Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/401918/Gau-4750.inp" -scrdir="/scratch/webmo-13362/401918/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4751. 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. 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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: EM64L-G09RevD.01 24-Apr-2013 31-Jul-2019 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; -------- H4Al(-1) -------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Al H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.5 B2 1.5 B3 1.5 B4 1.5 A1 109.47122 A2 109.47122 A3 109.47122 D1 120. D2 -120. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,3) 1.5 estimate D2E/DX2 ! ! R3 R(1,4) 1.5 estimate D2E/DX2 ! ! R4 R(1,5) 1.5 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.500000 3 1 0 1.414214 0.000000 -0.500000 4 1 0 -0.707107 -1.224745 -0.500000 5 1 0 -0.707107 1.224745 -0.500000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 H 1.500000 0.000000 3 H 1.500000 2.449490 0.000000 4 H 1.500000 2.449490 2.449490 0.000000 5 H 1.500000 2.449490 2.449490 2.449490 0.000000 Stoichiometry AlH4(1-) Framework group TD[O(Al),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 1 0 0.866025 0.866025 0.866025 3 1 0 -0.866025 -0.866025 0.866025 4 1 0 -0.866025 0.866025 -0.866025 5 1 0 0.866025 -0.866025 -0.866025 --------------------------------------------------------------------- Rotational constants (GHZ): 83.5758500 83.5758500 83.5758500 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of A symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted cartesian basis functions of B3 symmetry. There are 17 symmetry adapted basis functions of A symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of B3 symmetry. 59 basis functions, 88 primitive gaussians, 61 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 19.6410240423 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 59 RedAO= T EigKep= 6.49D-03 NBF= 17 14 14 14 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 17 14 14 14 ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2485297. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.864939629 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0005 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -55.71261 -3.83391 -2.38649 -2.38649 -2.38649 Alpha occ. eigenvalues -- -0.21521 -0.07606 -0.07606 -0.07606 Alpha virt. eigenvalues -- 0.15099 0.15099 0.15099 0.16130 0.25176 Alpha virt. eigenvalues -- 0.25176 0.25176 0.36950 0.36950 0.36950 Alpha virt. eigenvalues -- 0.36981 0.43188 0.43188 0.48914 0.52256 Alpha virt. eigenvalues -- 0.52256 0.52256 0.69080 0.80871 0.80871 Alpha virt. eigenvalues -- 0.80871 0.96968 0.96968 0.96968 1.47701 Alpha virt. eigenvalues -- 1.47701 1.47701 1.50436 1.50436 1.52166 Alpha virt. eigenvalues -- 1.52166 1.52166 1.79667 1.79667 1.79667 Alpha virt. eigenvalues -- 1.98909 1.98909 2.06486 2.39343 2.39343 Alpha virt. eigenvalues -- 2.39343 2.89993 2.89993 2.89993 2.93883 Alpha virt. eigenvalues -- 4.53565 8.44196 8.44196 8.44196 120.53365 Condensed to atoms (all electrons): 1 2 3 4 5 1 Al 11.097101 0.371108 0.371108 0.371108 0.371108 2 H 0.371108 1.074532 -0.030341 -0.030341 -0.030341 3 H 0.371108 -0.030341 1.074532 -0.030341 -0.030341 4 H 0.371108 -0.030341 -0.030341 1.074532 -0.030341 5 H 0.371108 -0.030341 -0.030341 -0.030341 1.074532 Mulliken charges: 1 1 Al 0.418466 2 H -0.354617 3 H -0.354617 4 H -0.354617 5 H -0.354617 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -1.000000 Electronic spatial extent (au): = 87.2752 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.7198 YY= -24.7198 ZZ= -24.7198 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -5.9317 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -81.5730 YYYY= -81.5730 ZZZZ= -81.5730 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -29.9033 XXZZ= -29.9033 YYZZ= -29.9033 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.964102404234D+01 E-N=-6.276868825333D+02 KE= 2.447394231438D+02 Symmetry A KE= 1.813591253811D+02 Symmetry B1 KE= 2.112676592090D+01 Symmetry B2 KE= 2.112676592090D+01 Symmetry B3 KE= 2.112676592090D+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 0.000000000 0.000000000 0.040649205 3 1 0.038324438 0.000000000 -0.013549735 4 1 -0.019162219 -0.033189937 -0.013549735 5 1 -0.019162219 0.033189937 -0.013549735 ------------------------------------------------------------------- Cartesian Forces: Max 0.040649205 RMS 0.020991159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040649205 RMS 0.021727914 Search for a local minimum. Step number 1 out of a maximum of 24 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 R4 A1 R1 0.16862 R2 0.00000 0.16862 R3 0.00000 0.00000 0.16862 R4 0.00000 0.00000 0.00000 0.16862 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.01825 D2 0.00000 0.01825 D3 0.00000 0.00000 0.01825 D4 0.00000 0.00000 0.00000 0.01825 ITU= 0 Eigenvalues --- 0.06186 0.06755 0.09385 0.16000 0.16000 Eigenvalues --- 0.16862 0.16862 0.16862 0.16862 RFO step: Lambda=-3.28117411D-02 EMin= 6.18622593D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.743 Iteration 1 RMS(Cart)= 0.08017837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.79D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 0.04065 0.00000 0.15000 0.15000 2.98459 R2 2.83459 0.04065 0.00000 0.15000 0.15000 2.98459 R3 2.83459 0.04065 0.00000 0.15000 0.15000 2.98459 R4 2.83459 0.04065 0.00000 0.15000 0.15000 2.98459 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.040649 0.000450 NO RMS Force 0.021728 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.080178 0.001200 NO Predicted change in Energy=-1.680148D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.579377 3 1 0 1.489051 0.000000 -0.526459 4 1 0 -0.744525 -1.289556 -0.526459 5 1 0 -0.744525 1.289556 -0.526459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 H 1.579377 0.000000 3 H 1.579377 2.579111 0.000000 4 H 1.579377 2.579111 2.579111 0.000000 5 H 1.579377 2.579111 2.579111 2.579111 0.000000 Stoichiometry AlH4(1-) Framework group TD[O(Al),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 1 0 0.911853 0.911853 0.911853 3 1 0 -0.911853 -0.911853 0.911853 4 1 0 -0.911853 0.911853 -0.911853 5 1 0 0.911853 -0.911853 -0.911853 --------------------------------------------------------------------- Rotational constants (GHZ): 75.3862139 75.3862139 75.3862139 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of A symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted cartesian basis functions of B3 symmetry. There are 17 symmetry adapted basis functions of A symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of B3 symmetry. 59 basis functions, 88 primitive gaussians, 61 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 18.6539020602 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 59 RedAO= T EigKep= 8.21D-03 NBF= 17 14 14 14 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 17 14 14 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/401918/Gau-4751.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) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2485297. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.881270245 A.U. after 8 cycles NFock= 8 Conv=0.49D-09 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 0.015031301 3 1 0.014171646 0.000000000 -0.005010434 4 1 -0.007085823 -0.012273006 -0.005010434 5 1 -0.007085823 0.012273006 -0.005010434 ------------------------------------------------------------------- Cartesian Forces: Max 0.015031301 RMS 0.007762130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015031301 RMS 0.008034568 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.63D-02 DEPred=-1.68D-02 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.72D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.16916 R2 0.00054 0.16916 R3 0.00054 0.00054 0.16916 R4 0.00054 0.00054 0.00054 0.16916 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.01825 D2 0.00000 0.01825 D3 0.00000 0.00000 0.01825 D4 0.00000 0.00000 0.00000 0.01825 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06186 0.06755 0.09385 0.16000 0.16000 Eigenvalues --- 0.16862 0.16862 0.16862 0.17079 RFO step: Lambda= 0.00000000D+00 EMin= 6.18622593D-02 Quartic linear search produced a step of 0.77482. Iteration 1 RMS(Cart)= 0.06212350 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.07D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98459 0.01503 0.11622 0.00000 0.11622 3.10081 R2 2.98459 0.01503 0.11622 0.00000 0.11622 3.10081 R3 2.98459 0.01503 0.11622 0.00000 0.11622 3.10081 R4 2.98459 0.01503 0.11622 0.00000 0.11622 3.10081 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.015031 0.000450 NO RMS Force 0.008035 0.000300 NO Maximum Displacement 0.116222 0.001800 NO RMS Displacement 0.062123 0.001200 NO Predicted change in Energy=-2.374061D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.640879 3 1 0 1.547035 0.000000 -0.546960 4 1 0 -0.773518 -1.339772 -0.546960 5 1 0 -0.773518 1.339772 -0.546960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 H 1.640879 0.000000 3 H 1.640879 2.679544 0.000000 4 H 1.640879 2.679544 2.679544 0.000000 5 H 1.640879 2.679544 2.679544 2.679544 0.000000 Stoichiometry AlH4(1-) Framework group TD[O(Al),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 1 0 0.947362 0.947362 0.947362 3 1 0 -0.947362 -0.947362 0.947362 4 1 0 -0.947362 0.947362 -0.947362 5 1 0 0.947362 -0.947362 -0.947362 --------------------------------------------------------------------- Rotational constants (GHZ): 69.8409748 69.8409748 69.8409748 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of A symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted cartesian basis functions of B3 symmetry. There are 17 symmetry adapted basis functions of A symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of B3 symmetry. 59 basis functions, 88 primitive gaussians, 61 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 17.9547297373 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 59 RedAO= T EigKep= 9.66D-03 NBF= 17 14 14 14 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 17 14 14 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/401918/Gau-4751.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) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2485297. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.884587010 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 -0.000143996 3 1 -0.000135761 0.000000000 0.000047999 4 1 0.000067880 0.000117572 0.000047999 5 1 0.000067880 -0.000117572 0.000047999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143996 RMS 0.000074359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143996 RMS 0.000076969 Search for a local minimum. Step number 3 out of a maximum of 24 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= -3.32D-03 DEPred=-2.37D-03 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 8.4853D-01 6.9733D-01 Trust test= 1.40D+00 RLast= 2.32D-01 DXMaxT set to 6.97D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15911 R2 -0.00951 0.15911 R3 -0.00951 -0.00951 0.15911 R4 -0.00951 -0.00951 -0.00951 0.15911 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.01825 D2 0.00000 0.01825 D3 0.00000 0.00000 0.01825 D4 0.00000 0.00000 0.00000 0.01825 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06186 0.06755 0.09385 0.13057 0.16000 Eigenvalues --- 0.16000 0.16862 0.16862 0.16862 RFO step: Lambda= 0.00000000D+00 EMin= 6.18622593D-02 Quartic linear search produced a step of -0.01076. Iteration 1 RMS(Cart)= 0.00066872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.15D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10081 -0.00014 -0.00125 0.00000 -0.00125 3.09956 R2 3.10081 -0.00014 -0.00125 0.00000 -0.00125 3.09956 R3 3.10081 -0.00014 -0.00125 0.00000 -0.00125 3.09956 R4 3.10081 -0.00014 -0.00125 0.00000 -0.00125 3.09956 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.001251 0.001800 YES RMS Displacement 0.000669 0.001200 YES Predicted change in Energy=-3.118644D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6409 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.6409 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.6409 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.6409 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.640879 3 1 0 1.547035 0.000000 -0.546960 4 1 0 -0.773518 -1.339772 -0.546960 5 1 0 -0.773518 1.339772 -0.546960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 H 1.640879 0.000000 3 H 1.640879 2.679544 0.000000 4 H 1.640879 2.679544 2.679544 0.000000 5 H 1.640879 2.679544 2.679544 2.679544 0.000000 Stoichiometry AlH4(1-) Framework group TD[O(Al),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 1 0 0.947362 0.947362 0.947362 3 1 0 -0.947362 -0.947362 0.947362 4 1 0 -0.947362 0.947362 -0.947362 5 1 0 0.947362 -0.947362 -0.947362 --------------------------------------------------------------------- Rotational constants (GHZ): 69.8409748 69.8409748 69.8409748 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -55.76157 -3.87273 -2.42569 -2.42569 -2.42569 Alpha occ. eigenvalues -- -0.20746 -0.07948 -0.07948 -0.07948 Alpha virt. eigenvalues -- 0.15034 0.15034 0.15034 0.15899 0.23821 Alpha virt. eigenvalues -- 0.23821 0.23821 0.32084 0.36531 0.36531 Alpha virt. eigenvalues -- 0.36531 0.42445 0.42445 0.49538 0.50909 Alpha virt. eigenvalues -- 0.50909 0.50909 0.62542 0.76840 0.76840 Alpha virt. eigenvalues -- 0.76840 0.95323 0.95323 0.95323 1.46357 Alpha virt. eigenvalues -- 1.46357 1.46357 1.50341 1.50341 1.52355 Alpha virt. eigenvalues -- 1.52355 1.52355 1.73324 1.73324 1.73324 Alpha virt. eigenvalues -- 1.88982 1.88982 1.94515 2.19579 2.19579 Alpha virt. eigenvalues -- 2.19579 2.80880 2.81312 2.81312 2.81312 Alpha virt. eigenvalues -- 4.55086 8.35927 8.35927 8.35927 120.50465 Condensed to atoms (all electrons): 1 2 3 4 5 1 Al 11.182773 0.362946 0.362946 0.362946 0.362946 2 H 0.362946 1.048317 -0.023301 -0.023301 -0.023301 3 H 0.362946 -0.023301 1.048317 -0.023301 -0.023301 4 H 0.362946 -0.023301 -0.023301 1.048317 -0.023301 5 H 0.362946 -0.023301 -0.023301 -0.023301 1.048317 Mulliken charges: 1 1 Al 0.365442 2 H -0.341361 3 H -0.341361 4 H -0.341361 5 H -0.341361 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -1.000000 Electronic spatial extent (au): = 96.6425 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0858 YY= -26.0858 ZZ= -26.0858 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -6.8670 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.5513 YYYY= -93.5513 ZZZZ= -93.5513 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.5794 XXZZ= -34.5794 YYZZ= -34.5794 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.795472973733D+01 E-N=-6.235671564391D+02 KE= 2.443080123869D+02 Symmetry A KE= 1.812692999158D+02 Symmetry B1 KE= 2.101290415701D+01 Symmetry B2 KE= 2.101290415701D+01 Symmetry B3 KE= 2.101290415701D+01 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: Al H,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 Variables: B1=1.64087884 B2=1.64087884 B3=1.64087884 B4=1.64087884 A1=109.47122063 A2=109.47122063 A3=109.47122063 D1=120. D2=-120. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\Al1H4(1-)\CESCHWARZ\31- Jul-2019\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\H4Al(-1 )\\-1,1\Al,0.,0.,0.\H,0.,0.,1.6408788378\H,1.5470354044,0.,-0.54695961 26\H,-0.7735177022,-1.3397719607,-0.5469596126\H,-0.7735177022,1.33977 19607,-0.5469596126\\Version=EM64L-G09RevD.01\State=1-A1\HF=-244.88458 7\RMSD=8.746e-09\RMSF=7.436e-05\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0. ,0.,0.\PG=TD [O(Al1),4C3(H1)]\\@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 0 minutes 6.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 31 17:40:22 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/401918/Gau-4751.chk" -------- H4Al(-1) -------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,0.,0.,0. H,0,0.,0.,1.6408788378 H,0,1.5470354044,0.,-0.5469596126 H,0,-0.7735177022,-1.3397719607,-0.5469596126 H,0,-0.7735177022,1.3397719607,-0.5469596126 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6409 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6409 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6409 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.6409 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 120.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.640879 3 1 0 1.547035 0.000000 -0.546960 4 1 0 -0.773518 -1.339772 -0.546960 5 1 0 -0.773518 1.339772 -0.546960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 H 1.640879 0.000000 3 H 1.640879 2.679544 0.000000 4 H 1.640879 2.679544 2.679544 0.000000 5 H 1.640879 2.679544 2.679544 2.679544 0.000000 Stoichiometry AlH4(1-) Framework group TD[O(Al),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 1 0 0.947362 0.947362 0.947362 3 1 0 -0.947362 -0.947362 0.947362 4 1 0 -0.947362 0.947362 -0.947362 5 1 0 0.947362 -0.947362 -0.947362 --------------------------------------------------------------------- Rotational constants (GHZ): 69.8409748 69.8409748 69.8409748 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of A symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted cartesian basis functions of B3 symmetry. There are 17 symmetry adapted basis functions of A symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of B3 symmetry. 59 basis functions, 88 primitive gaussians, 61 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 17.9547297373 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 59 RedAO= T EigKep= 9.66D-03 NBF= 17 14 14 14 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 17 14 14 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/401918/Gau-4751.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) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=2485297. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.884587010 A.U. after 1 cycles NFock= 1 Conv=0.36D-09 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 59 NBasis= 59 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 59 NOA= 9 NOB= 9 NVA= 50 NVB= 50 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=2455009. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 5.00D-15 1.11D-08 XBig12= 4.08D+01 3.11D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 5.00D-15 1.11D-08 XBig12= 9.87D-01 4.79D-01. 9 vectors produced by pass 2 Test12= 5.00D-15 1.11D-08 XBig12= 2.99D-03 2.27D-02. 9 vectors produced by pass 3 Test12= 5.00D-15 1.11D-08 XBig12= 1.86D-05 1.28D-03. 9 vectors produced by pass 4 Test12= 5.00D-15 1.11D-08 XBig12= 1.68D-08 5.38D-05. 7 vectors produced by pass 5 Test12= 5.00D-15 1.11D-08 XBig12= 1.71D-11 1.37D-06. 4 vectors produced by pass 6 Test12= 5.00D-15 1.11D-08 XBig12= 1.92D-14 4.02D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 56 with 9 vectors. Isotropic polarizability for W= 0.000000 46.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -55.76157 -3.87273 -2.42569 -2.42569 -2.42569 Alpha occ. eigenvalues -- -0.20746 -0.07948 -0.07948 -0.07948 Alpha virt. eigenvalues -- 0.15034 0.15034 0.15034 0.15899 0.23821 Alpha virt. eigenvalues -- 0.23821 0.23821 0.32084 0.36531 0.36531 Alpha virt. eigenvalues -- 0.36531 0.42445 0.42445 0.49538 0.50909 Alpha virt. eigenvalues -- 0.50909 0.50909 0.62542 0.76840 0.76840 Alpha virt. eigenvalues -- 0.76840 0.95323 0.95323 0.95323 1.46357 Alpha virt. eigenvalues -- 1.46357 1.46357 1.50341 1.50341 1.52355 Alpha virt. eigenvalues -- 1.52355 1.52355 1.73324 1.73324 1.73324 Alpha virt. eigenvalues -- 1.88982 1.88982 1.94515 2.19579 2.19579 Alpha virt. eigenvalues -- 2.19579 2.80880 2.81312 2.81312 2.81312 Alpha virt. eigenvalues -- 4.55086 8.35927 8.35927 8.35927 120.50465 Condensed to atoms (all electrons): 1 2 3 4 5 1 Al 11.182773 0.362946 0.362946 0.362946 0.362946 2 H 0.362946 1.048317 -0.023301 -0.023301 -0.023301 3 H 0.362946 -0.023301 1.048317 -0.023301 -0.023301 4 H 0.362946 -0.023301 -0.023301 1.048317 -0.023301 5 H 0.362946 -0.023301 -0.023301 -0.023301 1.048317 Mulliken charges: 1 1 Al 0.365442 2 H -0.341361 3 H -0.341361 4 H -0.341361 5 H -0.341361 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -1.000000 APT charges: 1 1 Al 1.016064 2 H -0.504016 3 H -0.504016 4 H -0.504016 5 H -0.504016 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al -1.000000 Electronic spatial extent (au): = 96.6425 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0858 YY= -26.0858 ZZ= -26.0858 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -6.8670 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.5513 YYYY= -93.5513 ZZZZ= -93.5513 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.5794 XXZZ= -34.5794 YYZZ= -34.5794 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.795472973733D+01 E-N=-6.235671565141D+02 KE= 2.443080123920D+02 Symmetry A KE= 1.812692999224D+02 Symmetry B1 KE= 2.101290415653D+01 Symmetry B2 KE= 2.101290415653D+01 Symmetry B3 KE= 2.101290415653D+01 Exact polarizability: 46.754 0.000 46.754 0.000 0.000 46.754 Approx polarizability: 55.740 0.000 55.740 0.000 0.000 55.740 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 --- -0.0017 -0.0014 0.0024 36.8882 36.8882 36.8882 Low frequencies --- 767.9209 767.9209 784.8570 Diagonal vibrational polarizability: 25.6100372 25.6100382 25.6100376 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 E E T2 Frequencies -- 767.9209 767.9209 784.8570 Red. masses -- 1.0078 1.0078 1.1023 Frc consts -- 0.3502 0.3502 0.4001 IR Inten -- 0.0000 0.0000 446.4978 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 2 1 0.39 -0.08 -0.30 -0.13 0.40 -0.27 0.16 -0.38 0.24 3 1 -0.39 0.08 -0.30 0.13 -0.40 -0.27 0.17 -0.37 -0.22 4 1 -0.39 -0.08 0.30 0.13 0.40 0.27 -0.26 -0.42 -0.17 5 1 0.39 0.08 0.30 -0.13 -0.40 0.27 -0.25 -0.43 0.19 4 5 6 T2 T2 T2 Frequencies -- 784.8570 784.8570 1650.7698 Red. masses -- 1.1023 1.1023 1.0492 Frc consts -- 0.4001 0.4001 1.6846 IR Inten -- 446.4978 446.4978 618.0835 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 -0.01 0.00 0.00 0.00 0.06 0.00 -0.04 0.00 2 1 -0.42 0.26 0.17 0.23 0.19 -0.40 0.30 0.27 0.30 3 1 -0.43 0.24 -0.20 -0.19 -0.23 -0.40 0.30 0.27 -0.30 4 1 -0.37 -0.17 0.21 0.22 -0.21 -0.42 -0.30 0.27 -0.30 5 1 -0.39 -0.15 -0.24 -0.20 0.20 -0.39 -0.30 0.27 0.30 7 8 9 T2 T2 A1 Frequencies -- 1650.7698 1650.7698 1737.1594 Red. masses -- 1.0492 1.0492 1.0078 Frc consts -- 1.6846 1.6846 1.7919 IR Inten -- 618.0835 618.0834 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.01 0.00 -0.04 -0.04 0.00 0.01 0.00 0.00 0.00 2 1 0.34 0.34 0.31 0.21 0.24 0.25 -0.29 -0.29 -0.29 3 1 -0.25 -0.24 0.21 0.31 0.34 -0.34 0.29 0.29 -0.29 4 1 0.34 -0.34 0.31 0.21 -0.24 0.25 0.29 -0.29 0.29 5 1 -0.25 0.24 0.21 0.31 -0.34 -0.34 -0.29 0.29 0.29 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 31.01284 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 25.840722 25.840722 25.840722 X -0.287874 -0.218571 0.932392 Y 0.923645 0.193839 0.330614 Z -0.252997 0.956375 0.146081 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 3.35183 3.35183 3.35183 Rotational constants (GHZ): 69.84097 69.84097 69.84097 Zero-point vibrational energy 63281.7 (Joules/Mol) 15.12470 (Kcal/Mol) Vibrational temperatures: 1104.87 1104.87 1129.23 1129.23 1129.23 (Kelvin) 2375.09 2375.09 2375.09 2499.38 Zero-point correction= 0.024103 (Hartree/Particle) Thermal correction to Energy= 0.027370 Thermal correction to Enthalpy= 0.028314 Thermal correction to Gibbs Free Energy= 0.004586 Sum of electronic and zero-point Energies= -244.860484 Sum of electronic and thermal Energies= -244.857217 Sum of electronic and thermal Enthalpies= -244.856273 Sum of electronic and thermal Free Energies= -244.880001 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 17.175 9.563 49.939 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.228 Rotational 0.889 2.981 12.558 Vibrational 15.397 3.602 1.153 Q Log10(Q) Ln(Q) Total Bot 0.777042D-02 -2.109555 -4.857430 Total V=0 0.948229D+09 8.976913 20.670107 Vib (Bot) 0.923751D-11 -11.034445 -25.407748 Vib (V=0) 0.112726D+01 0.052024 0.119789 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.678840D+07 6.831768 15.730726 Rotational 0.123915D+03 2.093122 4.819592 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 -0.000143996 3 1 -0.000135761 0.000000000 0.000047999 4 1 0.000067880 0.000117572 0.000047999 5 1 0.000067880 -0.000117572 0.000047999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143996 RMS 0.000074359 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000143996 RMS 0.000076969 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10334 R2 0.00392 0.10334 R3 0.00392 0.00392 0.10334 R4 0.00392 0.00392 0.00392 0.10334 A1 0.00092 0.00092 -0.00058 -0.00126 0.01163 A2 0.00144 -0.00037 0.00160 -0.00267 -0.00382 A3 0.00282 -0.00226 -0.00250 0.00195 -0.00720 A4 -0.00037 0.00144 0.00160 -0.00267 -0.00382 A5 -0.00226 0.00282 -0.00250 0.00195 -0.00720 A6 -0.00255 -0.00255 0.00237 0.00272 0.01041 D1 -0.00178 -0.00178 -0.00126 0.00482 -0.00957 D2 0.00147 0.00147 -0.00377 0.00084 0.00542 D3 -0.00193 0.00340 -0.00189 0.00042 0.00271 D4 -0.00340 0.00193 0.00189 -0.00042 -0.00271 A2 A3 A4 A5 A6 A2 0.02329 A3 -0.01337 0.04545 A4 0.00119 0.00981 0.02329 A5 0.00981 -0.01976 -0.01337 0.04545 A6 -0.01710 -0.01492 -0.01710 -0.01492 0.05363 D1 -0.01032 0.01100 -0.01032 0.01100 0.00820 D2 -0.00686 0.00691 -0.00686 0.00691 -0.00552 D3 -0.00987 -0.00232 0.00301 0.00923 -0.00276 D4 -0.00301 -0.00923 0.00987 0.00232 0.00276 D1 D2 D3 D4 D1 0.02436 D2 0.00176 0.01510 D3 0.00088 0.00755 0.01520 D4 -0.00088 -0.00755 0.00765 0.01520 ITU= 0 Eigenvalues --- 0.02940 0.03369 0.05361 0.07508 0.07624 Eigenvalues --- 0.10079 0.10081 0.10123 0.11509 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00066875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.84D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10081 -0.00014 0.00000 -0.00125 -0.00125 3.09956 R2 3.10081 -0.00014 0.00000 -0.00125 -0.00125 3.09956 R3 3.10081 -0.00014 0.00000 -0.00125 -0.00125 3.09956 R4 3.10081 -0.00014 0.00000 -0.00125 -0.00125 3.09956 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.001251 0.001800 YES RMS Displacement 0.000669 0.001200 YES Predicted change in Energy=-3.603093D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6409 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.6409 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.6409 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.6409 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-311+G(2d,p)\Al1H4(1-)\CESCHWARZ\31- Jul-2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\H4Al(-1)\\-1,1\Al,0.,0.,0.\H,0.,0.,1.6408788378\H,1.5 470354044,0.,-0.5469596126\H,-0.7735177022,-1.3397719607,-0.5469596126 \H,-0.7735177022,1.3397719607,-0.5469596126\\Version=EM64L-G09RevD.01\ State=1-A1\HF=-244.884587\RMSD=3.629e-10\RMSF=7.436e-05\ZeroPoint=0.02 41027\Thermal=0.02737\Dipole=0.,0.,0.\DipoleDeriv=1.0160643,0.,0.,0.,1 .0160643,0.,0.,0.,1.0160643,-0.4050442,0.,0.,0.,-0.4050442,0.,0.,0.,-0 .7019598,-0.6689692,0.,0.0933116,0.,-0.4050442,0.,0.0933116,0.,-0.4380 348,-0.4710255,-0.1142828,-0.0466558,-0.1142829,-0.6029879,-0.0808102, -0.0466558,-0.0808102,-0.4380348,-0.4710255,0.1142828,-0.0466558,0.114 2828,-0.6029879,0.0808102,-0.0466558,0.0808102,-0.4380348\Polar=46.753 6322,0.,46.7536322,0.,0.,46.7536322\PG=TD [O(Al1),4C3(H1)]\NImag=0\\0. 17002454,0.,0.17002454,0.,0.,0.17002454,-0.01785568,0.,0.,0.01376467,0 .,-0.01785568,0.,0.,0.01376467,0.,0.,-0.09180705,0.,0.,0.10333528,-0.0 8359023,0.,0.02324067,0.00023413,0.,0.00279902,0.09338299,0.,-0.017855 68,0.,0.,0.00249320,0.,0.,0.01376467,0.02324067,0.,-0.02607250,0.00873 214,0.,-0.00384275,-0.02814933,0.,0.02371696,-0.03428932,-0.02846390,- 0.01162034,0.00192844,-0.00097821,-0.00139951,-0.00501345,-0.00745583, -0.00191174,0.03366925,-0.02846390,-0.06715659,-0.02012701,-0.00097821 ,0.00079890,-0.00242402,-0.00261146,0.00079890,-0.00011425,0.03447574, 0.07347841,-0.01162034,-0.02012701,-0.02607250,-0.00436607,-0.00756225 ,-0.00384275,0.00105482,0.00159849,0.00309914,0.01407466,0.02437803,0. 02371696,-0.03428932,0.02846390,-0.01162034,0.00192844,0.00097821,-0.0 0139951,-0.00501345,0.00745583,-0.00191174,0.00370508,-0.00242218,0.00 085692,0.03366925,0.02846390,-0.06715659,0.02012701,0.00097821,0.00079 890,0.00242403,0.00261146,0.00079890,0.00011425,0.00242218,-0.00791963 ,0.00171274,-0.03447574,0.07347841,-0.01162034,0.02012701,-0.02607250, -0.00436607,0.00756225,-0.00384275,0.00105482,-0.00159849,0.00309914,0 .00085692,-0.00171274,0.00309914,0.01407466,-0.02437803,0.02371696\\0. ,0.,0.,0.,0.,0.00014400,0.00013576,0.,-0.00004800,-0.00006788,-0.00011 757,-0.00004800,-0.00006788,0.00011757,-0.00004800\\\@ BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 7.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 31 17:40:37 2019.