Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3704. 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 08-Mar-2019 ****************************************** %chk=H:\1styearlab\ahp_beh2_optf_pop1.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 Be -0.27864 -0.01548 0. H 0.91136 -0.01548 0. H -1.46864 -0.01548 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.19 estimate D2E/DX2 ! ! R2 R(1,3) 1.19 estimate D2E/DX2 ! ! A1 L(2,1,3,-2,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-3,-2) 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 4 0 -0.278638 -0.015480 0.000000 2 1 0 0.911362 -0.015480 0.000000 3 1 0 -1.468638 -0.015480 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Be 0.000000 2 H 1.190000 0.000000 3 H 1.190000 2.380000 0.000000 Stoichiometry BeH2 Framework group D*H[O(Be),C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.190000 3 1 0 0.000000 0.000000 -1.190000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 177.0549750 177.0549750 Standard basis: 6-31G(d,p) (6D, 7F) There are 9 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 25 basis functions, 42 primitive gaussians, 25 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 3.7798372042 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 25 RedAO= T EigKep= 3.73D-02 NBF= 9 1 2 2 0 5 3 3 NBsUse= 25 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 2 2 0 5 3 3 ExpMin= 8.23D-02 ExpMax= 1.26D+03 ExpMxC= 1.90D+02 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 (SGG) (SGG) (SGU) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=938725. 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) = -15.9049087914 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 1.9954 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGG) (SGU) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -4.00988 -0.35735 -0.32594 Alpha virt. eigenvalues -- -0.02186 -0.02186 0.11096 0.16816 0.30977 Alpha virt. eigenvalues -- 0.30977 0.31910 0.48829 0.74355 0.80339 Alpha virt. eigenvalues -- 0.80339 0.89389 0.89389 1.27289 1.84527 Alpha virt. eigenvalues -- 2.16062 2.16062 2.59101 2.59101 2.65095 Alpha virt. eigenvalues -- 2.93448 3.50918 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGG)--O (SGU)--O (PIU)--V (PIU)--V Eigenvalues -- -4.00988 -0.35735 -0.32594 -0.02186 -0.02186 1 1 Be 1S 0.99381 -0.20864 0.00000 0.00000 0.00000 2 2S 0.07336 0.25214 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.41209 4 2PY 0.00000 0.00000 0.00000 0.41209 0.00000 5 2PZ 0.00000 0.00000 0.42660 0.00000 0.00000 6 3S -0.01559 0.26733 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.67107 8 3PY 0.00000 0.00000 0.00000 0.67107 0.00000 9 3PZ 0.00000 0.00000 0.16628 0.00000 0.00000 10 4XX -0.01654 -0.01911 0.00000 0.00000 0.00000 11 4YY -0.01654 -0.01911 0.00000 0.00000 0.00000 12 4ZZ -0.01699 0.04155 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00216 0.21239 0.25461 0.00000 0.00000 17 2S -0.00072 0.20770 0.13787 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.01484 19 3PY 0.00000 0.00000 0.00000 0.01484 0.00000 20 3PZ -0.00200 -0.00799 -0.00990 0.00000 0.00000 21 3 H 1S 0.00216 0.21239 -0.25461 0.00000 0.00000 22 2S -0.00072 0.20770 -0.13787 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.01484 24 3PY 0.00000 0.00000 0.00000 0.01484 0.00000 25 3PZ 0.00200 0.00799 -0.00990 0.00000 0.00000 6 7 8 9 10 (SGG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.11096 0.16816 0.30977 0.30977 0.31910 1 1 Be 1S -0.07137 0.00000 0.00000 0.00000 -0.00706 2 2S -0.20100 0.00000 0.00000 0.00000 2.17372 3 2PX 0.00000 0.00000 1.27349 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 1.27349 0.00000 5 2PZ 0.00000 -0.42447 0.00000 0.00000 0.00000 6 3S 2.19679 0.00000 0.00000 0.00000 -1.12451 7 3PX 0.00000 0.00000 -1.16642 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.16642 0.00000 9 3PZ 0.00000 2.32204 0.00000 0.00000 0.00000 10 4XX 0.03490 0.00000 0.00000 0.00000 -0.08601 11 4YY 0.03490 0.00000 0.00000 0.00000 -0.08601 12 4ZZ 0.02031 0.00000 0.00000 0.00000 -0.02125 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.17691 -0.08066 0.00000 0.00000 0.02335 17 2S -1.11056 -1.18067 0.00000 0.00000 -0.55867 18 3PX 0.00000 0.00000 0.01565 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.01565 0.00000 20 3PZ 0.00833 0.01672 0.00000 0.00000 0.00075 21 3 H 1S -0.17691 0.08066 0.00000 0.00000 0.02335 22 2S -1.11056 1.18067 0.00000 0.00000 -0.55867 23 3PX 0.00000 0.00000 0.01565 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.01565 0.00000 25 3PZ -0.00833 0.01672 0.00000 0.00000 -0.00075 11 12 13 14 15 (SGU)--V (SGG)--V (PIG)--V (PIG)--V (DLTG)-- Eigenvalues -- 0.48829 0.74355 0.80339 0.80339 0.89389 1 1 Be 1S 0.00000 0.08801 0.00000 0.00000 0.00000 2 2S 0.00000 -0.19955 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 0.00000 5 2PZ -1.52554 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.87461 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 0.00000 9 3PZ -1.95150 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.35162 0.00000 0.00000 0.00000 11 4YY 0.00000 -0.35162 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.82875 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 1.00000 14 4XZ 0.00000 0.00000 0.93907 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.93907 0.00000 16 2 H 1S 0.00840 0.45463 0.00000 0.00000 0.00000 17 2S 2.57241 -1.57155 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.08045 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.08045 0.00000 20 3PZ 0.02976 0.09654 0.00000 0.00000 0.00000 21 3 H 1S -0.00840 0.45463 0.00000 0.00000 0.00000 22 2S -2.57241 -1.57155 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 -0.08045 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 -0.08045 0.00000 25 3PZ 0.02976 -0.09654 0.00000 0.00000 0.00000 16 17 18 19 20 (DLTG)-- (SGU)--V (SGG)--V (PIU)--V (PIU)--V Eigenvalues -- 0.89389 1.27289 1.84527 2.16062 2.16062 1 1 Be 1S 0.00000 0.00000 -0.13705 0.00000 0.00000 2 2S 0.00000 0.00000 1.38959 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.28351 4 2PY 0.00000 0.00000 0.00000 -0.28351 0.00000 5 2PZ 0.00000 0.41866 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.25313 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00625 8 3PY 0.00000 0.00000 0.00000 -0.00625 0.00000 9 3PZ 0.00000 -1.77984 0.00000 0.00000 0.00000 10 4XX 0.86603 0.00000 -1.00067 0.00000 0.00000 11 4YY -0.86603 0.00000 -1.00067 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.41642 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -1.11166 -0.86033 0.00000 0.00000 17 2S 0.00000 2.05784 0.42108 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.73027 19 3PY 0.00000 0.00000 0.00000 0.73027 0.00000 20 3PZ 0.00000 -0.04103 -0.29134 0.00000 0.00000 21 3 H 1S 0.00000 1.11166 -0.86033 0.00000 0.00000 22 2S 0.00000 -2.05784 0.42108 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.73027 24 3PY 0.00000 0.00000 0.00000 0.73027 0.00000 25 3PZ 0.00000 -0.04103 0.29134 0.00000 0.00000 21 22 23 24 25 (PIG)--V (PIG)--V (SGG)--V (SGU)--V (SGG)--V Eigenvalues -- 2.59101 2.59101 2.65095 2.93448 3.50918 1 1 Be 1S 0.00000 0.00000 -0.30044 0.00000 0.04567 2 2S 0.00000 0.00000 6.38875 0.00000 2.04236 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 1.45121 0.00000 6 3S 0.00000 0.00000 -0.33567 0.00000 0.20319 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.61349 0.00000 10 4XX 0.00000 0.00000 -2.57040 0.00000 -0.98986 11 4YY 0.00000 0.00000 -2.57040 0.00000 -0.98986 12 4ZZ 0.00000 0.00000 -3.51079 0.00000 1.76986 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.66190 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.66190 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.59568 -0.16450 -1.18163 17 2S 0.00000 0.00000 -0.10901 -1.26853 -0.65799 18 3PX 0.80840 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.80840 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 -0.07955 0.89499 1.05782 21 3 H 1S 0.00000 0.00000 0.59568 0.16450 -1.18163 22 2S 0.00000 0.00000 -0.10901 1.26853 -0.65799 23 3PX -0.80840 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.80840 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.07955 0.89499 -1.05782 Density Matrix: 1 2 3 4 5 1 1 Be 1S 2.06239 2 2S 0.04060 0.13792 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.36397 6 3S -0.14254 0.13252 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 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.14187 10 4XX -0.02490 -0.01206 0.00000 0.00000 0.00000 11 4YY -0.02490 -0.01206 0.00000 0.00000 0.00000 12 4ZZ -0.05110 0.01846 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.08433 0.10742 0.00000 0.00000 0.21724 17 2S -0.08810 0.10464 0.00000 0.00000 0.11763 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ -0.00063 -0.00432 0.00000 0.00000 -0.00844 21 3 H 1S -0.08433 0.10742 0.00000 0.00000 -0.21724 22 2S -0.08810 0.10464 0.00000 0.00000 -0.11763 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00063 0.00432 0.00000 0.00000 -0.00844 6 7 8 9 10 6 3S 0.14341 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.05530 10 4XX -0.00970 0.00000 0.00000 0.00000 0.00128 11 4YY -0.00970 0.00000 0.00000 0.00000 0.00128 12 4ZZ 0.02274 0.00000 0.00000 0.00000 -0.00103 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.11349 0.00000 0.00000 0.08467 -0.00819 17 2S 0.11107 0.00000 0.00000 0.04585 -0.00791 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ -0.00421 0.00000 0.00000 -0.00329 0.00037 21 3 H 1S 0.11349 0.00000 0.00000 -0.08467 -0.00819 22 2S 0.11107 0.00000 0.00000 -0.04585 -0.00791 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00421 0.00000 0.00000 -0.00329 -0.00037 11 12 13 14 15 11 4YY 0.00128 12 4ZZ -0.00103 0.00403 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00819 0.01757 0.00000 0.00000 0.00000 17 2S -0.00791 0.01728 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00037 -0.00060 0.00000 0.00000 0.00000 21 3 H 1S -0.00819 0.01757 0.00000 0.00000 0.00000 22 2S -0.00791 0.01728 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ -0.00037 0.00060 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21988 17 2S 0.15843 0.12430 18 3PX 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 20 3PZ -0.00844 -0.00605 0.00000 0.00000 0.00033 21 3 H 1S -0.03943 0.01802 0.00000 0.00000 0.00164 22 2S 0.01802 0.04826 0.00000 0.00000 -0.00059 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ -0.00164 0.00059 0.00000 0.00000 0.00006 21 22 23 24 25 21 3 H 1S 0.21988 22 2S 0.15843 0.12430 23 3PX 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00844 0.00605 0.00000 0.00000 0.00033 Full Mulliken population analysis: 1 2 3 4 5 1 1 Be 1S 2.06239 2 2S 0.00774 0.13792 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.36397 6 3S -0.02963 0.11546 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 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09492 10 4XX -0.00256 -0.00886 0.00000 0.00000 0.00000 11 4YY -0.00256 -0.00886 0.00000 0.00000 0.00000 12 4ZZ -0.00524 0.01356 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00411 0.03693 0.00000 0.00000 0.10596 17 2S -0.01348 0.06648 0.00000 0.00000 0.05871 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00004 0.00081 0.00000 0.00000 0.00190 21 3 H 1S -0.00411 0.03693 0.00000 0.00000 0.10596 22 2S -0.01348 0.06648 0.00000 0.00000 0.05871 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00004 0.00081 0.00000 0.00000 0.00190 6 7 8 9 10 6 3S 0.14341 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.05530 10 4XX -0.00606 0.00000 0.00000 0.00000 0.00128 11 4YY -0.00606 0.00000 0.00000 0.00000 0.00043 12 4ZZ 0.01421 0.00000 0.00000 0.00000 -0.00034 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03587 0.00000 0.00000 0.03089 -0.00084 17 2S 0.07758 0.00000 0.00000 0.02736 -0.00314 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00034 0.00000 0.00000 -0.00009 -0.00003 21 3 H 1S 0.03587 0.00000 0.00000 0.03089 -0.00084 22 2S 0.07758 0.00000 0.00000 0.02736 -0.00314 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00034 0.00000 0.00000 -0.00009 -0.00003 11 12 13 14 15 11 4YY 0.00128 12 4ZZ -0.00034 0.00403 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00084 0.01020 0.00000 0.00000 0.00000 17 2S -0.00314 0.01006 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ -0.00003 0.00016 0.00000 0.00000 0.00000 21 3 H 1S -0.00084 0.01020 0.00000 0.00000 0.00000 22 2S -0.00314 0.01006 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ -0.00003 0.00016 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21988 17 2S 0.10429 0.12430 18 3PX 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 21 3 H 1S -0.00004 0.00084 0.00000 0.00000 0.00000 22 2S 0.00084 0.00945 0.00000 0.00000 0.00002 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21988 22 2S 0.10429 0.12430 23 3PX 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 Gross orbital populations: 1 1 1 Be 1S 1.99504 2 2S 0.46539 3 2PX 0.00000 4 2PY 0.00000 5 2PZ 0.79204 6 3S 0.45890 7 3PX 0.00000 8 3PY 0.00000 9 3PZ 0.26653 10 4XX -0.02413 11 4YY -0.02413 12 4ZZ 0.06672 13 4XY 0.00000 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.53903 17 2S 0.45932 18 3PX 0.00000 19 3PY 0.00000 20 3PZ 0.00346 21 3 H 1S 0.53903 22 2S 0.45932 23 3PX 0.00000 24 3PY 0.00000 25 3PZ 0.00346 Condensed to atoms (all electrons): 1 2 3 1 Be 3.121176 0.437593 0.437593 2 H 0.437593 0.553104 0.011123 3 H 0.437593 0.011123 0.553104 Mulliken charges: 1 1 Be 0.003639 2 H -0.001820 3 H -0.001820 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Be 0.000000 Electronic spatial extent (au): = 27.1635 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= -6.3034 YY= -6.3034 ZZ= -10.3253 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3406 YY= 1.3406 ZZ= -2.6813 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.1622 YYYY= -8.1622 ZZZZ= -34.6638 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7207 XXZZ= -7.4934 YYZZ= -7.4934 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.779837204214D+00 E-N=-4.382300919021D+01 KE= 1.597859176623D+01 Symmetry AG KE= 1.477066585219D+01 Symmetry B1G KE=-1.934732893082D-67 Symmetry B2G KE= 1.351110790198D-33 Symmetry B3G KE= 1.351110790198D-33 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.207925914037D+00 Symmetry B2U KE= 1.191496338257D-33 Symmetry B3U KE= 1.191496338257D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -4.009879 6.682682 2 (SGG)--O -0.357346 0.702650 3 (SGU)--O -0.325942 0.603963 4 (PIU)--V -0.021860 0.345784 5 (PIU)--V -0.021860 0.345784 6 (SGG)--V 0.110955 0.491410 7 (SGU)--V 0.168157 0.419058 8 (PIU)--V 0.309768 0.955823 9 (PIU)--V 0.309768 0.955823 10 (SGG)--V 0.319098 0.895808 11 (SGU)--V 0.488294 1.193046 12 (SGG)--V 0.743549 1.512455 13 (PIG)--V 0.803389 1.394657 14 (PIG)--V 0.803389 1.394657 15 (DLTG)--V 0.893893 1.400000 16 (DLTG)--V 0.893893 1.400000 17 (SGU)--V 1.272892 2.530504 18 (SGG)--V 1.845273 3.053020 19 (PIU)--V 2.160617 2.921076 20 (PIU)--V 2.160617 2.921076 21 (PIG)--V 2.591012 3.326323 22 (PIG)--V 2.591012 3.326323 23 (SGG)--V 2.650946 5.102523 24 (SGU)--V 2.934480 3.887039 25 (SGG)--V 3.509182 4.676212 Total kinetic energy from orbitals= 1.597859176623D+01 ******************************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: 2059 in NPA, 2599 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Be 1 S Cor( 1S) 1.99976 -3.94497 2 Be 1 S Val( 2S) 0.71919 -0.01195 3 Be 1 S Ryd( 3S) 0.00000 0.53525 4 Be 1 S Ryd( 4S) 0.00000 2.56462 5 Be 1 px Val( 2p) 0.00000 0.00588 6 Be 1 px Ryd( 3p) 0.00000 0.28645 7 Be 1 py Val( 2p) 0.00000 0.00588 8 Be 1 py Ryd( 3p) 0.00000 0.28645 9 Be 1 pz Val( 2p) 0.41947 0.51545 10 Be 1 pz Ryd( 3p) 0.00000 0.56757 11 Be 1 dxy Ryd( 3d) 0.00000 0.89389 12 Be 1 dxz Ryd( 3d) 0.00000 1.01956 13 Be 1 dyz Ryd( 3d) 0.00000 1.01956 14 Be 1 dx2y2 Ryd( 3d) 0.00000 0.89389 15 Be 1 dz2 Ryd( 3d) 0.00133 2.28472 16 H 2 S Val( 1S) 1.42830 -0.14246 17 H 2 S Ryd( 2S) 0.00115 0.71472 18 H 2 px Ryd( 2p) 0.00000 2.26552 19 H 2 py Ryd( 2p) 0.00000 2.26552 20 H 2 pz Ryd( 2p) 0.00067 2.84722 21 H 3 S Val( 1S) 1.42830 -0.14246 22 H 3 S Ryd( 2S) 0.00115 0.71472 23 H 3 px Ryd( 2p) 0.00000 2.26552 24 H 3 py Ryd( 2p) 0.00000 2.26552 25 H 3 pz Ryd( 2p) 0.00067 2.84722 WARNING: Population inversion found on atom Be 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Be 1 0.86024 1.99976 1.13866 0.00133 3.13976 H 2 -0.43012 0.00000 1.42830 0.00182 1.43012 H 3 -0.43012 0.00000 1.42830 0.00182 1.43012 ======================================================================= * Total * 0.00000 1.99976 3.99526 0.00498 6.00000 Natural Population -------------------------------------------------------- Core 1.99976 ( 99.9880% of 2) Valence 3.99526 ( 99.8815% of 4) Natural Minimal Basis 5.99502 ( 99.9170% of 6) Natural Rydberg Basis 0.00498 ( 0.0830% of 6) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Be 1 [core]2S( 0.72)2p( 0.42) H 2 1S( 1.43) H 3 1S( 1.43) 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 5.96928 0.03072 1 2 0 0 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99976 ( 99.988% of 2) Valence Lewis 3.96952 ( 99.238% of 4) ================== ============================ Total Lewis 5.96928 ( 99.488% of 6) ----------------------------------------------------- Valence non-Lewis 0.02819 ( 0.470% of 6) Rydberg non-Lewis 0.00254 ( 0.042% of 6) ================== ============================ Total non-Lewis 0.03072 ( 0.512% of 6) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98476) BD ( 1)Be 1 - H 2 ( 28.21%) 0.5311*Be 1 s( 49.91%)p 1.00( 50.00%)d 0.00( 0.09%) -0.0001 0.7065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0303 ( 71.79%) 0.8473* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0029 0.0000 0.0000 -0.0208 2. (1.98476) BD ( 1)Be 1 - H 3 ( 28.21%) 0.5311*Be 1 s( 49.91%)p 1.00( 50.00%)d 0.00( 0.09%) -0.0001 0.7065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0303 ( 71.79%) 0.8473* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0029 0.0000 0.0000 0.0208 3. (1.99976) CR ( 1)Be 1 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.00002) LP*( 1)Be 1 s( 0.18%)p 0.00( 0.00%)d99.99( 99.82%) 5. (0.00000) LP*( 2)Be 1 s(100.00%) 6. (0.00000) RY*( 1)Be 1 s( 0.00%)p 1.00(100.00%) 7. (0.00000) RY*( 2)Be 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3)Be 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4)Be 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5)Be 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6)Be 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 12. (0.00000) RY*( 7)Be 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 8)Be 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 9)Be 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10)Be 1 s(100.00%) 16. (0.00125) RY*( 1) H 2 s( 92.80%)p 0.08( 7.20%) 0.0084 0.9633 0.0000 0.0000 0.2684 17. (0.00001) RY*( 2) H 2 s( 7.25%)p12.80( 92.75%) 18. (0.00000) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00125) RY*( 1) H 3 s( 92.80%)p 0.08( 7.20%) 0.0084 0.9633 0.0000 0.0000 -0.2684 21. (0.00001) RY*( 2) H 3 s( 7.25%)p12.80( 92.75%) 22. (0.00000) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 24. (0.01409) BD*( 1)Be 1 - H 2 ( 71.79%) 0.8473*Be 1 s( 49.91%)p 1.00( 50.00%)d 0.00( 0.09%) -0.0001 0.7065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0303 ( 28.21%) -0.5311* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0029 0.0000 0.0000 -0.0208 25. (0.01409) BD*( 1)Be 1 - H 3 ( 71.79%) 0.8473*Be 1 s( 49.91%)p 1.00( 50.00%)d 0.00( 0.09%) -0.0001 0.7065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0303 ( 28.21%) -0.5311* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0029 0.0000 0.0000 0.0208 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)Be 1 - H 2 / 10. RY*( 5)Be 1 0.63 0.93 0.022 1. BD ( 1)Be 1 - H 2 / 20. RY*( 1) H 3 2.41 1.22 0.049 1. BD ( 1)Be 1 - H 2 / 25. BD*( 1)Be 1 - H 3 8.68 0.85 0.077 2. BD ( 1)Be 1 - H 3 / 10. RY*( 5)Be 1 0.63 0.93 0.022 2. BD ( 1)Be 1 - H 3 / 16. RY*( 1) H 2 2.41 1.22 0.049 2. BD ( 1)Be 1 - H 3 / 24. BD*( 1)Be 1 - H 2 8.68 0.85 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2Be) 1. BD ( 1)Be 1 - H 2 1.98476 -0.36609 25(g),20(v),10(g) 2. BD ( 1)Be 1 - H 3 1.98476 -0.36609 24(g),16(v),10(g) 3. CR ( 1)Be 1 1.99976 -3.94509 4. LP*( 1)Be 1 0.00002 2.27187 5. LP*( 2)Be 1 0.00000 2.56462 6. RY*( 1)Be 1 0.00000 0.00588 7. RY*( 2)Be 1 0.00000 0.28645 8. RY*( 3)Be 1 0.00000 0.00588 9. RY*( 4)Be 1 0.00000 0.28645 10. RY*( 5)Be 1 0.00000 0.56757 11. RY*( 6)Be 1 0.00000 0.89389 12. RY*( 7)Be 1 0.00000 1.01956 13. RY*( 8)Be 1 0.00000 1.01956 14. RY*( 9)Be 1 0.00000 0.89389 15. RY*( 10)Be 1 0.00000 0.53525 16. RY*( 1) H 2 0.00125 0.85509 17. RY*( 2) H 2 0.00001 2.70681 18. RY*( 3) H 2 0.00000 2.26552 19. RY*( 4) H 2 0.00000 2.26552 20. RY*( 1) H 3 0.00125 0.85509 21. RY*( 2) H 3 0.00001 2.70681 22. RY*( 3) H 3 0.00000 2.26552 23. RY*( 4) H 3 0.00000 2.26552 24. BD*( 1)Be 1 - H 2 0.01409 0.48191 25. BD*( 1)Be 1 - H 3 0.01409 0.48191 ------------------------------- Total Lewis 5.96928 ( 99.4880%) Valence non-Lewis 0.02819 ( 0.4698%) Rydberg non-Lewis 0.00254 ( 0.0423%) ------------------------------- Total unit 1 6.00000 (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 4 0.000000000 0.000000000 0.000000000 2 1 0.056112764 0.000000000 0.000000000 3 1 -0.056112764 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.056112764 RMS 0.026451811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056112764 RMS 0.039677716 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 A1 A2 R1 0.25410 R2 0.00000 0.25410 A1 0.00000 0.00000 0.02617 A2 0.00000 0.00000 0.00000 0.02617 ITU= 0 Eigenvalues --- 0.02617 0.02617 0.25410 0.25410 RFO step: Lambda=-2.27465849D-02 EMin= 2.61712574D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.00189960 Iteration 2 RMS(Cart)= 0.00189960 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.89D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24877 0.05611 0.00000 0.20269 0.20269 2.45146 R2 2.24877 0.05611 0.00000 0.20269 0.20269 2.45146 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.056113 0.000450 NO RMS Force 0.039678 0.000300 NO Maximum Displacement 0.202686 0.001800 NO RMS Displacement 0.143321 0.001200 NO Predicted change in Energy=-1.230777D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 -0.278638 -0.015480 0.000000 2 1 0 1.018619 -0.015480 0.000000 3 1 0 -1.575895 -0.015480 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Be 0.000000 2 H 1.297257 0.000000 3 H 1.297257 2.594514 0.000000 Stoichiometry BeH2 Framework group D*H[O(Be),C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.297257 3 1 0 0.000000 0.000000 -1.297257 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 148.9875508 148.9875508 Standard basis: 6-31G(d,p) (6D, 7F) There are 9 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 25 basis functions, 42 primitive gaussians, 25 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 3.4673207503 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 25 RedAO= T EigKep= 3.70D-02 NBF= 9 1 2 2 0 5 3 3 NBsUse= 25 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 2 2 0 5 3 3 Initial guess from the checkpoint file: "H:\1styearlab\ahp_beh2_optf_pop1.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 (SGG) (SGG) (SGU) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (SGU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) ExpMin= 8.23D-02 ExpMax= 1.26D+03 ExpMxC= 1.90D+02 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=938725. 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) = -15.9176462350 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0083 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 4 0.000000000 0.000000000 0.000000000 2 1 0.010043096 0.000000000 0.000000000 3 1 -0.010043096 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010043096 RMS 0.004734361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010043096 RMS 0.007101541 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.27D-02 DEPred=-1.23D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 5.0454D-01 8.5993D-01 Trust test= 1.03D+00 RLast= 2.87D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.24070 R2 -0.01340 0.24070 A1 0.00000 0.00000 0.02617 A2 0.00000 0.00000 0.00000 0.02617 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02617 0.02617 0.22730 0.25410 RFO step: Lambda= 0.00000000D+00 EMin= 2.61712574D-02 Quartic linear search produced a step of 0.29600. Iteration 1 RMS(Cart)= 0.04242249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.69D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45146 0.01004 0.05999 0.00000 0.05999 2.51146 R2 2.45146 0.01004 0.05999 0.00000 0.05999 2.51146 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010043 0.000450 NO RMS Force 0.007102 0.000300 NO Maximum Displacement 0.059994 0.001800 NO RMS Displacement 0.042422 0.001200 NO Predicted change in Energy=-3.869484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 -0.278638 -0.015480 0.000000 2 1 0 1.050367 -0.015480 0.000000 3 1 0 -1.607643 -0.015480 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Be 0.000000 2 H 1.329005 0.000000 3 H 1.329005 2.658009 0.000000 Stoichiometry BeH2 Framework group D*H[O(Be),C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.329005 3 1 0 0.000000 0.000000 -1.329005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 141.9544437 141.9544437 Standard basis: 6-31G(d,p) (6D, 7F) There are 9 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 25 basis functions, 42 primitive gaussians, 25 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 3.3844922517 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 25 RedAO= T EigKep= 3.68D-02 NBF= 9 1 2 2 0 5 3 3 NBsUse= 25 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 2 2 0 5 3 3 Initial guess from the checkpoint file: "H:\1styearlab\ahp_beh2_optf_pop1.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 (SGG) (SGG) (SGU) Virtual (SGG) (SGG) (DLTG) (SGG) (SGG) (SGG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (SGU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) ExpMin= 8.23D-02 ExpMax= 1.26D+03 ExpMxC= 1.90D+02 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=938725. 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) = -15.9182247175 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0115 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 4 0.000000000 0.000000000 0.000000000 2 1 -0.000180967 0.000000000 0.000000000 3 1 0.000180967 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180967 RMS 0.000085309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000180967 RMS 0.000127963 Search for a local minimum. Step number 3 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 3 DE= -5.78D-04 DEPred=-3.87D-04 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 8.48D-02 DXNew= 8.4853D-01 2.5453D-01 Trust test= 1.49D+00 RLast= 8.48D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.21226 R2 -0.04184 0.21226 A1 0.00000 0.00000 0.02617 A2 0.00000 0.00000 0.00000 0.02617 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02617 0.02617 0.17042 0.25410 RFO step: Lambda= 0.00000000D+00 EMin= 2.61712574D-02 Quartic linear search produced a step of -0.01888. Iteration 1 RMS(Cart)= 0.00080106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.78D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51146 -0.00018 -0.00113 0.00000 -0.00113 2.51032 R2 2.51146 -0.00018 -0.00113 0.00000 -0.00113 2.51032 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.001133 0.001800 YES RMS Displacement 0.000801 0.001200 YES Predicted change in Energy=-1.913118D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.329 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.329 -DE/DX = -0.0002 ! ! A1 L(2,1,3,-2,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 -0.278638 -0.015480 0.000000 2 1 0 1.050367 -0.015480 0.000000 3 1 0 -1.607643 -0.015480 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Be 0.000000 2 H 1.329005 0.000000 3 H 1.329005 2.658009 0.000000 Stoichiometry BeH2 Framework group D*H[O(Be),C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.329005 3 1 0 0.000000 0.000000 -1.329005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 141.9544437 141.9544437 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGG) (SGU) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -4.03604 -0.34891 -0.31274 Alpha virt. eigenvalues -- -0.02541 -0.02541 0.08754 0.18954 0.30375 Alpha virt. eigenvalues -- 0.30467 0.30467 0.39869 0.74277 0.80537 Alpha virt. eigenvalues -- 0.80537 0.88809 0.88809 1.19644 1.60041 Alpha virt. eigenvalues -- 2.12503 2.12503 2.42087 2.42087 2.62195 Alpha virt. eigenvalues -- 2.71634 3.41663 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGG)--O (SGU)--O (PIU)--V (PIU)--V Eigenvalues -- -4.03604 -0.34891 -0.31274 -0.02541 -0.02541 1 1 Be 1S 0.99436 -0.19204 0.00000 0.00000 0.00000 2 2S 0.06887 0.25143 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.41633 4 2PY 0.00000 0.00000 0.00000 0.41633 0.00000 5 2PZ 0.00000 0.00000 0.38628 0.00000 0.00000 6 3S -0.01611 0.28891 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.66854 8 3PY 0.00000 0.00000 0.00000 0.66854 0.00000 9 3PZ 0.00000 0.00000 0.15014 0.00000 0.00000 10 4XX -0.01503 -0.01951 0.00000 0.00000 0.00000 11 4YY -0.01503 -0.01951 0.00000 0.00000 0.00000 12 4ZZ -0.01445 0.04388 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00030 0.20389 0.24422 0.00000 0.00000 17 2S 0.00022 0.21704 0.19705 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.01308 19 3PY 0.00000 0.00000 0.00000 0.01308 0.00000 20 3PZ -0.00109 -0.00540 -0.00822 0.00000 0.00000 21 3 H 1S 0.00030 0.20389 -0.24422 0.00000 0.00000 22 2S 0.00022 0.21704 -0.19705 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.01308 24 3PY 0.00000 0.00000 0.00000 0.01308 0.00000 25 3PZ 0.00109 0.00540 -0.00822 0.00000 0.00000 6 7 8 9 10 (SGG)--V (SGU)--V (SGG)--V (PIU)--V (PIU)--V Eigenvalues -- 0.08754 0.18954 0.30375 0.30467 0.30467 1 1 Be 1S -0.11768 0.00000 -0.01194 0.00000 0.00000 2 2S -0.08080 0.00000 2.12983 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 1.27592 4 2PY 0.00000 0.00000 0.00000 1.27592 0.00000 5 2PZ 0.00000 -0.54753 0.00000 0.00000 0.00000 6 3S 1.83272 0.00000 -1.57330 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -1.16808 8 3PY 0.00000 0.00000 0.00000 -1.16808 0.00000 9 3PZ 0.00000 2.37579 0.00000 0.00000 0.00000 10 4XX 0.03757 0.00000 -0.09086 0.00000 0.00000 11 4YY 0.03757 0.00000 -0.09086 0.00000 0.00000 12 4ZZ 0.00758 0.00000 -0.01194 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.17668 -0.08794 0.05065 0.00000 0.00000 17 2S -0.99242 -1.13872 -0.25483 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.01141 19 3PY 0.00000 0.00000 0.00000 0.01141 0.00000 20 3PZ 0.00137 0.01771 -0.00556 0.00000 0.00000 21 3 H 1S -0.17668 0.08794 0.05065 0.00000 0.00000 22 2S -0.99242 1.13872 -0.25483 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.01141 24 3PY 0.00000 0.00000 0.00000 0.01141 0.00000 25 3PZ -0.00137 0.01771 0.00556 0.00000 0.00000 11 12 13 14 15 (SGU)--V (SGG)--V (PIG)--V (PIG)--V (DLTG)-- Eigenvalues -- 0.39869 0.74277 0.80537 0.80537 0.88809 1 1 Be 1S 0.00000 0.05338 0.00000 0.00000 0.00000 2 2S 0.00000 -0.52491 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 0.00000 5 2PZ -1.31342 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.74346 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 0.00000 9 3PZ -1.65441 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.27959 0.00000 0.00000 0.86603 11 4YY 0.00000 -0.27959 0.00000 0.00000 -0.86603 12 4ZZ 0.00000 0.79292 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.93959 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.93959 0.00000 16 2 H 1S 0.06265 0.53835 0.00000 0.00000 0.00000 17 2S 2.03868 -1.42112 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.09710 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.09710 0.00000 20 3PZ 0.03211 0.05945 0.00000 0.00000 0.00000 21 3 H 1S -0.06265 0.53835 0.00000 0.00000 0.00000 22 2S -2.03868 -1.42112 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 -0.09710 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 -0.09710 0.00000 25 3PZ 0.03211 -0.05945 0.00000 0.00000 0.00000 16 17 18 19 20 (DLTG)-- (SGU)--V (SGG)--V (PIU)--V (PIU)--V Eigenvalues -- 0.88809 1.19644 1.60041 2.12503 2.12503 1 1 Be 1S 0.00000 0.00000 0.10004 0.00000 0.00000 2 2S 0.00000 0.00000 -0.76488 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.18137 4 2PY 0.00000 0.00000 0.00000 -0.18137 0.00000 5 2PZ 0.00000 0.25373 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.16420 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.05536 8 3PY 0.00000 0.00000 0.00000 -0.05536 0.00000 9 3PZ 0.00000 -1.93221 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.76558 0.00000 0.00000 11 4YY 0.00000 0.00000 0.76558 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.67324 0.00000 0.00000 13 4XY 1.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -1.07869 0.85255 0.00000 0.00000 17 2S 0.00000 2.17939 -0.42292 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.72093 19 3PY 0.00000 0.00000 0.00000 0.72093 0.00000 20 3PZ 0.00000 -0.00450 0.18498 0.00000 0.00000 21 3 H 1S 0.00000 1.07869 0.85255 0.00000 0.00000 22 2S 0.00000 -2.17939 -0.42292 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.72093 24 3PY 0.00000 0.00000 0.00000 0.72093 0.00000 25 3PZ 0.00000 -0.00450 -0.18498 0.00000 0.00000 21 22 23 24 25 (PIG)--V (PIG)--V (SGG)--V (SGU)--V (SGG)--V Eigenvalues -- 2.42087 2.42087 2.62195 2.71634 3.41663 1 1 Be 1S 0.00000 0.00000 -0.30008 0.00000 0.05250 2 2S 0.00000 0.00000 6.66869 0.00000 -0.92049 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 1.02703 0.00000 6 3S 0.00000 0.00000 -0.30908 0.00000 0.40021 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.47143 0.00000 10 4XX 0.00000 0.00000 -2.78278 0.00000 0.15824 11 4YY 0.00000 0.00000 -2.78278 0.00000 0.15824 12 4ZZ 0.00000 0.00000 -2.90624 0.00000 2.35761 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.53573 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.53573 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.21330 -0.02654 -0.76971 17 2S 0.00000 0.00000 -0.18996 -0.92326 -0.49902 18 3PX 0.75861 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.75861 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.08545 0.83422 1.03236 21 3 H 1S 0.00000 0.00000 0.21330 0.02654 -0.76971 22 2S 0.00000 0.00000 -0.18996 0.92326 -0.49902 23 3PX -0.75861 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.75861 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 -0.08545 0.83422 -1.03236 Density Matrix: 1 2 3 4 5 1 1 Be 1S 2.05126 2 2S 0.04040 0.13592 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.29842 6 3S -0.14301 0.14306 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 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11599 10 4XX -0.02240 -0.01188 0.00000 0.00000 0.00000 11 4YY -0.02240 -0.01188 0.00000 0.00000 0.00000 12 4ZZ -0.04560 0.02007 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.07771 0.10257 0.00000 0.00000 0.18868 17 2S -0.08293 0.10917 0.00000 0.00000 0.15223 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ -0.00009 -0.00286 0.00000 0.00000 -0.00635 21 3 H 1S -0.07771 0.10257 0.00000 0.00000 -0.18868 22 2S -0.08293 0.10917 0.00000 0.00000 -0.15223 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00009 0.00286 0.00000 0.00000 -0.00635 6 7 8 9 10 6 3S 0.16746 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.04509 10 4XX -0.01079 0.00000 0.00000 0.00000 0.00121 11 4YY -0.01079 0.00000 0.00000 0.00000 0.00121 12 4ZZ 0.02582 0.00000 0.00000 0.00000 -0.00128 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.11780 0.00000 0.00000 0.07334 -0.00797 17 2S 0.12540 0.00000 0.00000 0.05917 -0.00848 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ -0.00308 0.00000 0.00000 -0.00247 0.00024 21 3 H 1S 0.11780 0.00000 0.00000 -0.07334 -0.00797 22 2S 0.12540 0.00000 0.00000 -0.05917 -0.00848 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00308 0.00000 0.00000 -0.00247 -0.00024 11 12 13 14 15 11 4YY 0.00121 12 4ZZ -0.00128 0.00427 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00797 0.01788 0.00000 0.00000 0.00000 17 2S -0.00848 0.01904 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00024 -0.00044 0.00000 0.00000 0.00000 21 3 H 1S -0.00797 0.01788 0.00000 0.00000 0.00000 22 2S -0.00848 0.01904 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ -0.00024 0.00044 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.20244 17 2S 0.18476 0.17187 18 3PX 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 20 3PZ -0.00621 -0.00558 0.00000 0.00000 0.00020 21 3 H 1S -0.03615 -0.00774 0.00000 0.00000 0.00181 22 2S -0.00774 0.01656 0.00000 0.00000 0.00090 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ -0.00181 -0.00090 0.00000 0.00000 0.00007 21 22 23 24 25 21 3 H 1S 0.20244 22 2S 0.18476 0.17187 23 3PX 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00621 0.00558 0.00000 0.00000 0.00020 Full Mulliken population analysis: 1 2 3 4 5 1 1 Be 1S 2.05126 2 2S 0.00770 0.13592 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.29842 6 3S -0.02973 0.12464 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 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07761 10 4XX -0.00230 -0.00873 0.00000 0.00000 0.00000 11 4YY -0.00230 -0.00873 0.00000 0.00000 0.00000 12 4ZZ -0.00468 0.01475 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00209 0.02932 0.00000 0.00000 0.08033 17 2S -0.01054 0.06221 0.00000 0.00000 0.07505 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00052 0.00000 0.00000 0.00145 21 3 H 1S -0.00209 0.02932 0.00000 0.00000 0.08033 22 2S -0.01054 0.06221 0.00000 0.00000 0.07505 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00052 0.00000 0.00000 0.00145 6 7 8 9 10 6 3S 0.16746 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.04509 10 4XX -0.00674 0.00000 0.00000 0.00000 0.00121 11 4YY -0.00674 0.00000 0.00000 0.00000 0.00040 12 4ZZ 0.01614 0.00000 0.00000 0.00000 -0.00043 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03396 0.00000 0.00000 0.02725 -0.00060 17 2S 0.08182 0.00000 0.00000 0.03684 -0.00291 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00025 0.00000 0.00000 -0.00001 -0.00001 21 3 H 1S 0.03396 0.00000 0.00000 0.02725 -0.00060 22 2S 0.08182 0.00000 0.00000 0.03684 -0.00291 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00025 0.00000 0.00000 -0.00001 -0.00001 11 12 13 14 15 11 4YY 0.00121 12 4ZZ -0.00043 0.00427 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00060 0.00902 0.00000 0.00000 0.00000 17 2S -0.00291 0.01035 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ -0.00001 0.00014 0.00000 0.00000 0.00000 21 3 H 1S -0.00060 0.00902 0.00000 0.00000 0.00000 22 2S -0.00291 0.01035 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ -0.00001 0.00014 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.20244 17 2S 0.12162 0.17187 18 3PX 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 21 3 H 1S -0.00001 -0.00019 0.00000 0.00000 0.00000 22 2S -0.00019 0.00216 0.00000 0.00000 -0.00002 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20244 22 2S 0.12162 0.17187 23 3PX 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 Be 1S 1.99471 2 2S 0.44964 3 2PX 0.00000 4 2PY 0.00000 5 2PZ 0.68969 6 3S 0.49709 7 3PX 0.00000 8 3PY 0.00000 9 3PZ 0.25085 10 4XX -0.02363 11 4YY -0.02363 12 4ZZ 0.06865 13 4XY 0.00000 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.50045 17 2S 0.54536 18 3PX 0.00000 19 3PY 0.00000 20 3PZ 0.00251 21 3 H 1S 0.50045 22 2S 0.54536 23 3PX 0.00000 24 3PY 0.00000 25 3PZ 0.00251 Condensed to atoms (all electrons): 1 2 3 1 Be 3.045713 0.428825 0.428825 2 H 0.428825 0.617749 0.001744 3 H 0.428825 0.001744 0.617749 Mulliken charges: 1 1 Be 0.096637 2 H -0.048318 3 H -0.048318 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Be 0.000000 Electronic spatial extent (au): = 30.5934 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= -6.5835 YY= -6.5835 ZZ= -11.0148 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4771 YY= 1.4771 ZZ= -2.9542 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.7340 YYYY= -8.7340 ZZZZ= -42.0436 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9113 XXZZ= -8.8668 YYZZ= -8.8668 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.384492251698D+00 E-N=-4.284405678274D+01 KE= 1.573707575397D+01 Symmetry AG KE= 1.464491100714D+01 Symmetry B1G KE= 4.890289269896D-67 Symmetry B2G KE= 9.235448924701D-34 Symmetry B3G KE= 9.235448924701D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.092164746838D+00 Symmetry B2U KE= 9.392051775758D-34 Symmetry B3U KE= 9.392051775758D-34 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -4.036043 6.692904 2 (SGG)--O -0.348912 0.629551 3 (SGU)--O -0.312742 0.546082 4 (PIU)--V -0.025406 0.346889 5 (PIU)--V -0.025406 0.346889 6 (SGG)--V 0.087541 0.562308 7 (SGU)--V 0.189539 0.467961 8 (SGG)--V 0.303751 0.877490 9 (PIU)--V 0.304671 0.955811 10 (PIU)--V 0.304671 0.955811 11 (SGU)--V 0.398690 1.104874 12 (SGG)--V 0.742773 1.504887 13 (PIG)--V 0.805370 1.382972 14 (PIG)--V 0.805370 1.382972 15 (DLTG)--V 0.888092 1.400000 16 (DLTG)--V 0.888092 1.400000 17 (SGU)--V 1.196444 2.388183 18 (SGG)--V 1.600414 2.695402 19 (PIU)--V 2.125026 2.855487 20 (PIU)--V 2.125026 2.855487 21 (PIG)--V 2.420870 3.143081 22 (PIG)--V 2.420870 3.143081 23 (SGG)--V 2.621955 5.176749 24 (SGU)--V 2.716340 3.607657 25 (SGG)--V 3.416628 4.404714 Total kinetic energy from orbitals= 1.573707575397D+01 ******************************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: 2059 in NPA, 2599 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Be 1 S Cor( 1S) 1.99975 -3.99235 2 Be 1 S Val( 2S) 0.75561 -0.05369 3 Be 1 S Ryd( 3S) 0.00000 0.35451 4 Be 1 S Ryd( 4S) 0.00000 2.59297 5 Be 1 px Val( 2p) 0.00000 0.00806 6 Be 1 px Ryd( 3p) 0.00000 0.27236 7 Be 1 py Val( 2p) 0.00000 0.00806 8 Be 1 py Ryd( 3p) 0.00000 0.27236 9 Be 1 pz Val( 3p) 0.39560 0.40761 10 Be 1 pz Ryd( 2p) 0.00000 0.36984 11 Be 1 dxy Ryd( 3d) 0.00000 0.88809 12 Be 1 dxz Ryd( 3d) 0.00000 0.96682 13 Be 1 dyz Ryd( 3d) 0.00000 0.96682 14 Be 1 dx2y2 Ryd( 3d) 0.00000 0.88809 15 Be 1 dz2 Ryd( 3d) 0.00193 1.92494 16 H 2 S Val( 1S) 1.42236 -0.15712 17 H 2 S Ryd( 2S) 0.00077 0.85267 18 H 2 px Ryd( 2p) 0.00000 2.19164 19 H 2 py Ryd( 2p) 0.00000 2.19164 20 H 2 pz Ryd( 2p) 0.00043 2.79073 21 H 3 S Val( 1S) 1.42236 -0.15712 22 H 3 S Ryd( 2S) 0.00077 0.85267 23 H 3 px Ryd( 2p) 0.00000 2.19164 24 H 3 py Ryd( 2p) 0.00000 2.19164 25 H 3 pz Ryd( 2p) 0.00043 2.79073 WARNING: Population inversion found on atom Be 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Be 1 0.84711 1.99975 1.15121 0.00193 3.15289 H 2 -0.42355 0.00000 1.42236 0.00120 1.42355 H 3 -0.42355 0.00000 1.42236 0.00120 1.42355 ======================================================================= * Total * 0.00000 1.99975 3.99593 0.00432 6.00000 Natural Population -------------------------------------------------------- Core 1.99975 ( 99.9876% of 2) Valence 3.99593 ( 99.8982% of 4) Natural Minimal Basis 5.99568 ( 99.9280% of 6) Natural Rydberg Basis 0.00432 ( 0.0720% of 6) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Be 1 [core]2S( 0.76)3p( 0.40) H 2 1S( 1.42) H 3 1S( 1.42) 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 5.95764 0.04236 1 2 0 0 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99975 ( 99.988% of 2) Valence Lewis 3.95789 ( 98.947% of 4) ================== ============================ Total Lewis 5.95764 ( 99.294% of 6) ----------------------------------------------------- Valence non-Lewis 0.04069 ( 0.678% of 6) Rydberg non-Lewis 0.00167 ( 0.028% of 6) ================== ============================ Total non-Lewis 0.04236 ( 0.706% of 6) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97895) BD ( 1)Be 1 - H 2 ( 28.40%) 0.5329*Be 1 s( 49.87%)p 1.00( 50.00%)d 0.00( 0.13%) -0.0001 0.7062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 ( 71.60%) 0.8462* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0027 0.0000 0.0000 -0.0170 2. (1.97895) BD ( 1)Be 1 - H 3 ( 28.40%) 0.5329*Be 1 s( 49.87%)p 1.00( 50.00%)d 0.00( 0.13%) -0.0001 0.7062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 ( 71.60%) 0.8462* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0027 0.0000 0.0000 0.0170 3. (1.99975) CR ( 1)Be 1 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.00001) LP*( 1)Be 1 s( 0.25%)p 0.00( 0.00%)d99.99( 99.75%) 5. (0.00000) LP*( 2)Be 1 s(100.00%) 6. (0.00000) RY*( 1)Be 1 s( 0.00%)p 1.00(100.00%) 7. (0.00000) RY*( 2)Be 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3)Be 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4)Be 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5)Be 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6)Be 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 12. (0.00000) RY*( 7)Be 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 8)Be 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 9)Be 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10)Be 1 s(100.00%) 16. (0.00082) RY*( 1) H 2 s( 94.85%)p 0.05( 5.15%) 0.0065 0.9739 0.0000 0.0000 0.2269 17. (0.00001) RY*( 2) H 2 s( 5.18%)p18.31( 94.82%) 18. (0.00000) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00082) RY*( 1) H 3 s( 94.85%)p 0.05( 5.15%) 0.0065 0.9739 0.0000 0.0000 -0.2269 21. (0.00001) RY*( 2) H 3 s( 5.18%)p18.31( 94.82%) 22. (0.00000) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 24. (0.02034) BD*( 1)Be 1 - H 2 ( 71.60%) 0.8462*Be 1 s( 49.87%)p 1.00( 50.00%)d 0.00( 0.13%) -0.0001 0.7062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 ( 28.40%) -0.5329* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0027 0.0000 0.0000 -0.0170 25. (0.02034) BD*( 1)Be 1 - H 3 ( 71.60%) 0.8462*Be 1 s( 49.87%)p 1.00( 50.00%)d 0.00( 0.13%) -0.0001 0.7062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 ( 28.40%) -0.5329* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0027 0.0000 0.0000 0.0170 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)Be 1 - H 2 / 20. RY*( 1) H 3 2.29 1.29 0.049 1. BD ( 1)Be 1 - H 2 / 24. BD*( 1)Be 1 - H 2 0.54 0.71 0.018 1. BD ( 1)Be 1 - H 2 / 25. BD*( 1)Be 1 - H 3 10.46 0.71 0.077 2. BD ( 1)Be 1 - H 3 / 16. RY*( 1) H 2 2.29 1.29 0.049 2. BD ( 1)Be 1 - H 3 / 24. BD*( 1)Be 1 - H 2 10.46 0.71 0.077 2. BD ( 1)Be 1 - H 3 / 25. BD*( 1)Be 1 - H 3 0.54 0.71 0.018 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2Be) 1. BD ( 1)Be 1 - H 2 1.97895 -0.34357 25(g),20(v),24(g) 2. BD ( 1)Be 1 - H 3 1.97895 -0.34357 24(g),16(v),25(g) 3. CR ( 1)Be 1 1.99975 -3.99243 4. LP*( 1)Be 1 0.00001 1.91429 5. LP*( 2)Be 1 0.00000 2.59297 6. RY*( 1)Be 1 0.00000 0.00806 7. RY*( 2)Be 1 0.00000 0.27236 8. RY*( 3)Be 1 0.00000 0.00806 9. RY*( 4)Be 1 0.00000 0.27236 10. RY*( 5)Be 1 0.00000 0.36984 11. RY*( 6)Be 1 0.00000 0.88809 12. RY*( 7)Be 1 0.00000 0.96682 13. RY*( 8)Be 1 0.00000 0.96682 14. RY*( 9)Be 1 0.00000 0.88809 15. RY*( 10)Be 1 0.00000 0.35451 16. RY*( 1) H 2 0.00082 0.94744 17. RY*( 2) H 2 0.00001 2.69591 18. RY*( 3) H 2 0.00000 2.19164 19. RY*( 4) H 2 0.00000 2.19164 20. RY*( 1) H 3 0.00082 0.94744 21. RY*( 2) H 3 0.00001 2.69591 22. RY*( 3) H 3 0.00000 2.19164 23. RY*( 4) H 3 0.00000 2.19164 24. BD*( 1)Be 1 - H 2 0.02034 0.36882 25. BD*( 1)Be 1 - H 3 0.02034 0.36882 ------------------------------- Total Lewis 5.95764 ( 99.2940%) Valence non-Lewis 0.04069 ( 0.6782%) Rydberg non-Lewis 0.00167 ( 0.0278%) ------------------------------- Total unit 1 6.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-003|FOpt|RB3LYP|6-31G(d,p)|Be1H2|AHP301 8|08-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine pop=(full,nbo)||Title Card Required||0,1|Be,-0.278637 77,-0.01547988,0.|H,1.0503669783,-0.01547988,0.|H,-1.6076425183,-0.015 47988,0.||Version=EM64W-G09RevD.01|State=1-SGG|HF=-15.9182247|RMSD=1.2 68e-009|RMSF=8.531e-005|Dipole=0.,0.,0.|Quadrupole=-2.1963957,1.098197 9,1.0981979,0.,0.,0.|PG=D*H [O(Be1),C*(H1.H1)]||@ SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 08 11:39:03 2019. 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: "H:\1styearlab\ahp_beh2_optf_pop1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Be,0,-0.27863777,-0.01547988,0. H,0,1.0503669783,-0.01547988,0. H,0,-1.6076425183,-0.01547988,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.329 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.329 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-2,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-3,-2) 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 4 0 -0.278638 -0.015480 0.000000 2 1 0 1.050367 -0.015480 0.000000 3 1 0 -1.607643 -0.015480 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Be 0.000000 2 H 1.329005 0.000000 3 H 1.329005 2.658009 0.000000 Stoichiometry BeH2 Framework group D*H[O(Be),C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.329005 3 1 0 0.000000 0.000000 -1.329005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 141.9544437 141.9544437 Standard basis: 6-31G(d,p) (6D, 7F) There are 9 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 25 basis functions, 42 primitive gaussians, 25 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 3.3844922517 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 25 RedAO= T EigKep= 3.68D-02 NBF= 9 1 2 2 0 5 3 3 NBsUse= 25 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 2 2 0 5 3 3 Initial guess from the checkpoint file: "H:\1styearlab\ahp_beh2_optf_pop1.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 (SGG) (SGG) (SGU) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) Keep R1 ints in memory in symmetry-blocked form, NReq=938725. 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) = -15.9182247175 A.U. after 1 cycles NFock= 1 Conv=0.24D-09 -V/T= 2.0115 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 25 NBasis= 25 NAE= 3 NBE= 3 NFC= 0 NFV= 0 NROrb= 25 NOA= 3 NOB= 3 NVA= 22 NVB= 22 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 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=915990. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 7.33D-16 1.11D-08 XBig12= 1.22D+01 3.42D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 7.33D-16 1.11D-08 XBig12= 4.28D-02 1.46D-01. 9 vectors produced by pass 2 Test12= 7.33D-16 1.11D-08 XBig12= 3.13D-05 3.09D-03. 7 vectors produced by pass 3 Test12= 7.33D-16 1.11D-08 XBig12= 1.34D-08 6.69D-05. 5 vectors produced by pass 4 Test12= 7.33D-16 1.11D-08 XBig12= 1.37D-11 2.09D-06. 2 vectors produced by pass 5 Test12= 7.33D-16 1.11D-08 XBig12= 3.43D-14 1.05D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 41 with 9 vectors. Isotropic polarizability for W= 0.000000 15.39 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 (SGG) (SGG) (SGU) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -4.03604 -0.34891 -0.31274 Alpha virt. eigenvalues -- -0.02541 -0.02541 0.08754 0.18954 0.30375 Alpha virt. eigenvalues -- 0.30467 0.30467 0.39869 0.74277 0.80537 Alpha virt. eigenvalues -- 0.80537 0.88809 0.88809 1.19644 1.60041 Alpha virt. eigenvalues -- 2.12503 2.12503 2.42087 2.42087 2.62195 Alpha virt. eigenvalues -- 2.71634 3.41663 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGG)--O (SGU)--O (PIU)--V (PIU)--V Eigenvalues -- -4.03604 -0.34891 -0.31274 -0.02541 -0.02541 1 1 Be 1S 0.99436 -0.19204 0.00000 0.00000 0.00000 2 2S 0.06887 0.25143 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.41633 4 2PY 0.00000 0.00000 0.00000 0.41633 0.00000 5 2PZ 0.00000 0.00000 0.38628 0.00000 0.00000 6 3S -0.01611 0.28891 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.66854 8 3PY 0.00000 0.00000 0.00000 0.66854 0.00000 9 3PZ 0.00000 0.00000 0.15014 0.00000 0.00000 10 4XX -0.01503 -0.01951 0.00000 0.00000 0.00000 11 4YY -0.01503 -0.01951 0.00000 0.00000 0.00000 12 4ZZ -0.01445 0.04388 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00030 0.20389 0.24422 0.00000 0.00000 17 2S 0.00022 0.21704 0.19705 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.01308 19 3PY 0.00000 0.00000 0.00000 0.01308 0.00000 20 3PZ -0.00109 -0.00540 -0.00822 0.00000 0.00000 21 3 H 1S 0.00030 0.20389 -0.24422 0.00000 0.00000 22 2S 0.00022 0.21704 -0.19705 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.01308 24 3PY 0.00000 0.00000 0.00000 0.01308 0.00000 25 3PZ 0.00109 0.00540 -0.00822 0.00000 0.00000 6 7 8 9 10 (SGG)--V (SGU)--V (SGG)--V (PIU)--V (PIU)--V Eigenvalues -- 0.08754 0.18954 0.30375 0.30467 0.30467 1 1 Be 1S -0.11768 0.00000 -0.01194 0.00000 0.00000 2 2S -0.08080 0.00000 2.12983 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 1.27592 4 2PY 0.00000 0.00000 0.00000 1.27592 0.00000 5 2PZ 0.00000 -0.54753 0.00000 0.00000 0.00000 6 3S 1.83272 0.00000 -1.57330 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -1.16808 8 3PY 0.00000 0.00000 0.00000 -1.16808 0.00000 9 3PZ 0.00000 2.37579 0.00000 0.00000 0.00000 10 4XX 0.03757 0.00000 -0.09086 0.00000 0.00000 11 4YY 0.03757 0.00000 -0.09086 0.00000 0.00000 12 4ZZ 0.00758 0.00000 -0.01194 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.17668 -0.08794 0.05065 0.00000 0.00000 17 2S -0.99242 -1.13872 -0.25483 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.01141 19 3PY 0.00000 0.00000 0.00000 0.01141 0.00000 20 3PZ 0.00137 0.01771 -0.00556 0.00000 0.00000 21 3 H 1S -0.17668 0.08794 0.05065 0.00000 0.00000 22 2S -0.99242 1.13872 -0.25483 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.01141 24 3PY 0.00000 0.00000 0.00000 0.01141 0.00000 25 3PZ -0.00137 0.01771 0.00556 0.00000 0.00000 11 12 13 14 15 (SGU)--V (SGG)--V (PIG)--V (PIG)--V (DLTG)-- Eigenvalues -- 0.39869 0.74277 0.80537 0.80537 0.88809 1 1 Be 1S 0.00000 0.05338 0.00000 0.00000 0.00000 2 2S 0.00000 -0.52491 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 0.00000 5 2PZ -1.31342 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.74346 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 0.00000 9 3PZ -1.65441 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.27959 0.00000 0.00000 0.86603 11 4YY 0.00000 -0.27959 0.00000 0.00000 -0.86603 12 4ZZ 0.00000 0.79292 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.93959 0.00000 15 4YZ 0.00000 0.00000 0.93959 0.00000 0.00000 16 2 H 1S 0.06265 0.53835 0.00000 0.00000 0.00000 17 2S 2.03868 -1.42112 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.09710 0.00000 19 3PY 0.00000 0.00000 0.09710 0.00000 0.00000 20 3PZ 0.03211 0.05945 0.00000 0.00000 0.00000 21 3 H 1S -0.06265 0.53835 0.00000 0.00000 0.00000 22 2S -2.03868 -1.42112 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 -0.09710 0.00000 24 3PY 0.00000 0.00000 -0.09710 0.00000 0.00000 25 3PZ 0.03211 -0.05945 0.00000 0.00000 0.00000 16 17 18 19 20 (DLTG)-- (SGU)--V (SGG)--V (PIU)--V (PIU)--V Eigenvalues -- 0.88809 1.19644 1.60041 2.12503 2.12503 1 1 Be 1S 0.00000 0.00000 0.10004 0.00000 0.00000 2 2S 0.00000 0.00000 -0.76488 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.18137 4 2PY 0.00000 0.00000 0.00000 -0.18137 0.00000 5 2PZ 0.00000 0.25373 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.16420 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.05536 8 3PY 0.00000 0.00000 0.00000 -0.05536 0.00000 9 3PZ 0.00000 -1.93221 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.76558 0.00000 0.00000 11 4YY 0.00000 0.00000 0.76558 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.67324 0.00000 0.00000 13 4XY 1.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -1.07869 0.85255 0.00000 0.00000 17 2S 0.00000 2.17939 -0.42292 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.72093 19 3PY 0.00000 0.00000 0.00000 0.72093 0.00000 20 3PZ 0.00000 -0.00450 0.18498 0.00000 0.00000 21 3 H 1S 0.00000 1.07869 0.85255 0.00000 0.00000 22 2S 0.00000 -2.17939 -0.42292 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.72093 24 3PY 0.00000 0.00000 0.00000 0.72093 0.00000 25 3PZ 0.00000 -0.00450 -0.18498 0.00000 0.00000 21 22 23 24 25 (PIG)--V (PIG)--V (SGG)--V (SGU)--V (SGG)--V Eigenvalues -- 2.42087 2.42087 2.62195 2.71634 3.41663 1 1 Be 1S 0.00000 0.00000 -0.30008 0.00000 0.05250 2 2S 0.00000 0.00000 6.66869 0.00000 -0.92049 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 1.02703 0.00000 6 3S 0.00000 0.00000 -0.30908 0.00000 0.40021 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.47143 0.00000 10 4XX 0.00000 0.00000 -2.78278 0.00000 0.15824 11 4YY 0.00000 0.00000 -2.78278 0.00000 0.15824 12 4ZZ 0.00000 0.00000 -2.90624 0.00000 2.35761 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.53573 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.53573 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.21330 -0.02654 -0.76971 17 2S 0.00000 0.00000 -0.18996 -0.92326 -0.49902 18 3PX 0.75861 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.75861 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.08545 0.83422 1.03236 21 3 H 1S 0.00000 0.00000 0.21330 0.02654 -0.76971 22 2S 0.00000 0.00000 -0.18996 0.92326 -0.49902 23 3PX -0.75861 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.75861 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 -0.08545 0.83422 -1.03236 Density Matrix: 1 2 3 4 5 1 1 Be 1S 2.05126 2 2S 0.04040 0.13592 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.29842 6 3S -0.14301 0.14306 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 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11599 10 4XX -0.02240 -0.01188 0.00000 0.00000 0.00000 11 4YY -0.02240 -0.01188 0.00000 0.00000 0.00000 12 4ZZ -0.04560 0.02007 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.07771 0.10257 0.00000 0.00000 0.18868 17 2S -0.08293 0.10917 0.00000 0.00000 0.15223 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ -0.00009 -0.00286 0.00000 0.00000 -0.00635 21 3 H 1S -0.07771 0.10257 0.00000 0.00000 -0.18868 22 2S -0.08293 0.10917 0.00000 0.00000 -0.15223 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00009 0.00286 0.00000 0.00000 -0.00635 6 7 8 9 10 6 3S 0.16746 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.04509 10 4XX -0.01079 0.00000 0.00000 0.00000 0.00121 11 4YY -0.01079 0.00000 0.00000 0.00000 0.00121 12 4ZZ 0.02582 0.00000 0.00000 0.00000 -0.00128 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.11780 0.00000 0.00000 0.07334 -0.00797 17 2S 0.12540 0.00000 0.00000 0.05917 -0.00848 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ -0.00308 0.00000 0.00000 -0.00247 0.00024 21 3 H 1S 0.11780 0.00000 0.00000 -0.07334 -0.00797 22 2S 0.12540 0.00000 0.00000 -0.05917 -0.00848 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00308 0.00000 0.00000 -0.00247 -0.00024 11 12 13 14 15 11 4YY 0.00121 12 4ZZ -0.00128 0.00427 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00797 0.01788 0.00000 0.00000 0.00000 17 2S -0.00848 0.01904 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00024 -0.00044 0.00000 0.00000 0.00000 21 3 H 1S -0.00797 0.01788 0.00000 0.00000 0.00000 22 2S -0.00848 0.01904 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ -0.00024 0.00044 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.20244 17 2S 0.18476 0.17187 18 3PX 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 20 3PZ -0.00621 -0.00558 0.00000 0.00000 0.00020 21 3 H 1S -0.03615 -0.00774 0.00000 0.00000 0.00181 22 2S -0.00774 0.01656 0.00000 0.00000 0.00090 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ -0.00181 -0.00090 0.00000 0.00000 0.00007 21 22 23 24 25 21 3 H 1S 0.20244 22 2S 0.18476 0.17187 23 3PX 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00621 0.00558 0.00000 0.00000 0.00020 Full Mulliken population analysis: 1 2 3 4 5 1 1 Be 1S 2.05126 2 2S 0.00770 0.13592 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.29842 6 3S -0.02973 0.12464 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 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07761 10 4XX -0.00230 -0.00873 0.00000 0.00000 0.00000 11 4YY -0.00230 -0.00873 0.00000 0.00000 0.00000 12 4ZZ -0.00468 0.01475 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00209 0.02932 0.00000 0.00000 0.08033 17 2S -0.01054 0.06221 0.00000 0.00000 0.07505 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00052 0.00000 0.00000 0.00145 21 3 H 1S -0.00209 0.02932 0.00000 0.00000 0.08033 22 2S -0.01054 0.06221 0.00000 0.00000 0.07505 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00052 0.00000 0.00000 0.00145 6 7 8 9 10 6 3S 0.16746 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.04509 10 4XX -0.00674 0.00000 0.00000 0.00000 0.00121 11 4YY -0.00674 0.00000 0.00000 0.00000 0.00040 12 4ZZ 0.01614 0.00000 0.00000 0.00000 -0.00043 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03396 0.00000 0.00000 0.02725 -0.00060 17 2S 0.08182 0.00000 0.00000 0.03684 -0.00291 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00025 0.00000 0.00000 -0.00001 -0.00001 21 3 H 1S 0.03396 0.00000 0.00000 0.02725 -0.00060 22 2S 0.08182 0.00000 0.00000 0.03684 -0.00291 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00025 0.00000 0.00000 -0.00001 -0.00001 11 12 13 14 15 11 4YY 0.00121 12 4ZZ -0.00043 0.00427 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00060 0.00902 0.00000 0.00000 0.00000 17 2S -0.00291 0.01035 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ -0.00001 0.00014 0.00000 0.00000 0.00000 21 3 H 1S -0.00060 0.00902 0.00000 0.00000 0.00000 22 2S -0.00291 0.01035 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ -0.00001 0.00014 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.20244 17 2S 0.12162 0.17187 18 3PX 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 21 3 H 1S -0.00001 -0.00019 0.00000 0.00000 0.00000 22 2S -0.00019 0.00216 0.00000 0.00000 -0.00002 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20244 22 2S 0.12162 0.17187 23 3PX 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 Be 1S 1.99471 2 2S 0.44964 3 2PX 0.00000 4 2PY 0.00000 5 2PZ 0.68969 6 3S 0.49709 7 3PX 0.00000 8 3PY 0.00000 9 3PZ 0.25085 10 4XX -0.02363 11 4YY -0.02363 12 4ZZ 0.06865 13 4XY 0.00000 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.50045 17 2S 0.54536 18 3PX 0.00000 19 3PY 0.00000 20 3PZ 0.00251 21 3 H 1S 0.50045 22 2S 0.54536 23 3PX 0.00000 24 3PY 0.00000 25 3PZ 0.00251 Condensed to atoms (all electrons): 1 2 3 1 Be 3.045713 0.428825 0.428825 2 H 0.428825 0.617749 0.001744 3 H 0.428825 0.001744 0.617749 Mulliken charges: 1 1 Be 0.096637 2 H -0.048318 3 H -0.048318 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Be 0.000000 APT charges: 1 1 Be 0.642220 2 H -0.321110 3 H -0.321110 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Be 0.000000 Electronic spatial extent (au): = 30.5934 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= -6.5835 YY= -6.5835 ZZ= -11.0148 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4771 YY= 1.4771 ZZ= -2.9542 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.7340 YYYY= -8.7340 ZZZZ= -42.0436 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9113 XXZZ= -8.8668 YYZZ= -8.8668 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.384492251698D+00 E-N=-4.284405679576D+01 KE= 1.573707576211D+01 Symmetry AG KE= 1.464491101111D+01 Symmetry B1G KE=-2.751681265405D-51 Symmetry B2G KE= 9.235449000097D-34 Symmetry B3G KE= 9.235449000097D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.092164750999D+00 Symmetry B2U KE= 9.392051753219D-34 Symmetry B3U KE= 9.392051753219D-34 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -4.036043 6.692904 2 (SGG)--O -0.348912 0.629551 3 (SGU)--O -0.312742 0.546082 4 (PIU)--V -0.025406 0.346889 5 (PIU)--V -0.025406 0.346889 6 (SGG)--V 0.087541 0.562308 7 (SGU)--V 0.189539 0.467961 8 (SGG)--V 0.303751 0.877490 9 (PIU)--V 0.304671 0.955811 10 (PIU)--V 0.304671 0.955811 11 (SGU)--V 0.398690 1.104874 12 (SGG)--V 0.742773 1.504887 13 (PIG)--V 0.805370 1.382972 14 (PIG)--V 0.805370 1.382972 15 (DLTG)--V 0.888092 1.400000 16 (DLTG)--V 0.888092 1.400000 17 (SGU)--V 1.196444 2.388183 18 (SGG)--V 1.600414 2.695402 19 (PIU)--V 2.125026 2.855487 20 (PIU)--V 2.125026 2.855487 21 (PIG)--V 2.420870 3.143081 22 (PIG)--V 2.420870 3.143081 23 (SGG)--V 2.621955 5.176749 24 (SGU)--V 2.716340 3.607657 25 (SGG)--V 3.416628 4.404714 Total kinetic energy from orbitals= 1.573707576211D+01 Exact polarizability: 14.971 0.000 14.971 0.000 0.000 16.238 Approx polarizability: 17.310 0.000 17.310 0.000 0.000 17.930 ******************************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: 2059 in NPA, 2599 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Be 1 S Cor( 1S) 1.99975 -3.99235 2 Be 1 S Val( 2S) 0.75561 -0.05369 3 Be 1 S Ryd( 3S) 0.00000 0.35451 4 Be 1 S Ryd( 4S) 0.00000 2.59297 5 Be 1 px Val( 2p) 0.00000 0.00806 6 Be 1 px Ryd( 3p) 0.00000 0.27236 7 Be 1 py Val( 2p) 0.00000 0.00806 8 Be 1 py Ryd( 3p) 0.00000 0.27236 9 Be 1 pz Val( 3p) 0.39560 0.40761 10 Be 1 pz Ryd( 2p) 0.00000 0.36984 11 Be 1 dxy Ryd( 3d) 0.00000 0.88809 12 Be 1 dxz Ryd( 3d) 0.00000 0.96682 13 Be 1 dyz Ryd( 3d) 0.00000 0.96682 14 Be 1 dx2y2 Ryd( 3d) 0.00000 0.88809 15 Be 1 dz2 Ryd( 3d) 0.00193 1.92494 16 H 2 S Val( 1S) 1.42236 -0.15712 17 H 2 S Ryd( 2S) 0.00077 0.85267 18 H 2 px Ryd( 2p) 0.00000 2.19164 19 H 2 py Ryd( 2p) 0.00000 2.19164 20 H 2 pz Ryd( 2p) 0.00043 2.79073 21 H 3 S Val( 1S) 1.42236 -0.15712 22 H 3 S Ryd( 2S) 0.00077 0.85267 23 H 3 px Ryd( 2p) 0.00000 2.19164 24 H 3 py Ryd( 2p) 0.00000 2.19164 25 H 3 pz Ryd( 2p) 0.00043 2.79073 WARNING: Population inversion found on atom Be 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Be 1 0.84711 1.99975 1.15121 0.00193 3.15289 H 2 -0.42355 0.00000 1.42236 0.00120 1.42355 H 3 -0.42355 0.00000 1.42236 0.00120 1.42355 ======================================================================= * Total * 0.00000 1.99975 3.99593 0.00432 6.00000 Natural Population -------------------------------------------------------- Core 1.99975 ( 99.9876% of 2) Valence 3.99593 ( 99.8982% of 4) Natural Minimal Basis 5.99568 ( 99.9280% of 6) Natural Rydberg Basis 0.00432 ( 0.0720% of 6) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Be 1 [core]2S( 0.76)3p( 0.40) H 2 1S( 1.42) H 3 1S( 1.42) 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 5.95764 0.04236 1 2 0 0 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99975 ( 99.988% of 2) Valence Lewis 3.95789 ( 98.947% of 4) ================== ============================ Total Lewis 5.95764 ( 99.294% of 6) ----------------------------------------------------- Valence non-Lewis 0.04069 ( 0.678% of 6) Rydberg non-Lewis 0.00167 ( 0.028% of 6) ================== ============================ Total non-Lewis 0.04236 ( 0.706% of 6) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97895) BD ( 1)Be 1 - H 2 ( 28.40%) 0.5329*Be 1 s( 49.87%)p 1.00( 50.00%)d 0.00( 0.13%) -0.0001 0.7062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 ( 71.60%) 0.8462* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0027 0.0000 0.0000 -0.0170 2. (1.97895) BD ( 1)Be 1 - H 3 ( 28.40%) 0.5329*Be 1 s( 49.87%)p 1.00( 50.00%)d 0.00( 0.13%) -0.0001 0.7062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 ( 71.60%) 0.8462* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0027 0.0000 0.0000 0.0170 3. (1.99975) CR ( 1)Be 1 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.00001) LP*( 1)Be 1 s( 0.25%)p 0.00( 0.00%)d99.99( 99.75%) 5. (0.00000) LP*( 2)Be 1 s(100.00%) 6. (0.00000) RY*( 1)Be 1 s( 0.00%)p 1.00(100.00%) 7. (0.00000) RY*( 2)Be 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3)Be 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4)Be 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5)Be 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6)Be 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 12. (0.00000) RY*( 7)Be 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 8)Be 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 9)Be 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10)Be 1 s(100.00%) 16. (0.00082) RY*( 1) H 2 s( 94.85%)p 0.05( 5.15%) 0.0065 0.9739 0.0000 0.0000 0.2269 17. (0.00001) RY*( 2) H 2 s( 5.18%)p18.31( 94.82%) 18. (0.00000) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00082) RY*( 1) H 3 s( 94.85%)p 0.05( 5.15%) 0.0065 0.9739 0.0000 0.0000 -0.2269 21. (0.00001) RY*( 2) H 3 s( 5.18%)p18.31( 94.82%) 22. (0.00000) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 24. (0.02034) BD*( 1)Be 1 - H 2 ( 71.60%) 0.8462*Be 1 s( 49.87%)p 1.00( 50.00%)d 0.00( 0.13%) -0.0001 0.7062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 ( 28.40%) -0.5329* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0027 0.0000 0.0000 -0.0170 25. (0.02034) BD*( 1)Be 1 - H 3 ( 71.60%) 0.8462*Be 1 s( 49.87%)p 1.00( 50.00%)d 0.00( 0.13%) -0.0001 0.7062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 ( 28.40%) -0.5329* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0027 0.0000 0.0000 0.0170 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)Be 1 - H 2 / 20. RY*( 1) H 3 2.29 1.29 0.049 1. BD ( 1)Be 1 - H 2 / 24. BD*( 1)Be 1 - H 2 0.54 0.71 0.018 1. BD ( 1)Be 1 - H 2 / 25. BD*( 1)Be 1 - H 3 10.46 0.71 0.077 2. BD ( 1)Be 1 - H 3 / 16. RY*( 1) H 2 2.29 1.29 0.049 2. BD ( 1)Be 1 - H 3 / 24. BD*( 1)Be 1 - H 2 10.46 0.71 0.077 2. BD ( 1)Be 1 - H 3 / 25. BD*( 1)Be 1 - H 3 0.54 0.71 0.018 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2Be) 1. BD ( 1)Be 1 - H 2 1.97895 -0.34357 25(g),20(v),24(g) 2. BD ( 1)Be 1 - H 3 1.97895 -0.34357 24(g),16(v),25(g) 3. CR ( 1)Be 1 1.99975 -3.99243 4. LP*( 1)Be 1 0.00001 1.91429 5. LP*( 2)Be 1 0.00000 2.59297 6. RY*( 1)Be 1 0.00000 0.00806 7. RY*( 2)Be 1 0.00000 0.27236 8. RY*( 3)Be 1 0.00000 0.00806 9. RY*( 4)Be 1 0.00000 0.27236 10. RY*( 5)Be 1 0.00000 0.36984 11. RY*( 6)Be 1 0.00000 0.88809 12. RY*( 7)Be 1 0.00000 0.96682 13. RY*( 8)Be 1 0.00000 0.96682 14. RY*( 9)Be 1 0.00000 0.88809 15. RY*( 10)Be 1 0.00000 0.35451 16. RY*( 1) H 2 0.00082 0.94744 17. RY*( 2) H 2 0.00001 2.69591 18. RY*( 3) H 2 0.00000 2.19164 19. RY*( 4) H 2 0.00000 2.19164 20. RY*( 1) H 3 0.00082 0.94744 21. RY*( 2) H 3 0.00001 2.69591 22. RY*( 3) H 3 0.00000 2.19164 23. RY*( 4) H 3 0.00000 2.19164 24. BD*( 1)Be 1 - H 2 0.02034 0.36882 25. BD*( 1)Be 1 - H 3 0.02034 0.36882 ------------------------------- Total Lewis 5.95764 ( 99.2940%) Valence non-Lewis 0.04069 ( 0.6782%) Rydberg non-Lewis 0.00167 ( 0.0278%) ------------------------------- Total unit 1 6.00000 (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 --- -0.0005 -0.0004 -0.0004 34.3892 34.3892 744.5781 Low frequencies --- 744.5781 2045.8629 2274.9437 Diagonal vibrational polarizability: 12.4730344 12.4730344 1.1407012 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 PIU PIU SGG Frequencies -- 744.5781 744.5781 2045.8629 Red. masses -- 1.2031 1.2031 1.0078 Frc consts -- 0.3930 0.3930 2.4854 IR Inten -- 256.9564 256.9564 0.0000 Atom AN X Y Z X Y Z X Y Z 1 4 0.16 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.00 2 1 -0.70 0.00 0.00 0.00 -0.70 0.00 0.00 0.00 0.71 3 1 -0.70 0.00 0.00 0.00 -0.70 0.00 0.00 0.00 -0.71 4 SGU Frequencies -- 2274.9437 Red. masses -- 1.2031 Frc consts -- 3.6687 IR Inten -- 219.3715 Atom AN X Y Z 1 4 0.00 0.00 0.16 2 1 0.00 0.00 -0.70 3 1 0.00 0.00 -0.70 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 4 and mass 9.01218 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 11.02783 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 12.71352 12.71352 X 0.00000 0.70711 0.70711 Y 0.00000 0.70711 -0.70711 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 6.81273 Rotational constant (GHZ): 141.954444 Zero-point vibrational energy 34751.3 (Joules/Mol) 8.30576 (Kcal/Mol) Vibrational temperatures: 1071.28 1071.28 2943.54 3273.13 (Kelvin) Zero-point correction= 0.013236 (Hartree/Particle) Thermal correction to Energy= 0.015789 Thermal correction to Enthalpy= 0.016733 Thermal correction to Gibbs Free Energy= -0.003118 Sum of electronic and zero-point Energies= -15.904989 Sum of electronic and thermal Energies= -15.902436 Sum of electronic and thermal Enthalpies= -15.901491 Sum of electronic and thermal Free Energies= -15.921343 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 9.908 6.475 41.782 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.146 Rotational 0.592 1.987 8.119 Vibrational 8.427 1.507 0.516 Q Log10(Q) Ln(Q) Total Bot 0.271882D+02 1.434380 3.302783 Total V=0 0.333071D+08 7.522536 17.321280 Vib (Bot) 0.863190D-06 -6.063894 -13.962631 Vib (V=0) 0.105746D+01 0.024262 0.055866 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.143943D+07 6.158190 14.179758 Rotational 0.218818D+02 1.340084 3.085657 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 4 0.000000000 0.000000000 0.000000000 2 1 -0.000180966 0.000000000 0.000000000 3 1 0.000180966 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180966 RMS 0.000085308 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000180966 RMS 0.000127962 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 A1 A2 R1 0.16047 R2 -0.00084 0.16047 A1 0.00000 0.00000 0.05427 A2 0.00000 0.00000 0.00000 0.05427 ITU= 0 Eigenvalues --- 0.05427 0.05427 0.15964 0.16131 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00080159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.38D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51146 -0.00018 0.00000 -0.00113 -0.00113 2.51032 R2 2.51146 -0.00018 0.00000 -0.00113 -0.00113 2.51032 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.001134 0.001800 YES RMS Displacement 0.000802 0.001200 YES Predicted change in Energy=-2.051465D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.329 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.329 -DE/DX = -0.0002 ! ! A1 L(2,1,3,-2,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-003|Freq|RB3LYP|6-31G(d,p)|Be1H2|AHP301 8|08-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-31G(d,p) Freq||Title Card Required||0,1|Be,-0.27863777,-0.01547988 ,0.|H,1.0503669783,-0.01547988,0.|H,-1.6076425183,-0.01547988,0.||Vers ion=EM64W-G09RevD.01|State=1-SGG|HF=-15.9182247|RMSD=2.378e-010|RMSF=8 .531e-005|ZeroPoint=0.0132361|Thermal=0.0157892|Dipole=0.,0.,0.|Dipole Deriv=0.6088242,0.,0.,0.,0.6589183,0.,0.,0.,0.6589183,-0.3044121,0.,0. ,0.,-0.3294592,0.,0.,0.,-0.3294592,-0.3044121,0.,0.,0.,-0.3294592,0.,0 .,0.,-0.3294592|Polar=16.2380338,0.,14.9706257,0.,0.,14.9706257|PG=D*H [O(Be1),C*(H1.H1)]|NImag=0||0.32261734,0.,0.03455945,0.,0.,0.03455945 ,-0.16130867,0.,0.,0.16047211,0.,-0.01727973,0.,0.,0.00866242,0.,0.,-0 .01727973,0.,0.,0.00866242,-0.16130867,0.,0.,0.00083656,0.,0.,0.160472 11,0.,-0.01727973,0.,0.,0.00861731,0.,0.,0.00866242,0.,0.,-0.01727973, 0.,0.,0.00861731,0.,0.,0.00866242||0.,0.,0.,0.00018097,0.,0.,-0.000180 97,0.,0.|||@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 08 11:39:33 2019.