Entering Link 1 = C:\G09W\l1.exe PID= 3068. 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_6-31Gd_OPT_MP2.chk ------------------------------------ # opt mp2/6-31g(d) geom=connectivity ------------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.56057 -0.2908 -1.59857 H -1.03213 -1.20609 -1.59857 H -0.52844 1.4969 -1.59857 H 0.41179 -1.16185 1.85922 H 0.80029 0.93754 1.85922 H -1.21208 0.2243 1.85922 Al 0. 0. -1.40885 P 0. 0. 1.16888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.5987 estimate D2E/DX2 ! ! R2 R(1,8) 3.1904 estimate D2E/DX2 ! ! R3 R(2,7) 1.5987 estimate D2E/DX2 ! ! R4 R(2,8) 3.1904 estimate D2E/DX2 ! ! R5 R(3,7) 1.5987 estimate D2E/DX2 ! ! R6 R(3,8) 3.1904 estimate D2E/DX2 ! ! R7 R(4,8) 1.4128 estimate D2E/DX2 ! ! R8 R(5,8) 1.4128 estimate D2E/DX2 ! ! R9 R(6,8) 1.4128 estimate D2E/DX2 ! ! R10 R(7,8) 2.5777 estimate D2E/DX2 ! ! A1 A(1,7,2) 118.6121 estimate D2E/DX2 ! ! A2 A(1,7,3) 118.6121 estimate D2E/DX2 ! ! A3 A(2,7,3) 118.6121 estimate D2E/DX2 ! ! A4 A(1,8,2) 51.0498 estimate D2E/DX2 ! ! A5 A(1,8,3) 51.0498 estimate D2E/DX2 ! ! A6 A(1,8,4) 101.907 estimate D2E/DX2 ! ! A7 A(1,8,5) 101.9619 estimate D2E/DX2 ! ! A8 A(1,8,6) 149.0896 estimate D2E/DX2 ! ! A9 A(2,8,3) 51.0498 estimate D2E/DX2 ! ! A10 A(2,8,4) 101.9619 estimate D2E/DX2 ! ! A11 A(2,8,5) 149.0896 estimate D2E/DX2 ! ! A12 A(2,8,6) 101.907 estimate D2E/DX2 ! ! A13 A(3,8,4) 149.0896 estimate D2E/DX2 ! ! A14 A(3,8,5) 101.907 estimate D2E/DX2 ! ! A15 A(3,8,6) 101.9619 estimate D2E/DX2 ! ! A16 A(4,8,5) 98.1554 estimate D2E/DX2 ! ! A17 A(4,8,6) 98.1554 estimate D2E/DX2 ! ! A18 A(4,8,7) 119.2507 estimate D2E/DX2 ! ! A19 A(5,8,6) 98.1554 estimate D2E/DX2 ! ! A20 A(5,8,7) 119.2507 estimate D2E/DX2 ! ! A21 A(6,8,7) 119.2507 estimate D2E/DX2 ! ! D1 D(1,7,3,2) 156.7704 estimate D2E/DX2 ! ! D2 D(1,8,3,2) 67.2946 estimate D2E/DX2 ! ! D3 D(1,8,4,2) -52.2617 estimate D2E/DX2 ! ! D4 D(1,8,5,2) 26.223 estimate D2E/DX2 ! ! D5 D(1,8,6,2) 26.0387 estimate D2E/DX2 ! ! D6 D(1,8,4,3) -26.0387 estimate D2E/DX2 ! ! D7 D(1,8,5,3) 52.2617 estimate D2E/DX2 ! ! D8 D(1,8,6,3) -26.223 estimate D2E/DX2 ! ! D9 D(1,8,5,4) -104.0885 estimate D2E/DX2 ! ! D10 D(1,8,6,4) 130.1733 estimate D2E/DX2 ! ! D11 D(1,8,6,5) -130.3115 estimate D2E/DX2 ! ! D12 D(2,8,4,3) 26.223 estimate D2E/DX2 ! ! D13 D(2,8,5,3) 26.0387 estimate D2E/DX2 ! ! D14 D(2,8,6,3) -52.2617 estimate D2E/DX2 ! ! D15 D(2,8,5,4) -130.3115 estimate D2E/DX2 ! ! D16 D(2,8,6,4) 104.1346 estimate D2E/DX2 ! ! D17 D(2,8,6,5) -156.3502 estimate D2E/DX2 ! ! D18 D(3,8,5,4) -156.3502 estimate D2E/DX2 ! ! D19 D(3,8,6,4) 156.3963 estimate D2E/DX2 ! ! D20 D(3,8,6,5) -104.0885 estimate D2E/DX2 ! ! D21 D(4,8,6,5) 99.5152 estimate D2E/DX2 ! ! D22 D(4,8,7,5) -120.0 estimate D2E/DX2 ! ! D23 D(4,8,7,6) 120.0 estimate D2E/DX2 ! ! D24 D(5,8,7,6) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 65 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.560572 -0.290802 -1.598573 2 1 0 -1.032128 -1.206094 -1.598573 3 1 0 -0.528444 1.496896 -1.598573 4 1 0 0.411790 -1.161845 1.859220 5 1 0 0.800293 0.937543 1.859220 6 1 0 -1.212082 0.224302 1.859220 7 13 0 0.000000 0.000000 -1.408854 8 15 0 0.000000 0.000000 1.168877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.749519 0.000000 3 H 2.749519 2.749519 0.000000 4 H 3.746298 3.747424 4.461981 0.000000 5 H 3.747424 4.461981 3.746298 2.135033 0.000000 6 H 4.461981 3.746298 3.747424 2.135033 2.135033 7 Al 1.598732 1.598732 1.598732 3.492816 3.492816 8 P 3.190412 3.190412 3.190412 1.412809 1.412809 6 7 8 6 H 0.000000 7 Al 3.492816 0.000000 8 P 1.412808 2.577731 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 0.290802 1.560572 -1.598573 2 1 0 1.206094 -1.032128 -1.598573 3 1 0 -1.496896 -0.528444 -1.598573 4 1 0 1.161845 0.411790 1.859220 5 1 0 -0.937543 0.800292 1.859220 6 1 0 -0.224302 -1.212082 1.859220 7 13 0 0.000000 0.000000 -1.408854 8 15 0 0.000000 0.000000 1.168877 --------------------------------------------------------------------- Rotational constants (GHZ): 41.3802728 4.2065399 4.2065399 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 50 basis functions, 128 primitive gaussians, 50 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 85.6918665108 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 50 RedAO= T NBF= 50 NBsUse= 50 1.00D-06 NBFU= 50 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 205 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) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) Virtual (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (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=1659741. SCF Done: E(RHF) = -586.081609660 A.U. after 10 cycles Convg = 0.2092D-08 -V/T = 2.0003 ExpMin= 5.57D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 50 NBasis= 50 NAE= 17 NBE= 17 NFC= 10 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 11 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5963173780D-02 E2= -0.1198586323D-01 alpha-beta T2 = 0.6562503015D-01 E2= -0.1400687772D+00 beta-beta T2 = 0.5963173780D-02 E2= -0.1198586323D-01 ANorm= 0.1038051722D+01 E2 = -0.1640405037D+00 EUMP2 = -0.58624565016380D+03 IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1633948. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=4.74D-03 Max=4.12D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.41D-04 Max=8.74D-03 LinEq1: Iter= 2 NonCon= 1 RMS=1.25D-04 Max=1.26D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.67D-05 Max=1.29D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.33D-06 Max=2.04D-05 LinEq1: Iter= 5 NonCon= 1 RMS=3.84D-07 Max=3.04D-06 LinEq1: Iter= 6 NonCon= 1 RMS=4.96D-08 Max=4.34D-07 LinEq1: Iter= 7 NonCon= 1 RMS=5.62D-09 Max=3.38D-08 LinEq1: Iter= 8 NonCon= 1 RMS=6.54D-10 Max=5.56D-09 LinEq1: Iter= 9 NonCon= 0 RMS=6.56D-11 Max=4.88D-10 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -79.98825 -58.42767 -7.54354 -5.43825 -5.43825 Alpha occ. eigenvalues -- -5.43672 -4.85181 -3.16725 -3.16457 -3.16457 Alpha occ. eigenvalues -- -0.91162 -0.57978 -0.57978 -0.56679 -0.43060 Alpha occ. eigenvalues -- -0.39951 -0.39951 Alpha virt. eigenvalues -- 0.10570 0.12817 0.12817 0.18156 0.18156 Alpha virt. eigenvalues -- 0.20669 0.25754 0.28020 0.36522 0.38257 Alpha virt. eigenvalues -- 0.38257 0.41882 0.42172 0.42172 0.64280 Alpha virt. eigenvalues -- 0.69874 0.69874 0.75249 0.80743 0.80743 Alpha virt. eigenvalues -- 0.86249 0.86249 0.89403 0.89403 1.04345 Alpha virt. eigenvalues -- 1.20129 1.36311 1.36311 1.37312 1.44171 Alpha virt. eigenvalues -- 1.44171 2.39463 3.73492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.839275 -0.008370 -0.008370 -0.000168 -0.000167 0.000145 2 H -0.008370 0.839275 -0.008370 -0.000167 0.000145 -0.000168 3 H -0.008370 -0.008370 0.839275 0.000145 -0.000168 -0.000167 4 H -0.000168 -0.000167 0.000145 0.686143 -0.023781 -0.023781 5 H -0.000167 0.000145 -0.000168 -0.023781 0.686143 -0.023781 6 H 0.000145 -0.000168 -0.000167 -0.023781 -0.023781 0.686143 7 Al 0.403181 0.403181 0.403181 -0.000973 -0.000973 -0.000973 8 P -0.014089 -0.014089 -0.014089 0.342049 0.342049 0.342049 7 8 1 H 0.403181 -0.014089 2 H 0.403181 -0.014089 3 H 0.403181 -0.014089 4 H -0.000973 0.342049 5 H -0.000973 0.342049 6 H -0.000973 0.342049 7 Al 11.265672 0.048977 8 P 0.048977 13.873155 Mulliken atomic charges: 1 1 H -0.211438 2 H -0.211438 3 H -0.211438 4 H 0.020533 5 H 0.020533 6 H 0.020533 7 Al 0.478725 8 P 0.093988 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 Al -0.155587 8 P 0.155587 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 344.8120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.3155 Tot= 4.3155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4015 YY= -33.4015 ZZ= -29.7663 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2117 YY= -1.2117 ZZ= 2.4235 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9173 YYY= -3.1086 ZZZ= 11.9951 XYY= -1.9173 XXY= 3.1086 XXZ= 12.5345 XZZ= 0.0000 YZZ= 0.0000 YYZ= 12.5345 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.9981 YYYY= -94.9981 ZZZZ= -373.4782 XXXY= 0.0000 XXXZ= -2.6956 YYYX= 0.0000 YYYZ= 4.3673 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.6660 XXZZ= -89.7585 YYZZ= -89.7585 XXYZ= -4.3673 YYXZ= 2.6956 ZZXY= 0.0000 N-N= 8.569186651084D+01 E-N=-1.568499056226D+03 KE= 5.859290549187D+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 0.000674562 -0.000124811 -0.000269262 2 1 -0.000445370 -0.000521782 -0.000269262 3 1 -0.000229192 0.000646593 -0.000269262 4 1 -0.000719877 0.002027728 -0.002477691 5 1 -0.001396125 -0.001637296 -0.002477691 6 1 0.002116003 -0.000390432 -0.002477691 7 13 0.000000000 0.000000000 0.002022123 8 15 0.000000000 0.000000000 0.006218738 ------------------------------------------------------------------- Cartesian Forces: Max 0.006218738 RMS 0.001787662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003088034 RMS 0.000795903 Search for a local minimum. Step number 1 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. Eigenvalues --- 0.01207 0.01259 0.01332 0.01611 0.01910 Eigenvalues --- 0.02268 0.04605 0.08390 0.09713 0.10867 Eigenvalues --- 0.11511 0.12170 0.13638 0.13806 0.15761 Eigenvalues --- 0.21359 0.21359 0.213591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.10814029D-04 EMin= 1.20666364D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00442239 RMS(Int)= 0.00003945 Iteration 2 RMS(Cart)= 0.00002556 RMS(Int)= 0.00002817 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002817 ClnCor: largest displacement from symmetrization is 2.47D-04 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02117 0.00060 0.00000 0.00513 0.00520 3.02636 R2 6.02901 0.00001 0.00000 0.00659 0.00658 6.03559 R3 3.02117 0.00060 0.00000 0.00514 0.00520 3.02636 R4 6.02901 0.00001 0.00000 0.00656 0.00658 6.03559 R5 3.02117 0.00063 0.00000 0.00515 0.00520 3.02636 R6 6.02901 -0.00001 0.00000 0.00648 0.00658 6.03559 R7 2.66982 -0.00309 0.00000 -0.01444 -0.01443 2.65540 R8 2.66982 -0.00309 0.00000 -0.01444 -0.01443 2.65540 R9 2.66982 -0.00309 0.00000 -0.01444 -0.01443 2.65540 R10 4.87121 -0.00102 0.00000 -0.01807 -0.01808 4.85312 A1 2.07017 0.00000 0.00000 -0.00305 -0.00329 2.06688 A2 2.07017 -0.00011 0.00000 -0.00324 -0.00329 2.06688 A3 2.07017 -0.00016 0.00000 -0.00325 -0.00329 2.06688 A4 0.89099 0.00019 0.00000 -0.00028 -0.00033 0.89065 A5 0.89099 0.00016 0.00000 -0.00033 -0.00033 0.89065 A6 1.77861 -0.00029 0.00000 -0.00294 -0.00293 1.77568 A7 1.77957 -0.00038 0.00000 -0.00302 -0.00296 1.77661 A8 2.60210 -0.00044 0.00000 -0.00368 -0.00362 2.59848 A9 0.89099 0.00015 0.00000 -0.00033 -0.00033 0.89065 A10 1.77957 -0.00026 0.00000 -0.00294 -0.00296 1.77661 A11 2.60210 -0.00023 0.00000 -0.00364 -0.00362 2.59848 A12 1.77861 -0.00057 0.00000 -0.00303 -0.00293 1.77568 A13 2.60210 -0.00015 0.00000 -0.00362 -0.00362 2.59848 A14 1.77861 -0.00034 0.00000 -0.00296 -0.00293 1.77568 A15 1.77957 -0.00054 0.00000 -0.00303 -0.00296 1.77661 A16 1.71314 0.00034 0.00000 0.00442 0.00441 1.71755 A17 1.71314 0.00052 0.00000 0.00450 0.00441 1.71755 A18 2.08132 -0.00026 0.00000 -0.00344 -0.00342 2.07790 A19 1.71314 0.00059 0.00000 0.00449 0.00441 1.71755 A20 2.08132 -0.00033 0.00000 -0.00345 -0.00342 2.07790 A21 2.08132 -0.00053 0.00000 -0.00349 -0.00342 2.07790 D1 2.73616 -0.00069 0.00000 -0.02604 -0.02604 2.71012 D2 1.17451 0.00009 0.00000 -0.00004 -0.00011 1.17441 D3 -0.91214 -0.00014 0.00000 0.00090 0.00095 -0.91119 D4 0.45768 0.00005 0.00000 -0.00050 -0.00053 0.45714 D5 0.45446 0.00002 0.00000 -0.00038 -0.00041 0.45405 D6 -0.45446 -0.00004 0.00000 0.00044 0.00041 -0.45405 D7 0.91214 0.00009 0.00000 -0.00096 -0.00095 0.91119 D8 -0.45768 -0.00002 0.00000 0.00058 0.00053 -0.45714 D9 -1.81669 0.00030 0.00000 0.00254 0.00253 -1.81415 D10 2.27195 -0.00024 0.00000 -0.00291 -0.00298 2.26897 D11 -2.27436 0.00030 0.00000 0.00314 0.00307 -2.27130 D12 0.45768 0.00010 0.00000 -0.00046 -0.00053 0.45714 D13 0.45446 0.00005 0.00000 -0.00046 -0.00041 0.45405 D14 -0.91214 -0.00004 0.00000 0.00097 0.00095 -0.91119 D15 -2.27436 0.00025 0.00000 0.00304 0.00307 -2.27130 D16 1.81749 -0.00026 0.00000 -0.00253 -0.00256 1.81493 D17 -2.72883 0.00028 0.00000 0.00352 0.00348 -2.72534 D18 -2.72883 0.00020 0.00000 0.00350 0.00348 -2.72534 D19 2.72963 -0.00022 0.00000 -0.00349 -0.00351 2.72612 D20 -1.81669 0.00032 0.00000 0.00255 0.00253 -1.81415 D21 1.73687 0.00053 0.00000 0.00605 0.00605 1.74291 D22 -2.09440 0.00006 0.00000 0.00005 0.00000 -2.09440 D23 2.09440 0.00001 0.00000 0.00003 0.00000 2.09440 D24 -2.09440 -0.00006 0.00000 -0.00002 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.003088 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.023826 0.001800 NO RMS Displacement 0.004416 0.001200 NO Predicted change in Energy=-1.054593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.561742 -0.290941 -1.598874 2 1 0 -1.032834 -1.207038 -1.598874 3 1 0 -0.528908 1.497979 -1.598874 4 1 0 0.410358 -1.157771 1.854331 5 1 0 0.797481 0.934266 1.854331 6 1 0 -1.207838 0.223505 1.854331 7 13 0 0.000000 0.000000 -1.396246 8 15 0 0.000000 0.000000 1.171917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.751556 0.000000 3 H 2.751556 2.751556 0.000000 4 H 3.741885 3.742974 4.456440 0.000000 5 H 3.742974 4.456440 3.741885 2.127554 0.000000 6 H 4.456440 3.741885 3.742974 2.127554 2.127554 7 Al 1.601482 1.601482 1.601482 3.474921 3.474921 8 P 3.193895 3.193895 3.193895 1.405175 1.405175 6 7 8 6 H 0.000000 7 Al 3.474921 0.000000 8 P 1.405175 2.568163 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 0.290941 1.561742 -1.604578 2 1 0 1.207038 -1.032834 -1.604578 3 1 0 -1.497979 -0.528908 -1.604578 4 1 0 1.157771 0.410358 1.848627 5 1 0 -0.934266 0.797481 1.848627 6 1 0 -0.223505 -1.207838 1.848627 7 13 0 0.000000 0.000000 -1.401950 8 15 0 0.000000 0.000000 1.166213 --------------------------------------------------------------------- Rotational constants (GHZ): 41.4509904 4.2342293 4.2342293 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 50 basis functions, 128 primitive gaussians, 50 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 85.9363327760 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 50 RedAO= T NBF= 50 NBsUse= 50 1.00D-06 NBFU= 50 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) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 205 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=1659741. SCF Done: E(RHF) = -586.081948293 A.U. after 8 cycles Convg = 0.2862D-08 -V/T = 2.0002 ExpMin= 5.57D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 50 NBasis= 50 NAE= 17 NBE= 17 NFC= 10 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 11 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5959023938D-02 E2= -0.1198900894D-01 alpha-beta T2 = 0.6538008849D-01 E2= -0.1398382433D+00 beta-beta T2 = 0.5959023938D-02 E2= -0.1198900894D-01 ANorm= 0.1037929736D+01 E2 = -0.1638162612D+00 EUMP2 = -0.58624576455446D+03 IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1633948. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=4.74D-03 Max=4.30D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.33D-04 Max=8.38D-03 LinEq1: Iter= 2 NonCon= 1 RMS=1.24D-04 Max=1.24D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.66D-05 Max=1.30D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.33D-06 Max=2.05D-05 LinEq1: Iter= 5 NonCon= 1 RMS=3.85D-07 Max=3.26D-06 LinEq1: Iter= 6 NonCon= 1 RMS=4.91D-08 Max=4.38D-07 LinEq1: Iter= 7 NonCon= 1 RMS=5.61D-09 Max=3.41D-08 LinEq1: Iter= 8 NonCon= 1 RMS=6.53D-10 Max=5.67D-09 LinEq1: Iter= 9 NonCon= 0 RMS=6.54D-11 Max=4.94D-10 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 0.000073840 -0.000012879 0.000170772 2 1 -0.000048074 -0.000057507 0.000170772 3 1 -0.000025766 0.000070387 0.000170772 4 1 0.000246492 -0.000698780 -0.000701713 5 1 0.000481915 0.000562858 -0.000701713 6 1 -0.000728407 0.000135922 -0.000701713 7 13 0.000000000 0.000000000 0.000372584 8 15 0.000000000 0.000000000 0.001220241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220241 RMS 0.000449838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000504470 RMS 0.000236644 Search for a local minimum. Step number 2 out of a maximum of 65 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 1 2 DE= -1.14D-04 DEPred=-1.05D-04 R= 1.08D+00 SS= 1.41D+00 RLast= 4.67D-02 DXNew= 5.0454D-01 1.4016D-01 Trust test= 1.08D+00 RLast= 4.67D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01215 0.01264 0.01339 0.01759 0.01925 Eigenvalues --- 0.02287 0.04121 0.07136 0.09699 0.10882 Eigenvalues --- 0.11274 0.11844 0.13607 0.13783 0.15086 Eigenvalues --- 0.21359 0.21359 0.266551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.02157333D-05. DIIS coeffs: 1.08955 -0.08955 Iteration 1 RMS(Cart)= 0.00355681 RMS(Int)= 0.00000931 Iteration 2 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000719 ClnCor: largest displacement from symmetrization is 1.73D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02636 0.00013 0.00047 0.00050 0.00096 3.02732 R2 6.03559 -0.00019 0.00059 -0.00885 -0.00825 6.02733 R3 3.02636 0.00013 0.00047 0.00050 0.00096 3.02732 R4 6.03559 -0.00019 0.00059 -0.00886 -0.00825 6.02733 R5 3.02636 0.00014 0.00047 0.00050 0.00096 3.02732 R6 6.03559 -0.00020 0.00059 -0.00885 -0.00825 6.02733 R7 2.65540 0.00031 -0.00129 0.00040 -0.00088 2.65452 R8 2.65540 0.00031 -0.00129 0.00040 -0.00088 2.65452 R9 2.65540 0.00031 -0.00129 0.00040 -0.00088 2.65452 R10 4.85312 -0.00032 -0.00162 -0.00760 -0.00922 4.84390 A1 2.06688 0.00002 -0.00029 0.00043 0.00015 2.06703 A2 2.06688 0.00001 -0.00029 0.00047 0.00015 2.06703 A3 2.06688 -0.00003 -0.00029 0.00046 0.00015 2.06703 A4 0.89065 0.00008 -0.00003 0.00168 0.00165 0.89230 A5 0.89065 0.00007 -0.00003 0.00169 0.00165 0.89230 A6 1.77568 -0.00023 -0.00026 -0.00379 -0.00405 1.77163 A7 1.77661 -0.00029 -0.00027 -0.00384 -0.00406 1.77255 A8 2.59848 -0.00042 -0.00032 -0.00256 -0.00283 2.59566 A9 0.89065 0.00006 -0.00003 0.00169 0.00165 0.89230 A10 1.77661 -0.00020 -0.00027 -0.00380 -0.00406 1.77255 A11 2.59848 -0.00024 -0.00032 -0.00253 -0.00283 2.59566 A12 1.77568 -0.00046 -0.00026 -0.00383 -0.00405 1.77163 A13 2.59848 -0.00017 -0.00032 -0.00250 -0.00283 2.59566 A14 1.77568 -0.00027 -0.00026 -0.00380 -0.00405 1.77163 A15 1.77661 -0.00045 -0.00027 -0.00387 -0.00406 1.77255 A16 1.71755 0.00029 0.00040 0.00452 0.00490 1.72245 A17 1.71755 0.00045 0.00040 0.00458 0.00490 1.72245 A18 2.07790 -0.00021 -0.00031 -0.00351 -0.00382 2.07408 A19 1.71755 0.00050 0.00040 0.00458 0.00490 1.72245 A20 2.07790 -0.00029 -0.00031 -0.00354 -0.00382 2.07408 A21 2.07790 -0.00046 -0.00031 -0.00358 -0.00382 2.07408 D1 2.71012 0.00000 -0.00233 0.00347 0.00113 2.71125 D2 1.17441 0.00003 -0.00001 0.00053 0.00053 1.17493 D3 -0.91119 -0.00004 0.00009 -0.00095 -0.00087 -0.91206 D4 0.45714 0.00000 -0.00005 0.00041 0.00042 0.45756 D5 0.45405 -0.00002 -0.00004 0.00053 0.00045 0.45450 D6 -0.45405 0.00001 0.00004 -0.00050 -0.00045 -0.45450 D7 0.91119 0.00002 -0.00009 0.00096 0.00087 0.91206 D8 -0.45714 0.00000 0.00005 -0.00042 -0.00042 -0.45756 D9 -1.81415 0.00022 0.00023 0.00360 0.00383 -1.81032 D10 2.26897 -0.00021 -0.00027 -0.00307 -0.00339 2.26559 D11 -2.27130 0.00025 0.00027 0.00318 0.00341 -2.26788 D12 0.45714 0.00004 -0.00005 0.00045 0.00042 0.45756 D13 0.45405 0.00002 -0.00004 0.00055 0.00045 0.45450 D14 -0.91119 0.00003 0.00009 -0.00095 -0.00087 -0.91206 D15 -2.27130 0.00023 0.00027 0.00319 0.00341 -2.26788 D16 1.81493 -0.00019 -0.00023 -0.00359 -0.00384 1.81109 D17 -2.72534 0.00028 0.00031 0.00265 0.00296 -2.72238 D18 -2.72534 0.00021 0.00031 0.00264 0.00296 -2.72238 D19 2.72612 -0.00022 -0.00031 -0.00264 -0.00296 2.72315 D20 -1.81415 0.00025 0.00023 0.00360 0.00383 -1.81032 D21 1.74291 0.00047 0.00054 0.00624 0.00680 1.74971 D22 -2.09440 0.00005 0.00000 0.00003 0.00000 -2.09440 D23 2.09440 0.00002 0.00000 0.00003 0.00000 2.09440 D24 -2.09440 -0.00003 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.010741 0.001800 NO RMS Displacement 0.003542 0.001200 NO Predicted change in Energy=-1.899474D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.562306 -0.291034 -1.594276 2 1 0 -1.033196 -1.207480 -1.594276 3 1 0 -0.529110 1.498514 -1.594276 4 1 0 0.411087 -1.159837 1.848647 5 1 0 0.798905 0.935930 1.848647 6 1 0 -1.209992 0.223907 1.848647 7 13 0 0.000000 0.000000 -1.392133 8 15 0 0.000000 0.000000 1.171151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.752545 0.000000 3 H 2.752545 2.752545 0.000000 4 H 3.732806 3.733890 4.450226 0.000000 5 H 3.733890 4.450226 3.732806 2.131347 0.000000 6 H 4.450226 3.732806 3.733890 2.131347 2.131347 7 Al 1.601987 1.601987 1.601987 3.466535 3.466535 8 P 3.189527 3.189527 3.189527 1.404712 1.404712 6 7 8 6 H 0.000000 7 Al 3.466535 0.000000 8 P 1.404712 2.563284 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 0.291034 1.562306 -1.601118 2 1 0 1.207480 -1.033196 -1.601118 3 1 0 -1.498514 -0.529110 -1.601118 4 1 0 1.159837 0.411087 1.841804 5 1 0 -0.935930 0.798905 1.841804 6 1 0 -0.223907 -1.209992 1.841804 7 13 0 0.000000 0.000000 -1.398976 8 15 0 0.000000 0.000000 1.164308 --------------------------------------------------------------------- Rotational constants (GHZ): 41.3770965 4.2506361 4.2506361 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 50 basis functions, 128 primitive gaussians, 50 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 86.0399364441 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 50 RedAO= T NBF= 50 NBsUse= 50 1.00D-06 NBFU= 50 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) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (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=1659741. SCF Done: E(RHF) = -586.081976934 A.U. after 7 cycles Convg = 0.5729D-08 -V/T = 2.0002 ExpMin= 5.57D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 50 NBasis= 50 NAE= 17 NBE= 17 NFC= 10 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 11 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5964339265D-02 E2= -0.1199697750D-01 alpha-beta T2 = 0.6535799201D-01 E2= -0.1398237321D+00 beta-beta T2 = 0.5964339265D-02 E2= -0.1199697750D-01 ANorm= 0.1037924212D+01 E2 = -0.1638176871D+00 EUMP2 = -0.58624579462113D+03 IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1633948. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=4.74D-03 Max=4.27D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.30D-04 Max=8.28D-03 LinEq1: Iter= 2 NonCon= 1 RMS=1.25D-04 Max=1.23D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.67D-05 Max=1.17D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.32D-06 Max=2.04D-05 LinEq1: Iter= 5 NonCon= 1 RMS=3.83D-07 Max=2.86D-06 LinEq1: Iter= 6 NonCon= 1 RMS=4.90D-08 Max=4.41D-07 LinEq1: Iter= 7 NonCon= 1 RMS=5.64D-09 Max=3.50D-08 LinEq1: Iter= 8 NonCon= 1 RMS=6.59D-10 Max=5.80D-09 LinEq1: Iter= 9 NonCon= 0 RMS=6.63D-11 Max=5.07D-10 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 -0.000033674 0.000007161 0.000109530 2 1 0.000023039 0.000025582 0.000109530 3 1 0.000010635 -0.000032743 0.000109530 4 1 0.000221339 -0.000627861 -0.000307715 5 1 0.000433074 0.000505615 -0.000307715 6 1 -0.000654413 0.000122245 -0.000307715 7 13 0.000000000 0.000000000 0.000263719 8 15 0.000000000 0.000000000 0.000330836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654413 RMS 0.000276301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000434773 RMS 0.000170050 Search for a local minimum. Step number 3 out of a maximum of 65 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 1 2 3 DE= -3.01D-05 DEPred=-1.90D-05 R= 1.58D+00 SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.0454D-01 7.9235D-02 Trust test= 1.58D+00 RLast= 2.64D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01220 0.01266 0.01345 0.01488 0.01937 Eigenvalues --- 0.02296 0.02579 0.05971 0.09697 0.10884 Eigenvalues --- 0.11362 0.11690 0.13590 0.13779 0.14814 Eigenvalues --- 0.21359 0.21359 0.284311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-6.81018994D-06. DIIS coeffs: 2.62980 -1.76897 0.13917 Iteration 1 RMS(Cart)= 0.00553726 RMS(Int)= 0.00002808 Iteration 2 RMS(Cart)= 0.00001236 RMS(Int)= 0.00002505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002505 ClnCor: largest displacement from symmetrization is 5.94D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02732 0.00002 0.00083 -0.00060 0.00022 3.02754 R2 6.02733 -0.00014 -0.01437 0.00078 -0.01358 6.01375 R3 3.02732 0.00003 0.00083 -0.00060 0.00022 3.02754 R4 6.02733 -0.00014 -0.01437 0.00077 -0.01358 6.01375 R5 3.02732 0.00003 0.00083 -0.00059 0.00022 3.02754 R6 6.02733 -0.00014 -0.01437 0.00075 -0.01358 6.01375 R7 2.65452 0.00043 0.00058 0.00064 0.00123 2.65575 R8 2.65452 0.00043 0.00058 0.00064 0.00123 2.65575 R9 2.65452 0.00043 0.00058 0.00064 0.00123 2.65575 R10 4.84390 -0.00021 -0.01251 -0.00395 -0.01646 4.82745 A1 2.06703 0.00001 0.00070 -0.00078 -0.00010 2.06693 A2 2.06703 0.00000 0.00070 -0.00082 -0.00010 2.06693 A3 2.06703 -0.00002 0.00070 -0.00082 -0.00010 2.06693 A4 0.89230 0.00003 0.00274 -0.00054 0.00220 0.89451 A5 0.89230 0.00003 0.00274 -0.00054 0.00220 0.89451 A6 1.77163 -0.00013 -0.00620 0.00006 -0.00611 1.76552 A7 1.77255 -0.00017 -0.00620 0.00002 -0.00616 1.76639 A8 2.59566 -0.00026 -0.00410 -0.00050 -0.00458 2.59108 A9 0.89230 0.00002 0.00274 -0.00054 0.00220 0.89451 A10 1.77255 -0.00012 -0.00620 0.00002 -0.00616 1.76639 A11 2.59566 -0.00016 -0.00410 -0.00050 -0.00458 2.59108 A12 1.77163 -0.00027 -0.00620 0.00006 -0.00611 1.76552 A13 2.59566 -0.00011 -0.00410 -0.00051 -0.00458 2.59108 A14 1.77163 -0.00016 -0.00620 0.00006 -0.00611 1.76552 A15 1.77255 -0.00026 -0.00620 0.00003 -0.00616 1.76639 A16 1.72245 0.00017 0.00738 0.00024 0.00755 1.73000 A17 1.72245 0.00027 0.00738 0.00023 0.00755 1.73000 A18 2.07408 -0.00013 -0.00575 -0.00019 -0.00590 2.06817 A19 1.72245 0.00030 0.00738 0.00023 0.00755 1.73000 A20 2.07408 -0.00017 -0.00575 -0.00018 -0.00590 2.06817 A21 2.07408 -0.00028 -0.00575 -0.00017 -0.00590 2.06817 D1 2.71125 -0.00004 0.00547 -0.00618 -0.00075 2.71050 D2 1.17493 0.00002 0.00087 -0.00016 0.00070 1.17563 D3 -0.91206 -0.00001 -0.00156 0.00054 -0.00105 -0.91311 D4 0.45756 -0.00001 0.00076 -0.00033 0.00044 0.45800 D5 0.45450 -0.00002 0.00080 -0.00020 0.00061 0.45511 D6 -0.45450 0.00001 -0.00080 0.00021 -0.00061 -0.45511 D7 0.91206 0.00000 0.00156 -0.00055 0.00105 0.91311 D8 -0.45756 0.00001 -0.00076 0.00034 -0.00044 -0.45800 D9 -1.81032 0.00013 0.00589 -0.00013 0.00581 -1.80451 D10 2.26559 -0.00013 -0.00510 -0.00011 -0.00524 2.26035 D11 -2.26788 0.00015 0.00513 0.00021 0.00537 -2.26251 D12 0.45756 0.00002 0.00076 -0.00033 0.00044 0.45800 D13 0.45450 0.00001 0.00080 -0.00022 0.00061 0.45511 D14 -0.91206 0.00003 -0.00156 0.00055 -0.00105 -0.91311 D15 -2.26788 0.00014 0.00513 0.00020 0.00537 -2.26251 D16 1.81109 -0.00011 -0.00590 0.00009 -0.00585 1.80524 D17 -2.72238 0.00017 0.00433 0.00042 0.00476 -2.71762 D18 -2.72238 0.00013 0.00433 0.00042 0.00476 -2.71762 D19 2.72315 -0.00014 -0.00434 -0.00045 -0.00480 2.71835 D20 -1.81032 0.00015 0.00589 -0.00013 0.00581 -1.80451 D21 1.74971 0.00028 0.01024 0.00032 0.01062 1.76033 D22 -2.09440 0.00003 0.00000 0.00000 0.00000 -2.09440 D23 2.09440 0.00001 0.00000 0.00000 0.00000 2.09440 D24 -2.09440 -0.00002 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000170 0.000300 YES Maximum Displacement 0.016186 0.001800 NO RMS Displacement 0.005532 0.001200 NO Predicted change in Energy=-1.905222D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.562385 -0.291000 -1.587542 2 1 0 -1.033206 -1.207565 -1.587542 3 1 0 -0.529179 1.498565 -1.587542 4 1 0 0.412568 -1.164138 1.840082 5 1 0 0.801889 0.939364 1.840082 6 1 0 -1.214457 0.224774 1.840082 7 13 0 0.000000 0.000000 -1.385022 8 15 0 0.000000 0.000000 1.169552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.752669 0.000000 3 H 2.752669 2.752669 0.000000 4 H 3.719282 3.720317 4.441338 0.000000 5 H 3.720317 4.441338 3.719282 2.139226 0.000000 6 H 4.441338 3.719282 3.720317 2.139226 2.139226 7 Al 1.602106 1.602106 1.602106 3.453509 3.453509 8 P 3.182342 3.182342 3.182342 1.405361 1.405361 6 7 8 6 H 0.000000 7 Al 3.453509 0.000000 8 P 1.405361 2.554574 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 0.291000 1.562385 -1.596237 2 1 0 1.207565 -1.033206 -1.596237 3 1 0 -1.498565 -0.529179 -1.596237 4 1 0 1.164138 0.412568 1.831387 5 1 0 -0.939364 0.801889 1.831387 6 1 0 -0.224774 -1.214457 1.831387 7 13 0 0.000000 0.000000 -1.393716 8 15 0 0.000000 0.000000 1.160858 --------------------------------------------------------------------- Rotational constants (GHZ): 41.2602338 4.2790626 4.2790626 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 50 basis functions, 128 primitive gaussians, 50 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 86.2087667246 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 50 RedAO= T NBF= 50 NBsUse= 50 1.00D-06 NBFU= 50 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) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (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=1659741. SCF Done: E(RHF) = -586.081941042 A.U. after 8 cycles Convg = 0.1876D-08 -V/T = 2.0002 ExpMin= 5.57D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 50 NBasis= 50 NAE= 17 NBE= 17 NFC= 10 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 11 to 17 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5975720546D-02 E2= -0.1201309478D-01 alpha-beta T2 = 0.6536240039D-01 E2= -0.1398468913D+00 beta-beta T2 = 0.5975720546D-02 E2= -0.1201309478D-01 ANorm= 0.1037937301D+01 E2 = -0.1638730808D+00 EUMP2 = -0.58624581412236D+03 IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1633948. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=4.75D-03 Max=4.19D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.29D-04 Max=8.15D-03 LinEq1: Iter= 2 NonCon= 1 RMS=1.25D-04 Max=1.21D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.67D-05 Max=1.22D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.30D-06 Max=2.02D-05 LinEq1: Iter= 5 NonCon= 1 RMS=3.80D-07 Max=3.24D-06 LinEq1: Iter= 6 NonCon= 1 RMS=4.90D-08 Max=4.46D-07 LinEq1: Iter= 7 NonCon= 1 RMS=5.68D-09 Max=3.64D-08 LinEq1: Iter= 8 NonCon= 1 RMS=6.68D-10 Max=6.01D-09 LinEq1: Iter= 9 NonCon= 0 RMS=6.76D-11 Max=5.27D-10 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 -0.000014817 0.000003633 0.000033472 2 1 0.000010555 0.000011016 0.000033472 3 1 0.000004263 -0.000014649 0.000033472 4 1 -0.000005351 0.000011794 0.000006129 5 1 -0.000007538 -0.000010531 0.000006129 6 1 0.000012890 -0.000001263 0.000006129 7 13 0.000000000 0.000000000 -0.000054501 8 15 0.000000000 0.000000000 -0.000064303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064303 RMS 0.000022155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000034800 RMS 0.000008081 Search for a local minimum. Step number 4 out of a maximum of 65 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 1 2 3 4 DE= -1.95D-05 DEPred=-1.91D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 4.22D-02 DXNew= 5.0454D-01 1.2663D-01 Trust test= 1.02D+00 RLast= 4.22D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01228 0.01271 0.01355 0.01399 0.01961 Eigenvalues --- 0.02330 0.02738 0.06016 0.09699 0.10894 Eigenvalues --- 0.11331 0.11673 0.13600 0.13784 0.14848 Eigenvalues --- 0.21359 0.21359 0.245841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.34505034D-08. DIIS coeffs: 0.84490 0.43019 -0.30710 0.03201 Iteration 1 RMS(Cart)= 0.00024410 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000417 ClnCor: largest displacement from symmetrization is 6.63D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02754 -0.00001 0.00006 -0.00022 -0.00016 3.02738 R2 6.01375 -0.00002 -0.00038 -0.00075 -0.00112 6.01263 R3 3.02754 -0.00001 0.00006 -0.00022 -0.00016 3.02738 R4 6.01375 -0.00002 -0.00038 -0.00075 -0.00112 6.01263 R5 3.02754 -0.00001 0.00006 -0.00022 -0.00016 3.02738 R6 6.01375 -0.00002 -0.00038 -0.00075 -0.00112 6.01263 R7 2.65575 -0.00001 0.00003 -0.00006 -0.00003 2.65571 R8 2.65575 -0.00001 0.00003 -0.00006 -0.00003 2.65571 R9 2.65575 -0.00001 0.00003 -0.00006 -0.00003 2.65571 R10 4.82745 0.00001 0.00060 -0.00045 0.00015 4.82759 A1 2.06693 0.00000 0.00016 0.00004 0.00020 2.06714 A2 2.06693 0.00001 0.00016 0.00004 0.00020 2.06714 A3 2.06693 0.00001 0.00016 0.00004 0.00020 2.06714 A4 0.89451 0.00000 0.00012 0.00006 0.00019 0.89469 A5 0.89451 0.00000 0.00012 0.00006 0.00019 0.89469 A6 1.76552 0.00000 -0.00007 0.00004 -0.00003 1.76548 A7 1.76639 0.00000 -0.00007 0.00001 -0.00006 1.76634 A8 2.59108 0.00001 0.00005 0.00009 0.00014 2.59122 A9 0.89451 0.00000 0.00012 0.00006 0.00019 0.89469 A10 1.76639 0.00000 -0.00007 0.00000 -0.00006 1.76634 A11 2.59108 0.00000 0.00005 0.00009 0.00014 2.59122 A12 1.76552 0.00000 -0.00007 0.00004 -0.00003 1.76548 A13 2.59108 0.00000 0.00005 0.00009 0.00014 2.59122 A14 1.76552 0.00000 -0.00007 0.00004 -0.00003 1.76548 A15 1.76639 0.00000 -0.00007 0.00001 -0.00006 1.76634 A16 1.73000 0.00000 0.00004 -0.00006 -0.00004 1.72996 A17 1.73000 -0.00001 0.00004 -0.00007 -0.00004 1.72996 A18 2.06817 0.00000 -0.00002 0.00005 0.00003 2.06820 A19 1.73000 -0.00001 0.00004 -0.00006 -0.00004 1.72996 A20 2.06817 0.00000 -0.00002 0.00005 0.00003 2.06820 A21 2.06817 0.00001 -0.00002 0.00005 0.00003 2.06820 D1 2.71050 0.00003 0.00126 0.00031 0.00157 2.71207 D2 1.17563 0.00000 0.00004 0.00002 0.00006 1.17569 D3 -0.91311 0.00000 -0.00011 -0.00007 -0.00018 -0.91330 D4 0.45800 0.00000 0.00006 -0.00002 0.00005 0.45805 D5 0.45511 0.00000 0.00004 0.00009 0.00013 0.45524 D6 -0.45511 0.00000 -0.00004 -0.00009 -0.00013 -0.45524 D7 0.91311 0.00000 0.00011 0.00007 0.00018 0.91330 D8 -0.45800 0.00000 -0.00006 0.00002 -0.00005 -0.45805 D9 -1.80451 0.00000 0.00007 -0.00002 0.00006 -1.80445 D10 2.26035 0.00000 -0.00002 0.00008 0.00006 2.26040 D11 -2.26251 0.00000 0.00001 -0.00001 0.00001 -2.26250 D12 0.45800 0.00000 0.00006 -0.00002 0.00005 0.45805 D13 0.45511 0.00000 0.00004 0.00009 0.00013 0.45524 D14 -0.91311 0.00000 -0.00011 -0.00007 -0.00018 -0.91330 D15 -2.26251 0.00000 0.00001 0.00000 0.00001 -2.26250 D16 1.80524 0.00000 -0.00007 0.00000 -0.00008 1.80516 D17 -2.71762 0.00000 -0.00004 -0.00009 -0.00013 -2.71775 D18 -2.71762 0.00000 -0.00004 -0.00009 -0.00013 -2.71775 D19 2.71835 0.00000 0.00004 0.00006 0.00011 2.71846 D20 -1.80451 0.00000 0.00007 -0.00002 0.00006 -1.80445 D21 1.76033 -0.00001 0.00003 -0.00009 -0.00005 1.76028 D22 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D23 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D24 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000819 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-8.109438D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.6021 -DE/DX = 0.0 ! ! R2 R(1,8) 3.1823 -DE/DX = 0.0 ! ! R3 R(2,7) 1.6021 -DE/DX = 0.0 ! ! R4 R(2,8) 3.1823 -DE/DX = 0.0 ! ! R5 R(3,7) 1.6021 -DE/DX = 0.0 ! ! R6 R(3,8) 3.1823 -DE/DX = 0.0 ! ! R7 R(4,8) 1.4054 -DE/DX = 0.0 ! ! R8 R(5,8) 1.4054 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4054 -DE/DX = 0.0 ! ! R10 R(7,8) 2.5546 -DE/DX = 0.0 ! ! A1 A(1,7,2) 118.4265 -DE/DX = 0.0 ! ! A2 A(1,7,3) 118.4265 -DE/DX = 0.0 ! ! A3 A(2,7,3) 118.4265 -DE/DX = 0.0 ! ! A4 A(1,8,2) 51.2515 -DE/DX = 0.0 ! ! A5 A(1,8,3) 51.2515 -DE/DX = 0.0 ! ! A6 A(1,8,4) 101.1566 -DE/DX = 0.0 ! ! A7 A(1,8,5) 101.2069 -DE/DX = 0.0 ! ! A8 A(1,8,6) 148.4578 -DE/DX = 0.0 ! ! A9 A(2,8,3) 51.2515 -DE/DX = 0.0 ! ! A10 A(2,8,4) 101.2069 -DE/DX = 0.0 ! ! A11 A(2,8,5) 148.4578 -DE/DX = 0.0 ! ! A12 A(2,8,6) 101.1566 -DE/DX = 0.0 ! ! A13 A(3,8,4) 148.4578 -DE/DX = 0.0 ! ! A14 A(3,8,5) 101.1566 -DE/DX = 0.0 ! ! A15 A(3,8,6) 101.2069 -DE/DX = 0.0 ! ! A16 A(4,8,5) 99.1216 -DE/DX = 0.0 ! ! A17 A(4,8,6) 99.1216 -DE/DX = 0.0 ! ! A18 A(4,8,7) 118.4977 -DE/DX = 0.0 ! ! A19 A(5,8,6) 99.1216 -DE/DX = 0.0 ! ! A20 A(5,8,7) 118.4977 -DE/DX = 0.0 ! ! A21 A(6,8,7) 118.4977 -DE/DX = 0.0 ! ! D1 D(1,7,3,2) 155.3003 -DE/DX = 0.0 ! ! D2 D(1,8,3,2) 67.3589 -DE/DX = 0.0 ! ! D3 D(1,8,4,2) -52.3175 -DE/DX = 0.0 ! ! D4 D(1,8,5,2) 26.2415 -DE/DX = 0.0 ! ! D5 D(1,8,6,2) 26.0759 -DE/DX = 0.0 ! ! D6 D(1,8,4,3) -26.0759 -DE/DX = 0.0 ! ! D7 D(1,8,5,3) 52.3175 -DE/DX = 0.0 ! ! D8 D(1,8,6,3) -26.2415 -DE/DX = 0.0 ! ! D9 D(1,8,5,4) -103.3908 -DE/DX = 0.0 ! ! D10 D(1,8,6,4) 129.5084 -DE/DX = 0.0 ! ! D11 D(1,8,6,5) -129.6323 -DE/DX = 0.0 ! ! D12 D(2,8,4,3) 26.2415 -DE/DX = 0.0 ! ! D13 D(2,8,5,3) 26.0759 -DE/DX = 0.0 ! ! D14 D(2,8,6,3) -52.3175 -DE/DX = 0.0 ! ! D15 D(2,8,5,4) -129.6323 -DE/DX = 0.0 ! ! D16 D(2,8,6,4) 103.4325 -DE/DX = 0.0 ! ! D17 D(2,8,6,5) -155.7083 -DE/DX = 0.0 ! ! D18 D(3,8,5,4) -155.7083 -DE/DX = 0.0 ! ! D19 D(3,8,6,4) 155.7499 -DE/DX = 0.0 ! ! D20 D(3,8,6,5) -103.3908 -DE/DX = 0.0 ! ! D21 D(4,8,6,5) 100.8593 -DE/DX = 0.0 ! ! D22 D(4,8,7,5) -120.0 -DE/DX = 0.0 ! ! D23 D(4,8,7,6) 120.0 -DE/DX = 0.0 ! ! D24 D(5,8,7,6) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.562385 -0.291000 -1.587542 2 1 0 -1.033206 -1.207565 -1.587542 3 1 0 -0.529179 1.498565 -1.587542 4 1 0 0.412568 -1.164138 1.840082 5 1 0 0.801889 0.939364 1.840082 6 1 0 -1.214457 0.224774 1.840082 7 13 0 0.000000 0.000000 -1.385022 8 15 0 0.000000 0.000000 1.169552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.752669 0.000000 3 H 2.752669 2.752669 0.000000 4 H 3.719282 3.720317 4.441338 0.000000 5 H 3.720317 4.441338 3.719282 2.139226 0.000000 6 H 4.441338 3.719282 3.720317 2.139226 2.139226 7 Al 1.602106 1.602106 1.602106 3.453509 3.453509 8 P 3.182342 3.182342 3.182342 1.405361 1.405361 6 7 8 6 H 0.000000 7 Al 3.453509 0.000000 8 P 1.405361 2.554574 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 0.291000 1.562385 -1.596237 2 1 0 1.207565 -1.033206 -1.596237 3 1 0 -1.498565 -0.529179 -1.596237 4 1 0 1.164138 0.412568 1.831387 5 1 0 -0.939364 0.801889 1.831387 6 1 0 -0.224774 -1.214457 1.831387 7 13 0 0.000000 0.000000 -1.393716 8 15 0 0.000000 0.000000 1.160858 --------------------------------------------------------------------- Rotational constants (GHZ): 41.2602338 4.2790626 4.2790626 ********************************************************************** 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) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -79.98826 -58.42644 -7.54416 -5.43893 -5.43893 Alpha occ. eigenvalues -- -5.43738 -4.85051 -3.16598 -3.16332 -3.16332 Alpha occ. eigenvalues -- -0.91525 -0.58500 -0.58500 -0.56667 -0.42957 Alpha occ. eigenvalues -- -0.39801 -0.39801 Alpha virt. eigenvalues -- 0.10757 0.12917 0.12917 0.18175 0.18175 Alpha virt. eigenvalues -- 0.20520 0.25678 0.27717 0.36749 0.38275 Alpha virt. eigenvalues -- 0.38275 0.41851 0.42033 0.42033 0.64287 Alpha virt. eigenvalues -- 0.69782 0.69782 0.75642 0.80870 0.80870 Alpha virt. eigenvalues -- 0.86170 0.86170 0.89550 0.89550 1.04115 Alpha virt. eigenvalues -- 1.21145 1.36380 1.36380 1.37510 1.44881 Alpha virt. eigenvalues -- 1.44881 2.39622 3.73434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.841306 -0.008301 -0.008301 -0.000189 -0.000188 0.000157 2 H -0.008301 0.841306 -0.008301 -0.000188 0.000157 -0.000189 3 H -0.008301 -0.008301 0.841306 0.000157 -0.000189 -0.000188 4 H -0.000189 -0.000188 0.000157 0.684294 -0.023334 -0.023334 5 H -0.000188 0.000157 -0.000189 -0.023334 0.684294 -0.023334 6 H 0.000157 -0.000189 -0.000188 -0.023334 -0.023334 0.684294 7 Al 0.402978 0.402978 0.402978 -0.001207 -0.001207 -0.001207 8 P -0.014472 -0.014472 -0.014472 0.342652 0.342652 0.342652 7 8 1 H 0.402978 -0.014472 2 H 0.402978 -0.014472 3 H 0.402978 -0.014472 4 H -0.001207 0.342652 5 H -0.001207 0.342652 6 H -0.001207 0.342652 7 Al 11.267015 0.055720 8 P 0.055720 13.856181 Mulliken atomic charges: 1 1 H -0.212988 2 H -0.212988 3 H -0.212988 4 H 0.021150 5 H 0.021150 6 H 0.021150 7 Al 0.471952 8 P 0.103560 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 Al -0.167011 8 P 0.167011 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 340.8612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.4963 Tot= 4.4963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3753 YY= -33.3753 ZZ= -29.9182 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1523 YY= -1.1523 ZZ= 2.3047 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9465 YYY= -3.1577 ZZZ= 13.1070 XYY= -1.9465 XXY= 3.1577 XXZ= 12.7837 XZZ= 0.0000 YZZ= 0.0000 YYZ= 12.7837 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.1370 YYYY= -95.1370 ZZZZ= -368.9415 XXXY= 0.0000 XXXZ= -2.6966 YYYX= 0.0000 YYYZ= 4.3716 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.7123 XXZZ= -88.7757 YYZZ= -88.7757 XXYZ= -4.3716 YYXZ= 2.6966 ZZXY= 0.0000 N-N= 8.620876672463D+01 E-N=-1.569544963059D+03 KE= 5.859530421839D+02 1|1|UNPC-CH-LAPTOP-14|FOpt|RMP2-FC|6-31G(d)|Al1H6P1|SB807|07-Dec-2009| 0||# opt mp2/6-31g(d) geom=connectivity||Title Card Required||0,1|H,1. 5623851507,-0.2910000049,-1.5875424628|H,-1.033205928,-1.2075652031,-1 .5875424628|H,-0.5291791345,1.498565208,-1.5875424628|H,0.4125684944,- 1.1641376035,1.8400817499|H,0.8018885351,0.9393635732,1.8400817499|H,- 1.2144569412,0.2247740303,1.8400817499|Al,0.0000000294,0.,-1.385021826 7|P,0.0000000294,0.,1.169552161||Version=IA32W-G09RevA.02|State=1-A|HF =-586.081941|MP2=-586.2458141|RMSD=1.876e-009|RMSF=2.216e-005|Dipole=0 .,0.,1.7818552|PG=C03 [C3(Al1P1),X(H6)]||@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 19:20:30 2009.