2.69944 -2.69058 -2.69058 1 1 Al 1S 0.99683 -0.26160 0.00000 0.00000 0.00000 2 2S 0.01260 1.02324 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.99250 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99250 5 2PZ 0.00000 0.00000 0.99256 0.00000 0.00000 6 3S -0.02618 0.07180 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.03070 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.03070 9 3PZ 0.00000 0.00000 0.03039 0.00000 0.00000 10 4S 0.00363 -0.01278 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00639 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00639 13 4PZ 0.00000 0.00000 -0.00929 0.00000 0.00000 14 5XX 0.00924 -0.01927 0.00000 0.00000 -0.00101 15 5YY 0.00924 -0.01927 0.00000 0.00000 0.00101 16 5ZZ 0.00930 -0.01878 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.00117 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 -0.00007 0.00034 0.00000 0.00000 0.00138 21 2S 0.00037 -0.00110 0.00000 0.00000 -0.00340 22 3PX 0.00000 0.00000 0.00000 -0.00015 0.00000 23 3PY 0.00016 -0.00077 0.00000 0.00000 -0.00158 24 3PZ 0.00000 0.00000 -0.00015 0.00000 0.00000 25 3 H 1S -0.00007 0.00034 0.00000 0.00119 -0.00069 26 2S 0.00037 -0.00110 0.00000 -0.00295 0.00170 27 3PX 0.00014 -0.00067 0.00000 -0.00122 0.00062 28 3PY -0.00008 0.00039 0.00000 0.00062 -0.00051 29 3PZ 0.00000 0.00000 -0.00015 0.00000 0.00000 30 4 H 1S -0.00007 0.00034 0.00000 -0.00119 -0.00069 31 2S 0.00037 -0.00110 0.00000 0.00295 0.00170 32 3PX -0.00014 0.00067 0.00000 -0.00122 -0.00062 33 3PY -0.00008 0.00039 0.00000 -0.00062 -0.00051 34 3PZ 0.00000 0.00000 -0.00015 0.00000 0.00000 6 7 8 9 10 (A1')--O (E')--O (E')--O (A2")--V (A1')--V Eigenvalues -- -0.42269 -0.30635 -0.30635 -0.07118 0.05899 1 1 Al 1S 0.05139 0.00000 0.00000 0.00000 0.02992 2 2S -0.25143 0.00000 0.00000 0.00000 -0.14598 3 2PX 0.00000 -0.15562 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.15562 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.18620 0.00000 6 3S 0.56620 0.00000 0.00000 0.00000 0.40051 7 3PX 0.00000 0.35153 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.35153 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.51126 0.00000 10 4S 0.12755 0.00000 0.00000 0.00000 1.39676 11 4PX 0.00000 0.08543 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.08543 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.59766 0.00000 14 5XX -0.00574 0.00000 -0.06393 0.00000 -0.06125 15 5YY -0.00574 0.00000 0.06393 0.00000 -0.06125 16 5ZZ -0.05104 0.00000 0.00000 0.00000 0.15138 17 5XY 0.00000 -0.07382 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 0.15385 0.00000 0.27880 0.00000 -0.15810 21 2S 0.13883 0.00000 0.32749 0.00000 -0.76896 22 3PX 0.00000 0.00311 0.00000 0.00000 0.00000 23 3PY -0.01033 0.00000 -0.00785 0.00000 -0.00135 24 3PZ 0.00000 0.00000 0.00000 0.01029 0.00000 25 3 H 1S 0.15385 0.24145 -0.13940 0.00000 -0.15810 26 2S 0.13883 0.28362 -0.16375 0.00000 -0.76896 27 3PX -0.00895 -0.00511 0.00474 0.00000 -0.00117 28 3PY 0.00517 0.00474 0.00037 0.00000 0.00067 29 3PZ 0.00000 0.00000 0.00000 0.01029 0.00000 30 4 H 1S 0.15385 -0.24145 -0.13940 0.00000 -0.15810 31 2S 0.13883 -0.28362 -0.16375 0.00000 -0.76896 32 3PX 0.00895 -0.00511 -0.00474 0.00000 0.00117 33 3PY 0.00517 -0.00474 0.00037 0.00000 0.00067 34 3PZ 0.00000 0.00000 0.00000 0.01029 0.00000 11 12 13 14 15 (E')--V (E')--V (A1')--V (A2")--V (E')--V Eigenvalues -- 0.06672 0.06672 0.10951 0.19421 0.19907 1 1 Al 1S 0.00000 0.00000 0.06187 0.00000 0.00000 2 2S 0.00000 0.00000 -0.09865 0.00000 0.00000 3 2PX -0.03740 0.00000 0.00000 0.00000 -0.28247 4 2PY 0.00000 -0.03740 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.26760 0.00000 6 3S 0.00000 0.00000 1.92172 0.00000 0.00000 7 3PX 0.15573 0.00000 0.00000 0.00000 1.43571 8 3PY 0.00000 0.15573 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 1.28719 0.00000 10 4S 0.00000 0.00000 -1.77696 0.00000 0.00000 11 4PX 1.36101 0.00000 0.00000 0.00000 -0.66502 12 4PY 0.00000 1.36101 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -1.20523 0.00000 14 5XX 0.00000 0.10868 -0.08533 0.00000 0.00000 15 5YY 0.00000 -0.10868 -0.08533 0.00000 0.00000 16 5ZZ 0.00000 0.00000 -0.05622 0.00000 0.00000 17 5XY 0.12550 0.00000 0.00000 0.00000 0.10151 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 0.00000 -0.12004 -0.01575 0.00000 0.00000 21 2S 0.00000 -0.88073 -0.00259 0.00000 0.00000 22 3PX 0.01700 0.00000 0.00000 0.00000 0.01905 23 3PY 0.00000 0.00445 -0.01502 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00689 0.00000 25 3 H 1S -0.10396 0.06002 -0.01575 0.00000 -0.01428 26 2S -0.76274 0.44037 -0.00259 0.00000 -0.50049 27 3PX 0.00759 0.00543 -0.01301 0.00000 -0.00805 28 3PY 0.00543 0.01386 0.00751 0.00000 0.01565 29 3PZ 0.00000 0.00000 0.00000 0.00689 0.00000 30 4 H 1S 0.10396 0.06002 -0.01575 0.00000 0.01428 31 2S 0.76274 0.44037 -0.00259 0.00000 0.50049 32 3PX 0.00759 -0.00543 0.01301 0.00000 -0.00805 33 3PY -0.00543 0.01386 0.00751 0.00000 -0.01565 34 3PZ 0.00000 0.00000 0.00000 0.00689 0.00000 16 17 18 19 20 (E')--V (E")--V (E")--V (A1')--V (E')--V Eigenvalues -- 0.19907 0.45392 0.45392 0.57455 0.58463 1 1 Al 1S 0.00000 0.00000 0.00000 0.00316 0.00000 2 2S 0.00000 0.00000 0.00000 -0.00163 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.03747 4 2PY -0.28247 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.03706 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.45396 8 3PY 1.43571 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 1.13683 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.79295 12 4PY -0.66502 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.08791 0.00000 0.00000 0.60281 0.00000 15 5YY -0.08791 0.00000 0.00000 0.60281 0.00000 16 5ZZ 0.00000 0.00000 0.00000 -0.99895 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 1.04859 18 5XZ 0.00000 0.98389 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.98389 0.00000 0.00000 20 2 H 1S -0.01649 0.00000 0.00000 0.08168 0.00000 21 2S -0.57792 0.00000 0.00000 -0.80742 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.03554 23 3PY -0.01708 0.00000 0.00000 -0.00534 0.00000 24 3PZ 0.00000 0.00000 0.05275 0.00000 0.00000 25 3 H 1S 0.00824 0.00000 0.00000 0.08168 -0.19905 26 2S 0.28896 0.00000 0.00000 -0.80742 1.20229 27 3PX 0.01565 0.00000 0.00000 -0.00462 0.01664 28 3PY 0.01002 0.00000 0.00000 0.00267 0.01091 29 3PZ 0.00000 0.04568 -0.02637 0.00000 0.00000 30 4 H 1S 0.00824 0.00000 0.00000 0.08168 0.19905 31 2S 0.28896 0.00000 0.00000 -0.80742 -1.20229 32 3PX -0.01565 0.00000 0.00000 0.00462 0.01664 33 3PY 0.01002 0.00000 0.00000 0.00267 -0.01091 34 3PZ 0.00000 -0.04568 -0.02637 0.00000 0.00000 21 22 23 24 25 (E')--V (A1')--V (E')--V (E')--V (A2')--V Eigenvalues -- 0.58463 0.95662 1.05711 1.05711 2.01295 1 1 Al 1S 0.00000 -0.02263 0.00000 0.00000 0.00000 2 2S 0.00000 0.14152 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.10630 0.00000 0.00000 4 2PY 0.03747 0.00000 0.00000 0.10630 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.42187 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.26380 0.00000 0.00000 8 3PY -0.45396 0.00000 0.00000 -0.26380 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 1.08145 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.46998 0.00000 0.00000 12 4PY -0.79295 0.00000 0.00000 0.46998 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.90811 0.02266 0.00000 0.36959 0.00000 15 5YY -0.90811 0.02266 0.00000 -0.36959 0.00000 16 5ZZ 0.00000 0.43579 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.42677 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 -0.22984 0.78972 0.00000 1.13101 0.00000 21 2S 1.38829 -0.99983 0.00000 -1.03712 0.00000 22 3PX 0.00000 0.00000 0.06873 0.00000 0.57735 23 3PY 0.01034 -0.01460 0.00000 0.03365 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.11492 0.78972 0.97948 -0.56550 0.00000 26 2S -0.69414 -0.99983 -0.89817 0.51856 0.00000 27 3PX 0.01091 -0.01264 0.04242 0.01519 -0.28868 28 3PY 0.02924 0.00730 0.01519 0.05996 -0.50000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.11492 0.78972 -0.97948 -0.56550 0.00000 31 2S -0.69414 -0.99983 0.89817 0.51856 0.00000 32 3PX -0.01091 0.01264 0.04242 -0.01519 -0.28868 33 3PY 0.02924 0.00730 -0.01519 0.05996 0.50000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (A1')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.05437 2.08894 2.14252 2.14252 2.19362 1 1 Al 1S 0.13986 0.00000 0.00000 0.00000 0.00000 2 2S -0.55468 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.04075 5 2PZ 0.00000 0.04352 0.00000 0.00000 0.00000 6 3S 7.58193 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.25905 9 3PZ 0.00000 -0.18336 0.00000 0.00000 0.00000 10 4S -0.61353 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.10233 13 4PZ 0.00000 -0.02460 0.00000 0.00000 0.00000 14 5XX -3.01284 0.00000 0.00000 0.00000 -0.17914 15 5YY -3.01284 0.00000 0.00000 0.00000 0.17914 16 5ZZ -3.05871 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.28653 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.28653 0.00000 20 2 H 1S 0.16285 0.00000 0.00000 0.00000 -0.12873 21 2S -0.23773 0.00000 0.00000 0.00000 0.26290 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.05947 0.00000 0.00000 0.00000 -0.15088 24 3PZ 0.00000 0.58591 0.00000 0.83505 0.00000 25 3 H 1S 0.16285 0.00000 0.00000 0.00000 0.06436 26 2S -0.23773 0.00000 0.00000 0.00000 -0.13145 27 3PX 0.05150 0.00000 0.00000 0.00000 0.42320 28 3PY -0.02973 0.00000 0.00000 0.00000 0.58213 29 3PZ 0.00000 0.58591 0.72318 -0.41753 0.00000 30 4 H 1S 0.16285 0.00000 0.00000 0.00000 0.06436 31 2S -0.23773 0.00000 0.00000 0.00000 -0.13145 32 3PX -0.05150 0.00000 0.00000 0.00000 -0.42320 33 3PY -0.02973 0.00000 0.00000 0.00000 0.58213 34 3PZ 0.00000 0.58591 -0.72318 -0.41753 0.00000 31 32 33 34 (E')--V (A1')--V (E')--V (E')--V Eigenvalues -- 2.19362 2.51959 2.67569 2.67569 1 1 Al 1S 0.00000 0.02335 0.00000 0.00000 2 2S 0.00000 -0.12934 0.00000 0.00000 3 2PX 0.04075 0.00000 -0.11268 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.11268 5 2PZ 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.87384 0.00000 0.00000 7 3PX -0.25905 0.00000 0.84940 0.00000 8 3PY 0.00000 0.00000 0.00000 0.84940 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 -0.47788 0.00000 0.00000 11 4PX -0.10233 0.00000 0.03383 0.00000 12 4PY 0.00000 0.00000 0.00000 0.03383 13 4PZ 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 -1.27691 0.00000 -0.58078 15 5YY 0.00000 -1.27691 0.00000 0.58078 16 5ZZ 0.00000 -0.63793 0.00000 0.00000 17 5XY -0.20685 0.00000 -0.67063 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.01108 0.00000 -0.15876 21 2S 0.00000 0.40734 0.00000 -0.60617 22 3PX 0.82647 0.00000 0.15960 0.00000 23 3PY 0.00000 -0.67130 0.00000 0.96321 24 3PZ 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.11148 0.01108 -0.13749 0.07938 26 2S 0.22768 0.40734 -0.52496 0.30309 27 3PX 0.09346 -0.58136 0.76230 -0.34797 28 3PY 0.42320 0.33565 -0.34797 0.36050 29 3PZ 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.11148 0.01108 0.13749 0.07938 31 2S -0.22768 0.40734 0.52496 0.30309 32 3PX 0.09346 0.58136 0.76230 0.34797 33 3PY -0.42320 0.33565 0.34797 0.36050 34 3PZ 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Al 1S 2.12948 2 2S -0.53608 2.22081 3 2PX 0.00000 0.00000 2.01856 4 2PY 0.00000 0.00000 0.00000 2.01856 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.97034 6 3S -0.03157 -0.13845 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.04847 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.04847 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06034 10 4S 0.02704 -0.09021 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.03926 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.03926 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01844 14 5XX 0.02790 -0.03632 0.00000 0.01789 0.00000 15 5YY 0.02790 -0.03632 0.00000 -0.01789 0.00000 16 5ZZ 0.02313 -0.01254 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.02065 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 0.01549 -0.07667 0.00000 -0.08404 0.00000 21 2S 0.01559 -0.07206 0.00000 -0.10869 0.00000 22 3PX 0.00000 0.00000 -0.00126 0.00000 0.00000 23 3PY -0.00034 0.00362 0.00000 -0.00070 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00030 25 3 H 1S 0.01549 -0.07667 -0.07278 0.04202 0.00000 26 2S 0.01559 -0.07206 -0.09413 0.05434 0.00000 27 3PX -0.00030 0.00314 -0.00084 -0.00024 0.00000 28 3PY 0.00017 -0.00181 -0.00024 -0.00112 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00030 30 4 H 1S 0.01549 -0.07667 0.07278 0.04202 0.00000 31 2S 0.01559 -0.07206 0.09413 0.05434 0.00000 32 3PX 0.00030 -0.00314 -0.00084 0.00024 0.00000 33 3PY 0.00017 -0.00181 0.00024 -0.00112 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00030 6 7 8 9 10 6 3S 0.65284 7 3PX 0.00000 0.24903 8 3PY 0.00000 0.00000 0.24903 9 3PZ 0.00000 0.00000 0.00000 0.00185 10 4S 0.14241 0.00000 0.00000 0.00000 0.03289 11 4PX 0.00000 0.05967 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.05967 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00056 0.00000 14 5XX -0.00975 0.00000 -0.04501 0.00000 -0.00090 15 5YY -0.00975 0.00000 0.04501 0.00000 -0.00090 16 5ZZ -0.06098 0.00000 0.00000 0.00000 -0.01247 17 5XY 0.00000 -0.05197 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 0.17427 0.00000 0.19610 0.00000 0.03924 21 2S 0.15703 0.00000 0.23004 0.00000 0.03545 22 3PX 0.00000 0.00217 0.00000 0.00000 0.00000 23 3PY -0.01182 0.00000 -0.00561 0.00000 -0.00261 24 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 25 3 H 1S 0.17427 0.16983 -0.09805 0.00000 0.03924 26 2S 0.15703 0.19922 -0.11502 0.00000 0.03545 27 3PX -0.01023 -0.00367 0.00337 0.00000 -0.00226 28 3PY 0.00591 0.00337 0.00023 0.00000 0.00131 29 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 30 4 H 1S 0.17427 -0.16983 -0.09805 0.00000 0.03924 31 2S 0.15703 -0.19922 -0.11502 0.00000 0.03545 32 3PX 0.01023 -0.00367 -0.00337 0.00000 0.00226 33 3PY 0.00591 -0.00337 0.00023 0.00000 0.00131 34 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 11 12 13 14 15 11 4PX 0.01468 12 4PY 0.00000 0.01468 13 4PZ 0.00000 0.00000 0.00017 14 5XX 0.00000 -0.01091 0.00000 0.00916 15 5YY 0.00000 0.01091 0.00000 -0.00720 0.00916 16 5ZZ 0.00000 0.00000 0.00000 0.00148 0.00148 17 5XY -0.01260 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 0.00000 0.04762 0.00000 -0.03743 0.03387 21 2S 0.00000 0.05600 0.00000 -0.04341 0.04032 22 3PX 0.00053 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00132 0.00000 0.00116 -0.00086 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.04124 -0.02381 0.00000 0.01604 -0.01961 26 2S 0.04850 -0.02800 0.00000 0.01939 -0.02248 27 3PX -0.00086 0.00080 0.00000 -0.00048 0.00074 28 3PY 0.00080 0.00007 0.00000 -0.00012 -0.00003 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.04124 -0.02381 0.00000 0.01604 -0.01961 31 2S -0.04850 -0.02800 0.00000 0.01939 -0.02248 32 3PX -0.00086 -0.00080 0.00000 0.00048 -0.00074 33 3PY -0.00080 0.00007 0.00000 -0.00012 -0.00003 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00609 17 5XY 0.00000 0.01090 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.01572 0.00000 0.00000 0.00000 0.20280 21 2S -0.01412 0.00000 0.00000 0.00000 0.22532 22 3PX 0.00000 -0.00046 0.00000 0.00000 0.00000 23 3PY 0.00109 0.00000 0.00000 0.00000 -0.00756 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.01572 -0.03565 0.00000 0.00000 -0.03039 26 2S -0.01412 -0.04187 0.00000 0.00000 -0.04858 27 3PX 0.00094 0.00076 0.00000 0.00000 -0.00011 28 3PY -0.00054 -0.00070 0.00000 0.00000 0.00179 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.01572 0.03565 0.00000 0.00000 -0.03039 31 2S -0.01412 0.04187 0.00000 0.00000 -0.04858 32 3PX -0.00094 0.00076 0.00000 0.00000 0.00011 33 3PY -0.00054 0.00070 0.00000 0.00000 0.00179 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.25307 22 3PX 0.00000 0.00002 23 3PY -0.00799 0.00000 0.00034 24 3PZ 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.04858 0.00150 -0.00099 0.00000 0.20280 26 2S -0.06871 0.00176 -0.00030 0.00000 0.22532 27 3PX 0.00062 -0.00003 0.00011 0.00000 -0.00655 28 3PY 0.00168 0.00003 -0.00011 0.00000 0.00378 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.04858 -0.00150 -0.00099 0.00000 -0.03039 31 2S -0.06871 -0.00176 -0.00030 0.00000 -0.04858 32 3PX -0.00062 -0.00003 -0.00011 0.00000 0.00161 33 3PY 0.00168 -0.00003 -0.00011 0.00000 -0.00080 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.25307 27 3PX -0.00692 0.00026 28 3PY 0.00400 -0.00014 0.00010 29 3PZ 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.04858 -0.00161 -0.00080 0.00000 0.20280 31 2S -0.06871 -0.00114 -0.00138 0.00000 0.22532 32 3PX 0.00114 -0.00015 0.00004 0.00000 0.00655 33 3PY -0.00138 -0.00004 0.00001 0.00000 0.00378 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 2S 0.25307 32 3PX 0.00692 0.00026 33 3PY 0.00400 0.00014 0.00010 34 3PZ 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Al 1S 2.12948 2 2S -0.13187 2.22081 3 2PX 0.00000 0.00000 2.01856 4 2PY 0.00000 0.00000 0.00000 2.01856 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.97034 6 3S -0.00016 -0.03633 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.01235 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.01235 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.01537 10 4S 0.00069 -0.02015 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00251 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00251 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00118 14 5XX 0.00005 -0.00501 0.00000 0.00000 0.00000 15 5YY 0.00005 -0.00501 0.00000 0.00000 0.00000 16 5ZZ 0.00004 -0.00173 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 -0.00108 0.00000 -0.00190 0.00000 21 2S 0.00021 -0.00878 0.00000 -0.00721 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00005 0.00000 0.00002 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.00001 -0.00108 -0.00142 -0.00047 0.00000 26 2S 0.00021 -0.00878 -0.00540 -0.00180 0.00000 27 3PX 0.00000 -0.00004 0.00002 0.00000 0.00000 28 3PY 0.00000 -0.00001 0.00000 0.00001 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.00001 -0.00108 -0.00142 -0.00047 0.00000 31 2S 0.00021 -0.00878 -0.00540 -0.00180 0.00000 32 3PX 0.00000 -0.00004 0.00002 0.00000 0.00000 33 3PY 0.00000 -0.00001 0.00000 0.00001 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.65284 7 3PX 0.00000 0.24903 8 3PY 0.00000 0.00000 0.24903 9 3PZ 0.00000 0.00000 0.00000 0.00185 10 4S 0.11929 0.00000 0.00000 0.00000 0.03289 11 4PX 0.00000 0.03939 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.03939 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00037 0.00000 14 5XX -0.00715 0.00000 0.00000 0.00000 -0.00053 15 5YY -0.00715 0.00000 0.00000 0.00000 -0.00053 16 5ZZ -0.04472 0.00000 0.00000 0.00000 -0.00730 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 0.03803 0.00000 0.07293 0.00000 0.00890 21 2S 0.07846 0.00000 0.12672 0.00000 0.01995 22 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 23 3PY 0.00155 0.00000 0.00101 0.00000 0.00014 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.03803 0.05470 0.01823 0.00000 0.00890 26 2S 0.07846 0.09504 0.03168 0.00000 0.01995 27 3PX 0.00117 0.00041 0.00040 0.00000 0.00010 28 3PY 0.00039 0.00040 0.00001 0.00000 0.00003 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.03803 0.05470 0.01823 0.00000 0.00890 31 2S 0.07846 0.09504 0.03168 0.00000 0.01995 32 3PX 0.00117 0.00041 0.00040 0.00000 0.00010 33 3PY 0.00039 0.00040 0.00001 0.00000 0.00003 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4PX 0.01468 12 4PY 0.00000 0.01468 13 4PZ 0.00000 0.00000 0.00017 14 5XX 0.00000 0.00000 0.00000 0.00916 15 5YY 0.00000 0.00000 0.00000 -0.00240 0.00916 16 5ZZ 0.00000 0.00000 0.00000 0.00049 0.00049 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 0.00000 0.01414 0.00000 -0.00160 0.01382 21 2S 0.00000 0.03315 0.00000 -0.01161 0.02116 22 3PX 0.00004 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00004 0.00025 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.01061 0.00354 0.00000 0.00508 -0.00263 26 2S 0.02486 0.00829 0.00000 0.00893 -0.00746 27 3PX -0.00002 0.00002 0.00000 0.00007 -0.00009 28 3PY 0.00002 0.00000 0.00000 -0.00002 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.01061 0.00354 0.00000 0.00508 -0.00263 31 2S 0.02486 0.00829 0.00000 0.00893 -0.00746 32 3PX -0.00002 0.00002 0.00000 0.00007 -0.00009 33 3PY 0.00002 0.00000 0.00000 -0.00002 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00609 17 5XY 0.00000 0.01090 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.00067 0.00000 0.00000 0.00000 0.20280 21 2S -0.00378 0.00000 0.00000 0.00000 0.14832 22 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 23 3PY -0.00003 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.00067 0.00976 0.00000 0.00000 0.00000 26 2S -0.00378 0.00808 0.00000 0.00000 -0.00094 27 3PX -0.00002 0.00016 0.00000 0.00000 0.00000 28 3PY -0.00001 0.00001 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00067 0.00976 0.00000 0.00000 0.00000 31 2S -0.00378 0.00808 0.00000 0.00000 -0.00094 32 3PX -0.00002 0.00016 0.00000 0.00000 0.00000 33 3PY -0.00001 0.00001 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.25307 22 3PX 0.00000 0.00002 23 3PY 0.00000 0.00000 0.00034 24 3PZ 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.00094 0.00000 0.00000 0.00000 0.20280 26 2S -0.00780 0.00002 0.00000 0.00000 0.14832 27 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00094 0.00000 0.00000 0.00000 0.00000 31 2S -0.00780 0.00002 0.00000 0.00000 -0.00094 32 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.25307 27 3PX 0.00000 0.00026 28 3PY 0.00000 0.00000 0.00010 29 3PZ 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00094 0.00000 0.00000 0.00000 0.20280 31 2S -0.00780 0.00002 0.00000 0.00000 0.14832 32 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 2S 0.25307 32 3PX 0.00000 0.00026 33 3PY 0.00000 0.00000 0.00010 34 3PZ 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 Al 1S 1.99892 2 2S 1.99100 3 2PX 1.99007 4 2PY 1.99007 5 2PZ 1.98453 6 3S 1.03074 7 3PX 0.57738 8 3PY 0.57738 9 3PZ 0.01685 10 4S 0.21131 11 4PX 0.12255 12 4PY 0.12255 13 4PZ -0.00138 14 5XX 0.00947 15 5YY 0.00947 16 5ZZ -0.06010 17 5XY 0.04686 18 5XZ 0.00000 19 5YZ 0.00000 20 2 H 1S 0.49181 21 2S 0.63223 22 3PX 0.00021 23 3PY 0.00320 24 3PZ 0.00000 25 3 H 1S 0.49181 26 2S 0.63223 27 3PX 0.00245 28 3PY 0.00096 29 3PZ 0.00000 30 4 H 1S 0.49181 31 2S 0.63223 32 3PX 0.00245 33 3PY 0.00096 34 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.436113 0.393848 0.393848 0.393848 2 H 0.393848 0.752887 -0.009644 -0.009644 3 H 0.393848 -0.009644 0.752887 -0.009644 4 H 0.393848 -0.009644 -0.009644 0.752887 Mulliken charges: 1 1 Al 0.382342 2 H -0.127447 3 H -0.127447 4 H -0.127447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.000000 Electronic spatial extent (au): = 62.3866 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= -17.9457 YY= -17.9457 ZZ= -11.7394 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0688 YY= -2.0688 ZZ= 4.1375 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.2189 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.2189 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.0099 YYYY= -59.0099 ZZZZ= -14.3408 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -19.6700 XXZZ= -12.0141 YYZZ= -12.0141 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.358381267779D+01 E-N=-6.088416479357D+02 KE= 2.432410757219D+02 Symmetry A1 KE= 2.025930472217D+02 Symmetry A2 KE=-1.415592428191D-23 Symmetry B1 KE= 2.101755911555D+01 Symmetry B2 KE= 1.963046938471D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -56.050867 79.153513 2 (A1')--O -4.141085 10.771913 3 (A2")--O -2.699435 9.815235 4 (E')--O -2.690584 9.813824 5 (E')--O -2.690584 9.813824 6 (A1')--O -0.422694 0.862318 7 (E')--O -0.306349 0.694956 8 (E')--O -0.306349 0.694956 9 (A2")--V -0.071179 0.560296 10 (A1')--V 0.058995 0.763306 11 (E')--V 0.066723 0.344561 12 (E')--V 0.066723 0.344561 13 (A1')--V 0.109511 0.946377 14 (A2")--V 0.194209 1.131226 15 (E')--V 0.199073 1.305611 16 (E')--V 0.199073 1.305611 17 (E")--V 0.453916 1.129974 18 (E")--V 0.453916 1.129974 19 (A1')--V 0.574554 1.194107 20 (E')--V 0.584626 1.201137 21 (E')--V 0.584626 1.201137 22 (A1')--V 0.956615 2.200733 23 (E')--V 1.057111 2.352203 24 (E')--V 1.057111 2.352203 25 (A2')--V 2.012950 2.750087 26 (A1')--V 2.054369 5.975258 27 (A2")--V 2.088938 2.843890 28 (E")--V 2.142524 2.889856 29 (E")--V 2.142524 2.889856 30 (E')--V 2.193617 2.955037 31 (E')--V 2.193617 2.955037 32 (A1')--V 2.519592 3.395239 33 (E')--V 2.675686 3.602862 34 (E')--V 2.675686 3.602862 Total kinetic energy from orbitals= 2.432410757219D+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 Analyzing the SCF density Job title: Title Card Required Storage needed: 3724 in NPA, 4761 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.23014 2 Al 1 S Cor( 2S) 1.99959 -4.88897 3 Al 1 S Val( 3S) 0.93601 -0.17309 4 Al 1 S Ryd( 4S) 0.00000 0.13076 5 Al 1 S Ryd( 5S) 0.00000 2.06837 6 Al 1 px Cor( 2p) 1.99972 -2.68559 7 Al 1 px Val( 3p) 0.45640 0.08762 8 Al 1 px Ryd( 4p) 0.00000 0.18078 9 Al 1 py Cor( 2p) 1.99972 -2.68559 10 Al 1 py Val( 3p) 0.45640 0.08762 11 Al 1 py Ryd( 4p) 0.00000 0.18078 12 Al 1 pz Cor( 2p) 1.99929 -2.69850 13 Al 1 pz Val( 3p) 0.00071 -0.04466 14 Al 1 pz Ryd( 4p) 0.00000 0.16767 15 Al 1 dxy Ryd( 3d) 0.00775 0.82573 16 Al 1 dxz Ryd( 3d) 0.00000 0.50222 17 Al 1 dyz Ryd( 3d) 0.00000 0.50222 18 Al 1 dx2y2 Ryd( 3d) 0.00775 0.82573 19 Al 1 dz2 Ryd( 3d) 0.00178 0.64973 20 H 2 S Val( 1S) 1.37712 -0.19092 21 H 2 S Ryd( 2S) 0.00018 0.87157 22 H 2 px Ryd( 2p) 0.00001 2.11001 23 H 2 py Ryd( 2p) 0.00099 2.49534 24 H 2 pz Ryd( 2p) 0.00000 2.09215 25 H 3 S Val( 1S) 1.37712 -0.19092 26 H 3 S Ryd( 2S) 0.00018 0.87157 27 H 3 px Ryd( 2p) 0.00074 2.39901 28 H 3 py Ryd( 2p) 0.00025 2.20634 29 H 3 pz Ryd( 2p) 0.00000 2.09215 30 H 4 S Val( 1S) 1.37712 -0.19092 31 H 4 S Ryd( 2S) 0.00018 0.87157 32 H 4 px Ryd( 2p) 0.00074 2.39901 33 H 4 py Ryd( 2p) 0.00025 2.20634 34 H 4 pz Ryd( 2p) 0.00000 2.09215 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 1.13489 9.99832 1.84951 0.01728 11.86511 H 2 -0.37830 0.00000 1.37712 0.00117 1.37830 H 3 -0.37830 0.00000 1.37712 0.00117 1.37830 H 4 -0.37830 0.00000 1.37712 0.00117 1.37830 ======================================================================= * Total * 0.00000 9.99832 5.98088 0.02080 16.00000 Natural Population -------------------------------------------------------- Core 9.99832 ( 99.9832% of 10) Valence 5.98088 ( 99.6813% of 6) Natural Minimal Basis 15.97920 ( 99.8700% of 16) Natural Rydberg Basis 0.02080 ( 0.1300% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.94)3p( 0.91)3d( 0.02) H 2 1S( 1.38) H 3 1S( 1.38) H 4 1S( 1.38) 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 15.91433 0.08567 5 3 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99832 ( 99.983% of 10) Valence Lewis 5.91602 ( 98.600% of 6) ================== ============================ Total Lewis 15.91433 ( 99.465% of 16) ----------------------------------------------------- Valence non-Lewis 0.08507 ( 0.532% of 16) Rydberg non-Lewis 0.00060 ( 0.004% of 16) ================== ============================ Total non-Lewis 0.08567 ( 0.535% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97201) BD ( 1)Al 1 - H 2 ( 30.55%) 0.5527*Al 1 s( 33.27%)p 1.97( 65.55%)d 0.04( 1.18%) 0.0000 0.0000 0.5768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1055 -0.0249 ( 69.45%) 0.8334* H 2 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0007 0.0000 -0.0267 0.0000 2. (1.97201) BD ( 1)Al 1 - H 3 ( 30.55%) 0.5527*Al 1 s( 33.27%)p 1.97( 65.55%)d 0.04( 1.18%) 0.0000 0.0000 0.5768 0.0000 0.0000 0.0000 0.7012 0.0000 0.0000 -0.4048 0.0000 0.0000 0.0000 0.0000 -0.0914 0.0000 0.0000 0.0528 -0.0249 ( 69.45%) 0.8334* H 3 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0007 -0.0231 0.0133 0.0000 3. (1.97201) BD ( 1)Al 1 - H 4 ( 30.55%) 0.5527*Al 1 s( 33.27%)p 1.97( 65.55%)d 0.04( 1.18%) 0.0000 0.0000 0.5768 0.0000 0.0000 0.0000 -0.7012 0.0000 0.0000 -0.4048 0.0000 0.0000 0.0000 0.0000 0.0914 0.0000 0.0000 0.0528 -0.0249 ( 69.45%) 0.8334* H 4 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0007 0.0231 0.0133 0.0000 4. (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 5. (1.99959) 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 6. (1.99972) 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 7. (1.99972) 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 8. (1.99929) 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 9. (0.00071) LP*( 1)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 1.0000 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00003) RY*( 1)Al 1 s( 0.19%)p 0.00( 0.00%)d99.99( 99.81%) 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(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( 1.67%)d58.88( 98.33%) 16. (0.00000) RY*( 7)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*( 8)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 9)Al 1 s( 0.00%)p 1.00( 1.67%)d58.88( 98.33%) 19. (0.00000) RY*(10)Al 1 s(100.00%) 20. (0.00018) RY*( 1) H 2 s( 99.90%)p 0.00( 0.10%) -0.0016 0.9995 0.0000 -0.0315 0.0000 21. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 3) H 2 s( 0.17%)p99.99( 99.83%) 23. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 24. (0.00018) RY*( 1) H 3 s( 99.90%)p 0.00( 0.10%) -0.0016 0.9995 -0.0273 0.0158 0.0000 25. (0.00000) RY*( 2) H 3 s( 0.13%)p99.99( 99.87%) 26. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 27. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 28. (0.00018) RY*( 1) H 4 s( 99.90%)p 0.00( 0.10%) -0.0016 0.9995 0.0273 0.0158 0.0000 29. (0.00000) RY*( 2) H 4 s( 0.13%)p99.99( 99.87%) 30. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 31. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 32. (0.02812) BD*( 1)Al 1 - H 2 ( 69.45%) 0.8334*Al 1 s( 33.27%)p 1.97( 65.55%)d 0.04( 1.18%) 0.0000 0.0000 0.5768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1055 -0.0249 ( 30.55%) -0.5527* H 2 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0007 0.0000 -0.0267 0.0000 33. (0.02812) BD*( 1)Al 1 - H 3 ( 69.45%) 0.8334*Al 1 s( 33.27%)p 1.97( 65.55%)d 0.04( 1.18%) 0.0000 0.0000 0.5768 0.0000 0.0000 0.0000 0.7012 0.0000 0.0000 -0.4048 0.0000 0.0000 0.0000 0.0000 -0.0914 0.0000 0.0000 0.0528 -0.0249 ( 30.55%) -0.5527* H 3 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0007 -0.0231 0.0133 0.0000 34. (0.02812) BD*( 1)Al 1 - H 4 ( 69.45%) 0.8334*Al 1 s( 33.27%)p 1.97( 65.55%)d 0.04( 1.18%) 0.0000 0.0000 0.5768 0.0000 0.0000 0.0000 -0.7012 0.0000 0.0000 -0.4048 0.0000 0.0000 0.0000 0.0000 0.0914 0.0000 0.0000 0.0528 -0.0249 ( 30.55%) -0.5527* H 4 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0007 0.0231 0.0133 0.0000 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 / 33. BD*( 1)Al 1 - H 3 5.40 0.56 0.049 1. BD ( 1)Al 1 - H 2 / 34. BD*( 1)Al 1 - H 4 5.40 0.56 0.049 2. BD ( 1)Al 1 - H 3 / 32. BD*( 1)Al 1 - H 2 5.40 0.56 0.049 2. BD ( 1)Al 1 - H 3 / 34. BD*( 1)Al 1 - H 4 5.40 0.56 0.049 3. BD ( 1)Al 1 - H 4 / 32. BD*( 1)Al 1 - H 2 5.40 0.56 0.049 3. BD ( 1)Al 1 - H 4 / 33. BD*( 1)Al 1 - H 3 5.40 0.56 0.049 5. CR ( 2)Al 1 / 32. BD*( 1)Al 1 - H 2 0.74 5.09 0.055 5. CR ( 2)Al 1 / 33. BD*( 1)Al 1 - H 3 0.74 5.09 0.055 5. CR ( 2)Al 1 / 34. BD*( 1)Al 1 - H 4 0.74 5.09 0.055 8. CR ( 5)Al 1 / 9. LP*( 1)Al 1 1.18 2.65 0.050 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3Al) 1. BD ( 1)Al 1 - H 2 1.97201 -0.36380 33(g),34(g) 2. BD ( 1)Al 1 - H 3 1.97201 -0.36380 32(g),34(g) 3. BD ( 1)Al 1 - H 4 1.97201 -0.36380 32(g),33(g) 4. CR ( 1)Al 1 2.00000 -55.23014 5. CR ( 2)Al 1 1.99959 -4.88893 32(g),33(g),34(g) 6. CR ( 3)Al 1 1.99972 -2.68559 7. CR ( 4)Al 1 1.99972 -2.68559 8. CR ( 5)Al 1 1.99929 -2.69850 9(g) 9. LP*( 1)Al 1 0.00071 -0.04593 10. RY*( 1)Al 1 0.00003 0.64460 11. RY*( 2)Al 1 0.00000 0.18077 12. RY*( 3)Al 1 0.00000 0.18077 13. RY*( 4)Al 1 0.00000 0.13076 14. RY*( 5)Al 1 0.00000 0.16895 15. RY*( 6)Al 1 0.00000 0.79442 16. RY*( 7)Al 1 0.00000 0.50222 17. RY*( 8)Al 1 0.00000 0.50222 18. RY*( 9)Al 1 0.00000 0.79442 19. RY*( 10)Al 1 0.00000 2.06837 20. RY*( 1) H 2 0.00018 0.87095 21. RY*( 2) H 2 0.00001 2.11001 22. RY*( 3) H 2 0.00000 2.49544 23. RY*( 4) H 2 0.00000 2.09215 24. RY*( 1) H 3 0.00018 0.87095 25. RY*( 2) H 3 0.00000 2.39910 26. RY*( 3) H 3 0.00001 2.20635 27. RY*( 4) H 3 0.00000 2.09215 28. RY*( 1) H 4 0.00018 0.87095 29. RY*( 2) H 4 0.00000 2.39910 30. RY*( 3) H 4 0.00001 2.20635 31. RY*( 4) H 4 0.00000 2.09215 32. BD*( 1)Al 1 - H 2 0.02812 0.19669 33. BD*( 1)Al 1 - H 3 0.02812 0.19669 34. BD*( 1)Al 1 - H 4 0.02812 0.19669 ------------------------------- Total Lewis 15.91433 ( 99.4646%) Valence non-Lewis 0.08507 ( 0.5317%) Rydberg non-Lewis 0.00060 ( 0.0037%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-115|FOpt|RB3LYP|6-31G(d,p)|Al1H3|HYT215|11- Mar-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||Title Card Required||0,1|Al,0.,0.,0.|H,-0. 0000000021,1.5867763682,0.|H,-1.3741886439,-0.7933881859,0.|H,1.374188 646,-0.7933881822,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-244.206 9375|RMSD=9.575e-009|RMSF=5.838e-005|Dipole=0.,0.,0.|Quadrupole=-1.538 0659,-1.5380659,3.0761319,0.,0.,0.|PG=D03H [O(Al1),3C2(H1)]||@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 11:22:00 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Introduction to Molecular Modelling 2\alcl3_optf_pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,0.,0.,0. H,0,-0.0000000021,1.5867763682,0. H,0,-1.3741886439,-0.7933881859,0. H,0,1.374188646,-0.7933881822,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5868 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5868 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5868 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.586776 0.000000 3 1 0 -1.374189 -0.793388 0.000000 4 1 0 1.374189 -0.793388 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 H 1.586776 0.000000 3 H 1.586776 2.748377 0.000000 4 H 1.586776 2.748377 2.748377 0.000000 Stoichiometry AlH3 Framework group D3H[O(Al),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.586776 0.000000 3 1 0 1.374189 -0.793388 0.000000 4 1 0 -1.374189 -0.793388 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 132.7728709 132.7728709 66.3864355 Standard basis: 6-31G(d,p) (6D, 7F) There are 17 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 13.5838126778 Hartrees. NAtoms= 4 NActive= 4 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= 34 RedAO= T EigKep= 2.07D-02 NBF= 17 2 9 6 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 9 6 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Introduction to Molecular Modelling 2\alcl3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A1') (A2") (E') (E') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') Keep R1 ints in memory in symmetry-blocked form, NReq=1064878. 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. SCF Done: E(RB3LYP) = -244.206937470 A.U. after 1 cycles NFock= 1 Conv=0.36D-09 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 34 NOA= 8 NOB= 8 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1040854. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.31D-15 1.11D-08 XBig12= 2.02D+01 3.31D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.31D-15 1.11D-08 XBig12= 1.75D-01 1.84D-01. 9 vectors produced by pass 2 Test12= 2.31D-15 1.11D-08 XBig12= 1.85D-04 5.82D-03. 9 vectors produced by pass 3 Test12= 2.31D-15 1.11D-08 XBig12= 4.74D-07 3.04D-04. 8 vectors produced by pass 4 Test12= 2.31D-15 1.11D-08 XBig12= 2.85D-10 7.09D-06. 3 vectors produced by pass 5 Test12= 2.31D-15 1.11D-08 XBig12= 3.40D-13 3.01D-07. InvSVY: IOpt=1 It= 1 EMax= 2.59D-16 Solved reduced A of dimension 47 with 9 vectors. Isotropic polarizability for W= 0.000000 23.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (A2") (E') (E') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -56.05087 -4.14109 -2.69944 -2.69058 -2.69058 Alpha occ. eigenvalues -- -0.42269 -0.30635 -0.30635 Alpha virt. eigenvalues -- -0.07118 0.05899 0.06672 0.06672 0.10951 Alpha virt. eigenvalues -- 0.19421 0.19907 0.19907 0.45392 0.45392 Alpha virt. eigenvalues -- 0.57455 0.58463 0.58463 0.95662 1.05711 Alpha virt. eigenvalues -- 1.05711 2.01295 2.05437 2.08894 2.14252 Alpha virt. eigenvalues -- 2.14252 2.19362 2.19362 2.51959 2.67569 Alpha virt. eigenvalues -- 2.67569 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (A2")--O (E')--O (E')--O Eigenvalues -- -56.05087 -4.14109 -2.69944 -2.69058 -2.69058 1 1 Al 1S 0.99683 -0.26160 0.00000 0.00000 0.00000 2 2S 0.01260 1.02324 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99250 4 2PY 0.00000 0.00000 0.00000 0.99250 0.00000 5 2PZ 0.00000 0.00000 0.99256 0.00000 0.00000 6 3S -0.02618 0.07180 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.03070 8 3PY 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.01572 0.03565 0.00000 0.00000 -0.03039 31 2S -0.01412 0.04187 0.00000 0.00000 -0.04858 32 3PX -0.00094 0.00076 0.00000 0.00000 0.00011 33 3PY -0.00054 0.00070 0.00000 0.00000 0.00179 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.25307 22 3PX 0.00000 0.00002 23 3PY -0.00799 0.00000 0.00034 24 3PZ 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.04858 0.00150 -0.00099 0.00000 0.20280 26 2S -0.06871 0.00176 -0.00030 0.00000 0.22532 27 3PX 0.00062 -0.00003 0.00011 0.00000 -0.00655 28 3PY 0.00168 0.00003 -0.00011 0.00000 0.00378 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.04858 -0.00150 -0.00099 0.00000 -0.03039 31 2S -0.06871 -0.00176 -0.00030 0.00000 -0.04858 32 3PX -0.00062 -0.00003 -0.00011 0.00000 0.00161 33 3PY 0.00168 -0.00003 -0.00011 0.00000 -0.00080 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.25307 27 3PX -0.00692 0.00026 28 3PY 0.00400 -0.00014 0.00010 29 3PZ 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.04858 -0.00161 -0.00080 0.00000 0.20280 31 2S -0.06871 -0.00114 -0.00138 0.00000 0.22532 32 3PX 0.00114 -0.00015 0.00004 0.00000 0.00655 33 3PY -0.00138 -0.00004 0.00001 0.00000 0.00378 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 2S 0.25307 32 3PX 0.00692 0.00026 33 3PY 0.00400 0.00014 0.00010 34 3PZ 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Al 1S 2.12948 2 2S -0.13187 2.22081 3 2PX 0.00000 0.00000 2.01856 4 2PY 0.00000 0.00000 0.00000 2.01856 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.97034 6 3S -0.00016 -0.03633 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.01235 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.01235 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.01537 10 4S 0.00069 -0.02015 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00251 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00251 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00118 14 5XX 0.00005 -0.00501 0.00000 0.00000 0.00000 15 5YY 0.00005 -0.00501 0.00000 0.00000 0.00000 16 5ZZ 0.00004 -0.00173 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 -0.00108 0.00000 -0.00190 0.00000 21 2S 0.00021 -0.00878 0.00000 -0.00721 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00005 0.00000 0.00002 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.00001 -0.00108 -0.00142 -0.00047 0.00000 26 2S 0.00021 -0.00878 -0.00540 -0.00180 0.00000 27 3PX 0.00000 -0.00004 0.00002 0.00000 0.00000 28 3PY 0.00000 -0.00001 0.00000 0.00001 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.00001 -0.00108 -0.00142 -0.00047 0.00000 31 2S 0.00021 -0.00878 -0.00540 -0.00180 0.00000 32 3PX 0.00000 -0.00004 0.00002 0.00000 0.00000 33 3PY 0.00000 -0.00001 0.00000 0.00001 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.65284 7 3PX 0.00000 0.24903 8 3PY 0.00000 0.00000 0.24903 9 3PZ 0.00000 0.00000 0.00000 0.00185 10 4S 0.11929 0.00000 0.00000 0.00000 0.03289 11 4PX 0.00000 0.03939 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.03939 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00037 0.00000 14 5XX -0.00715 0.00000 0.00000 0.00000 -0.00053 15 5YY -0.00715 0.00000 0.00000 0.00000 -0.00053 16 5ZZ -0.04472 0.00000 0.00000 0.00000 -0.00730 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 0.03803 0.00000 0.07293 0.00000 0.00890 21 2S 0.07846 0.00000 0.12672 0.00000 0.01995 22 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 23 3PY 0.00155 0.00000 0.00101 0.00000 0.00014 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.03803 0.05470 0.01823 0.00000 0.00890 26 2S 0.07846 0.09504 0.03168 0.00000 0.01995 27 3PX 0.00117 0.00041 0.00040 0.00000 0.00010 28 3PY 0.00039 0.00040 0.00001 0.00000 0.00003 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.03803 0.05470 0.01823 0.00000 0.00890 31 2S 0.07846 0.09504 0.03168 0.00000 0.01995 32 3PX 0.00117 0.00041 0.00040 0.00000 0.00010 33 3PY 0.00039 0.00040 0.00001 0.00000 0.00003 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4PX 0.01468 12 4PY 0.00000 0.01468 13 4PZ 0.00000 0.00000 0.00017 14 5XX 0.00000 0.00000 0.00000 0.00916 15 5YY 0.00000 0.00000 0.00000 -0.00240 0.00916 16 5ZZ 0.00000 0.00000 0.00000 0.00049 0.00049 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 0.00000 0.01414 0.00000 -0.00160 0.01382 21 2S 0.00000 0.03315 0.00000 -0.01161 0.02116 22 3PX 0.00004 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00004 0.00025 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.01061 0.00354 0.00000 0.00508 -0.00263 26 2S 0.02486 0.00829 0.00000 0.00893 -0.00746 27 3PX -0.00002 0.00002 0.00000 0.00007 -0.00009 28 3PY 0.00002 0.00000 0.00000 -0.00002 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.01061 0.00354 0.00000 0.00508 -0.00263 31 2S 0.02486 0.00829 0.00000 0.00893 -0.00746 32 3PX -0.00002 0.00002 0.00000 0.00007 -0.00009 33 3PY 0.00002 0.00000 0.00000 -0.00002 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00609 17 5XY 0.00000 0.01090 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.00067 0.00000 0.00000 0.00000 0.20280 21 2S -0.00378 0.00000 0.00000 0.00000 0.14832 22 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 23 3PY -0.00003 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.00067 0.00976 0.00000 0.00000 0.00000 26 2S -0.00378 0.00808 0.00000 0.00000 -0.00094 27 3PX -0.00002 0.00016 0.00000 0.00000 0.00000 28 3PY -0.00001 0.00001 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00067 0.00976 0.00000 0.00000 0.00000 31 2S -0.00378 0.00808 0.00000 0.00000 -0.00094 32 3PX -0.00002 0.00016 0.00000 0.00000 0.00000 33 3PY -0.00001 0.00001 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.25307 22 3PX 0.00000 0.00002 23 3PY 0.00000 0.00000 0.00034 24 3PZ 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.00094 0.00000 0.00000 0.00000 0.20280 26 2S -0.00780 0.00002 0.00000 0.00000 0.14832 27 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00094 0.00000 0.00000 0.00000 0.00000 31 2S -0.00780 0.00002 0.00000 0.00000 -0.00094 32 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.25307 27 3PX 0.00000 0.00026 28 3PY 0.00000 0.00000 0.00010 29 3PZ 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00094 0.00000 0.00000 0.00000 0.20280 31 2S -0.00780 0.00002 0.00000 0.00000 0.14832 32 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 2S 0.25307 32 3PX 0.00000 0.00026 33 3PY 0.00000 0.00000 0.00010 34 3PZ 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 Al 1S 1.99892 2 2S 1.99100 3 2PX 1.99007 4 2PY 1.99007 5 2PZ 1.98453 6 3S 1.03074 7 3PX 0.57738 8 3PY 0.57738 9 3PZ 0.01685 10 4S 0.21131 11 4PX 0.12255 12 4PY 0.12255 13 4PZ -0.00138 14 5XX 0.00947 15 5YY 0.00947 16 5ZZ -0.06010 17 5XY 0.04686 18 5XZ 0.00000 19 5YZ 0.00000 20 2 H 1S 0.49181 21 2S 0.63223 22 3PX 0.00021 23 3PY 0.00320 24 3PZ 0.00000 25 3 H 1S 0.49181 26 2S 0.63223 27 3PX 0.00245 28 3PY 0.00096 29 3PZ 0.00000 30 4 H 1S 0.49181 31 2S 0.63223 32 3PX 0.00245 33 3PY 0.00096 34 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.436113 0.393848 0.393848 0.393848 2 H 0.393848 0.752887 -0.009644 -0.009644 3 H 0.393848 -0.009644 0.752887 -0.009644 4 H 0.393848 -0.009644 -0.009644 0.752887 Mulliken charges: 1 1 Al 0.382342 2 H -0.127447 3 H -0.127447 4 H -0.127447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.000000 APT charges: 1 1 Al 1.085149 2 H -0.361708 3 H -0.361714 4 H -0.361714 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 Al 0.000012 Electronic spatial extent (au): = 62.3866 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= -17.9457 YY= -17.9457 ZZ= -11.7394 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0688 YY= -2.0688 ZZ= 4.1375 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.2189 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.2189 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.0099 YYYY= -59.0099 ZZZZ= -14.3408 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -19.6700 XXZZ= -12.0141 YYZZ= -12.0141 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.358381267779D+01 E-N=-6.088416479672D+02 KE= 2.432410757397D+02 Symmetry A1 KE= 2.025930472368D+02 Symmetry A2 KE=-1.415592428248D-23 Symmetry B1 KE= 2.101755911600D+01 Symmetry B2 KE= 1.963046938686D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -56.050867 79.153513 2 (A1')--O -4.141085 10.771913 3 (A2")--O -2.699435 9.815235 4 (E')--O -2.690584 9.813824 5 (E')--O -2.690584 9.813824 6 (A1')--O -0.422694 0.862318 7 (E')--O -0.306349 0.694956 8 (E')--O -0.306349 0.694956 9 (A2")--V -0.071179 0.560296 10 (A1')--V 0.058995 0.763306 11 (E')--V 0.066723 0.344561 12 (E')--V 0.066723 0.344561 13 (A1')--V 0.109511 0.946377 14 (A2")--V 0.194209 1.131226 15 (E')--V 0.199073 1.305611 16 (E')--V 0.199073 1.305611 17 (E")--V 0.453916 1.129974 18 (E")--V 0.453916 1.129974 19 (A1')--V 0.574554 1.194107 20 (E')--V 0.584626 1.201137 21 (E')--V 0.584626 1.201137 22 (A1')--V 0.956615 2.200733 23 (E')--V 1.057111 2.352203 24 (E')--V 1.057111 2.352203 25 (A2')--V 2.012950 2.750087 26 (A1')--V 2.054369 5.975258 27 (A2")--V 2.088938 2.843890 28 (E")--V 2.142524 2.889856 29 (E")--V 2.142524 2.889856 30 (E')--V 2.193617 2.955037 31 (E')--V 2.193617 2.955037 32 (A1')--V 2.519592 3.395239 33 (E')--V 2.675686 3.602862 34 (E')--V 2.675686 3.602862 Total kinetic energy from orbitals= 2.432410757397D+02 Exact polarizability: 26.984 0.000 26.982 0.000 0.000 16.547 Approx polarizability: 33.213 0.000 33.213 0.000 0.000 21.117 ******************************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 Analyzing the SCF density Job title: Title Card Required Storage needed: 3724 in NPA, 4761 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.23014 2 Al 1 S Cor( 2S) 1.99959 -4.88897 3 Al 1 S Val( 3S) 0.93601 -0.17309 4 Al 1 S Ryd( 4S) 0.00000 0.13076 5 Al 1 S Ryd( 5S) 0.00000 2.06837 6 Al 1 px Cor( 2p) 1.99972 -2.68559 7 Al 1 px Val( 3p) 0.45640 0.08762 8 Al 1 px Ryd( 4p) 0.00000 0.18078 9 Al 1 py Cor( 2p) 1.99972 -2.68559 10 Al 1 py Val( 3p) 0.45640 0.08762 11 Al 1 py Ryd( 4p) 0.00000 0.18078 12 Al 1 pz Cor( 2p) 1.99929 -2.69850 13 Al 1 pz Val( 3p) 0.00071 -0.04466 14 Al 1 pz Ryd( 4p) 0.00000 0.16767 15 Al 1 dxy Ryd( 3d) 0.00775 0.82573 16 Al 1 dxz Ryd( 3d) 0.00000 0.50222 17 Al 1 dyz Ryd( 3d) 0.00000 0.50222 18 Al 1 dx2y2 Ryd( 3d) 0.00775 0.82573 19 Al 1 dz2 Ryd( 3d) 0.00178 0.64973 20 H 2 S Val( 1S) 1.37712 -0.19092 21 H 2 S Ryd( 2S) 0.00018 0.87157 22 H 2 px Ryd( 2p) 0.00001 2.11001 23 H 2 py Ryd( 2p) 0.00099 2.49534 24 H 2 pz Ryd( 2p) 0.00000 2.09215 25 H 3 S Val( 1S) 1.37712 -0.19092 26 H 3 S Ryd( 2S) 0.00018 0.87157 27 H 3 px Ryd( 2p) 0.00074 2.39901 28 H 3 py Ryd( 2p) 0.00025 2.20634 29 H 3 pz Ryd( 2p) 0.00000 2.09215 30 H 4 S Val( 1S) 1.37712 -0.19092 31 H 4 S Ryd( 2S) 0.00018 0.87157 32 H 4 px Ryd( 2p) 0.00074 2.39901 33 H 4 py Ryd( 2p) 0.00025 2.20634 34 H 4 pz Ryd( 2p) 0.00000 2.09215 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 1.13489 9.99832 1.84951 0.01728 11.86511 H 2 -0.37830 0.00000 1.37712 0.00117 1.37830 H 3 -0.37830 0.00000 1.37712 0.00117 1.37830 H 4 -0.37830 0.00000 1.37712 0.00117 1.37830 ======================================================================= * Total * 0.00000 9.99832 5.98088 0.02080 16.00000 Natural Population -------------------------------------------------------- Core 9.99832 ( 99.9832% of 10) Valence 5.98088 ( 99.6813% of 6) Natural Minimal Basis 15.97920 ( 99.8700% of 16) Natural Rydberg Basis 0.02080 ( 0.1300% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.94)3p( 0.91)3d( 0.02) H 2 1S( 1.38) H 3 1S( 1.38) H 4 1S( 1.38) 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 15.91433 0.08567 5 3 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99832 ( 99.983% of 10) Valence Lewis 5.91602 ( 98.600% of 6) ================== ============================ Total Lewis 15.91433 ( 99.465% of 16) ----------------------------------------------------- Valence non-Lewis 0.08507 ( 0.532% of 16) Rydberg non-Lewis 0.00060 ( 0.004% of 16) ================== ============================ Total non-Lewis 0.08567 ( 0.535% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97201) BD ( 1)Al 1 - H 2 ( 30.55%) 0.5527*Al 1 s( 33.27%)p 1.97( 65.55%)d 0.04( 1.18%) 0.0000 0.0000 0.5768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1055 -0.0249 ( 69.45%) 0.8334* H 2 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0007 0.0000 -0.0267 0.0000 2. (1.97201) BD ( 1)Al 1 - H 3 ( 30.55%) 0.5527*Al 1 s( 33.27%)p 1.97( 65.55%)d 0.04( 1.18%) 0.0000 0.0000 0.5768 0.0000 0.0000 0.0000 0.7012 0.0000 0.0000 -0.4048 0.0000 0.0000 0.0000 0.0000 -0.0914 0.0000 0.0000 0.0528 -0.0249 ( 69.45%) 0.8334* H 3 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0007 -0.0231 0.0133 0.0000 3. (1.97201) BD ( 1)Al 1 - H 4 ( 30.55%) 0.5527*Al 1 s( 33.27%)p 1.97( 65.55%)d 0.04( 1.18%) 0.0000 0.0000 0.5768 0.0000 0.0000 0.0000 -0.7012 0.0000 0.0000 -0.4048 0.0000 0.0000 0.0000 0.0000 0.0914 0.0000 0.0000 0.0528 -0.0249 ( 69.45%) 0.8334* H 4 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0007 0.0231 0.0133 0.0000 4. (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 5. (1.99959) 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 6. (1.99972) 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 7. (1.99972) 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 8. (1.99929) 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 9. (0.00071) LP*( 1)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 1.0000 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00003) RY*( 1)Al 1 s( 0.19%)p 0.00( 0.00%)d99.99( 99.81%) 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(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( 1.67%)d58.88( 98.33%) 16. (0.00000) RY*( 7)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*( 8)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 9)Al 1 s( 0.00%)p 1.00( 1.67%)d58.88( 98.33%) 19. (0.00000) RY*(10)Al 1 s(100.00%) 20. (0.00018) RY*( 1) H 2 s( 99.90%)p 0.00( 0.10%) -0.0016 0.9995 0.0000 -0.0315 0.0000 21. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 3) H 2 s( 0.17%)p99.99( 99.83%) 23. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 24. (0.00018) RY*( 1) H 3 s( 99.90%)p 0.00( 0.10%) -0.0016 0.9995 -0.0273 0.0158 0.0000 25. (0.00000) RY*( 2) H 3 s( 0.13%)p99.99( 99.87%) 26. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 27. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 28. (0.00018) RY*( 1) H 4 s( 99.90%)p 0.00( 0.10%) -0.0016 0.9995 0.0273 0.0158 0.0000 29. (0.00000) RY*( 2) H 4 s( 0.13%)p99.99( 99.87%) 30. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 31. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 32. (0.02812) BD*( 1)Al 1 - H 2 ( 69.45%) 0.8334*Al 1 s( 33.27%)p 1.97( 65.55%)d 0.04( 1.18%) 0.0000 0.0000 0.5768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1055 -0.0249 ( 30.55%) -0.5527* H 2 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0007 0.0000 -0.0267 0.0000 33. (0.02812) BD*( 1)Al 1 - H 3 ( 69.45%) 0.8334*Al 1 s( 33.27%)p 1.97( 65.55%)d 0.04( 1.18%) 0.0000 0.0000 0.5768 0.0000 0.0000 0.0000 0.7012 0.0000 0.0000 -0.4048 0.0000 0.0000 0.0000 0.0000 -0.0914 0.0000 0.0000 0.0528 -0.0249 ( 30.55%) -0.5527* H 3 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0007 -0.0231 0.0133 0.0000 34. (0.02812) BD*( 1)Al 1 - H 4 ( 69.45%) 0.8334*Al 1 s( 33.27%)p 1.97( 65.55%)d 0.04( 1.18%) 0.0000 0.0000 0.5768 0.0000 0.0000 0.0000 -0.7012 0.0000 0.0000 -0.4048 0.0000 0.0000 0.0000 0.0000 0.0914 0.0000 0.0000 0.0528 -0.0249 ( 30.55%) -0.5527* H 4 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0007 0.0231 0.0133 0.0000 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 / 33. BD*( 1)Al 1 - H 3 5.40 0.56 0.049 1. BD ( 1)Al 1 - H 2 / 34. BD*( 1)Al 1 - H 4 5.40 0.56 0.049 2. BD ( 1)Al 1 - H 3 / 32. BD*( 1)Al 1 - H 2 5.40 0.56 0.049 2. BD ( 1)Al 1 - H 3 / 34. BD*( 1)Al 1 - H 4 5.40 0.56 0.049 3. BD ( 1)Al 1 - H 4 / 32. BD*( 1)Al 1 - H 2 5.40 0.56 0.049 3. BD ( 1)Al 1 - H 4 / 33. BD*( 1)Al 1 - H 3 5.40 0.56 0.049 5. CR ( 2)Al 1 / 32. BD*( 1)Al 1 - H 2 0.74 5.09 0.055 5. CR ( 2)Al 1 / 33. BD*( 1)Al 1 - H 3 0.74 5.09 0.055 5. CR ( 2)Al 1 / 34. BD*( 1)Al 1 - H 4 0.74 5.09 0.055 8. CR ( 5)Al 1 / 9. LP*( 1)Al 1 1.18 2.65 0.050 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3Al) 1. BD ( 1)Al 1 - H 2 1.97201 -0.36380 33(g),34(g) 2. BD ( 1)Al 1 - H 3 1.97201 -0.36380 32(g),34(g) 3. BD ( 1)Al 1 - H 4 1.97201 -0.36380 32(g),33(g) 4. CR ( 1)Al 1 2.00000 -55.23014 5. CR ( 2)Al 1 1.99959 -4.88893 32(g),33(g),34(g) 6. CR ( 3)Al 1 1.99972 -2.68559 7. CR ( 4)Al 1 1.99972 -2.68559 8. CR ( 5)Al 1 1.99929 -2.69850 9(g) 9. LP*( 1)Al 1 0.00071 -0.04593 10. RY*( 1)Al 1 0.00003 0.64460 11. RY*( 2)Al 1 0.00000 0.18077 12. RY*( 3)Al 1 0.00000 0.18077 13. RY*( 4)Al 1 0.00000 0.13076 14. RY*( 5)Al 1 0.00000 0.16895 15. RY*( 6)Al 1 0.00000 0.79442 16. RY*( 7)Al 1 0.00000 0.50222 17. RY*( 8)Al 1 0.00000 0.50222 18. RY*( 9)Al 1 0.00000 0.79442 19. RY*( 10)Al 1 0.00000 2.06837 20. RY*( 1) H 2 0.00018 0.87095 21. RY*( 2) H 2 0.00001 2.11001 22. RY*( 3) H 2 0.00000 2.49544 23. RY*( 4) H 2 0.00000 2.09215 24. RY*( 1) H 3 0.00018 0.87095 25. RY*( 2) H 3 0.00000 2.39910 26. RY*( 3) H 3 0.00001 2.20635 27. RY*( 4) H 3 0.00000 2.09215 28. RY*( 1) H 4 0.00018 0.87095 29. RY*( 2) H 4 0.00000 2.39910 30. RY*( 3) H 4 0.00001 2.20635 31. RY*( 4) H 4 0.00000 2.09215 32. BD*( 1)Al 1 - H 2 0.02812 0.19669 33. BD*( 1)Al 1 - H 3 0.02812 0.19669 34. BD*( 1)Al 1 - H 4 0.02812 0.19669 ------------------------------- Total Lewis 15.91433 ( 99.4646%) Valence non-Lewis 0.08507 ( 0.5317%) Rydberg non-Lewis 0.00060 ( 0.0037%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0393 -0.0039 -0.0030 26.9761 28.8753 28.8753 Low frequencies --- 708.0532 791.1067 791.1079 Diagonal vibrational polarizability: 11.0858274 11.0857787 17.2482621 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2" E' E' Frequencies -- 708.0532 791.1067 791.1079 Red. masses -- 1.1161 1.0584 1.0584 Frc consts -- 0.3297 0.3903 0.3903 IR Inten -- 321.3246 213.6929 213.7001 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.06 0.00 0.04 0.00 -0.04 0.00 0.00 2 1 0.00 0.00 -0.58 0.00 0.03 0.00 0.82 0.00 0.00 3 1 0.00 0.00 -0.58 -0.37 -0.60 0.00 0.18 0.37 0.00 4 1 0.00 0.00 -0.58 0.37 -0.60 0.00 0.18 -0.37 0.00 4 5 6 A1' E' E' Frequencies -- 1926.5118 1939.4471 1939.4493 Red. masses -- 1.0078 1.0600 1.0600 Frc consts -- 2.2038 2.3492 2.3493 IR Inten -- 0.0000 265.1631 265.1312 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.04 0.00 0.04 0.00 0.00 2 1 0.00 0.58 0.00 0.00 -0.82 0.00 0.02 0.00 0.00 3 1 0.50 -0.29 0.00 0.36 -0.19 0.00 -0.61 0.36 0.00 4 1 -0.50 -0.29 0.00 -0.36 -0.19 0.00 -0.61 -0.36 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 30.00502 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 13.59270 13.59270 27.18539 X 0.50000 0.86603 0.00000 Y 0.86603 -0.50000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 6.37209 6.37209 3.18604 Rotational constants (GHZ): 132.77287 132.77287 66.38644 Zero-point vibrational energy 48422.9 (Joules/Mol) 11.57335 (Kcal/Mol) Vibrational temperatures: 1018.73 1138.22 1138.23 2771.82 2790.43 (Kelvin) 2790.43 Zero-point correction= 0.018443 (Hartree/Particle) Thermal correction to Energy= 0.021550 Thermal correction to Enthalpy= 0.022494 Thermal correction to Gibbs Free Energy= -0.001059 Sum of electronic and zero-point Energies= -244.188494 Sum of electronic and thermal Energies= -244.185388 Sum of electronic and thermal Enthalpies= -244.184444 Sum of electronic and thermal Free Energies= -244.207996 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.523 8.152 49.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.130 Rotational 0.889 2.981 12.710 Vibrational 11.745 2.191 0.731 Q Log10(Q) Ln(Q) Total Bot 0.306910D+01 0.487010 1.121383 Total V=0 0.933952D+09 8.970325 20.654936 Vib (Bot) 0.355301D-08 -8.449404 -19.455472 Vib (V=0) 0.108121D+01 0.033910 0.078081 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.646020D+07 6.810246 15.681171 Rotational 0.133711D+03 2.126169 4.895684 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000000000 2 1 0.000000000 -0.000116770 0.000000000 3 1 0.000101126 0.000058385 0.000000000 4 1 -0.000101126 0.000058385 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116770 RMS 0.000058385 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116770 RMS 0.000076444 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13792 R2 0.00182 0.13792 R3 0.00182 0.00182 0.13792 A1 0.00192 0.00192 -0.00384 0.04529 A2 0.00192 -0.00384 0.00192 -0.02265 0.04529 A3 -0.00384 0.00192 0.00192 -0.02265 -0.02265 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.04529 D1 0.00000 0.03856 ITU= 0 Eigenvalues --- 0.03856 0.06745 0.06746 0.13658 0.13658 Eigenvalues --- 0.14155 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.93D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99857 -0.00012 0.00000 -0.00082 -0.00082 2.99775 R2 2.99857 -0.00012 0.00000 -0.00082 -0.00082 2.99775 R3 2.99857 -0.00012 0.00000 -0.00082 -0.00082 2.99775 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.000825 0.001800 YES RMS Displacement 0.000540 0.001200 YES Predicted change in Energy=-1.444879D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5868 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.5868 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.5868 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-115|Freq|RB3LYP|6-31G(d,p)|Al1H3|HYT215|11- Mar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Title Card Required||0,1|Al,0.,0.,0.|H,-0.0000000021,1.5 867763682,0.|H,-1.3741886439,-0.7933881859,0.|H,1.374188646,-0.7933881 822,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-244.2069375|RMSD=3.57 2e-010|RMSF=5.838e-005|ZeroPoint=0.0184433|Thermal=0.0215497|Dipole=0. ,0.,0.|DipoleDeriv=1.1543798,0.,0.,0.,1.15443,0.,0.,0.,0.9466361,-0.36 60925,0.,0.,0.,-0.4034824,0.,0.,0.,-0.3155502,-0.3941393,-0.0161959,0. ,-0.0161548,-0.3754569,0.,0.,0.,-0.3155466,-0.3941393,0.0161959,0.,0.0 161548,-0.3754569,0.,0.,0.,-0.3155466|Polar=26.9838854,0.,26.9816909,0 .,0.,16.5474274|PG=D03H [O(Al1),3C2(H1)]|NImag=0||0.22823397,0.,0.2282 2335,0.,0.,0.05158261,-0.01937928,0.,0.,0.01514719,0.,-0.13277059,0.,0 .,0.13791685,0.,0.,-0.01719417,0.,0.,0.00575259,-0.10442505,-0.0491001 1,0.,0.00211594,-0.00061396,0.,0.10722443,-0.04910099,-0.04772674,0.,- 0.00750757,-0.00257303,0.,0.05316082,0.04583961,0.,0.,-0.01719419,0.,0 .,0.00572079,0.,0.,0.00575259,-0.10442505,0.04910011,0.,0.00211594,0.0 0061396,0.,-0.00491751,0.00344681,0.,0.10722443,0.04910099,-0.04772674 ,0.,0.00750757,-0.00257303,0.,-0.00344681,0.00446043,0.,-0.05316082,0. 04583960,0.,0.,-0.01719419,0.,0.,0.00572079,0.,0.,0.00572079,0.,0.,0.0 0575259||0.,0.,0.,0.,0.00011677,0.,-0.00010113,-0.00005838,0.,0.000101 13,-0.00005838,0.|||@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 11:22:06 2016.