Entering Link 1 = C:\G09W\l1.exe PID= 3368. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 07-Dec-2009 ****************************************** %chk=C:\Documents and Settings\sb807\My Documents\2.Computational Lab-Mod2\Part 3 - Mini project\Going further!\NewComplex_3-21G_OPT.chk ----------------------------------- # opt b3lyp/3-21g 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=5,11=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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.16488 3.97423 0.87365 H -2.16488 3.97423 -0.87365 H -3.59155 3.46984 0. H -0.93824 2.01788 0. H -2.36491 1.5135 0.87365 H -2.36491 1.5135 -0.87365 Al -2.52155 3.46983 0. P -2.00824 2.0179 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.07 estimate D2E/DX2 ! ! R2 R(2,7) 1.07 estimate D2E/DX2 ! ! R3 R(3,7) 1.07 estimate D2E/DX2 ! ! R4 R(4,8) 1.07 estimate D2E/DX2 ! ! R5 R(5,8) 1.07 estimate D2E/DX2 ! ! R6 R(6,8) 1.07 estimate D2E/DX2 ! ! R7 R(7,8) 1.54 estimate D2E/DX2 ! ! A1 A(1,7,2) 109.4713 estimate D2E/DX2 ! ! A2 A(1,7,3) 109.4712 estimate D2E/DX2 ! ! A3 A(1,7,8) 109.4712 estimate D2E/DX2 ! ! A4 A(2,7,3) 109.4712 estimate D2E/DX2 ! ! A5 A(2,7,8) 109.4712 estimate D2E/DX2 ! ! A6 A(3,7,8) 109.4712 estimate D2E/DX2 ! ! A7 A(4,8,5) 109.4713 estimate D2E/DX2 ! ! A8 A(4,8,6) 109.4712 estimate D2E/DX2 ! ! A9 A(4,8,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,8,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,8,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,8,7) 109.4712 estimate D2E/DX2 ! ! D1 D(1,7,8,4) -60.0001 estimate D2E/DX2 ! ! D2 D(1,7,8,5) 60.0 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 180.0 estimate D2E/DX2 ! ! D4 D(2,7,8,4) 60.0 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 180.0 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -60.0 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 180.0 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -60.0 estimate D2E/DX2 ! ! D9 D(3,7,8,6) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.164879 3.974226 0.873652 2 1 0 -2.164879 3.974226 -0.873652 3 1 0 -3.591552 3.469841 0.000000 4 1 0 -0.938236 2.017883 -0.000001 5 1 0 -2.364909 1.513497 0.873652 6 1 0 -2.364909 1.513497 -0.873651 7 13 0 -2.521552 3.469828 0.000000 8 15 0 -2.008236 2.017895 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.747303 0.000000 3 H 1.747303 1.747303 0.000000 4 H 2.468846 2.468845 3.024610 0.000000 5 H 2.468845 3.024610 2.468846 1.747303 0.000000 6 H 3.024610 2.468846 2.468846 1.747303 1.747303 7 Al 1.070000 1.070000 1.070000 2.148263 2.148263 8 P 2.148263 2.148263 2.148263 1.070000 1.070000 6 7 8 6 H 0.000000 7 Al 2.148263 0.000000 8 P 1.070000 1.540000 0.000000 Stoichiometry AlH6P Framework group C3[C3(AlP),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.886165 -0.482079 -1.171960 2 1 0 0.025590 1.008481 -1.171960 3 1 0 0.860575 -0.526402 -1.171960 4 1 0 -0.860575 0.526403 1.081372 5 1 0 -0.025591 -1.008481 1.081372 6 1 0 0.886166 0.482078 1.081372 7 13 0 0.000000 0.000000 -0.815294 8 15 0 0.000000 0.000000 0.724706 --------------------------------------------------------------------- Rotational constants (GHZ): 82.1231662 11.2389180 11.2389180 Standard basis: 3-21G (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.8686859552 Hartrees. Warning! P atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=1218879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -583.098840330 A.U. after 12 cycles Convg = 0.6516D-08 -V/T = 1.9905 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.48347 -55.43306 -6.55383 -4.71150 -4.70773 Alpha occ. eigenvalues -- -4.70773 -4.04198 -2.59336 -2.57917 -2.57917 Alpha occ. eigenvalues -- -0.83726 -0.55600 -0.55600 -0.50416 -0.30216 Alpha occ. eigenvalues -- -0.28035 -0.28035 Alpha virt. eigenvalues -- 0.04353 0.07650 0.07650 0.10818 0.11206 Alpha virt. eigenvalues -- 0.11206 0.16957 0.26389 0.26389 0.33570 Alpha virt. eigenvalues -- 0.38095 0.38095 0.46771 0.59414 0.67565 Alpha virt. eigenvalues -- 1.04936 1.04936 1.13784 1.13784 1.17504 Alpha virt. eigenvalues -- 1.22048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.867961 -0.023499 -0.023499 -0.013292 -0.013292 0.009396 2 H -0.023499 0.867961 -0.023499 -0.013292 0.009396 -0.013292 3 H -0.023499 -0.023499 0.867961 0.009396 -0.013292 -0.013292 4 H -0.013292 -0.013292 0.009396 0.762288 -0.051889 -0.051889 5 H -0.013292 0.009396 -0.013292 -0.051889 0.762288 -0.051889 6 H 0.009396 -0.013292 -0.013292 -0.051889 -0.051889 0.762288 7 Al 0.403460 0.403460 0.403460 -0.046895 -0.046895 -0.046895 8 P -0.091078 -0.091078 -0.091078 0.340695 0.340695 0.340695 7 8 1 H 0.403460 -0.091078 2 H 0.403460 -0.091078 3 H 0.403460 -0.091078 4 H -0.046895 0.340695 5 H -0.046895 0.340695 6 H -0.046895 0.340695 7 Al 12.057991 -0.193956 8 P -0.193956 14.357539 Mulliken atomic charges: 1 1 H -0.116156 2 H -0.116156 3 H -0.116156 4 H 0.064877 5 H 0.064877 6 H 0.064877 7 Al 0.066270 8 P 0.087566 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 Al -0.282198 8 P 0.282198 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 172.7781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.6718 Tot= 4.6718 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4097 YY= -28.4097 ZZ= -30.2576 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6160 YY= 0.6160 ZZ= -1.2320 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1324 YYY= -1.7362 ZZZ= 10.4807 XYY= -0.1324 XXY= 1.7362 XXZ= 6.9441 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.9441 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -54.5269 YYYY= -54.5269 ZZZZ= -161.5992 XXXY= 0.0000 XXXZ= -0.1549 YYYX= 0.0000 YYYZ= 2.0309 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -18.1756 XXZZ= -38.9444 YYZZ= -38.9444 XXYZ= -2.0309 YYXZ= 0.1549 ZZXY= 0.0000 N-N= 1.328686859552D+02 E-N=-1.659357010379D+03 KE= 5.887095792767D+02 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 1 0.147375921 0.203884943 0.358379921 2 1 0.147380834 0.203886698 -0.358376902 3 1 -0.437853626 -0.003016957 -0.000003009 4 1 0.366853932 -0.022436346 -0.000027929 5 1 -0.111689756 -0.191620570 0.293073632 6 1 -0.111735363 -0.191636680 -0.293045713 7 13 -0.148506614 0.420056338 0.000000010 8 15 0.148174671 -0.419117427 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.437853626 RMS 0.239491387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.874840452 RMS 0.249812867 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.11617 0.13141 0.13141 0.13141 0.13141 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.68630 0.68630 0.68630 0.68630 Eigenvalues --- 0.68630 0.68630 2.902931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.46077743D-01 EMin= 1.16167864D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.06784412 RMS(Int)= 0.00020822 Iteration 2 RMS(Cart)= 0.00023486 RMS(Int)= 0.00002324 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002324 ClnCor: largest displacement from symmetrization is 4.38D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.43785 0.00000 0.12445 0.12445 2.14646 R2 2.02201 0.43785 0.00000 0.12445 0.12445 2.14646 R3 2.02201 0.43785 0.00000 0.12445 0.12445 2.14646 R4 2.02201 0.36685 0.00000 0.10427 0.10427 2.12628 R5 2.02201 0.36685 0.00000 0.10427 0.10427 2.12628 R6 2.02201 0.36685 0.00000 0.10427 0.10427 2.12628 R7 2.91018 0.87484 0.00000 0.10164 0.10164 3.01181 A1 1.91063 0.00306 0.00000 0.00132 0.00132 1.91196 A2 1.91063 0.00306 0.00000 0.00132 0.00132 1.91196 A3 1.91063 -0.00306 0.00000 -0.00132 -0.00132 1.90931 A4 1.91063 0.00306 0.00000 0.00132 0.00132 1.91196 A5 1.91063 -0.00306 0.00000 -0.00132 -0.00132 1.90931 A6 1.91063 -0.00306 0.00000 -0.00132 -0.00132 1.90931 A7 1.91063 -0.02268 0.00000 -0.00982 -0.00987 1.90077 A8 1.91063 -0.02268 0.00000 -0.00982 -0.00987 1.90077 A9 1.91063 0.02268 0.00000 0.00982 0.00977 1.92040 A10 1.91063 -0.02268 0.00000 -0.00982 -0.00987 1.90077 A11 1.91063 0.02268 0.00000 0.00982 0.00977 1.92040 A12 1.91063 0.02268 0.00000 0.00982 0.00977 1.92040 D1 -1.04720 -0.00001 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 -0.00001 0.00000 0.00000 0.00000 1.04719 D3 3.14159 -0.00001 0.00000 0.00000 0.00000 3.14159 D4 1.04720 -0.00001 0.00000 0.00000 0.00000 1.04719 D5 3.14159 -0.00001 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 -0.00001 0.00000 0.00000 0.00000 -1.04720 D7 3.14159 -0.00001 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 -0.00001 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 -0.00001 0.00000 0.00000 0.00000 1.04719 Item Value Threshold Converged? Maximum Force 0.874840 0.000450 NO RMS Force 0.249813 0.000300 NO Maximum Displacement 0.143325 0.001800 NO RMS Displacement 0.067906 0.001200 NO Predicted change in Energy=-3.263285D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.152209 4.032270 0.927858 2 1 0 -2.152205 4.032271 -0.927855 3 1 0 -3.667396 3.496591 -0.000002 4 1 0 -0.875174 1.984438 -0.000003 5 1 0 -2.370162 1.455900 0.915489 6 1 0 -2.370168 1.455898 -0.915486 7 13 0 -2.531541 3.498081 0.000000 8 15 0 -2.000298 1.995441 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.855713 0.000000 3 H 1.855713 1.855713 0.000000 4 H 2.585606 2.585602 3.175392 0.000000 5 H 2.585602 3.175392 2.585606 1.830975 0.000000 6 H 3.175392 2.585606 2.585602 1.830975 1.830975 7 Al 1.135857 1.135857 1.135857 2.243806 2.243806 8 P 2.243361 2.243361 2.243361 1.125178 1.125178 6 7 8 6 H 0.000000 7 Al 2.243806 0.000000 8 P 1.125178 1.593783 0.000000 Stoichiometry AlH6P Framework group C3[C3(AlP),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.053355 -0.195786 -1.221692 2 1 0 -0.696233 -0.814340 -1.221692 3 1 0 -0.357122 1.010126 -1.221692 4 1 0 0.352356 -0.996662 1.134694 5 1 0 0.686956 0.803480 1.134694 6 1 0 -1.039313 0.193182 1.134694 7 13 0 0.000000 0.000000 -0.844491 8 15 0 0.000000 0.000000 0.749292 --------------------------------------------------------------------- Rotational constants (GHZ): 73.7852865 10.4283825 10.4283825 Standard basis: 3-21G (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.3412923161 Hartrees. Warning! P atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1218892. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -583.421676879 A.U. after 13 cycles Convg = 0.8635D-08 -V/T = 1.9931 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 1 0.112092269 0.151135831 0.270299088 2 1 0.112089873 0.151134998 -0.270300547 3 1 -0.329308574 -0.004916907 0.000001467 4 1 0.263564287 -0.022721419 0.000002907 5 1 -0.077149490 -0.143177289 0.208639920 6 1 -0.077144742 -0.143175600 -0.208642835 7 13 -0.136809942 0.386971877 0.000000009 8 15 0.132666320 -0.375251492 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.386971877 RMS 0.189542251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.725834010 RMS 0.194912506 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.23D-01 DEPred=-3.26D-01 R= 9.89D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.89D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12300898 RMS(Int)= 0.01626992 Iteration 2 RMS(Cart)= 0.01643227 RMS(Int)= 0.00013210 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00013207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013207 ClnCor: largest displacement from symmetrization is 4.10D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14646 0.32931 0.24890 0.00000 0.24890 2.39536 R2 2.14646 0.32931 0.24890 0.00000 0.24890 2.39536 R3 2.14646 0.32931 0.24890 0.00000 0.24890 2.39536 R4 2.12628 0.26377 0.20854 0.00000 0.20854 2.33482 R5 2.12628 0.26377 0.20854 0.00000 0.20854 2.33482 R6 2.12628 0.26377 0.20854 0.00000 0.20854 2.33482 R7 3.01181 0.72583 0.20327 0.00000 0.20327 3.21509 A1 1.91196 0.00481 0.00264 0.00000 0.00264 1.91459 A2 1.91196 0.00481 0.00264 0.00000 0.00264 1.91459 A3 1.90931 -0.00483 -0.00265 0.00000 -0.00265 1.90666 A4 1.91196 0.00481 0.00264 0.00000 0.00264 1.91459 A5 1.90931 -0.00483 -0.00265 0.00000 -0.00265 1.90666 A6 1.90931 -0.00483 -0.00265 0.00000 -0.00265 1.90666 A7 1.90077 -0.02141 -0.01974 0.00000 -0.02001 1.88075 A8 1.90077 -0.02141 -0.01974 0.00000 -0.02001 1.88075 A9 1.92040 0.02098 0.01953 0.00000 0.01924 1.93964 A10 1.90077 -0.02141 -0.01974 0.00000 -0.02001 1.88075 A11 1.92040 0.02098 0.01953 0.00000 0.01924 1.93964 A12 1.92040 0.02098 0.01953 0.00000 0.01924 1.93964 D1 -1.04720 0.00000 -0.00001 0.00000 -0.00001 -1.04721 D2 1.04719 0.00000 -0.00001 0.00000 -0.00001 1.04718 D3 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D4 1.04719 0.00000 -0.00001 0.00000 -0.00001 1.04718 D5 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D6 -1.04720 0.00000 -0.00001 0.00000 -0.00001 -1.04721 D7 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D8 -1.04720 0.00000 -0.00001 0.00000 -0.00001 -1.04721 D9 1.04719 0.00000 -0.00001 0.00000 -0.00001 1.04718 Item Value Threshold Converged? Maximum Force 0.725834 0.000450 NO RMS Force 0.194913 0.000300 NO Maximum Displacement 0.287366 0.001800 NO RMS Displacement 0.136148 0.001200 NO Predicted change in Energy=-3.850683D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.127007 4.149004 1.036417 2 1 0 -2.126994 4.149009 -1.036409 3 1 0 -3.819464 3.550653 -0.000008 4 1 0 -0.749794 1.915773 -0.000009 5 1 0 -2.379585 1.339577 0.998044 6 1 0 -2.379599 1.339572 -0.998035 7 13 0 -2.551904 3.555679 0.000000 8 15 0 -1.984807 1.951624 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.072827 0.000000 3 H 2.072827 2.072827 0.000000 4 H 2.821031 2.821019 3.477888 0.000000 5 H 2.821019 3.477888 2.821031 1.996079 0.000000 6 H 3.477888 2.821031 2.821019 1.996079 1.996079 7 Al 1.267570 1.267570 1.267570 2.436574 2.436574 8 P 2.433693 2.433693 2.433693 1.235533 1.235533 6 7 8 6 H 0.000000 7 Al 2.436574 0.000000 8 P 1.235533 1.701350 0.000000 Stoichiometry AlH6P Framework group C3[C3(AlP),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.176597 -0.218687 -1.320925 2 1 0 -0.777687 -0.909619 -1.320925 3 1 0 -0.398909 1.128306 -1.320925 4 1 0 0.384124 -1.086535 1.243649 5 1 0 0.748905 0.875929 1.243649 6 1 0 -1.133029 0.210606 1.243649 7 13 0 0.000000 0.000000 -0.903158 8 15 0 0.000000 0.000000 0.798192 --------------------------------------------------------------------- Rotational constants (GHZ): 60.5553245 9.0461386 9.0461386 Standard basis: 3-21G (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 117.6044290942 Hartrees. Warning! P atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1218892. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -583.848415026 A.U. after 12 cycles Convg = 0.6927D-08 -V/T = 1.9973 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 1 0.062706580 0.078264888 0.147613091 2 1 0.062729872 0.078273130 -0.147598823 3 1 -0.178322326 -0.006948408 -0.000014264 4 1 0.121034564 -0.019523897 -0.000028958 5 1 -0.031119217 -0.073316309 0.093203338 6 1 -0.031166505 -0.073333023 -0.093174384 7 13 -0.111794325 0.316214298 0.000000008 8 15 0.105931356 -0.299630680 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.316214298 RMS 0.121470589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.494057536 RMS 0.117435769 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68180. Iteration 1 RMS(Cart)= 0.12629289 RMS(Int)= 0.09085218 Iteration 2 RMS(Cart)= 0.10035107 RMS(Int)= 0.00615360 Iteration 3 RMS(Cart)= 0.00603441 RMS(Int)= 0.00035507 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00035507 ClnCor: largest displacement from symmetrization is 8.59D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39536 0.17835 0.41860 0.00000 0.41860 2.81396 R2 2.39536 0.17835 0.41860 0.00000 0.41860 2.81396 R3 2.39536 0.17835 0.41860 0.00000 0.41860 2.81396 R4 2.33482 0.12155 0.35072 0.00000 0.35072 2.68554 R5 2.33482 0.12155 0.35072 0.00000 0.35072 2.68554 R6 2.33482 0.12155 0.35072 0.00000 0.35072 2.68554 R7 3.21509 0.49406 0.34186 0.00000 0.34186 3.55695 A1 1.91459 0.00747 0.00444 0.00000 0.00442 1.91901 A2 1.91459 0.00747 0.00444 0.00000 0.00442 1.91901 A3 1.90666 -0.00754 -0.00446 0.00000 -0.00448 1.90218 A4 1.91459 0.00747 0.00444 0.00000 0.00442 1.91901 A5 1.90666 -0.00754 -0.00446 0.00000 -0.00448 1.90218 A6 1.90666 -0.00754 -0.00446 0.00000 -0.00448 1.90218 A7 1.88075 -0.01865 -0.03366 0.00000 -0.03438 1.84637 A8 1.88075 -0.01865 -0.03366 0.00000 -0.03438 1.84637 A9 1.93964 0.01761 0.03236 0.00000 0.03155 1.97119 A10 1.88075 -0.01865 -0.03366 0.00000 -0.03438 1.84637 A11 1.93964 0.01761 0.03236 0.00000 0.03155 1.97119 A12 1.93964 0.01761 0.03236 0.00000 0.03155 1.97119 D1 -1.04721 -0.00002 -0.00001 0.00000 -0.00001 -1.04723 D2 1.04718 -0.00002 -0.00001 0.00000 -0.00001 1.04717 D3 3.14158 -0.00002 -0.00001 0.00000 -0.00001 3.14156 D4 1.04718 -0.00002 -0.00001 0.00000 -0.00001 1.04717 D5 3.14158 -0.00002 -0.00001 0.00000 -0.00001 3.14156 D6 -1.04721 -0.00002 -0.00001 0.00000 -0.00001 -1.04723 D7 3.14158 -0.00002 -0.00001 0.00000 -0.00001 3.14156 D8 -1.04721 -0.00002 -0.00001 0.00000 -0.00001 -1.04723 D9 1.04718 -0.00002 -0.00001 0.00000 -0.00001 1.04717 Item Value Threshold Converged? Maximum Force 0.494058 0.000450 NO RMS Force 0.117436 0.000300 NO Maximum Displacement 0.485362 0.001800 NO RMS Displacement 0.229913 0.001200 NO Predicted change in Energy=-1.722213D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.085003 4.347158 1.219433 2 1 0 -2.084971 4.347170 -1.219414 3 1 0 -4.076306 3.643154 -0.000019 4 1 0 -0.541355 1.795084 -0.000020 5 1 0 -2.392166 1.140749 1.133400 6 1 0 -2.392199 1.140738 -1.133381 7 13 0 -2.587274 3.655726 0.000000 8 15 0 -1.959878 1.881112 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.438847 0.000000 3 H 2.438847 2.438847 0.000000 4 H 3.222266 3.222237 3.988889 0.000000 5 H 3.222237 3.988889 3.222266 2.266781 0.000000 6 H 3.988889 3.222266 3.222237 2.266781 2.266781 7 Al 1.489085 1.489085 1.489085 2.765461 2.765461 8 P 2.753917 2.753917 2.753917 1.421129 1.421129 6 7 8 6 H 0.000000 7 Al 2.765461 0.000000 8 P 1.421129 1.882255 0.000000 Stoichiometry AlH6P Framework group C3[C3(AlP),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.384362 -0.257293 -1.487090 2 1 0 -0.915004 -1.070246 -1.487090 3 1 0 -0.469358 1.327540 -1.487090 4 1 0 0.436208 -1.233891 1.433571 5 1 0 0.850477 0.994713 1.433571 6 1 0 -1.286685 0.239178 1.433571 7 13 0 0.000000 0.000000 -1.002617 8 15 0 0.000000 0.000000 0.879638 --------------------------------------------------------------------- Rotational constants (GHZ): 45.2320743 7.2637371 7.2637371 Standard basis: 3-21G (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 104.2824672878 Hartrees. Warning! P atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (E) (E) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1218892. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -584.156582663 A.U. after 13 cycles Convg = 0.2934D-08 -V/T = 2.0017 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 1 0.017711629 0.013673808 0.036795614 2 1 0.017693841 0.013667521 -0.036806506 3 1 -0.042393402 -0.007575709 0.000010893 4 1 -0.000379660 -0.010542530 -0.000015731 5 1 0.005109049 -0.008602054 -0.003345389 6 1 0.005083361 -0.008611136 0.003361119 7 13 -0.075782267 0.214352889 0.000000005 8 15 0.072957449 -0.206362789 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.214352889 RMS 0.066299870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.248319114 RMS 0.049558242 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 Use linear search instead of GDIIS. Linear search step of 0.969 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.95983. Iteration 1 RMS(Cart)= 0.12691158 RMS(Int)= 0.08328705 Iteration 2 RMS(Cart)= 0.09565622 RMS(Int)= 0.00075172 Iteration 3 RMS(Cart)= 0.00065762 RMS(Int)= 0.00036210 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00036210 ClnCor: largest displacement from symmetrization is 2.93D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81396 0.04246 0.40179 0.00000 0.40179 3.21575 R2 2.81396 0.04246 0.40179 0.00000 0.40179 3.21575 R3 2.81396 0.04246 0.40179 0.00000 0.40179 3.21575 R4 2.68554 0.00026 0.33664 0.00000 0.33664 3.02218 R5 2.68554 0.00026 0.33664 0.00000 0.33664 3.02218 R6 2.68554 0.00026 0.33664 0.00000 0.33664 3.02218 R7 3.55695 0.24832 0.32813 0.00000 0.32813 3.88508 A1 1.91901 0.01015 0.00424 0.00000 0.00422 1.92323 A2 1.91901 0.01015 0.00424 0.00000 0.00422 1.92323 A3 1.90218 -0.01034 -0.00430 0.00000 -0.00432 1.89786 A4 1.91901 0.01015 0.00424 0.00000 0.00422 1.92323 A5 1.90218 -0.01034 -0.00430 0.00000 -0.00432 1.89786 A6 1.90218 -0.01034 -0.00430 0.00000 -0.00432 1.89786 A7 1.84637 -0.01407 -0.03300 0.00000 -0.03372 1.81266 A8 1.84637 -0.01407 -0.03300 0.00000 -0.03372 1.81266 A9 1.97119 0.01257 0.03028 0.00000 0.02944 2.00064 A10 1.84637 -0.01407 -0.03300 0.00000 -0.03372 1.81266 A11 1.97119 0.01257 0.03028 0.00000 0.02944 2.00064 A12 1.97119 0.01257 0.03028 0.00000 0.02944 2.00064 D1 -1.04723 0.00000 -0.00001 0.00000 -0.00001 -1.04724 D2 1.04717 0.00000 -0.00001 0.00000 -0.00001 1.04715 D3 3.14156 0.00000 -0.00001 0.00000 -0.00001 3.14155 D4 1.04717 0.00000 -0.00001 0.00000 -0.00001 1.04715 D5 3.14156 0.00000 -0.00001 0.00000 -0.00001 3.14155 D6 -1.04723 0.00000 -0.00001 0.00000 -0.00001 -1.04724 D7 3.14156 0.00000 -0.00001 0.00000 -0.00001 3.14155 D8 -1.04723 0.00000 -0.00001 0.00000 -0.00001 -1.04724 D9 1.04717 0.00000 -0.00001 0.00000 -0.00001 1.04715 Item Value Threshold Converged? Maximum Force 0.248319 0.000450 NO RMS Force 0.049558 0.000300 NO Maximum Displacement 0.468196 0.001800 NO RMS Displacement 0.221692 0.001200 NO Predicted change in Energy=-4.078157D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.045083 4.539359 1.395612 2 1 0 -2.045030 4.539378 -1.395579 3 1 0 -4.324064 3.733648 -0.000033 4 1 0 -0.344432 1.673279 -0.000033 5 1 0 -2.400380 0.946419 1.259034 6 1 0 -2.400435 0.946400 -1.259001 7 13 0 -2.622501 3.755366 0.000000 8 15 0 -1.937227 1.817043 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.791192 0.000000 3 H 2.791192 2.791192 0.000000 4 H 3.613095 3.613046 4.481361 0.000000 5 H 3.613046 4.481361 3.613095 2.518035 0.000000 6 H 4.481361 3.613095 3.613046 2.518035 2.518035 7 Al 1.701702 1.701702 1.701702 3.086209 3.086209 8 P 3.061106 3.061106 3.061106 1.599269 1.599269 6 7 8 6 H 0.000000 7 Al 3.086209 0.000000 8 P 1.599269 2.055893 0.000000 Stoichiometry AlH6P Framework group C3[C3(AlP),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.584365 -0.294455 -1.645674 2 1 0 -1.047188 -1.224873 -1.645674 3 1 0 -0.537177 1.519328 -1.645674 4 1 0 0.484548 -1.370661 1.623368 5 1 0 0.944754 1.104962 1.623368 6 1 0 -1.429302 0.265700 1.623368 7 13 0 0.000000 0.000000 -1.098982 8 15 0 0.000000 0.000000 0.956912 --------------------------------------------------------------------- Rotational constants (GHZ): 35.4855467 6.0002547 6.0002547 Standard basis: 3-21G (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 94.1083852110 Hartrees. Warning! P atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. 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 (A) (A) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) Virtual (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1218892. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -584.201429105 A.U. after 13 cycles Convg = 0.2460D-08 -V/T = 2.0042 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 1 -0.002388800 -0.013690126 -0.011832920 2 1 -0.002411893 -0.013698290 0.011818778 3 1 0.016911268 -0.006866785 0.000014141 4 1 -0.045532367 -0.002645176 0.000009820 5 1 0.016416869 0.019256343 -0.037945661 6 1 0.016432904 0.019262010 0.037935842 7 13 -0.051547801 0.145804823 0.000000004 8 15 0.052119820 -0.147422799 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.147422799 RMS 0.048134444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.118315734 RMS 0.028205449 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 Use linear search instead of GDIIS. Eigenvalues --- 0.11617 0.12880 0.12880 0.13179 0.13179 Eigenvalues --- 0.15725 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16052 0.17116 0.68630 0.68630 0.68630 Eigenvalues --- 0.68630 0.68656 2.156261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.11302269D-02 EMin= 1.16167850D-01 Quartic linear search produced a step of -0.22036. Iteration 1 RMS(Cart)= 0.07521930 RMS(Int)= 0.00291450 Iteration 2 RMS(Cart)= 0.00323555 RMS(Int)= 0.00114830 Iteration 3 RMS(Cart)= 0.00000376 RMS(Int)= 0.00114830 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114830 ClnCor: largest displacement from symmetrization is 9.72D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21575 -0.01682 -0.08854 -0.00453 -0.09307 3.12268 R2 3.21575 -0.01682 -0.08854 -0.00453 -0.09307 3.12268 R3 3.21575 -0.01682 -0.08854 -0.00453 -0.09307 3.12268 R4 3.02218 -0.04511 -0.07418 -0.04895 -0.12314 2.89904 R5 3.02218 -0.04511 -0.07418 -0.04895 -0.12314 2.89904 R6 3.02218 -0.04511 -0.07418 -0.04895 -0.12314 2.89904 R7 3.88508 0.11832 -0.07231 0.05504 -0.01726 3.86781 A1 1.92323 0.01138 -0.00093 0.06112 0.05756 1.98080 A2 1.92323 0.01138 -0.00093 0.06112 0.05756 1.98080 A3 1.89786 -0.01170 0.00095 -0.06285 -0.06405 1.83380 A4 1.92323 0.01138 -0.00093 0.06112 0.05756 1.98080 A5 1.89786 -0.01170 0.00095 -0.06285 -0.06405 1.83380 A6 1.89786 -0.01170 0.00095 -0.06285 -0.06405 1.83380 A7 1.81266 -0.01004 0.00743 -0.05907 -0.05219 1.76047 A8 1.81266 -0.01004 0.00743 -0.05907 -0.05219 1.76047 A9 2.00064 0.00858 -0.00649 0.05046 0.04329 2.04393 A10 1.81266 -0.01004 0.00743 -0.05907 -0.05219 1.76047 A11 2.00064 0.00858 -0.00649 0.05046 0.04329 2.04393 A12 2.00064 0.00858 -0.00649 0.05046 0.04329 2.04393 D1 -1.04724 0.00001 0.00000 0.00006 0.00006 -1.04718 D2 1.04715 0.00001 0.00000 0.00006 0.00006 1.04722 D3 3.14155 0.00001 0.00000 0.00006 0.00006 -3.14157 D4 1.04715 0.00001 0.00000 0.00006 0.00006 1.04722 D5 3.14155 0.00001 0.00000 0.00006 0.00006 -3.14157 D6 -1.04724 0.00001 0.00000 0.00006 0.00006 -1.04718 D7 3.14155 0.00001 0.00000 0.00006 0.00006 -3.14157 D8 -1.04724 0.00001 0.00000 0.00006 0.00006 -1.04718 D9 1.04715 0.00001 0.00000 0.00006 0.00006 1.04722 Item Value Threshold Converged? Maximum Force 0.118316 0.000450 NO RMS Force 0.028205 0.000300 NO Maximum Displacement 0.174855 0.001800 NO RMS Displacement 0.076332 0.001200 NO Predicted change in Energy=-1.242235D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.030689 4.474958 1.381850 2 1 0 -2.030706 4.474952 -1.381861 3 1 0 -4.287268 3.677168 0.000011 4 1 0 -0.436961 1.670366 0.000016 5 1 0 -2.368204 0.987595 1.182618 6 1 0 -2.368177 0.987605 -1.182635 7 13 0 -2.639688 3.803979 0.000000 8 15 0 -1.957459 1.874269 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.763711 0.000000 3 H 2.763711 2.763711 0.000000 4 H 3.509298 3.509318 4.341902 0.000000 5 H 3.509318 4.341902 3.509298 2.365253 0.000000 6 H 4.341902 3.509298 3.509318 2.365253 2.365253 7 Al 1.652454 1.652454 1.652454 3.066644 3.066644 8 P 2.945922 2.945922 2.945922 1.534108 1.534108 6 7 8 6 H 0.000000 7 Al 3.066644 0.000000 8 P 1.534108 2.046757 0.000000 Stoichiometry AlH6P Framework group C3[C3(AlP),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.568759 -0.291598 -1.536967 2 1 0 -1.036911 -1.212786 -1.536967 3 1 0 -0.531848 1.504384 -1.536967 4 1 0 0.455193 -1.287481 1.638463 5 1 0 0.887394 1.037949 1.638463 6 1 0 -1.342587 0.249532 1.638463 7 13 0 0.000000 0.000000 -1.107352 8 15 0 0.000000 0.000000 0.939406 --------------------------------------------------------------------- Rotational constants (GHZ): 37.8956607 6.1374995 6.1374995 Standard basis: 3-21G (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 95.7568910879 Hartrees. Warning! P atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. 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 (A) (A) (A) (E) (E) (A) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1218892. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -584.222707101 A.U. after 11 cycles Convg = 0.1339D-08 -V/T = 2.0037 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 1 -0.001015290 -0.006465066 -0.005388168 2 1 -0.001013428 -0.006464408 0.005389308 3 1 0.007785451 -0.003353655 -0.000001140 4 1 -0.032986929 0.000875386 -0.000007458 5 1 0.010589461 0.016281373 -0.026677407 6 1 0.010577282 0.016277066 0.026684866 7 13 -0.047541914 0.134474026 0.000000003 8 15 0.053605367 -0.151624722 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.151624722 RMS 0.045501548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.125359839 RMS 0.026395388 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.13D-02 DEPred=-1.24D-02 R= 1.71D+00 SS= 1.41D+00 RLast= 3.28D-01 DXNew= 8.4853D-01 9.8505D-01 Trust test= 1.71D+00 RLast= 3.28D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.09440 0.11617 0.12760 0.12760 0.13365 Eigenvalues --- 0.13365 0.15960 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16170 0.61901 0.68630 0.68630 Eigenvalues --- 0.68630 0.68630 1.596751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.52582070D-02 EMin= 9.43993432D-02 Quartic linear search produced a step of 1.12506. Iteration 1 RMS(Cart)= 0.09364929 RMS(Int)= 0.00845129 Iteration 2 RMS(Cart)= 0.00764555 RMS(Int)= 0.00562525 Iteration 3 RMS(Cart)= 0.00010609 RMS(Int)= 0.00562504 Iteration 4 RMS(Cart)= 0.00000389 RMS(Int)= 0.00562504 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00562504 ClnCor: largest displacement from symmetrization is 1.03D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12268 -0.00751 -0.10470 0.03708 -0.06762 3.05506 R2 3.12268 -0.00751 -0.10470 0.03708 -0.06762 3.05506 R3 3.12268 -0.00751 -0.10470 0.03708 -0.06762 3.05506 R4 2.89904 -0.03281 -0.13854 -0.01851 -0.15704 2.74200 R5 2.89904 -0.03281 -0.13854 -0.01851 -0.15704 2.74200 R6 2.89904 -0.03281 -0.13854 -0.01851 -0.15704 2.74200 R7 3.86781 0.12536 -0.01942 0.10480 0.08538 3.95319 A1 1.98080 0.00604 0.06476 0.02322 0.07286 2.05366 A2 1.98080 0.00604 0.06476 0.02322 0.07286 2.05366 A3 1.83380 -0.00735 -0.07206 -0.02828 -0.10815 1.72565 A4 1.98080 0.00604 0.06476 0.02322 0.07286 2.05366 A5 1.83380 -0.00735 -0.07206 -0.02828 -0.10815 1.72565 A6 1.83380 -0.00735 -0.07206 -0.02828 -0.10815 1.72565 A7 1.76047 -0.00498 -0.05871 -0.01005 -0.07020 1.69026 A8 1.76047 -0.00498 -0.05871 -0.01005 -0.07020 1.69026 A9 2.04393 0.00402 0.04871 0.00811 0.05493 2.09886 A10 1.76047 -0.00498 -0.05871 -0.01005 -0.07020 1.69026 A11 2.04393 0.00402 0.04871 0.00811 0.05493 2.09886 A12 2.04393 0.00402 0.04871 0.00811 0.05493 2.09886 D1 -1.04718 0.00000 0.00007 -0.00013 -0.00006 -1.04724 D2 1.04722 0.00000 0.00007 -0.00013 -0.00006 1.04716 D3 -3.14157 0.00000 0.00007 -0.00013 -0.00006 3.14155 D4 1.04722 0.00000 0.00007 -0.00013 -0.00006 1.04716 D5 -3.14157 0.00000 0.00007 -0.00013 -0.00006 3.14155 D6 -1.04718 0.00000 0.00007 -0.00013 -0.00006 -1.04724 D7 -3.14157 0.00000 0.00007 -0.00013 -0.00006 3.14155 D8 -1.04718 0.00000 0.00007 -0.00013 -0.00006 -1.04724 D9 1.04722 0.00000 0.00007 -0.00013 -0.00006 1.04716 Item Value Threshold Converged? Maximum Force 0.125360 0.000450 NO RMS Force 0.026395 0.000300 NO Maximum Displacement 0.215677 0.001800 NO RMS Displacement 0.095586 0.001200 NO Predicted change in Energy=-1.918899D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.003903 4.401639 1.383336 2 1 0 -2.003861 4.401654 -1.383310 3 1 0 -4.262848 3.603012 -0.000026 4 1 0 -0.551093 1.656508 -0.000028 5 1 0 -2.323590 1.029860 1.085451 6 1 0 -2.323635 1.029844 -1.085424 7 13 0 -2.673755 3.900341 0.000000 8 15 0 -1.976466 1.928034 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.766646 0.000000 3 H 2.766646 2.766646 0.000000 4 H 3.400014 3.399975 4.191182 0.000000 5 H 3.399975 4.191182 3.400014 2.170875 0.000000 6 H 4.191182 3.400014 3.399975 2.170875 2.170875 7 Al 1.616670 1.616670 1.616670 3.088767 3.088767 8 P 2.834271 2.834271 2.834271 1.451005 1.451005 6 7 8 6 H 0.000000 7 Al 3.088767 0.000000 8 P 1.451005 2.091939 0.000000 Stoichiometry AlH6P Framework group C3[C3(AlP),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.570431 -0.291872 -1.399359 2 1 0 -1.037984 -1.214097 -1.399359 3 1 0 -0.532447 1.505969 -1.399359 4 1 0 0.417745 -1.181689 1.673041 5 1 0 0.814500 0.952622 1.673041 6 1 0 -1.232245 0.229067 1.673041 7 13 0 0.000000 0.000000 -1.150004 8 15 0 0.000000 0.000000 0.941934 --------------------------------------------------------------------- Rotational constants (GHZ): 40.5477427 6.0334065 6.0334065 Standard basis: 3-21G (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 96.2054140729 Hartrees. Warning! P atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. 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 (A) (A) (A) (E) (E) (A) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) Virtual (E) (E) (A) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1218892. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -584.245022470 A.U. after 10 cycles Convg = 0.4199D-08 -V/T = 2.0034 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 1 -0.000511974 0.001662701 0.000115870 2 1 -0.000518509 0.001660390 -0.000119872 3 1 -0.000707725 0.001593495 0.000004002 4 1 -0.007832099 0.003860994 0.000006367 5 1 0.000785555 0.006907678 -0.005283558 6 1 0.000795952 0.006911353 0.005277191 7 13 -0.033853454 0.095755721 0.000000002 8 15 0.041842254 -0.118352332 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.118352332 RMS 0.033110378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.106778648 RMS 0.020461682 Search for a local minimum. Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.23D-02 DEPred=-1.92D-02 R= 1.16D+00 SS= 1.41D+00 RLast= 4.12D-01 DXNew= 1.4270D+00 1.2364D+00 Trust test= 1.16D+00 RLast= 4.12D-01 DXMaxT set to 1.24D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.11617 0.12617 0.12617 0.12915 0.13636 Eigenvalues --- 0.13636 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16618 0.49505 0.68630 0.68630 Eigenvalues --- 0.68630 0.68630 1.165221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.25952493D-02 EMin= 1.16167954D-01 Quartic linear search produced a step of 0.35466. Iteration 1 RMS(Cart)= 0.03638092 RMS(Int)= 0.00223833 Iteration 2 RMS(Cart)= 0.00063820 RMS(Int)= 0.00218020 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00218020 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00218020 ClnCor: largest displacement from symmetrization is 1.43D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05506 0.00040 -0.02398 0.04417 0.02018 3.07525 R2 3.05506 0.00040 -0.02398 0.04417 0.02018 3.07525 R3 3.05506 0.00040 -0.02398 0.04417 0.02018 3.07525 R4 2.74200 -0.00842 -0.05570 0.00420 -0.05150 2.69051 R5 2.74200 -0.00842 -0.05570 0.00420 -0.05150 2.69051 R6 2.74200 -0.00842 -0.05570 0.00420 -0.05150 2.69051 R7 3.95319 0.10678 0.03028 0.11539 0.14567 4.09887 A1 2.05366 -0.00211 0.02584 -0.00563 0.01409 2.06775 A2 2.05366 -0.00211 0.02584 -0.00563 0.01409 2.06775 A3 1.72565 0.00409 -0.03836 0.01091 -0.03003 1.69563 A4 2.05366 -0.00211 0.02584 -0.00563 0.01409 2.06775 A5 1.72565 0.00409 -0.03836 0.01091 -0.03003 1.69563 A6 1.72565 0.00409 -0.03836 0.01091 -0.03003 1.69563 A7 1.69026 0.00307 -0.02490 0.00570 -0.01951 1.67075 A8 1.69026 0.00307 -0.02490 0.00570 -0.01951 1.67075 A9 2.09886 -0.00234 0.01948 -0.00433 0.01473 2.11359 A10 1.69026 0.00307 -0.02490 0.00570 -0.01951 1.67075 A11 2.09886 -0.00234 0.01948 -0.00433 0.01473 2.11359 A12 2.09886 -0.00234 0.01948 -0.00433 0.01473 2.11359 D1 -1.04724 0.00000 -0.00002 0.00011 0.00009 -1.04714 D2 1.04716 0.00000 -0.00002 0.00011 0.00009 1.04725 D3 3.14155 0.00000 -0.00002 0.00011 0.00009 -3.14154 D4 1.04716 0.00000 -0.00002 0.00011 0.00009 1.04725 D5 3.14155 0.00000 -0.00002 0.00011 0.00009 -3.14154 D6 -1.04724 0.00000 -0.00002 0.00011 0.00009 -1.04714 D7 3.14155 0.00000 -0.00002 0.00011 0.00009 -3.14154 D8 -1.04724 0.00000 -0.00002 0.00011 0.00009 -1.04714 D9 1.04716 0.00000 -0.00002 0.00011 0.00009 1.04725 Item Value Threshold Converged? Maximum Force 0.106779 0.000450 NO RMS Force 0.020462 0.000300 NO Maximum Displacement 0.102776 0.001800 NO RMS Displacement 0.036019 0.001200 NO Predicted change in Energy=-8.462100D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.999321 4.414873 1.398346 2 1 0 -1.999370 4.414856 -1.398376 3 1 0 -4.282869 3.607548 0.000030 4 1 0 -0.575472 1.622740 0.000044 5 1 0 -2.299604 1.013191 1.055762 6 1 0 -2.299532 1.013216 -1.055806 7 13 0 -2.692983 3.954728 0.000000 8 15 0 -1.969999 1.909741 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.796722 0.000000 3 H 2.796722 2.796722 0.000000 4 H 3.431997 3.432051 4.205265 0.000000 5 H 3.432051 4.205265 3.431997 2.111569 0.000000 6 H 4.205265 3.431997 3.432051 2.111569 2.111569 7 Al 1.627351 1.627351 1.627351 3.149924 3.149924 8 P 2.869131 2.869131 2.869131 1.423754 1.423754 6 7 8 6 H 0.000000 7 Al 3.149924 0.000000 8 P 1.423754 2.169026 0.000000 Stoichiometry AlH6P Framework group C3[C3(AlP),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.587493 -0.295100 -1.397938 2 1 0 -1.049310 -1.227259 -1.397938 3 1 0 -0.538183 1.522359 -1.397938 4 1 0 0.406399 -1.149382 1.709122 5 1 0 0.792195 0.926643 1.709122 6 1 0 -1.198594 0.222739 1.709122 7 13 0 0.000000 0.000000 -1.195319 8 15 0 0.000000 0.000000 0.973707 --------------------------------------------------------------------- Rotational constants (GHZ): 40.8338659 5.6895874 5.6895874 Standard basis: 3-21G (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 94.4552229010 Hartrees. Warning! P atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. 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 (A) (A) (A) (E) (E) (A) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) Virtual (E) (E) (A) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1219038. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -584.257691194 A.U. after 11 cycles Convg = 0.1473D-08 -V/T = 2.0035 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 1 -0.002095158 0.001801512 -0.002398008 2 1 -0.002108780 0.001796696 0.002389667 3 1 0.001807169 0.003181139 0.000008342 4 1 0.002997314 0.004086735 0.000007743 5 1 -0.002931909 0.001990519 0.003623134 6 1 -0.002919265 0.001994990 -0.003630877 7 13 -0.023111400 0.065371431 0.000000002 8 15 0.028362028 -0.080223023 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.080223023 RMS 0.022513803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.076527129 RMS 0.014918997 Search for a local minimum. Step number 8 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -1.27D-02 DEPred=-8.46D-03 R= 1.50D+00 SS= 1.41D+00 RLast= 1.88D-01 DXNew= 2.0793D+00 5.6518D-01 Trust test= 1.50D+00 RLast= 1.88D-01 DXMaxT set to 1.24D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.11617 0.12581 0.12581 0.13694 0.13694 Eigenvalues --- 0.15274 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20256 0.26259 0.68630 0.68630 Eigenvalues --- 0.68630 0.68630 0.890601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.03885639D-03 EMin= 1.16167369D-01 Quartic linear search produced a step of 1.69100. Iteration 1 RMS(Cart)= 0.04559829 RMS(Int)= 0.01936643 Iteration 2 RMS(Cart)= 0.02713937 RMS(Int)= 0.00087607 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00087607 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00087607 ClnCor: largest displacement from symmetrization is 3.84D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07525 -0.00244 0.03413 0.01978 0.05391 3.12916 R2 3.07525 -0.00244 0.03413 0.01978 0.05391 3.12916 R3 3.07525 -0.00244 0.03413 0.01978 0.05391 3.12916 R4 2.69051 0.00211 -0.08708 0.03205 -0.05503 2.63547 R5 2.69051 0.00211 -0.08708 0.03205 -0.05503 2.63547 R6 2.69051 0.00211 -0.08708 0.03205 -0.05503 2.63547 R7 4.09887 0.07653 0.24634 0.05588 0.30221 4.40108 A1 2.06775 -0.00300 0.02382 -0.01453 0.00678 2.07453 A2 2.06775 -0.00300 0.02382 -0.01453 0.00678 2.07453 A3 1.69563 0.00711 -0.05077 0.03446 -0.01723 1.67840 A4 2.06775 -0.00300 0.02382 -0.01453 0.00678 2.07453 A5 1.69563 0.00711 -0.05077 0.03446 -0.01723 1.67840 A6 1.69563 0.00711 -0.05077 0.03446 -0.01723 1.67840 A7 1.67075 0.00595 -0.03299 0.03633 0.00325 1.67401 A8 1.67075 0.00595 -0.03299 0.03633 0.00325 1.67401 A9 2.11359 -0.00446 0.02491 -0.02724 -0.00244 2.11115 A10 1.67075 0.00595 -0.03299 0.03633 0.00325 1.67401 A11 2.11359 -0.00446 0.02491 -0.02724 -0.00244 2.11115 A12 2.11359 -0.00446 0.02491 -0.02724 -0.00244 2.11115 D1 -1.04714 0.00001 0.00016 0.00016 0.00031 -1.04683 D2 1.04725 0.00001 0.00016 0.00016 0.00031 1.04757 D3 -3.14154 0.00001 0.00016 0.00016 0.00031 -3.14122 D4 1.04725 0.00001 0.00016 0.00016 0.00031 1.04757 D5 -3.14154 0.00001 0.00016 0.00016 0.00031 -3.14122 D6 -1.04714 0.00001 0.00016 0.00016 0.00031 -1.04683 D7 -3.14154 0.00001 0.00016 0.00016 0.00031 -3.14122 D8 -1.04714 0.00001 0.00016 0.00016 0.00031 -1.04683 D9 1.04725 0.00001 0.00016 0.00016 0.00031 1.04757 Item Value Threshold Converged? Maximum Force 0.076527 0.000450 NO RMS Force 0.014919 0.000300 NO Maximum Displacement 0.147023 0.001800 NO RMS Displacement 0.069629 0.001200 NO Predicted change in Energy=-9.358216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.003514 4.474631 1.425634 2 1 0 -2.003862 4.474508 -1.425847 3 1 0 -4.331922 3.651446 0.000213 4 1 0 -0.577514 1.558968 0.000285 5 1 0 -2.269059 0.960940 1.035566 6 1 0 -2.268593 0.961105 -1.035852 7 13 0 -2.720489 4.032529 0.000000 8 15 0 -1.944199 1.836764 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.851480 0.000000 3 H 2.851480 2.851480 0.000000 4 H 3.544881 3.545235 4.298144 0.000000 5 H 3.545235 4.298144 3.544881 2.071418 0.000000 6 H 4.298144 3.544881 3.545235 2.071418 2.071418 7 Al 1.655880 1.655880 1.655880 3.272743 3.272743 8 P 2.999049 2.999049 2.999049 1.394632 1.394632 6 7 8 6 H 0.000000 7 Al 3.272743 0.000000 8 P 1.394632 2.328951 0.000000 Stoichiometry AlH6P Framework group C3[C3(AlP),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.618542 -0.301057 -1.458423 2 1 0 -1.069994 -1.251170 -1.458423 3 1 0 -0.548548 1.552227 -1.458423 4 1 0 0.398900 -1.127447 1.765819 5 1 0 0.776948 0.909181 1.765819 6 1 0 -1.175847 0.218266 1.765819 7 13 0 0.000000 0.000000 -1.280587 8 15 0 0.000000 0.000000 1.048363 --------------------------------------------------------------------- Rotational constants (GHZ): 40.3692405 5.0343295 5.0343295 Standard basis: 3-21G (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 90.6797554744 Hartrees. Warning! P atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. 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 (A) (A) (A) (E) (E) (A) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) Virtual (E) (E) (A) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1219038. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -584.271156978 A.U. after 11 cycles Convg = 0.1768D-08 -V/T = 2.0037 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 1 -0.004943230 -0.000236558 -0.008234036 2 1 -0.004963780 -0.000243824 0.008221451 3 1 0.008482402 0.004509936 0.000012585 4 1 0.015302840 0.002300249 0.000013695 5 1 -0.006196619 -0.005300665 0.013151925 6 1 -0.006174255 -0.005292757 -0.013165620 7 13 -0.009935436 0.028102741 0.000000001 8 15 0.008428077 -0.023839122 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.028102741 RMS 0.010253232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034081300 RMS 0.009296628 Search for a local minimum. Step number 9 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.35D-02 DEPred=-9.36D-03 R= 1.44D+00 SS= 1.41D+00 RLast= 3.32D-01 DXNew= 2.0793D+00 9.9597D-01 Trust test= 1.44D+00 RLast= 3.32D-01 DXMaxT set to 1.24D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.11616 0.12587 0.12587 0.12811 0.13722 Eigenvalues --- 0.13722 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16022 0.18909 0.23649 0.68630 0.68630 Eigenvalues --- 0.68630 0.68630 0.849291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.93157135D-03 EMin= 1.16160316D-01 Quartic linear search produced a step of 0.57107. Iteration 1 RMS(Cart)= 0.05271307 RMS(Int)= 0.00073050 Iteration 2 RMS(Cart)= 0.00083549 RMS(Int)= 0.00013670 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013670 ClnCor: largest displacement from symmetrization is 4.12D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12916 -0.00929 0.03079 0.00382 0.03461 3.16377 R2 3.12916 -0.00929 0.03079 0.00382 0.03461 3.16377 R3 3.12916 -0.00929 0.03079 0.00382 0.03461 3.16377 R4 2.63547 0.01454 -0.03143 0.03585 0.00443 2.63990 R5 2.63547 0.01454 -0.03143 0.03585 0.00443 2.63990 R6 2.63547 0.01454 -0.03143 0.03585 0.00443 2.63990 R7 4.40108 0.03408 0.17259 0.03097 0.20355 4.60463 A1 2.07453 -0.00246 0.00387 -0.00669 -0.00316 2.07137 A2 2.07453 -0.00246 0.00387 -0.00669 -0.00316 2.07137 A3 1.67840 0.00673 -0.00984 0.01830 0.00833 1.68673 A4 2.07453 -0.00246 0.00387 -0.00669 -0.00316 2.07137 A5 1.67840 0.00673 -0.00984 0.01830 0.00833 1.68673 A6 1.67840 0.00673 -0.00984 0.01830 0.00833 1.68673 A7 1.67401 0.00671 0.00186 0.02853 0.03026 1.70427 A8 1.67401 0.00671 0.00186 0.02853 0.03026 1.70427 A9 2.11115 -0.00504 -0.00139 -0.02144 -0.02300 2.08815 A10 1.67401 0.00671 0.00186 0.02853 0.03026 1.70427 A11 2.11115 -0.00504 -0.00139 -0.02144 -0.02300 2.08815 A12 2.11115 -0.00504 -0.00139 -0.02144 -0.02300 2.08815 D1 -1.04683 0.00001 0.00018 0.00018 0.00036 -1.04647 D2 1.04757 0.00001 0.00018 0.00018 0.00036 1.04792 D3 -3.14122 0.00001 0.00018 0.00018 0.00036 -3.14087 D4 1.04757 0.00001 0.00018 0.00018 0.00036 1.04792 D5 -3.14122 0.00001 0.00018 0.00018 0.00036 -3.14087 D6 -1.04683 0.00001 0.00018 0.00018 0.00036 -1.04647 D7 -3.14122 0.00001 0.00018 0.00018 0.00036 -3.14087 D8 -1.04683 0.00001 0.00018 0.00018 0.00036 -1.04647 D9 1.04757 0.00001 0.00018 0.00018 0.00036 1.04792 Item Value Threshold Converged? Maximum Force 0.034081 0.000450 NO RMS Force 0.009297 0.000300 NO Maximum Displacement 0.124257 0.001800 NO RMS Displacement 0.053472 0.001200 NO Predicted change in Energy=-2.775613D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.013427 4.528190 1.439949 2 1 0 -2.014116 4.527947 -1.440371 3 1 0 -4.365553 3.696620 0.000422 4 1 0 -0.545935 1.524300 0.000574 5 1 0 -2.263479 0.917080 1.051198 6 1 0 -2.262542 0.917412 -1.051772 7 13 0 -2.733147 4.068331 0.000000 8 15 0 -1.920952 1.771010 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.880321 0.000000 3 H 2.880321 2.880321 0.000000 4 H 3.639875 3.640573 4.394139 0.000000 5 H 3.640573 4.394139 3.639875 2.102970 0.000000 6 H 4.394139 3.639875 3.640573 2.102970 2.102970 7 Al 1.674193 1.674193 1.674193 3.354994 3.354994 8 P 3.111921 3.111921 3.111921 1.396974 1.396974 6 7 8 6 H 0.000000 7 Al 3.354994 0.000000 8 P 1.396974 2.436667 0.000000 Stoichiometry AlH6P Framework group C3[C3(AlP),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.634874 -0.304305 -1.527539 2 1 0 -1.080973 -1.263690 -1.527539 3 1 0 -0.553901 1.567995 -1.527539 4 1 0 0.405244 -1.144525 1.793715 5 1 0 0.788566 0.923214 1.793715 6 1 0 -1.193810 0.221311 1.793715 7 13 0 0.000000 0.000000 -1.333876 8 15 0 0.000000 0.000000 1.102791 --------------------------------------------------------------------- Rotational constants (GHZ): 39.4265069 4.6428845 4.6428845 Standard basis: 3-21G (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 88.0649827770 Hartrees. Warning! P atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. 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 (A) (A) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) Virtual (E) (E) (A) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1219476. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -584.276053379 A.U. after 10 cycles Convg = 0.2463D-08 -V/T = 2.0039 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 1 -0.006211841 -0.002382968 -0.011545389 2 1 -0.006232818 -0.002390384 0.011532543 3 1 0.012620803 0.004275121 0.000012846 4 1 0.012962443 0.000565389 0.000010180 5 1 -0.004595793 -0.005642146 0.010741954 6 1 -0.004579170 -0.005636268 -0.010752134 7 13 -0.005586589 0.015801871 0.000000000 8 15 0.001622965 -0.004590614 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015801871 RMS 0.007478679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016231891 RMS 0.007027312 Search for a local minimum. Step number 10 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -4.90D-03 DEPred=-2.78D-03 R= 1.76D+00 SS= 1.41D+00 RLast= 2.23D-01 DXNew= 2.0793D+00 6.6853D-01 Trust test= 1.76D+00 RLast= 2.23D-01 DXMaxT set to 1.24D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.08777 0.11618 0.12644 0.12644 0.13709 Eigenvalues --- 0.13709 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16224 0.17101 0.23458 0.68630 0.68630 Eigenvalues --- 0.68630 0.68630 0.756761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.71511582D-03 EMin= 8.77656350D-02 Quartic linear search produced a step of 0.81679. Iteration 1 RMS(Cart)= 0.04748088 RMS(Int)= 0.00044226 Iteration 2 RMS(Cart)= 0.00045232 RMS(Int)= 0.00020879 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00020879 ClnCor: largest displacement from symmetrization is 3.77D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16377 -0.01325 0.02827 -0.02717 0.00109 3.16486 R2 3.16377 -0.01325 0.02827 -0.02717 0.00109 3.16486 R3 3.16377 -0.01325 0.02827 -0.02717 0.00109 3.16486 R4 2.63990 0.01266 0.00361 0.00839 0.01200 2.65190 R5 2.63990 0.01266 0.00361 0.00839 0.01200 2.65190 R6 2.63990 0.01266 0.00361 0.00839 0.01200 2.65190 R7 4.60463 0.01623 0.16626 0.00225 0.16851 4.77314 A1 2.07137 -0.00147 -0.00258 -0.00330 -0.00627 2.06510 A2 2.07137 -0.00147 -0.00258 -0.00330 -0.00627 2.06510 A3 1.68673 0.00374 0.00680 0.00840 0.01504 1.70177 A4 2.07137 -0.00147 -0.00258 -0.00330 -0.00627 2.06510 A5 1.68673 0.00374 0.00680 0.00840 0.01504 1.70177 A6 1.68673 0.00374 0.00680 0.00840 0.01504 1.70177 A7 1.70427 0.00363 0.02472 0.01049 0.03492 1.73919 A8 1.70427 0.00363 0.02472 0.01049 0.03492 1.73919 A9 2.08815 -0.00279 -0.01878 -0.00807 -0.02722 2.06093 A10 1.70427 0.00363 0.02472 0.01049 0.03492 1.73919 A11 2.08815 -0.00279 -0.01878 -0.00807 -0.02722 2.06093 A12 2.08815 -0.00279 -0.01878 -0.00807 -0.02722 2.06093 D1 -1.04647 0.00001 0.00029 0.00012 0.00041 -1.04606 D2 1.04792 0.00001 0.00029 0.00012 0.00041 1.04834 D3 -3.14087 0.00001 0.00029 0.00012 0.00041 -3.14045 D4 1.04792 0.00001 0.00029 0.00012 0.00041 1.04834 D5 -3.14087 0.00001 0.00029 0.00012 0.00041 -3.14045 D6 -1.04647 0.00001 0.00029 0.00012 0.00041 -1.04606 D7 -3.14087 0.00001 0.00029 0.00012 0.00041 -3.14045 D8 -1.04647 0.00001 0.00029 0.00012 0.00041 -1.04606 D9 1.04792 0.00001 0.00029 0.00012 0.00041 1.04834 Item Value Threshold Converged? Maximum Force 0.016232 0.000450 NO RMS Force 0.007027 0.000300 NO Maximum Displacement 0.116430 0.001800 NO RMS Displacement 0.047148 0.001200 NO Predicted change in Energy=-1.566313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.030713 4.573923 1.437641 2 1 0 -2.031797 4.573540 -1.438305 3 1 0 -4.379465 3.743546 0.000664 4 1 0 -0.511668 1.499254 0.000917 5 1 0 -2.263376 0.879956 1.071775 6 1 0 -2.261877 0.880485 -1.072693 7 13 0 -2.741087 4.090790 0.000000 8 15 0 -1.899170 1.709397 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.875946 0.000000 3 H 2.875946 2.875946 0.000000 4 H 3.718234 3.719326 4.471767 0.000000 5 H 3.719326 4.471767 3.718234 2.144469 0.000000 6 H 4.471767 3.718234 3.719326 2.144469 2.144469 7 Al 1.674772 1.674772 1.674772 3.418533 3.418533 8 P 3.207744 3.207744 3.207744 1.403325 1.403325 6 7 8 6 H 0.000000 7 Al 3.418533 0.000000 8 P 1.403325 2.525838 0.000000 Stoichiometry AlH6P Framework group C3[C3(AlP),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.632347 -0.304081 -1.594919 2 1 0 -1.079516 -1.261613 -1.594919 3 1 0 -0.552831 1.565695 -1.594919 4 1 0 0.413554 -1.167000 1.810250 5 1 0 0.803874 0.941648 1.810250 6 1 0 -1.217428 0.225352 1.810250 7 13 0 0.000000 0.000000 -1.376198 8 15 0 0.000000 0.000000 1.149639 --------------------------------------------------------------------- Rotational constants (GHZ): 38.9636701 4.3525742 4.3525742 Standard basis: 3-21G (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 86.1071339930 Hartrees. Warning! P atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. 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 (A) (A) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) Virtual (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1219476. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -584.278624971 A.U. after 10 cycles Convg = 0.1039D-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 1 -0.005773212 -0.003710798 -0.011590992 2 1 -0.005790342 -0.003716855 0.011580502 3 1 0.013137751 0.002974978 0.000010490 4 1 0.008832128 -0.001359939 0.000002899 5 1 -0.002305449 -0.005297516 0.006817417 6 1 -0.002300714 -0.005295841 -0.006820316 7 13 -0.003538108 0.010007668 0.000000000 8 15 -0.002262054 0.006398303 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013137751 RMS 0.006267136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013469080 RMS 0.005409672 Search for a local minimum. Step number 11 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -2.57D-03 DEPred=-1.57D-03 R= 1.64D+00 SS= 1.41D+00 RLast= 1.88D-01 DXNew= 2.0793D+00 5.6532D-01 Trust test= 1.64D+00 RLast= 1.88D-01 DXMaxT set to 1.24D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.06657 0.11618 0.12715 0.12715 0.13683 Eigenvalues --- 0.13683 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16157 0.16660 0.24686 0.61829 0.68630 Eigenvalues --- 0.68630 0.68630 0.686301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.22249143D-03 EMin= 6.65671713D-02 Quartic linear search produced a step of 0.58735. Iteration 1 RMS(Cart)= 0.03016812 RMS(Int)= 0.00018411 Iteration 2 RMS(Cart)= 0.00019764 RMS(Int)= 0.00013595 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00013595 ClnCor: largest displacement from symmetrization is 5.99D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16486 -0.01347 0.00064 -0.02697 -0.02633 3.13853 R2 3.16486 -0.01347 0.00064 -0.02697 -0.02633 3.13853 R3 3.16486 -0.01347 0.00064 -0.02697 -0.02633 3.13853 R4 2.65190 0.00894 0.00705 0.00470 0.01174 2.66365 R5 2.65190 0.00894 0.00705 0.00470 0.01174 2.66365 R6 2.65190 0.00894 0.00705 0.00470 0.01174 2.66365 R7 4.77314 0.00589 0.09897 0.00124 0.10021 4.87335 A1 2.06510 -0.00022 -0.00368 -0.00013 -0.00410 2.06100 A2 2.06510 -0.00022 -0.00368 -0.00013 -0.00410 2.06100 A3 1.70177 0.00049 0.00883 0.00029 0.00899 1.71076 A4 2.06510 -0.00022 -0.00368 -0.00013 -0.00410 2.06100 A5 1.70177 0.00049 0.00883 0.00029 0.00899 1.71076 A6 1.70177 0.00049 0.00883 0.00029 0.00899 1.71076 A7 1.73919 -0.00003 0.02051 -0.00289 0.01745 1.75664 A8 1.73919 -0.00003 0.02051 -0.00289 0.01745 1.75664 A9 2.06093 0.00002 -0.01599 0.00228 -0.01392 2.04702 A10 1.73919 -0.00003 0.02051 -0.00289 0.01745 1.75664 A11 2.06093 0.00002 -0.01599 0.00228 -0.01392 2.04702 A12 2.06093 0.00002 -0.01599 0.00228 -0.01392 2.04702 D1 -1.04606 0.00000 0.00024 0.00007 0.00031 -1.04575 D2 1.04834 0.00000 0.00024 0.00007 0.00031 1.04865 D3 -3.14045 0.00000 0.00024 0.00007 0.00031 -3.14014 D4 1.04834 0.00000 0.00024 0.00007 0.00031 1.04865 D5 -3.14045 0.00000 0.00024 0.00007 0.00031 -3.14014 D6 -1.04606 0.00000 0.00024 0.00007 0.00031 -1.04575 D7 -3.14045 0.00000 0.00024 0.00007 0.00031 -3.14014 D8 -1.04606 0.00000 0.00024 0.00007 0.00031 -1.04575 D9 1.04834 0.00000 0.00024 0.00007 0.00031 1.04865 Item Value Threshold Converged? Maximum Force 0.013469 0.000450 NO RMS Force 0.005410 0.000300 NO Maximum Displacement 0.065562 0.001800 NO RMS Displacement 0.030022 0.001200 NO Predicted change in Energy=-9.140505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.047767 4.598874 1.423842 2 1 0 -2.049140 4.598388 -1.424683 3 1 0 -4.374274 3.776361 0.000841 4 1 0 -0.490455 1.483045 0.001175 5 1 0 -2.263016 0.856374 1.084288 6 1 0 -2.261098 0.857053 -1.085463 7 13 0 -2.746497 4.106093 0.000000 8 15 0 -1.886904 1.674704 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.848525 0.000000 3 H 2.848525 2.848525 0.000000 4 H 3.762657 3.764031 4.510360 0.000000 5 H 3.764031 4.510360 3.762657 2.169752 0.000000 6 H 4.510360 3.762657 3.764031 2.169752 2.169752 7 Al 1.660838 1.660838 1.660838 3.459784 3.459784 8 P 3.256374 3.256374 3.256374 1.409540 1.409540 6 7 8 6 H 0.000000 7 Al 3.459784 0.000000 8 P 1.409540 2.578867 0.000000 Stoichiometry AlH6P Framework group C3[C3(AlP),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.616749 -0.301363 -1.633551 2 1 0 -1.069363 -1.249465 -1.633551 3 1 0 -0.547387 1.550827 -1.633551 4 1 0 0.418662 -1.180676 1.823179 5 1 0 0.813165 0.952910 1.823179 6 1 0 -1.231827 0.227766 1.823179 7 13 0 0.000000 0.000000 -1.401853 8 15 0 0.000000 0.000000 1.177014 --------------------------------------------------------------------- Rotational constants (GHZ): 39.1092163 4.1939074 4.1939074 Standard basis: 3-21G (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 85.0963219311 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. 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 (A) (A) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1219476. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -584.280092630 A.U. after 10 cycles Convg = 0.8771D-09 -V/T = 2.0041 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 1 -0.004274406 -0.003651559 -0.009104862 2 1 -0.004287960 -0.003656352 0.009096562 3 1 0.010580282 0.001600163 0.000008300 4 1 0.005588381 -0.002310152 -0.000002255 5 1 -0.000772033 -0.004558811 0.003897180 6 1 -0.000775715 -0.004560113 -0.003894925 7 13 -0.002457713 0.006951730 0.000000000 8 15 -0.003600835 0.010185094 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010580282 RMS 0.005100156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010687352 RMS 0.004112180 Search for a local minimum. Step number 12 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.47D-03 DEPred=-9.14D-04 R= 1.61D+00 SS= 1.41D+00 RLast= 1.20D-01 DXNew= 2.0793D+00 3.5906D-01 Trust test= 1.61D+00 RLast= 1.20D-01 DXMaxT set to 1.24D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.05825 0.11618 0.12752 0.12752 0.13666 Eigenvalues --- 0.13666 0.15692 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16458 0.27424 0.38819 0.68630 Eigenvalues --- 0.68630 0.68630 0.686301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.79639615D-04 EMin= 5.82507126D-02 Quartic linear search produced a step of 1.04074. Iteration 1 RMS(Cart)= 0.02978233 RMS(Int)= 0.00006129 Iteration 2 RMS(Cart)= 0.00005767 RMS(Int)= 0.00005430 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005430 ClnCor: largest displacement from symmetrization is 1.59D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13853 -0.01069 -0.02740 -0.02073 -0.04814 3.09039 R2 3.13853 -0.01069 -0.02740 -0.02073 -0.04814 3.09039 R3 3.13853 -0.01069 -0.02740 -0.02073 -0.04814 3.09039 R4 2.66365 0.00585 0.01222 0.00476 0.01698 2.68063 R5 2.66365 0.00585 0.01222 0.00476 0.01698 2.68063 R6 2.66365 0.00585 0.01222 0.00476 0.01698 2.68063 R7 4.87335 0.00132 0.10429 -0.01191 0.09238 4.96574 A1 2.06100 0.00064 -0.00426 0.00317 -0.00121 2.05980 A2 2.06100 0.00064 -0.00426 0.00317 -0.00121 2.05980 A3 1.71076 -0.00137 0.00936 -0.00676 0.00255 1.71331 A4 2.06100 0.00064 -0.00426 0.00317 -0.00121 2.05980 A5 1.71076 -0.00137 0.00936 -0.00676 0.00255 1.71331 A6 1.71076 -0.00137 0.00936 -0.00676 0.00255 1.71331 A7 1.75664 -0.00199 0.01816 -0.01199 0.00610 1.76274 A8 1.75664 -0.00199 0.01816 -0.01199 0.00610 1.76274 A9 2.04702 0.00160 -0.01448 0.00964 -0.00492 2.04210 A10 1.75664 -0.00199 0.01816 -0.01199 0.00610 1.76274 A11 2.04702 0.00160 -0.01448 0.00964 -0.00492 2.04210 A12 2.04702 0.00160 -0.01448 0.00964 -0.00492 2.04210 D1 -1.04575 0.00000 0.00032 0.00001 0.00034 -1.04541 D2 1.04865 0.00000 0.00032 0.00001 0.00034 1.04898 D3 -3.14014 0.00000 0.00032 0.00001 0.00034 -3.13981 D4 1.04865 0.00000 0.00032 0.00001 0.00034 1.04898 D5 -3.14014 0.00000 0.00032 0.00001 0.00034 -3.13981 D6 -1.04575 0.00000 0.00032 0.00001 0.00034 -1.04541 D7 -3.14014 0.00000 0.00032 0.00001 0.00034 -3.13981 D8 -1.04575 0.00000 0.00032 0.00001 0.00034 -1.04541 D9 1.04865 0.00000 0.00032 0.00001 0.00034 1.04898 Item Value Threshold Converged? Maximum Force 0.010687 0.000450 NO RMS Force 0.004112 0.000300 NO Maximum Displacement 0.059044 0.001800 NO RMS Displacement 0.029742 0.001200 NO Predicted change in Energy=-9.009995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.067784 4.617269 1.401395 2 1 0 -2.069467 4.616674 -1.402426 3 1 0 -4.357945 3.807606 0.001031 4 1 0 -0.472139 1.464754 0.001451 5 1 0 -2.260725 0.832417 1.093825 6 1 0 -2.258355 0.833255 -1.095276 7 13 0 -2.754312 4.128199 0.000000 8 15 0 -1.878424 1.650718 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.803822 0.000000 3 H 2.803822 2.803822 0.000000 4 H 3.800562 3.802226 4.537449 0.000000 5 H 3.802226 4.537449 3.800562 2.189103 0.000000 6 H 4.537449 3.800562 3.802226 2.189103 2.189103 7 Al 1.635365 1.635365 1.635365 3.507457 3.507457 8 P 3.286364 3.286364 3.286364 1.418528 1.418528 6 7 8 6 H 0.000000 7 Al 3.507457 0.000000 8 P 1.418528 2.627754 0.000000 Stoichiometry AlH6P Framework group C3[C3(AlP),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.591340 -0.296832 -1.659766 2 1 0 -1.052734 -1.229724 -1.659766 3 1 0 -0.538605 1.526557 -1.659766 4 1 0 0.422646 -1.191117 1.844329 5 1 0 0.820214 0.961581 1.844329 6 1 0 -1.242861 0.229536 1.844329 7 13 0 0.000000 0.000000 -1.427500 8 15 0 0.000000 0.000000 1.200254 --------------------------------------------------------------------- Rotational constants (GHZ): 39.6294885 4.0565543 4.0565543 Standard basis: 3-21G (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 84.2824724861 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. 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 (A) (A) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1219476. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -584.281324245 A.U. after 10 cycles Convg = 0.9768D-09 -V/T = 2.0041 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 1 -0.001778671 -0.002438069 -0.004325517 2 1 -0.001789592 -0.002441930 0.004318829 3 1 0.005273978 0.000055323 0.000006688 4 1 0.001730570 -0.002566994 -0.000006687 5 1 0.000638639 -0.002953034 0.000675352 6 1 0.000627720 -0.002956895 -0.000668665 7 13 -0.001103632 0.003121664 0.000000000 8 15 -0.003599012 0.010179936 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010179936 RMS 0.003160655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005182484 RMS 0.002425069 Search for a local minimum. Step number 13 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.23D-03 DEPred=-9.01D-04 R= 1.37D+00 SS= 1.41D+00 RLast= 1.29D-01 DXNew= 2.0793D+00 3.8606D-01 Trust test= 1.37D+00 RLast= 1.29D-01 DXMaxT set to 1.24D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.05898 0.11618 0.12765 0.12765 0.13661 Eigenvalues --- 0.13661 0.15392 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16517 0.25283 0.31051 0.68630 Eigenvalues --- 0.68630 0.68630 0.686301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.66555772D-04 EMin= 5.89836401D-02 Quartic linear search produced a step of 0.43069. Iteration 1 RMS(Cart)= 0.01135823 RMS(Int)= 0.00005048 Iteration 2 RMS(Cart)= 0.00004843 RMS(Int)= 0.00002596 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002596 ClnCor: largest displacement from symmetrization is 2.32D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09039 -0.00518 -0.02073 -0.00841 -0.02914 3.06125 R2 3.09039 -0.00518 -0.02073 -0.00841 -0.02914 3.06125 R3 3.09039 -0.00518 -0.02073 -0.00841 -0.02914 3.06125 R4 2.68063 0.00205 0.00732 0.00315 0.01046 2.69109 R5 2.68063 0.00205 0.00732 0.00315 0.01046 2.69109 R6 2.68063 0.00205 0.00732 0.00315 0.01046 2.69109 R7 4.96574 -0.00181 0.03979 -0.02295 0.01684 4.98258 A1 2.05980 0.00118 -0.00052 0.00371 0.00313 2.06293 A2 2.05980 0.00118 -0.00052 0.00371 0.00313 2.06293 A3 1.71331 -0.00246 0.00110 -0.00777 -0.00670 1.70661 A4 2.05980 0.00118 -0.00052 0.00371 0.00313 2.06293 A5 1.71331 -0.00246 0.00110 -0.00777 -0.00670 1.70661 A6 1.71331 -0.00246 0.00110 -0.00777 -0.00670 1.70661 A7 1.76274 -0.00304 0.00263 -0.01356 -0.01096 1.75178 A8 1.76274 -0.00304 0.00263 -0.01356 -0.01096 1.75178 A9 2.04210 0.00246 -0.00212 0.01097 0.00882 2.05091 A10 1.76274 -0.00304 0.00263 -0.01356 -0.01096 1.75178 A11 2.04210 0.00246 -0.00212 0.01097 0.00882 2.05091 A12 2.04210 0.00246 -0.00212 0.01097 0.00882 2.05091 D1 -1.04541 0.00000 0.00014 -0.00004 0.00010 -1.04531 D2 1.04898 0.00000 0.00014 -0.00004 0.00010 1.04908 D3 -3.13981 0.00000 0.00014 -0.00004 0.00010 -3.13971 D4 1.04898 0.00000 0.00014 -0.00004 0.00010 1.04908 D5 -3.13981 0.00000 0.00014 -0.00004 0.00010 -3.13971 D6 -1.04541 0.00000 0.00014 -0.00004 0.00010 -1.04531 D7 -3.13981 0.00000 0.00014 -0.00004 0.00010 -3.13971 D8 -1.04541 0.00000 0.00014 -0.00004 0.00010 -1.04531 D9 1.04898 0.00000 0.00014 -0.00004 0.00010 1.04908 Item Value Threshold Converged? Maximum Force 0.005182 0.000450 NO RMS Force 0.002425 0.000300 NO Maximum Displacement 0.025722 0.001800 NO RMS Displacement 0.011378 0.001200 NO Predicted change in Energy=-3.570968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.074727 4.616405 1.389454 2 1 0 -2.076495 4.615780 -1.390537 3 1 0 -4.345473 3.813606 0.001083 4 1 0 -0.470192 1.456794 0.001529 5 1 0 -2.257685 0.824844 1.093078 6 1 0 -2.255189 0.825726 -1.094607 7 13 0 -2.759125 4.141811 0.000000 8 15 0 -1.880266 1.655926 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.779991 0.000000 3 H 2.779991 2.779991 0.000000 4 H 3.805786 3.807525 4.535677 0.000000 5 H 3.807525 4.535677 3.805786 2.187687 0.000000 6 H 4.535677 3.805786 3.807525 2.187687 2.187687 7 Al 1.619945 1.619945 1.619945 3.528247 3.528247 8 P 3.276100 3.276100 3.276100 1.424066 1.424066 6 7 8 6 H 0.000000 7 Al 3.528247 0.000000 8 P 1.424066 2.636667 0.000000 Stoichiometry AlH6P Framework group C3[C3(AlP),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.577803 -0.294370 -1.653896 2 1 0 -1.043833 -1.219233 -1.653896 3 1 0 -0.533970 1.513603 -1.653896 4 1 0 0.422447 -1.190321 1.859853 5 1 0 0.819624 0.961010 1.859853 6 1 0 -1.242071 0.229310 1.859853 7 13 0 0.000000 0.000000 -1.434567 8 15 0 0.000000 0.000000 1.202100 --------------------------------------------------------------------- Rotational constants (GHZ): 40.0704908 4.0330452 4.0330452 Standard basis: 3-21G (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 84.1969121857 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. 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 (A) (A) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1219476. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -584.281824473 A.U. after 10 cycles Convg = 0.1024D-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 1 -0.000362590 -0.001164535 -0.001278668 2 1 -0.000374214 -0.001168645 0.001271549 3 1 0.001713850 -0.000430431 0.000007118 4 1 -0.000076706 -0.001773215 -0.000006077 5 1 0.000866408 -0.001439787 -0.000571458 6 1 0.000856485 -0.001443295 0.000577535 7 13 -0.000336747 0.000952502 0.000000000 8 15 -0.002286485 0.006467406 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006467406 RMS 0.001669512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002319212 RMS 0.001357446 Search for a local minimum. Step number 14 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -5.00D-04 DEPred=-3.57D-04 R= 1.40D+00 SS= 1.41D+00 RLast= 6.26D-02 DXNew= 2.0793D+00 1.8777D-01 Trust test= 1.40D+00 RLast= 6.26D-02 DXMaxT set to 1.24D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.06839 0.11583 0.11623 0.12741 0.12741 Eigenvalues --- 0.13674 0.13674 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17086 0.17436 0.31737 0.68630 Eigenvalues --- 0.68630 0.68630 0.686301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.98175441D-04 EMin= 6.83938757D-02 Quartic linear search produced a step of 0.64470. Iteration 1 RMS(Cart)= 0.01062150 RMS(Int)= 0.00012311 Iteration 2 RMS(Cart)= 0.00009983 RMS(Int)= 0.00007173 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007173 ClnCor: largest displacement from symmetrization is 5.95D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06125 -0.00159 -0.01879 0.00352 -0.01526 3.04599 R2 3.06125 -0.00159 -0.01879 0.00352 -0.01526 3.04599 R3 3.06125 -0.00159 -0.01879 0.00352 -0.01526 3.04599 R4 2.69109 0.00017 0.00675 -0.00112 0.00563 2.69672 R5 2.69109 0.00017 0.00675 -0.00112 0.00563 2.69672 R6 2.69109 0.00017 0.00675 -0.00112 0.00563 2.69672 R7 4.98258 -0.00192 0.01086 -0.03048 -0.01962 4.96296 A1 2.06293 0.00089 0.00202 0.00263 0.00447 2.06739 A2 2.06293 0.00089 0.00202 0.00263 0.00447 2.06739 A3 1.70661 -0.00195 -0.00432 -0.00575 -0.01015 1.69646 A4 2.06293 0.00089 0.00202 0.00263 0.00447 2.06739 A5 1.70661 -0.00195 -0.00432 -0.00575 -0.01015 1.69646 A6 1.70661 -0.00195 -0.00432 -0.00575 -0.01015 1.69646 A7 1.75178 -0.00232 -0.00707 -0.01017 -0.01730 1.73448 A8 1.75178 -0.00232 -0.00707 -0.01017 -0.01730 1.73448 A9 2.05091 0.00186 0.00569 0.00814 0.01374 2.06465 A10 1.75178 -0.00232 -0.00707 -0.01017 -0.01730 1.73448 A11 2.05091 0.00186 0.00569 0.00814 0.01374 2.06465 A12 2.05091 0.00186 0.00569 0.00814 0.01374 2.06465 D1 -1.04531 0.00000 0.00006 -0.00007 -0.00001 -1.04532 D2 1.04908 0.00000 0.00006 -0.00007 -0.00001 1.04907 D3 -3.13971 0.00000 0.00006 -0.00007 -0.00001 -3.13972 D4 1.04908 0.00000 0.00006 -0.00007 -0.00001 1.04907 D5 -3.13971 0.00000 0.00006 -0.00007 -0.00001 -3.13972 D6 -1.04531 0.00000 0.00006 -0.00007 -0.00001 -1.04532 D7 -3.13971 0.00000 0.00006 -0.00007 -0.00001 -3.13972 D8 -1.04531 0.00000 0.00006 -0.00007 -0.00001 -1.04532 D9 1.04908 0.00000 0.00006 -0.00007 -0.00001 1.04907 Item Value Threshold Converged? Maximum Force 0.002319 0.000450 NO RMS Force 0.001357 0.000300 NO Maximum Displacement 0.033306 0.001800 NO RMS Displacement 0.010671 0.001200 NO Predicted change in Energy=-1.937268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.074503 4.606941 1.384374 2 1 0 -2.076256 4.606322 -1.385447 3 1 0 -4.336939 3.807080 0.001073 4 1 0 -0.476349 1.454612 0.001513 5 1 0 -2.254592 0.825933 1.087429 6 1 0 -2.252121 0.826806 -1.088942 7 13 0 -2.761895 4.149646 0.000000 8 15 0 -1.886497 1.673551 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.769822 0.000000 3 H 2.769822 2.769822 0.000000 4 H 3.795205 3.796924 4.520869 0.000000 5 H 3.796924 4.520869 3.795205 2.176373 0.000000 6 H 4.520869 3.795205 3.796924 2.176373 2.176373 7 Al 1.611868 1.611868 1.611868 3.533685 3.533685 8 P 3.249095 3.249095 3.249095 1.427043 1.427043 6 7 8 6 H 0.000000 7 Al 3.533685 0.000000 8 P 1.427043 2.626284 0.000000 Stoichiometry AlH6P Framework group C3[C3(AlP),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.572033 -0.293287 -1.634269 2 1 0 -1.040011 -1.214777 -1.634269 3 1 0 -0.532022 1.508064 -1.634269 4 1 0 0.420255 -1.184167 1.870488 5 1 0 0.815391 0.956035 1.870488 6 1 0 -1.235646 0.228132 1.870488 7 13 0 0.000000 0.000000 -1.432247 8 15 0 0.000000 0.000000 1.194037 --------------------------------------------------------------------- Rotational constants (GHZ): 40.4121874 4.0625173 4.0625173 Standard basis: 3-21G (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 84.4413528849 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. 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 (A) (A) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1219476. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -584.282059915 A.U. after 9 cycles Convg = 0.1127D-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 1 0.000263848 -0.000138032 0.000336130 2 1 0.000251565 -0.000142374 -0.000343652 3 1 -0.000297336 -0.000336432 0.000007521 4 1 -0.000619430 -0.000571557 -0.000002614 5 1 0.000478044 -0.000183556 -0.000669446 6 1 0.000473776 -0.000185065 0.000672060 7 13 0.000055384 -0.000156655 0.000000000 8 15 -0.000605851 0.001713671 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713671 RMS 0.000502801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000865001 RMS 0.000506850 Search for a local minimum. Step number 15 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -2.35D-04 DEPred=-1.94D-04 R= 1.22D+00 SS= 1.41D+00 RLast= 5.49D-02 DXNew= 2.0793D+00 1.6463D-01 Trust test= 1.22D+00 RLast= 5.49D-02 DXMaxT set to 1.24D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.05777 0.10573 0.11620 0.12705 0.12705 Eigenvalues --- 0.13692 0.13692 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16405 0.17440 0.29758 0.68630 Eigenvalues --- 0.68630 0.68630 0.686301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.63952479D-05 EMin= 5.77658405D-02 Quartic linear search produced a step of 0.29774. Iteration 1 RMS(Cart)= 0.00662042 RMS(Int)= 0.00003396 Iteration 2 RMS(Cart)= 0.00002872 RMS(Int)= 0.00002690 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002690 ClnCor: largest displacement from symmetrization is 1.95D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04599 0.00036 -0.00454 0.00612 0.00157 3.04756 R2 3.04599 0.00036 -0.00454 0.00612 0.00157 3.04756 R3 3.04599 0.00036 -0.00454 0.00612 0.00157 3.04756 R4 2.69672 -0.00052 0.00168 -0.00232 -0.00064 2.69608 R5 2.69672 -0.00052 0.00168 -0.00232 -0.00064 2.69608 R6 2.69672 -0.00052 0.00168 -0.00232 -0.00064 2.69608 R7 4.96296 -0.00082 -0.00584 -0.01453 -0.02037 4.94259 A1 2.06739 0.00029 0.00133 0.00048 0.00175 2.06914 A2 2.06739 0.00029 0.00133 0.00048 0.00175 2.06914 A3 1.69646 -0.00069 -0.00302 -0.00113 -0.00418 1.69228 A4 2.06739 0.00029 0.00133 0.00048 0.00175 2.06914 A5 1.69646 -0.00069 -0.00302 -0.00113 -0.00418 1.69228 A6 1.69646 -0.00069 -0.00302 -0.00113 -0.00418 1.69228 A7 1.73448 -0.00087 -0.00515 -0.00274 -0.00792 1.72656 A8 1.73448 -0.00087 -0.00515 -0.00274 -0.00792 1.72656 A9 2.06465 0.00068 0.00409 0.00216 0.00622 2.07087 A10 1.73448 -0.00087 -0.00515 -0.00274 -0.00792 1.72656 A11 2.06465 0.00068 0.00409 0.00216 0.00622 2.07087 A12 2.06465 0.00068 0.00409 0.00216 0.00622 2.07087 D1 -1.04532 0.00000 0.00000 -0.00003 -0.00003 -1.04535 D2 1.04907 0.00000 0.00000 -0.00003 -0.00003 1.04904 D3 -3.13972 0.00000 0.00000 -0.00003 -0.00003 -3.13975 D4 1.04907 0.00000 0.00000 -0.00003 -0.00003 1.04904 D5 -3.13972 0.00000 0.00000 -0.00003 -0.00003 -3.13975 D6 -1.04532 0.00000 0.00000 -0.00003 -0.00003 -1.04535 D7 -3.13972 0.00000 0.00000 -0.00003 -0.00003 -3.13975 D8 -1.04532 0.00000 0.00000 -0.00003 -0.00003 -1.04535 D9 1.04907 0.00000 0.00000 -0.00003 -0.00003 1.04904 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.019104 0.001800 NO RMS Displacement 0.006641 0.001200 NO Predicted change in Energy=-3.162926D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.071522 4.600947 1.385819 2 1 0 -2.073245 4.600339 -1.386874 3 1 0 -4.336287 3.800263 0.001055 4 1 0 -0.481648 1.456016 0.001483 5 1 0 -2.253462 0.829609 1.083523 6 1 0 -2.251041 0.830465 -1.085006 7 13 0 -2.761876 4.149593 0.000000 8 15 0 -1.890071 1.683660 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.772693 0.000000 3 H 2.772693 2.772693 0.000000 4 H 3.786117 3.787807 4.511512 0.000000 5 H 3.787807 4.511512 3.786117 2.168530 0.000000 6 H 4.511512 3.786117 3.787807 2.168530 2.168530 7 Al 1.612701 1.612701 1.612701 3.529136 3.529136 8 P 3.234808 3.234808 3.234808 1.426702 1.426702 6 7 8 6 H 0.000000 7 Al 3.529136 0.000000 8 P 1.426702 2.615505 0.000000 Stoichiometry AlH6P Framework group C3[C3(AlP),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.573666 -0.293572 -1.623228 2 1 0 -1.041074 -1.216049 -1.623228 3 1 0 -0.532592 1.509621 -1.623228 4 1 0 0.418717 -1.179908 1.871794 5 1 0 0.812472 0.952574 1.871794 6 1 0 -1.231189 0.227334 1.871794 7 13 0 0.000000 0.000000 -1.427795 8 15 0 0.000000 0.000000 1.187710 --------------------------------------------------------------------- Rotational constants (GHZ): 40.4714196 4.0926054 4.0926054 Standard basis: 3-21G (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 84.6453322380 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. 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 (A) (A) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) 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. Keep R1 ints in memory in canonical form, NReq=1219476. SCF Done: E(RB3LYP) = -584.282093982 A.U. after 7 cycles Convg = 0.3349D-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 1 0.000070716 0.000031339 0.000118639 2 1 0.000058523 0.000027028 -0.000126106 3 1 -0.000135215 -0.000041466 0.000007466 4 1 -0.000203587 -0.000047696 -0.000000397 5 1 0.000090673 0.000056337 -0.000179799 6 1 0.000090024 0.000056107 0.000180196 7 13 0.000001515 -0.000004285 0.000000000 8 15 0.000027351 -0.000077365 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203587 RMS 0.000090852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000193369 RMS 0.000090136 Search for a local minimum. Step number 16 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -3.41D-05 DEPred=-3.16D-05 R= 1.08D+00 SS= 1.41D+00 RLast= 2.81D-02 DXNew= 2.0793D+00 8.4270D-02 Trust test= 1.08D+00 RLast= 2.81D-02 DXMaxT set to 1.24D+00 Eigenvalues --- 0.05634 0.10825 0.11622 0.12689 0.12689 Eigenvalues --- 0.13700 0.13700 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16115 0.17213 0.27910 0.68630 Eigenvalues --- 0.68630 0.68630 0.686301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-4.79635663D-07. DIIS coeffs: 1.09002 -0.09002 Iteration 1 RMS(Cart)= 0.00058714 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000093 ClnCor: largest displacement from symmetrization is 3.45D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04756 0.00014 0.00014 0.00074 0.00088 3.04844 R2 3.04756 0.00014 0.00014 0.00074 0.00088 3.04844 R3 3.04756 0.00014 0.00014 0.00074 0.00088 3.04844 R4 2.69608 -0.00019 -0.00006 -0.00061 -0.00066 2.69541 R5 2.69608 -0.00019 -0.00006 -0.00061 -0.00066 2.69541 R6 2.69608 -0.00019 -0.00006 -0.00061 -0.00066 2.69541 R7 4.94259 0.00001 -0.00183 0.00038 -0.00146 4.94113 A1 2.06914 0.00001 0.00016 -0.00011 0.00004 2.06918 A2 2.06914 0.00001 0.00016 -0.00011 0.00004 2.06918 A3 1.69228 -0.00003 -0.00038 0.00027 -0.00010 1.69217 A4 2.06914 0.00001 0.00016 -0.00011 0.00004 2.06918 A5 1.69228 -0.00003 -0.00038 0.00027 -0.00010 1.69217 A6 1.69228 -0.00003 -0.00038 0.00027 -0.00010 1.69217 A7 1.72656 -0.00010 -0.00071 0.00004 -0.00067 1.72589 A8 1.72656 -0.00010 -0.00071 0.00004 -0.00067 1.72589 A9 2.07087 0.00008 0.00056 -0.00003 0.00053 2.07139 A10 1.72656 -0.00010 -0.00071 0.00004 -0.00067 1.72589 A11 2.07087 0.00008 0.00056 -0.00003 0.00053 2.07139 A12 2.07087 0.00008 0.00056 -0.00003 0.00053 2.07139 D1 -1.04535 0.00000 0.00000 0.00002 0.00002 -1.04534 D2 1.04904 0.00000 0.00000 0.00002 0.00002 1.04906 D3 -3.13975 0.00000 0.00000 0.00002 0.00002 -3.13973 D4 1.04904 0.00000 0.00000 0.00002 0.00002 1.04906 D5 -3.13975 0.00000 0.00000 0.00002 0.00002 -3.13973 D6 -1.04535 0.00000 0.00000 0.00002 0.00002 -1.04534 D7 -3.13975 0.00000 0.00000 0.00002 0.00002 -3.13973 D8 -1.04535 0.00000 0.00000 0.00002 0.00002 -1.04534 D9 1.04904 0.00000 0.00000 0.00002 0.00002 1.04906 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.001268 0.001800 YES RMS Displacement 0.000587 0.001200 YES Predicted change in Energy=-5.443621D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.6127 -DE/DX = 0.0001 ! ! R2 R(2,7) 1.6127 -DE/DX = 0.0001 ! ! R3 R(3,7) 1.6127 -DE/DX = 0.0001 ! ! R4 R(4,8) 1.4267 -DE/DX = -0.0002 ! ! R5 R(5,8) 1.4267 -DE/DX = -0.0002 ! ! R6 R(6,8) 1.4267 -DE/DX = -0.0002 ! ! R7 R(7,8) 2.6155 -DE/DX = 0.0 ! ! A1 A(1,7,2) 118.553 -DE/DX = 0.0 ! ! A2 A(1,7,3) 118.553 -DE/DX = 0.0 ! ! A3 A(1,7,8) 96.9604 -DE/DX = 0.0 ! ! A4 A(2,7,3) 118.553 -DE/DX = 0.0 ! ! A5 A(2,7,8) 96.9604 -DE/DX = 0.0 ! ! A6 A(3,7,8) 96.9604 -DE/DX = 0.0 ! ! A7 A(4,8,5) 98.9249 -DE/DX = -0.0001 ! ! A8 A(4,8,6) 98.9249 -DE/DX = -0.0001 ! ! A9 A(4,8,7) 118.6519 -DE/DX = 0.0001 ! ! A10 A(5,8,6) 98.9249 -DE/DX = -0.0001 ! ! A11 A(5,8,7) 118.6519 -DE/DX = 0.0001 ! ! A12 A(6,8,7) 118.6519 -DE/DX = 0.0001 ! ! D1 D(1,7,8,4) -59.8944 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) 60.1056 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) -179.8944 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) 60.1056 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) -179.8944 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -59.8944 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) -179.8944 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -59.8944 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) 60.1056 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.071522 4.600947 1.385819 2 1 0 -2.073245 4.600339 -1.386874 3 1 0 -4.336287 3.800263 0.001055 4 1 0 -0.481648 1.456016 0.001483 5 1 0 -2.253462 0.829609 1.083523 6 1 0 -2.251041 0.830465 -1.085006 7 13 0 -2.761876 4.149593 0.000000 8 15 0 -1.890071 1.683660 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.772693 0.000000 3 H 2.772693 2.772693 0.000000 4 H 3.786117 3.787807 4.511512 0.000000 5 H 3.787807 4.511512 3.786117 2.168530 0.000000 6 H 4.511512 3.786117 3.787807 2.168530 2.168530 7 Al 1.612701 1.612701 1.612701 3.529136 3.529136 8 P 3.234808 3.234808 3.234808 1.426702 1.426702 6 7 8 6 H 0.000000 7 Al 3.529136 0.000000 8 P 1.426702 2.615505 0.000000 Stoichiometry AlH6P Framework group C3[C3(AlP),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.573666 -0.293572 -1.623228 2 1 0 -1.041074 -1.216049 -1.623228 3 1 0 -0.532592 1.509621 -1.623228 4 1 0 0.418717 -1.179908 1.871794 5 1 0 0.812472 0.952574 1.871794 6 1 0 -1.231189 0.227334 1.871794 7 13 0 0.000000 0.000000 -1.427795 8 15 0 0.000000 0.000000 1.187710 --------------------------------------------------------------------- Rotational constants (GHZ): 40.4714196 4.0926054 4.0926054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.58011 -55.59793 -6.56947 -4.73169 -4.73169 Alpha occ. eigenvalues -- -4.72789 -4.06967 -2.62124 -2.61624 -2.61624 Alpha occ. eigenvalues -- -0.71280 -0.44780 -0.44780 -0.41978 -0.31834 Alpha occ. eigenvalues -- -0.27644 -0.27644 Alpha virt. eigenvalues -- -0.00008 0.00417 0.00417 0.07237 0.10701 Alpha virt. eigenvalues -- 0.10701 0.14229 0.20851 0.25362 0.25362 Alpha virt. eigenvalues -- 0.25817 0.39989 0.39989 0.42070 0.64623 Alpha virt. eigenvalues -- 0.90710 0.96348 0.96348 1.14086 1.14086 Alpha virt. eigenvalues -- 1.18701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.849541 -0.008343 -0.008343 -0.000187 -0.000185 0.000092 2 H -0.008343 0.849541 -0.008343 -0.000185 0.000092 -0.000187 3 H -0.008343 -0.008343 0.849541 0.000092 -0.000187 -0.000185 4 H -0.000187 -0.000185 0.000092 0.678220 -0.023348 -0.023348 5 H -0.000185 0.000092 -0.000187 -0.023348 0.678220 -0.023348 6 H 0.000092 -0.000187 -0.000185 -0.023348 -0.023348 0.678220 7 Al 0.371387 0.371387 0.371387 -0.001973 -0.001973 -0.001973 8 P -0.010479 -0.010479 -0.010479 0.312621 0.312621 0.312621 7 8 1 H 0.371387 -0.010479 2 H 0.371387 -0.010479 3 H 0.371387 -0.010479 4 H -0.001973 0.312621 5 H -0.001973 0.312621 6 H -0.001973 0.312621 7 Al 11.417545 -0.020533 8 P -0.020533 14.202729 Mulliken atomic charges: 1 1 H -0.193483 2 H -0.193483 3 H -0.193483 4 H 0.058108 5 H 0.058108 6 H 0.058108 7 Al 0.494745 8 P -0.088623 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 Al -0.085703 8 P 0.085703 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 352.1022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.5056 Tot= 4.5056 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.6909 YY= -33.6909 ZZ= -29.3127 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4594 YY= -1.4594 ZZ= 2.9188 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0452 YYY= -1.8795 ZZZ= 14.1352 XYY= 3.0452 XXY= 1.8795 XXZ= 12.3665 XZZ= 0.0000 YZZ= 0.0000 YYZ= 12.3665 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -97.1144 YYYY= -97.1144 ZZZZ= -387.7088 XXXY= 0.0000 XXXZ= 3.9190 YYYX= 0.0000 YYYZ= 2.4246 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -32.3715 XXZZ= -91.5745 YYZZ= -91.5745 XXYZ= -2.4246 YYXZ= -3.9190 ZZXY= 0.0000 N-N= 8.464533223799D+01 E-N=-1.559022157060D+03 KE= 5.819535100221D+02 1|1|UNPC-CH-LAPTOP-14|FOpt|RB3LYP|3-21G|Al1H6P1|SB807|07-Dec-2009|0||# opt b3lyp/3-21g geom=connectivity||Title Card Required||0,1|H,-2.0715 222239,4.6009473841,1.3858189722|H,-2.0732445868,4.6003385283,-1.38687 36044|H,-4.336287117,3.800262998,0.0010547489|H,-0.4816477271,1.456015 7379,0.0014828087|H,-2.253462396,0.8296087917,1.0835229265|H,-2.251040 9173,0.8304649339,-1.0850058612|Al,-2.7618758632,4.1495928108,0.000000 0344|P,-1.8900707551,1.6836604745,-0.0000000261||Version=IA32W-G09RevA .02|State=1-A|HF=-584.282094|RMSD=3.349e-009|RMSF=9.085e-005|Dipole=0. 5908661,-1.6712861,0.|Quadrupole=-0.7233707,1.8083896,-1.0850189,-1.02 29349,0.,0.|PG=C03 [C3(Al1P1),X(H6)]||@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 2 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 19:02:49 2009.