Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4244. 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 12-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_AlH3_Opt.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ NPA_AlH3_Opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.33028 0.3211 0. H 0.21972 0.3211 0. H -2.10528 1.66344 0. H -2.10528 -1.02124 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.55 estimate D2E/DX2 ! ! R2 R(1,3) 1.55 estimate D2E/DX2 ! ! R3 R(1,4) 1.55 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.330275 0.321101 0.000000 2 1 0 0.219725 0.321101 0.000000 3 1 0 -2.105275 1.663440 0.000000 4 1 0 -2.105275 -1.021238 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 H 1.550000 0.000000 3 H 1.550000 2.684679 0.000000 4 H 1.550000 2.684679 2.684679 0.000000 Stoichiometry AlH3 Framework group D3H[O(Al),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.550000 0.000000 3 1 0 1.342339 -0.775000 0.000000 4 1 0 -1.342339 -0.775000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 139.1481374 139.1481374 69.5740687 Standard basis: 6-31G(d,p) (6D, 7F) There are 17 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 13.9061115784 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 2.07D-02 NBF= 17 2 9 6 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 9 6 ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=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. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") (A1') (E') (E') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A1') (E') (E') (A2') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=1062406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.205888988 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (A2") (E') (E') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -56.04206 -4.13493 -2.69311 -2.68435 -2.68435 Alpha occ. eigenvalues -- -0.42627 -0.30800 -0.30800 Alpha virt. eigenvalues -- -0.06996 0.06656 0.06789 0.06789 0.11322 Alpha virt. eigenvalues -- 0.19554 0.20416 0.20416 0.45443 0.45443 Alpha virt. eigenvalues -- 0.57919 0.58540 0.58540 0.96471 1.08293 Alpha virt. eigenvalues -- 1.08293 2.00795 2.06381 2.09330 2.15515 Alpha virt. eigenvalues -- 2.15515 2.21259 2.21259 2.51968 2.70796 Alpha virt. eigenvalues -- 2.70796 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.429846 0.399257 0.399257 0.399257 2 H 0.399257 0.745591 -0.010361 -0.010361 3 H 0.399257 -0.010361 0.745591 -0.010361 4 H 0.399257 -0.010361 -0.010361 0.745591 Mulliken charges: 1 1 Al 0.372382 2 H -0.124127 3 H -0.124127 4 H -0.124127 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.000000 Electronic spatial extent (au): = 60.7671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7464 YY= -17.7464 ZZ= -11.6219 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0415 YY= -2.0415 ZZ= 4.0830 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.1566 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.1566 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -56.7064 YYYY= -56.7064 ZZZZ= -14.0431 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -18.9021 XXZZ= -11.5930 YYZZ= -11.5930 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.390611157838D+01 E-N=-6.096220760217D+02 KE= 2.433383413469D+02 Symmetry A1 KE= 2.026556551323D+02 Symmetry A2 KE=-2.739569775154D-23 Symmetry B1 KE= 2.105503332302D+01 Symmetry B2 KE= 1.962765289159D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000000000 2 1 0.010473157 0.000000000 0.000000000 3 1 -0.005236579 0.009070020 0.000000000 4 1 -0.005236579 -0.009070020 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010473157 RMS 0.005236579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010473157 RMS 0.006856291 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14842 R2 0.00000 0.14842 R3 0.00000 0.00000 0.14842 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.01163 ITU= 0 Eigenvalues --- 0.01163 0.14842 0.14842 0.14842 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-2.18488762D-03 EMin= 1.16314443D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04552401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.48D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92908 0.01047 0.00000 0.06954 0.06954 2.99861 R2 2.92908 0.01047 0.00000 0.06954 0.06954 2.99861 R3 2.92908 0.01047 0.00000 0.06954 0.06954 2.99861 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010473 0.000450 NO RMS Force 0.006856 0.000300 NO Maximum Displacement 0.069539 0.001800 NO RMS Displacement 0.045524 0.001200 NO Predicted change in Energy=-1.108289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.330275 0.321101 0.000000 2 1 0 0.256523 0.321101 0.000000 3 1 0 -2.123675 1.695309 0.000000 4 1 0 -2.123675 -1.053107 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 H 1.586798 0.000000 3 H 1.586798 2.748416 0.000000 4 H 1.586798 2.748416 2.748416 0.000000 Stoichiometry AlH3 Framework group D3H[O(Al),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.586798 0.000000 3 1 0 1.374208 -0.793399 0.000000 4 1 0 -1.374208 -0.793399 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 132.7691689 132.7691689 66.3845844 Standard basis: 6-31G(d,p) (6D, 7F) There are 17 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 13.5836233021 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 2.07D-02 NBF= 17 2 9 6 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 9 6 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A1') (A2") (E') (E') (A1') (E') (E') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1062406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.206938916 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000000000 2 1 -0.000148772 0.000000000 0.000000000 3 1 0.000074386 -0.000128841 0.000000000 4 1 0.000074386 0.000128841 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148772 RMS 0.000074386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148772 RMS 0.000097394 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.05D-03 DEPred=-1.11D-03 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 5.0454D-01 3.6134D-01 Trust test= 9.47D-01 RLast= 1.20D-01 DXMaxT set to 3.61D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14986 R2 0.00144 0.14986 R3 0.00144 0.00144 0.14986 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.01163 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01163 0.14842 0.14842 0.15275 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda= 0.00000000D+00 EMin= 1.16314443D-02 Quartic linear search produced a step of -0.01508. Iteration 1 RMS(Cart)= 0.00068645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.13D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99861 -0.00015 -0.00105 0.00000 -0.00105 2.99757 R2 2.99861 -0.00015 -0.00105 0.00000 -0.00105 2.99757 R3 2.99861 -0.00015 -0.00105 0.00000 -0.00105 2.99757 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.001049 0.001800 YES RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-2.160762D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5868 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.5868 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.5868 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.330275 0.321101 0.000000 2 1 0 0.256523 0.321101 0.000000 3 1 0 -2.123675 1.695309 0.000000 4 1 0 -2.123675 -1.053107 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 H 1.586798 0.000000 3 H 1.586798 2.748416 0.000000 4 H 1.586798 2.748416 2.748416 0.000000 Stoichiometry AlH3 Framework group D3H[O(Al),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.586798 0.000000 3 1 0 1.374208 -0.793399 0.000000 4 1 0 -1.374208 -0.793399 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 132.7691689 132.7691689 66.3845844 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (A2") (E') (E') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -56.05087 -4.14109 -2.69944 -2.69059 -2.69059 Alpha occ. eigenvalues -- -0.42269 -0.30635 -0.30635 Alpha virt. eigenvalues -- -0.07118 0.05899 0.06672 0.06672 0.10951 Alpha virt. eigenvalues -- 0.19421 0.19907 0.19907 0.45391 0.45391 Alpha virt. eigenvalues -- 0.57455 0.58463 0.58463 0.95661 1.05710 Alpha virt. eigenvalues -- 1.05710 2.01295 2.05437 2.08894 2.14252 Alpha virt. eigenvalues -- 2.14252 2.19361 2.19361 2.51959 2.67567 Alpha virt. eigenvalues -- 2.67567 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.436126 0.393845 0.393845 0.393845 2 H 0.393845 0.752888 -0.009643 -0.009643 3 H 0.393845 -0.009643 0.752888 -0.009643 4 H 0.393845 -0.009643 -0.009643 0.752888 Mulliken charges: 1 1 Al 0.382340 2 H -0.127447 3 H -0.127447 4 H -0.127447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.000000 Electronic spatial extent (au): = 62.3876 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9458 YY= -17.9458 ZZ= -11.7395 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0688 YY= -2.0688 ZZ= 4.1375 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.2189 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.2189 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.0113 YYYY= -59.0113 ZZZZ= -14.3410 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -19.6704 XXZZ= -12.0144 YYZZ= -12.0144 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.358362330206D+01 E-N=-6.088412064877D+02 KE= 2.432410298263D+02 Symmetry A1 KE= 2.025930197719D+02 Symmetry A2 KE= 4.901190386331D-23 Symmetry B1 KE= 2.101753982055D+01 Symmetry B2 KE= 1.963047023380D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP45|FOpt|RB3LYP|6-31G(d,p)|Al1H3|NPA11|12 -Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||NPA_AlH3_Opt||0 ,1|Al,-1.33027531,0.3211009106,0.|H,0.2565231802,0.3211009121,0.|H,-2. 1236745564,1.695308713,0.|H,-2.1236745538,-1.0531068933,0.||Version=EM 64W-G09RevD.01|State=1-A1'|HF=-244.2069389|RMSD=2.545e-009|RMSF=7.439e -005|Dipole=0.,0.,0.|Quadrupole=-1.5380705,-1.5380705,3.076141,0.,0.,0 .|PG=D03H [O(Al1),3C2(H1)]||@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 12 13:47:03 2013.