Entering Link 1 = C:\G03W\l1.exe PID= 4412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 11-Mar-2011 ****************************************** %chk=PROJECT START GEOMETRY.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------------------- # opt(maxcycle=50) b3lyp/lanl2mb geom=connectivity -------------------------------------------------- 1/6=50,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=2,11=2,16=1,25=1,30=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; 1/6=50,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- ALUMIZENE FIRST OPTIMISATION ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H H 1 B1 H 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 N 6 B6 5 A5 4 D4 0 N 7 B7 6 A6 5 D5 0 N 7 B8 6 A7 5 D6 0 Al 8 B9 7 A8 6 D7 0 Al 7 B10 6 A9 5 D8 0 Al 8 B11 7 A10 6 D9 0 Variables: B1 2.51636 B2 2.51638 B3 2.51637 B4 2.51643 B5 2.51634 B6 1.113 B7 2.52533 B8 2.52531 B9 1.52631 B10 1.5263 B11 1.52633 A1 117.3778 A2 116.54315 A3 117.37949 A4 116.54337 A5 58.8022 A6 142.04772 A7 142.05113 A8 34.18172 A9 108.21287 A10 89.99928 D1 -33.96197 D2 33.95766 D3 -33.95282 D4 39.32641 D5 -141.60506 D6 -32.81708 D7 -10.46613 D8 -26.64842 D9 120.55089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.113 estimate D2E/DX2 ! ! R2 R(2,8) 1.113 estimate D2E/DX2 ! ! R3 R(3,12) 1.113 estimate D2E/DX2 ! ! R4 R(4,9) 1.113 estimate D2E/DX2 ! ! R5 R(5,11) 1.113 estimate D2E/DX2 ! ! R6 R(6,7) 1.113 estimate D2E/DX2 ! ! R7 R(7,10) 1.5263 estimate D2E/DX2 ! ! R8 R(7,11) 1.5263 estimate D2E/DX2 ! ! R9 R(8,10) 1.5263 estimate D2E/DX2 ! ! R10 R(8,12) 1.5263 estimate D2E/DX2 ! ! R11 R(9,11) 1.5264 estimate D2E/DX2 ! ! R12 R(9,12) 1.5263 estimate D2E/DX2 ! ! A1 A(6,7,10) 108.213 estimate D2E/DX2 ! ! A2 A(6,7,11) 108.2129 estimate D2E/DX2 ! ! A3 A(10,7,11) 111.6364 estimate D2E/DX2 ! ! A4 A(2,8,10) 108.2134 estimate D2E/DX2 ! ! A5 A(2,8,12) 108.2134 estimate D2E/DX2 ! ! A6 A(10,8,12) 111.6356 estimate D2E/DX2 ! ! A7 A(4,9,11) 108.2136 estimate D2E/DX2 ! ! A8 A(4,9,12) 108.2136 estimate D2E/DX2 ! ! A9 A(11,9,12) 111.6353 estimate D2E/DX2 ! ! A10 A(1,10,7) 108.9055 estimate D2E/DX2 ! ! A11 A(1,10,8) 108.9055 estimate D2E/DX2 ! ! A12 A(7,10,8) 111.6371 estimate D2E/DX2 ! ! A13 A(5,11,7) 108.9066 estimate D2E/DX2 ! ! A14 A(5,11,9) 108.9066 estimate D2E/DX2 ! ! A15 A(7,11,9) 111.6328 estimate D2E/DX2 ! ! A16 A(3,12,8) 108.9057 estimate D2E/DX2 ! ! A17 A(3,12,9) 108.9057 estimate D2E/DX2 ! ! A18 A(8,12,9) 111.6366 estimate D2E/DX2 ! ! D1 D(6,7,10,1) -66.4692 estimate D2E/DX2 ! ! D2 D(6,7,10,8) 173.2458 estimate D2E/DX2 ! ! D3 D(11,7,10,1) 174.5518 estimate D2E/DX2 ! ! D4 D(11,7,10,8) 54.2669 estimate D2E/DX2 ! ! D5 D(6,7,11,5) 66.4698 estimate D2E/DX2 ! ! D6 D(6,7,11,9) -173.2458 estimate D2E/DX2 ! ! D7 D(10,7,11,5) -174.5512 estimate D2E/DX2 ! ! D8 D(10,7,11,9) -54.2668 estimate D2E/DX2 ! ! D9 D(2,8,10,1) 66.4732 estimate D2E/DX2 ! ! D10 D(2,8,10,7) -173.2418 estimate D2E/DX2 ! ! D11 D(12,8,10,1) -174.5474 estimate D2E/DX2 ! ! D12 D(12,8,10,7) -54.2625 estimate D2E/DX2 ! ! D13 D(2,8,12,3) -66.4736 estimate D2E/DX2 ! ! D14 D(2,8,12,9) 173.2415 estimate D2E/DX2 ! ! D15 D(10,8,12,3) 174.5471 estimate D2E/DX2 ! ! D16 D(10,8,12,9) 54.2621 estimate D2E/DX2 ! ! D17 D(4,9,11,5) -66.4699 estimate D2E/DX2 ! ! D18 D(4,9,11,7) 173.2457 estimate D2E/DX2 ! ! D19 D(12,9,11,5) 174.5505 estimate D2E/DX2 ! ! D20 D(12,9,11,7) 54.2662 estimate D2E/DX2 ! ! D21 D(4,9,12,3) 66.4712 estimate D2E/DX2 ! ! D22 D(4,9,12,8) -173.2438 estimate D2E/DX2 ! ! D23 D(11,9,12,3) -174.5493 estimate D2E/DX2 ! ! D24 D(11,9,12,8) -54.2643 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.516360 3 1 0 2.234533 0.000000 3.673534 4 1 0 4.091681 -1.257582 2.532653 5 1 0 4.109951 -1.263389 0.016300 6 1 0 1.867085 -1.257554 -1.124519 7 7 0 2.049353 -0.652798 -0.208102 8 7 0 0.947848 0.089127 1.939809 9 7 0 3.361721 -0.652804 1.949411 10 13 0 0.746692 -0.582954 0.584282 11 13 0 3.160515 -1.324956 0.593836 12 13 0 2.059061 -0.582959 2.741795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.516360 0.000000 3 H 4.299767 2.516384 0.000000 4 H 4.973701 4.280611 2.516370 0.000000 5 H 4.299781 4.973746 4.299850 2.516427 0.000000 6 H 2.516345 4.280590 4.973709 4.280623 2.516337 7 N 2.160856 3.471122 3.940500 3.471111 2.160843 8 N 2.160837 1.113001 2.160858 3.471135 3.940569 9 N 3.940498 3.471132 2.160858 1.113000 2.160921 10 Al 1.113000 2.151816 3.478072 3.929405 3.478090 11 Al 3.478075 3.929435 3.478145 2.151888 1.113000 12 Al 3.478076 2.151835 1.113000 2.151837 3.478141 6 7 8 9 10 6 H 0.000000 7 N 1.113001 0.000000 8 N 3.471117 2.525329 0.000000 9 N 3.471125 2.525307 2.525340 0.000000 10 Al 2.151829 1.526328 1.526306 2.950734 0.000000 11 Al 2.151801 1.526297 2.950791 1.526386 2.525312 12 Al 3.929418 2.950740 1.526328 1.526328 2.525307 11 12 11 Al 0.000000 12 Al 2.525369 0.000000 Stoichiometry Al3H6N3 Framework group C1[X(Al3H6N3)] Deg. of freedom 30 Full point group C1 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 -0.343113 2.458640 0.271911 2 1 0 -2.290547 0.928038 -0.171746 3 1 0 -1.957717 -1.526463 0.271917 4 1 0 0.341565 -2.447701 -0.171634 5 1 0 2.300863 -0.932158 0.271856 6 1 0 1.948962 1.519668 -0.171617 7 7 0 1.149779 0.896495 0.288529 8 7 0 -1.351318 0.547498 0.288482 9 7 0 0.201503 -1.444006 0.288526 10 13 0 -0.201519 1.443983 -0.163053 11 13 0 1.351334 -0.547460 -0.163081 12 13 0 -1.149796 -0.896518 -0.163054 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2565373 3.2564057 1.6932303 Standard basis: LANL2MB (5D, 7F) There are 33 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. 33 basis functions, 99 primitive gaussians, 33 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 135.9139411556 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1434. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 33 RedAO= T NBF= 33 NBsUse= 33 1.00D-06 NBFU= 33 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 integrals in memory in canonical form, NReq= 1933327. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -170.699978738 A.U. after 15 cycles Convg = 0.7778D-08 -V/T = 2.0110 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.11099 -14.11067 -14.11064 -0.87737 -0.84807 Alpha occ. eigenvalues -- -0.84804 -0.51486 -0.47314 -0.47312 -0.41625 Alpha occ. eigenvalues -- -0.41624 -0.38495 -0.36281 -0.35156 -0.28067 Alpha occ. eigenvalues -- -0.28066 -0.27095 -0.27093 Alpha virt. eigenvalues -- -0.03212 -0.02431 -0.02429 0.10178 0.10179 Alpha virt. eigenvalues -- 0.14493 0.22071 0.29742 0.31956 0.31958 Alpha virt. eigenvalues -- 0.35250 0.35252 0.66128 1.04890 1.04899 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.811059 -0.002975 -0.000036 0.000004 -0.000036 -0.002975 2 H -0.002975 0.538156 -0.002975 -0.000028 0.000004 -0.000028 3 H -0.000036 -0.002975 0.811040 -0.002975 -0.000036 0.000004 4 H 0.000004 -0.000028 -0.002975 0.538187 -0.002975 -0.000028 5 H -0.000036 0.000004 -0.000036 -0.002975 0.811037 -0.002975 6 H -0.002975 -0.000028 0.000004 -0.000028 -0.002975 0.538159 7 N -0.041397 0.000996 -0.000078 0.000996 -0.041401 0.295705 8 N -0.041402 0.295709 -0.041402 0.000996 -0.000078 0.000996 9 N -0.000078 0.000996 -0.041404 0.295696 -0.041392 0.000997 10 Al 0.416285 -0.023624 0.000344 0.003348 0.000345 -0.023614 11 Al 0.000343 0.003349 0.000348 -0.023616 0.416272 -0.023633 12 Al 0.000345 -0.023624 0.416270 -0.023620 0.000343 0.003350 7 8 9 10 11 12 1 H -0.041397 -0.041402 -0.000078 0.416285 0.000343 0.000345 2 H 0.000996 0.295709 0.000996 -0.023624 0.003349 -0.023624 3 H -0.000078 -0.041402 -0.041404 0.000344 0.000348 0.416270 4 H 0.000996 0.000996 0.295696 0.003348 -0.023616 -0.023620 5 H -0.041401 -0.000078 -0.041392 0.000345 0.416272 0.000343 6 H 0.295705 0.000996 0.000997 -0.023614 -0.023633 0.003350 7 N 7.098762 -0.025140 -0.025142 0.292353 0.292385 -0.066411 8 N -0.025140 7.098792 -0.025134 0.292353 -0.066413 0.292364 9 N -0.025142 -0.025134 7.098788 -0.066405 0.292354 0.292361 10 Al 0.292353 0.292353 -0.066405 2.156945 -0.377576 -0.377540 11 Al 0.292385 -0.066413 0.292354 -0.377576 2.157095 -0.377566 12 Al -0.066411 0.292364 0.292361 -0.377540 -0.377566 2.157022 Mulliken atomic charges: 1 1 H -0.139136 2 H 0.214043 3 H -0.139100 4 H 0.214014 5 H -0.139107 6 H 0.214043 7 N -0.781629 8 N -0.781642 9 N -0.781635 10 Al 0.706787 11 Al 0.706657 12 Al 0.706707 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N -0.567586 8 N -0.567599 9 N -0.567622 10 Al 0.567650 11 Al 0.567550 12 Al 0.567606 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 488.9135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0009 Z= -4.5645 Tot= 4.5645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.0408 YY= -55.0414 ZZ= -53.3593 XY= 0.0004 XZ= 0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5603 YY= -0.5609 ZZ= 1.1212 XY= 0.0004 XZ= 0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.3589 YYY= -23.4444 ZZZ= 5.0949 XYY= 10.3595 XXY= 23.4509 XXZ= -8.1221 XZZ= 0.0002 YZZ= 0.0010 YYZ= -8.1222 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -533.9562 YYYY= -533.9418 ZZZZ= -130.1698 XXXY= 0.0013 XXXZ= 0.4778 YYYX= 0.0028 YYYZ= 1.0708 ZZZX= 0.0002 ZZZY= 0.0003 XXYY= -177.9820 XXZZ= -109.5957 YYZZ= -109.5928 XXYZ= -1.0717 YYXZ= -0.4724 ZZXY= -0.0007 N-N= 1.359139411556D+02 E-N=-6.682300043341D+02 KE= 1.688469350187D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1434. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.313800640 0.194753396 -0.228167044 2 1 0.038251639 0.033306896 -0.023266980 3 1 0.058345648 0.194755324 0.383601318 4 1 -0.012772099 0.048955236 -0.023486904 5 1 0.370709252 -0.015670199 -0.225461569 6 1 0.014972266 0.049009177 0.022103161 7 7 -0.007111256 -0.026481730 -0.276779573 8 7 -0.216520259 0.114626960 0.131757915 9 7 0.242637948 -0.026498858 0.133461089 10 13 -0.020321933 -0.196533986 0.057332035 11 13 -0.093945108 -0.173846020 0.057195882 12 13 -0.060445459 -0.196376196 -0.008289328 ------------------------------------------------------------------- Cartesian Forces: Max 0.383601318 RMS 0.161059426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.432358436 RMS 0.146521797 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.07371 0.07372 0.07512 0.08153 0.08153 Eigenvalues --- 0.08867 0.08950 0.08951 0.09278 0.11410 Eigenvalues --- 0.12162 0.12162 0.13684 0.13713 0.13713 Eigenvalues --- 0.18408 0.18408 0.23584 0.32284 0.32284 Eigenvalues --- 0.32284 0.57678 0.57678 0.57678 0.62214 Eigenvalues --- 0.62219 0.66065 0.68574 0.68579 0.68583 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.16326242D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.05952406 RMS(Int)= 0.00034224 Iteration 2 RMS(Cart)= 0.00029383 RMS(Int)= 0.00005918 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10327 0.43231 0.00000 0.12220 0.12220 2.22547 R2 2.10327 -0.04729 0.00000 -0.01635 -0.01635 2.08692 R3 2.10326 0.43233 0.00000 0.12221 0.12221 2.22548 R4 2.10326 -0.04729 0.00000 -0.01635 -0.01635 2.08692 R5 2.10326 0.43236 0.00000 0.12222 0.12222 2.22548 R6 2.10327 -0.04728 0.00000 -0.01635 -0.01635 2.08692 R7 2.88434 0.30405 0.00000 0.07971 0.07971 2.96405 R8 2.88428 0.30412 0.00000 0.07973 0.07973 2.96401 R9 2.88430 0.30414 0.00000 0.07973 0.07973 2.96403 R10 2.88434 0.30404 0.00000 0.07971 0.07971 2.96405 R11 2.88445 0.30403 0.00000 0.07971 0.07971 2.96417 R12 2.88434 0.30415 0.00000 0.07974 0.07974 2.96408 A1 1.88867 0.00234 0.00000 0.00177 0.00163 1.89030 A2 1.88867 0.00235 0.00000 0.00178 0.00163 1.89030 A3 1.94842 0.05999 0.00000 0.02330 0.02320 1.97162 A4 1.88868 0.00234 0.00000 0.00177 0.00163 1.89031 A5 1.88868 0.00232 0.00000 0.00176 0.00162 1.89030 A6 1.94841 0.06000 0.00000 0.02330 0.02321 1.97162 A7 1.88868 0.00231 0.00000 0.00176 0.00161 1.89030 A8 1.88868 0.00234 0.00000 0.00177 0.00163 1.89031 A9 1.94840 0.06001 0.00000 0.02330 0.02321 1.97161 A10 1.90076 0.02952 0.00000 0.01201 0.01202 1.91278 A11 1.90076 0.02947 0.00000 0.01199 0.01200 1.91276 A12 1.94844 -0.03061 0.00000 -0.01058 -0.01057 1.93786 A13 1.90078 0.02954 0.00000 0.01202 0.01203 1.91281 A14 1.90078 0.02946 0.00000 0.01199 0.01200 1.91278 A15 1.94836 -0.03059 0.00000 -0.01058 -0.01057 1.93779 A16 1.90076 0.02953 0.00000 0.01202 0.01203 1.91279 A17 1.90076 0.02951 0.00000 0.01201 0.01202 1.91278 A18 1.94843 -0.03061 0.00000 -0.01058 -0.01057 1.93785 D1 -1.16011 0.03485 0.00000 0.01514 0.01517 -1.14494 D2 3.02371 -0.00210 0.00000 -0.00108 -0.00103 3.02268 D3 3.04650 -0.00527 0.00000 -0.00205 -0.00210 3.04441 D4 0.94714 -0.04222 0.00000 -0.01827 -0.01830 0.92883 D5 1.16012 -0.03486 0.00000 -0.01514 -0.01517 1.14494 D6 -3.02371 0.00210 0.00000 0.00108 0.00104 -3.02267 D7 -3.04649 0.00525 0.00000 0.00205 0.00209 -3.04440 D8 -0.94713 0.04221 0.00000 0.01827 0.01830 -0.92883 D9 1.16018 -0.03485 0.00000 -0.01514 -0.01517 1.14501 D10 -3.02364 0.00212 0.00000 0.00109 0.00105 -3.02259 D11 -3.04643 0.00524 0.00000 0.00204 0.00209 -3.04434 D12 -0.94706 0.04221 0.00000 0.01827 0.01830 -0.92876 D13 -1.16018 0.03485 0.00000 0.01513 0.01517 -1.14501 D14 3.02363 -0.00216 0.00000 -0.00110 -0.00106 3.02257 D15 3.04642 -0.00525 0.00000 -0.00205 -0.00209 3.04433 D16 0.94705 -0.04226 0.00000 -0.01829 -0.01832 0.92873 D17 -1.16012 0.03486 0.00000 0.01514 0.01517 -1.14494 D18 3.02371 -0.00215 0.00000 -0.00110 -0.00106 3.02265 D19 3.04648 -0.00524 0.00000 -0.00204 -0.00209 3.04440 D20 0.94712 -0.04225 0.00000 -0.01828 -0.01832 0.92881 D21 1.16014 -0.03484 0.00000 -0.01513 -0.01517 1.14497 D22 -3.02368 0.00217 0.00000 0.00111 0.00107 -3.02261 D23 -3.04646 0.00524 0.00000 0.00205 0.00209 -3.04437 D24 -0.94709 0.04226 0.00000 0.01829 0.01832 -0.92877 Item Value Threshold Converged? Maximum Force 0.432358 0.000450 NO RMS Force 0.146522 0.000300 NO Maximum Displacement 0.203398 0.001800 NO RMS Displacement 0.059575 0.001200 NO Predicted change in Energy=-2.949073D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.091272 0.031843 -0.057796 2 1 0 -0.024105 0.016835 2.531027 3 1 0 2.243896 0.031860 3.781168 4 1 0 4.120971 -1.257172 2.547520 5 1 0 4.203783 -1.288436 -0.040756 6 1 0 1.867345 -1.257119 -1.157384 7 7 0 2.045054 -0.667197 -0.240867 8 7 0 0.917187 0.092486 1.958459 9 7 0 3.388838 -0.667206 1.968287 10 13 0 0.699219 -0.584440 0.560444 11 13 0 3.199134 -1.352898 0.570343 12 13 0 2.058390 -0.584424 2.794917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.589738 0.000000 3 H 4.493401 2.589770 0.000000 4 H 5.117834 4.336475 2.589768 0.000000 5 H 4.493432 5.117894 4.493489 2.589789 0.000000 6 H 2.589730 4.336464 5.117866 4.336489 2.589745 7 N 2.255230 3.526005 4.087173 3.525989 2.255237 8 N 2.255205 1.104349 2.255239 3.526018 4.087239 9 N 4.087157 3.526013 2.255243 1.104350 2.255286 10 Al 1.177668 2.183559 3.624765 4.013655 3.624779 11 Al 3.624754 4.013691 3.624835 2.183615 1.177675 12 Al 3.624749 2.183560 1.177671 2.183583 3.624829 6 7 8 9 10 6 H 0.000000 7 N 1.104351 0.000000 8 N 3.526005 2.585776 0.000000 9 N 3.526011 2.585753 2.585786 0.000000 10 Al 2.183563 1.568508 1.568498 3.036927 0.000000 11 Al 2.183546 1.568486 3.036986 1.568569 2.615378 12 Al 4.013689 3.036941 1.568507 1.568522 2.615381 11 12 11 Al 0.000000 12 Al 2.615450 0.000000 Stoichiometry Al3H6N3 Framework group C1[X(Al3H6N3)] Deg. of freedom 30 Full point group C1 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 -0.233306 2.583744 0.294037 2 1 0 -2.272020 1.051783 -0.157054 3 1 0 -2.120980 -1.493920 0.294047 4 1 0 0.225142 -2.493524 -0.156956 5 1 0 2.354303 -1.089839 0.293982 6 1 0 2.046873 1.441756 -0.156902 7 7 0 1.220512 0.859668 0.287949 8 7 0 -1.354790 0.627169 0.287896 9 7 0 0.134244 -1.486848 0.287937 10 13 0 -0.135789 1.503860 -0.165574 11 13 0 1.370329 -0.634319 -0.165599 12 13 0 -1.234522 -0.869535 -0.165567 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0671113 3.0669740 1.5917879 Standard basis: LANL2MB (5D, 7F) There are 33 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. 33 basis functions, 99 primitive gaussians, 33 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 132.4493187643 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1416. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 33 RedAO= T NBF= 33 NBsUse= 33 1.00D-06 NBFU= 33 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1933327. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -170.984678192 A.U. after 13 cycles Convg = 0.7863D-08 -V/T = 2.0160 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1416. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.239696232 0.143646910 -0.172499754 2 1 0.033355193 0.030926785 -0.020277211 3 1 0.042977109 0.143650885 0.292166882 4 1 -0.010082697 0.044241714 -0.020476296 5 1 0.280232002 -0.016188612 -0.170441399 6 1 0.013548044 0.044283633 0.018339304 7 7 -0.011012923 -0.038584016 -0.214162208 8 7 -0.175589244 0.072304255 0.106856900 9 7 0.185092251 -0.038558412 0.108188001 10 13 -0.026011639 -0.131328531 0.031891085 11 13 -0.052450108 -0.123150700 0.031949276 12 13 -0.040361756 -0.131243911 0.008465419 ------------------------------------------------------------------- Cartesian Forces: Max 0.292166882 RMS 0.121355648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.326621284 RMS 0.113931249 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.65D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41422. Iteration 1 RMS(Cart)= 0.08432454 RMS(Int)= 0.00067361 Iteration 2 RMS(Cart)= 0.00057388 RMS(Int)= 0.00019983 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00019983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22547 0.32662 0.17282 0.00000 0.17282 2.39829 R2 2.08692 -0.04106 -0.02312 0.00000 -0.02312 2.06380 R3 2.22548 0.32662 0.17283 0.00000 0.17283 2.39831 R4 2.08692 -0.04106 -0.02312 0.00000 -0.02312 2.06380 R5 2.22548 0.32662 0.17284 0.00000 0.17284 2.39833 R6 2.08692 -0.04106 -0.02312 0.00000 -0.02312 2.06381 R7 2.96405 0.24055 0.11273 0.00000 0.11273 3.07678 R8 2.96401 0.24056 0.11275 0.00000 0.11275 3.07676 R9 2.96403 0.24064 0.11276 0.00000 0.11276 3.07679 R10 2.96405 0.24055 0.11272 0.00000 0.11272 3.07677 R11 2.96417 0.24051 0.11273 0.00000 0.11273 3.07690 R12 2.96408 0.24055 0.11276 0.00000 0.11276 3.07684 A1 1.89030 0.00236 0.00230 0.00000 0.00181 1.89211 A2 1.89030 0.00236 0.00231 0.00000 0.00181 1.89212 A3 1.97162 0.05102 0.03281 0.00000 0.03248 2.00410 A4 1.89031 0.00236 0.00230 0.00000 0.00181 1.89211 A5 1.89030 0.00232 0.00229 0.00000 0.00180 1.89209 A6 1.97162 0.05106 0.03282 0.00000 0.03249 2.00411 A7 1.89030 0.00232 0.00228 0.00000 0.00179 1.89209 A8 1.89031 0.00233 0.00230 0.00000 0.00181 1.89212 A9 1.97161 0.05108 0.03283 0.00000 0.03249 2.00411 A10 1.91278 0.02589 0.01700 0.00000 0.01704 1.92982 A11 1.91276 0.02584 0.01698 0.00000 0.01701 1.92978 A12 1.93786 -0.02513 -0.01495 0.00000 -0.01493 1.92293 A13 1.91281 0.02587 0.01702 0.00000 0.01705 1.92987 A14 1.91278 0.02584 0.01697 0.00000 0.01701 1.92979 A15 1.93779 -0.02509 -0.01495 0.00000 -0.01493 1.92286 A16 1.91279 0.02588 0.01701 0.00000 0.01705 1.92984 A17 1.91278 0.02589 0.01700 0.00000 0.01703 1.92982 A18 1.93785 -0.02514 -0.01495 0.00000 -0.01493 1.92292 D1 -1.14494 0.03193 0.02146 0.00000 0.02157 -1.12337 D2 3.02268 -0.00135 -0.00146 0.00000 -0.00133 3.02134 D3 3.04441 -0.00458 -0.00296 0.00000 -0.00309 3.04131 D4 0.92883 -0.03787 -0.02588 0.00000 -0.02599 0.90284 D5 1.14494 -0.03195 -0.02146 0.00000 -0.02157 1.12337 D6 -3.02267 0.00134 0.00147 0.00000 0.00134 -3.02133 D7 -3.04440 0.00456 0.00296 0.00000 0.00309 -3.04132 D8 -0.92883 0.03785 0.02588 0.00000 0.02600 -0.90284 D9 1.14501 -0.03195 -0.02145 0.00000 -0.02157 1.12344 D10 -3.02259 0.00136 0.00148 0.00000 0.00135 -3.02124 D11 -3.04434 0.00454 0.00295 0.00000 0.00308 -3.04126 D12 -0.92876 0.03785 0.02588 0.00000 0.02600 -0.90276 D13 -1.14501 0.03195 0.02145 0.00000 0.02157 -1.12345 D14 3.02257 -0.00138 -0.00150 0.00000 -0.00137 3.02120 D15 3.04433 -0.00457 -0.00296 0.00000 -0.00309 3.04124 D16 0.92873 -0.03789 -0.02591 0.00000 -0.02602 0.90271 D17 -1.14494 0.03194 0.02146 0.00000 0.02157 -1.12337 D18 3.02265 -0.00136 -0.00149 0.00000 -0.00136 3.02129 D19 3.04440 -0.00455 -0.00295 0.00000 -0.00308 3.04132 D20 0.92881 -0.03785 -0.02590 0.00000 -0.02602 0.90279 D21 1.14497 -0.03192 -0.02145 0.00000 -0.02156 1.12341 D22 -3.02261 0.00140 0.00151 0.00000 0.00138 -3.02122 D23 -3.04437 0.00457 0.00295 0.00000 0.00308 -3.04129 D24 -0.92877 0.03788 0.02591 0.00000 0.02603 -0.90274 Item Value Threshold Converged? Maximum Force 0.326621 0.000450 NO RMS Force 0.113931 0.000300 NO Maximum Displacement 0.288936 0.001800 NO RMS Displacement 0.084422 0.001200 NO Predicted change in Energy=-2.825738D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.220883 0.077415 -0.139988 2 1 0 -0.057578 0.039245 2.551393 3 1 0 2.257301 0.077456 3.934066 4 1 0 4.161101 -1.257403 2.568161 5 1 0 4.337228 -1.323713 -0.121896 6 1 0 1.867459 -1.257316 -1.202539 7 7 0 2.038906 -0.687774 -0.286595 8 7 0 0.874180 0.096737 1.984618 9 7 0 3.426614 -0.687788 1.994761 10 13 0 0.631896 -0.585542 0.526290 11 13 0 3.254467 -1.391691 0.536681 12 13 0 2.057748 -0.585494 2.870409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.696602 0.000000 3 H 4.768576 2.696648 0.000000 4 H 5.321428 4.413482 2.696664 0.000000 5 H 4.768633 5.321508 4.768668 2.696631 0.000000 6 H 2.696607 4.413484 5.321494 4.413498 2.696657 7 N 2.390325 3.602496 4.295027 3.602474 2.390362 8 N 2.390290 1.092114 2.390344 3.602508 4.295087 9 N 4.294988 3.602500 2.390354 1.092117 2.390367 10 Al 1.269122 2.228627 3.833334 4.132302 3.833344 11 Al 3.833303 4.132347 3.833401 2.228660 1.269139 12 Al 3.833288 2.228603 1.269130 2.228656 3.833391 6 7 8 9 10 6 H 0.000000 7 N 1.092119 0.000000 8 N 3.602503 2.670290 0.000000 9 N 3.602507 2.670266 2.670300 0.000000 10 Al 2.228619 1.628161 1.628167 3.158689 0.000000 11 Al 2.228617 1.628150 3.158751 1.628224 2.743696 12 Al 4.132367 3.158716 1.628158 1.628195 2.743711 11 12 11 Al 0.000000 12 Al 2.743789 0.000000 Stoichiometry Al3H6N3 Framework group C1[X(Al3H6N3)] Deg. of freedom 30 Full point group C1 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 -0.098903 2.751345 0.325325 2 1 0 -2.251071 1.193986 -0.137782 3 1 0 -2.333352 -1.461322 0.325340 4 1 0 0.091524 -2.546479 -0.137705 5 1 0 2.432241 -1.290087 0.325269 6 1 0 2.159565 1.352518 -0.137596 7 7 0 1.306586 0.818281 0.286364 8 7 0 -1.361982 0.722405 0.286302 9 7 0 0.055366 -1.540695 0.286337 10 13 0 -0.056882 1.583042 -0.168612 11 13 0 1.399458 -0.742240 -0.168632 12 13 0 -1.342560 -0.840794 -0.168592 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8254391 2.8252941 1.4626805 Standard basis: LANL2MB (5D, 7F) There are 33 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. 33 basis functions, 99 primitive gaussians, 33 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 127.9072449516 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1413. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 33 RedAO= T NBF= 33 NBsUse= 33 1.00D-06 NBFU= 33 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1933327. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -171.279514082 A.U. after 13 cycles Convg = 0.6904D-08 -V/T = 2.0221 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1413. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.159953081 0.089545814 -0.112942308 2 1 0.025886596 0.027775834 -0.015726688 3 1 0.026740161 0.089545964 0.193946514 4 1 -0.005729125 0.037455592 -0.015877324 5 1 0.183408012 -0.016008138 -0.111565929 6 1 0.011489445 0.037483246 0.012351847 7 7 -0.014360555 -0.048475847 -0.142891534 8 7 -0.127309080 0.027610434 0.077430084 9 7 0.120242629 -0.048491563 0.078389759 10 13 -0.024313739 -0.064655637 0.009830493 11 13 -0.016262670 -0.067109629 0.009991900 12 13 -0.019838593 -0.064676071 0.017063186 ------------------------------------------------------------------- Cartesian Forces: Max 0.193946514 RMS 0.079514895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.213548120 RMS 0.077646994 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00001. Iteration 1 RMS(Cart)= 0.08452133 RMS(Int)= 0.00065440 Iteration 2 RMS(Cart)= 0.00055750 RMS(Int)= 0.00023009 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00023009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39829 0.21355 0.17283 0.00000 0.17283 2.57112 R2 2.06380 -0.03171 -0.02312 0.00000 -0.02312 2.04068 R3 2.39831 0.21353 0.17284 0.00000 0.17284 2.57114 R4 2.06380 -0.03173 -0.02312 0.00000 -0.02312 2.04068 R5 2.39833 0.21351 0.17285 0.00000 0.17285 2.57117 R6 2.06381 -0.03171 -0.02312 0.00000 -0.02312 2.04069 R7 3.07678 0.16667 0.11273 0.00000 0.11273 3.18951 R8 3.07676 0.16670 0.11275 0.00000 0.11275 3.18951 R9 3.07679 0.16671 0.11276 0.00000 0.11276 3.18955 R10 3.07677 0.16670 0.11273 0.00000 0.11272 3.18950 R11 3.07690 0.16660 0.11273 0.00000 0.11273 3.18963 R12 3.07684 0.16659 0.11277 0.00000 0.11277 3.18961 A1 1.89211 0.00261 0.00181 0.00000 0.00124 1.89335 A2 1.89212 0.00259 0.00181 0.00000 0.00125 1.89336 A3 2.00410 0.03906 0.03248 0.00000 0.03207 2.03617 A4 1.89211 0.00260 0.00181 0.00000 0.00124 1.89336 A5 1.89209 0.00257 0.00180 0.00000 0.00123 1.89332 A6 2.00411 0.03910 0.03249 0.00000 0.03208 2.03619 A7 1.89209 0.00259 0.00179 0.00000 0.00123 1.89331 A8 1.89212 0.00257 0.00181 0.00000 0.00124 1.89336 A9 2.00411 0.03909 0.03249 0.00000 0.03208 2.03619 A10 1.92982 0.02093 0.01704 0.00000 0.01708 1.94690 A11 1.92978 0.02092 0.01701 0.00000 0.01705 1.94682 A12 1.92293 -0.01784 -0.01493 0.00000 -0.01494 1.90799 A13 1.92987 0.02089 0.01705 0.00000 0.01709 1.94695 A14 1.92979 0.02089 0.01701 0.00000 0.01705 1.94684 A15 1.92286 -0.01777 -0.01493 0.00000 -0.01493 1.90793 A16 1.92984 0.02090 0.01705 0.00000 0.01708 1.94693 A17 1.92982 0.02092 0.01704 0.00000 0.01707 1.94689 A18 1.92292 -0.01781 -0.01493 0.00000 -0.01494 1.90798 D1 -1.12337 0.02799 0.02157 0.00000 0.02169 -1.10167 D2 3.02134 -0.00046 -0.00133 0.00000 -0.00119 3.02015 D3 3.04131 -0.00355 -0.00309 0.00000 -0.00324 3.03808 D4 0.90284 -0.03199 -0.02600 0.00000 -0.02612 0.87671 D5 1.12337 -0.02800 -0.02157 0.00000 -0.02170 1.10167 D6 -3.02133 0.00042 0.00134 0.00000 0.00120 -3.02013 D7 -3.04132 0.00354 0.00309 0.00000 0.00323 -3.03809 D8 -0.90284 0.03197 0.02600 0.00000 0.02613 -0.87671 D9 1.12344 -0.02800 -0.02157 0.00000 -0.02169 1.10175 D10 -3.02124 0.00045 0.00135 0.00000 0.00121 -3.02003 D11 -3.04126 0.00353 0.00308 0.00000 0.00322 -3.03804 D12 -0.90276 0.03198 0.02600 0.00000 0.02613 -0.87663 D13 -1.12345 0.02800 0.02157 0.00000 0.02169 -1.10176 D14 3.02120 -0.00044 -0.00137 0.00000 -0.00123 3.01997 D15 3.04124 -0.00354 -0.00309 0.00000 -0.00323 3.03801 D16 0.90271 -0.03198 -0.02602 0.00000 -0.02615 0.87656 D17 -1.12337 0.02798 0.02157 0.00000 0.02170 -1.10168 D18 3.02129 -0.00045 -0.00136 0.00000 -0.00123 3.02006 D19 3.04132 -0.00354 -0.00308 0.00000 -0.00322 3.03809 D20 0.90279 -0.03197 -0.02602 0.00000 -0.02615 0.87665 D21 1.12341 -0.02797 -0.02156 0.00000 -0.02169 1.10173 D22 -3.02122 0.00046 0.00138 0.00000 0.00125 -3.01998 D23 -3.04129 0.00356 0.00308 0.00000 0.00323 -3.03807 D24 -0.90274 0.03199 0.02603 0.00000 0.02616 -0.87658 Item Value Threshold Converged? Maximum Force 0.213548 0.000450 NO RMS Force 0.077647 0.000300 NO Maximum Displacement 0.290441 0.001800 NO RMS Displacement 0.084614 0.001200 NO Predicted change in Energy=-1.847449D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.351127 0.123530 -0.222690 2 1 0 -0.090337 0.060072 2.571324 3 1 0 2.270872 0.123595 4.087761 4 1 0 4.199754 -1.258544 2.588358 5 1 0 4.471507 -1.358897 -0.203537 6 1 0 1.867286 -1.258421 -1.246179 7 7 0 2.032687 -0.708570 -0.331596 8 7 0 0.831615 0.100425 2.010508 9 7 0 3.463710 -0.708588 2.020962 10 13 0 0.564410 -0.585473 0.491646 11 13 0 3.310597 -1.429607 0.502534 12 13 0 2.057465 -0.585391 2.946269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.806876 0.000000 3 H 5.045281 2.806941 0.000000 4 H 5.524730 4.488197 2.806974 0.000000 5 H 5.045370 5.524830 5.045376 2.806884 0.000000 6 H 2.806898 4.488212 5.524832 4.488216 2.806984 7 N 2.527216 3.677634 4.503326 3.677605 2.527284 8 N 2.527169 1.079879 2.527247 3.677644 4.503379 9 N 4.503264 3.677634 2.527261 1.079884 2.527242 10 Al 1.360577 2.273869 4.043121 4.250288 4.043126 11 Al 4.043069 4.250340 4.043182 2.273879 1.360605 12 Al 4.043042 2.273820 1.360591 2.273904 4.043166 6 7 8 9 10 6 H 0.000000 7 N 1.079887 0.000000 8 N 3.677647 2.753634 0.000000 9 N 3.677649 2.753608 2.753641 0.000000 10 Al 2.273848 1.687815 1.687837 3.280230 0.000000 11 Al 2.273862 1.687815 3.280295 1.687880 2.873017 12 Al 4.250384 3.280273 1.687809 1.687868 2.873045 11 12 11 Al 0.000000 12 Al 2.873132 0.000000 Stoichiometry Al3H6N3 Framework group C1[X(Al3H6N3)] Deg. of freedom 30 Full point group C1 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 0.018664 2.912811 0.356505 2 1 0 -2.235731 1.310010 -0.120242 3 1 0 -2.531995 -1.440234 0.356523 4 1 0 -0.016618 -2.591202 -0.120186 5 1 0 2.513276 -1.472695 0.356447 6 1 0 2.252389 1.281225 -0.120021 7 7 0 1.381880 0.786031 0.283899 8 7 0 -1.371697 0.803736 0.283826 9 7 0 -0.010209 -1.589774 0.283855 10 13 0 0.010671 1.658695 -0.171034 11 13 0 1.431208 -0.838564 -0.171049 12 13 0 -1.441864 -0.820121 -0.171001 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6105603 2.6104081 1.3482051 Standard basis: LANL2MB (5D, 7F) There are 33 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. 33 basis functions, 99 primitive gaussians, 33 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 123.7387050834 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1395. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 33 RedAO= T NBF= 33 NBsUse= 33 1.00D-06 NBFU= 33 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1933327. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -171.476142746 A.U. after 13 cycles Convg = 0.5950D-08 -V/T = 2.0272 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1395. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.102766284 0.051574321 -0.070513295 2 1 0.017733933 0.024907897 -0.010774061 3 1 0.015356511 0.051570674 0.123663543 4 1 -0.000643786 0.030509537 -0.010867512 5 1 0.114476490 -0.015209591 -0.069634951 6 1 0.009380447 0.030532490 0.005536919 7 7 -0.015606941 -0.051945154 -0.087528288 8 7 -0.087924732 -0.003250814 0.053474891 9 7 0.070501125 -0.051968975 0.054093013 10 13 -0.015877547 -0.020426857 -0.001061899 11 13 0.001649800 -0.025810883 -0.000911796 12 13 -0.006279015 -0.020482644 0.014523435 ------------------------------------------------------------------- Cartesian Forces: Max 0.123663543 RMS 0.050422862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.133044372 RMS 0.050442158 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00002. Iteration 1 RMS(Cart)= 0.08470820 RMS(Int)= 0.00062619 Iteration 2 RMS(Cart)= 0.00054253 RMS(Int)= 0.00022576 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00022576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57112 0.13304 0.17283 0.00000 0.17283 2.74395 R2 2.04068 -0.02166 -0.02312 0.00000 -0.02312 2.01755 R3 2.57114 0.13303 0.17284 0.00000 0.17284 2.74398 R4 2.04068 -0.02169 -0.02312 0.00000 -0.02312 2.01757 R5 2.57117 0.13302 0.17285 0.00000 0.17285 2.74402 R6 2.04069 -0.02167 -0.02312 0.00000 -0.02312 2.01757 R7 3.18951 0.10855 0.11273 0.00000 0.11273 3.30224 R8 3.18951 0.10852 0.11275 0.00000 0.11275 3.30226 R9 3.18955 0.10852 0.11276 0.00000 0.11276 3.30231 R10 3.18950 0.10853 0.11273 0.00000 0.11273 3.30222 R11 3.18963 0.10843 0.11273 0.00000 0.11273 3.30236 R12 3.18961 0.10844 0.11277 0.00000 0.11277 3.30237 A1 1.89335 0.00302 0.00124 0.00000 0.00069 1.89404 A2 1.89336 0.00299 0.00125 0.00000 0.00070 1.89406 A3 2.03617 0.02825 0.03207 0.00000 0.03165 2.06782 A4 1.89336 0.00302 0.00124 0.00000 0.00069 1.89405 A5 1.89332 0.00300 0.00123 0.00000 0.00068 1.89400 A6 2.03619 0.02824 0.03208 0.00000 0.03166 2.06785 A7 1.89331 0.00300 0.00123 0.00000 0.00067 1.89399 A8 1.89336 0.00300 0.00124 0.00000 0.00069 1.89405 A9 2.03619 0.02826 0.03208 0.00000 0.03166 2.06785 A10 1.94690 0.01636 0.01708 0.00000 0.01710 1.96400 A11 1.94682 0.01637 0.01705 0.00000 0.01707 1.96389 A12 1.90799 -0.01123 -0.01494 0.00000 -0.01497 1.89303 A13 1.94695 0.01633 0.01709 0.00000 0.01711 1.96407 A14 1.94684 0.01634 0.01705 0.00000 0.01707 1.96391 A15 1.90793 -0.01118 -0.01493 0.00000 -0.01496 1.89297 A16 1.94693 0.01633 0.01709 0.00000 0.01711 1.96404 A17 1.94689 0.01633 0.01707 0.00000 0.01709 1.96398 A18 1.90798 -0.01118 -0.01494 0.00000 -0.01497 1.89301 D1 -1.10167 0.02436 0.02169 0.00000 0.02181 -1.07986 D2 3.02015 0.00022 -0.00119 0.00000 -0.00107 3.01908 D3 3.03808 -0.00246 -0.00324 0.00000 -0.00337 3.03471 D4 0.87671 -0.02660 -0.02613 0.00000 -0.02625 0.85046 D5 1.10167 -0.02436 -0.02170 0.00000 -0.02182 1.07986 D6 -3.02013 -0.00024 0.00120 0.00000 0.00107 -3.01906 D7 -3.03809 0.00247 0.00323 0.00000 0.00336 -3.03473 D8 -0.87671 0.02659 0.02613 0.00000 0.02625 -0.85046 D9 1.10175 -0.02436 -0.02169 0.00000 -0.02181 1.07994 D10 -3.02003 -0.00022 0.00121 0.00000 0.00109 -3.01894 D11 -3.03804 0.00247 0.00322 0.00000 0.00336 -3.03468 D12 -0.87663 0.02660 0.02613 0.00000 0.02626 -0.85037 D13 -1.10176 0.02436 0.02169 0.00000 0.02181 -1.07995 D14 3.01997 0.00025 -0.00123 0.00000 -0.00111 3.01887 D15 3.03801 -0.00247 -0.00323 0.00000 -0.00336 3.03465 D16 0.87656 -0.02658 -0.02615 0.00000 -0.02628 0.85028 D17 -1.10168 0.02434 0.02170 0.00000 0.02182 -1.07986 D18 3.02006 0.00022 -0.00123 0.00000 -0.00110 3.01896 D19 3.03809 -0.00248 -0.00322 0.00000 -0.00336 3.03474 D20 0.87665 -0.02660 -0.02615 0.00000 -0.02627 0.85037 D21 1.10173 -0.02434 -0.02169 0.00000 -0.02181 1.07992 D22 -3.01998 -0.00023 0.00125 0.00000 0.00112 -3.01886 D23 -3.03807 0.00248 0.00323 0.00000 0.00336 -3.03471 D24 -0.87658 0.02659 0.02616 0.00000 0.02628 -0.85030 Item Value Threshold Converged? Maximum Force 0.133044 0.000450 NO RMS Force 0.050442 0.000300 NO Maximum Displacement 0.291944 0.001800 NO RMS Displacement 0.084796 0.001200 NO Predicted change in Energy=-1.137176D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.482018 0.170089 -0.305872 2 1 0 -0.122386 0.079377 2.590823 3 1 0 2.284576 0.170177 4.242251 4 1 0 4.236968 -1.260545 2.608115 5 1 0 4.606573 -1.394079 -0.285653 6 1 0 1.866843 -1.260385 -1.288340 7 7 0 2.026410 -0.729547 -0.375853 8 7 0 0.789521 0.103575 2.036112 9 7 0 3.500117 -0.729570 2.046872 10 13 0 0.496819 -0.584232 0.456544 11 13 0 3.367475 -1.466613 0.467930 12 13 0 2.057541 -0.584115 3.022433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.920344 0.000000 3 H 5.323483 2.920432 0.000000 4 H 5.727728 4.560664 2.920479 0.000000 5 H 5.323607 5.727848 5.323578 2.920331 0.000000 6 H 2.920385 4.560691 5.727866 4.560685 2.920509 7 N 2.665793 3.751379 4.712009 3.751345 2.665892 8 N 2.665732 1.067644 2.665835 3.751386 4.712053 9 N 4.711920 3.751373 2.665853 1.067650 2.665801 10 Al 1.452034 2.319253 4.254031 4.367536 4.254032 11 Al 4.253958 4.367595 4.254085 2.319239 1.452072 12 Al 4.253916 2.319179 1.452052 2.319293 4.254062 6 7 8 9 10 6 H 0.000000 7 N 1.067654 0.000000 8 N 3.751398 2.835764 0.000000 9 N 3.751398 2.835737 2.835767 0.000000 10 Al 2.319218 1.747470 1.747508 3.401479 0.000000 11 Al 2.319248 1.747481 3.401548 1.747536 3.003230 12 Al 4.367663 3.401539 1.747462 1.747542 3.003271 11 12 11 Al 0.000000 12 Al 3.003367 0.000000 Stoichiometry Al3H6N3 Framework group C1[X(Al3H6N3)] Deg. of freedom 30 Full point group C1 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 0.125088 3.070938 0.387459 2 1 0 -2.224833 1.408301 -0.104394 3 1 0 -2.722176 -1.427124 0.387479 4 1 0 -0.107180 -2.630907 -0.104358 5 1 0 2.596983 -1.643988 0.387398 6 1 0 2.332078 1.222646 -0.104136 7 7 0 1.450027 0.760187 0.280575 8 7 0 -1.383385 0.875672 0.280489 9 7 0 -0.066662 -1.635864 0.280513 10 13 0 0.070633 1.732470 -0.172845 11 13 0 1.465129 -0.927374 -0.172855 12 13 0 -1.535748 -0.805083 -0.172798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4187966 2.4186383 1.2463195 Standard basis: LANL2MB (5D, 7F) There are 33 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. 33 basis functions, 99 primitive gaussians, 33 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 119.9010261535 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1374. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 33 RedAO= T NBF= 33 NBsUse= 33 1.00D-06 NBFU= 33 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1933765. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -171.598860512 A.U. after 14 cycles Convg = 0.1307D-08 -V/T = 2.0313 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1374. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.061673859 0.024960098 -0.040253785 2 1 0.008854923 0.022339664 -0.005383981 3 1 0.007378197 0.024956605 0.073268585 4 1 0.005216624 0.023401262 -0.005413185 5 1 0.065319647 -0.014083774 -0.039735344 6 1 0.007222073 0.023420680 -0.002164547 7 7 -0.015333394 -0.050696924 -0.044163604 8 7 -0.055272874 -0.023824077 0.033638523 9 7 0.032087778 -0.050701608 0.033966723 10 13 -0.004890909 0.008141038 -0.005266871 11 13 0.008597876 0.003987379 -0.005195124 12 13 0.002493920 0.008099658 0.006702609 ------------------------------------------------------------------- Cartesian Forces: Max 0.073268585 RMS 0.030987418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075672507 RMS 0.030171597 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00002. Iteration 1 RMS(Cart)= 0.08488431 RMS(Int)= 0.00059981 Iteration 2 RMS(Cart)= 0.00052936 RMS(Int)= 0.00022157 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00022157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74395 0.07567 0.17283 0.00000 0.17283 2.91678 R2 2.01755 -0.01086 -0.02312 0.00000 -0.02312 1.99443 R3 2.74398 0.07567 0.17284 0.00000 0.17284 2.91682 R4 2.01757 -0.01089 -0.02312 0.00000 -0.02312 1.99445 R5 2.74402 0.07566 0.17285 0.00000 0.17285 2.91687 R6 2.01757 -0.01087 -0.02312 0.00000 -0.02312 1.99446 R7 3.30224 0.06328 0.11273 0.00000 0.11273 3.41497 R8 3.30226 0.06319 0.11275 0.00000 0.11275 3.41501 R9 3.30231 0.06323 0.11276 0.00000 0.11276 3.41508 R10 3.30222 0.06322 0.11273 0.00000 0.11273 3.41495 R11 3.30236 0.06316 0.11274 0.00000 0.11274 3.41510 R12 3.30237 0.06318 0.11277 0.00000 0.11277 3.41514 A1 1.89404 0.00352 0.00069 0.00000 0.00015 1.89419 A2 1.89406 0.00349 0.00070 0.00000 0.00016 1.89422 A3 2.06782 0.01880 0.03165 0.00000 0.03121 2.09903 A4 1.89405 0.00351 0.00069 0.00000 0.00015 1.89420 A5 1.89400 0.00351 0.00068 0.00000 0.00014 1.89414 A6 2.06785 0.01878 0.03166 0.00000 0.03122 2.09907 A7 1.89399 0.00349 0.00067 0.00000 0.00014 1.89413 A8 1.89405 0.00350 0.00069 0.00000 0.00015 1.89421 A9 2.06785 0.01882 0.03166 0.00000 0.03122 2.09907 A10 1.96400 0.01228 0.01710 0.00000 0.01712 1.98112 A11 1.96389 0.01229 0.01707 0.00000 0.01709 1.98098 A12 1.89303 -0.00548 -0.01497 0.00000 -0.01502 1.87801 A13 1.96407 0.01226 0.01711 0.00000 0.01713 1.98120 A14 1.96391 0.01228 0.01707 0.00000 0.01709 1.98100 A15 1.89297 -0.00545 -0.01496 0.00000 -0.01502 1.87795 A16 1.96404 0.01227 0.01711 0.00000 0.01713 1.98117 A17 1.96398 0.01227 0.01710 0.00000 0.01711 1.98109 A18 1.89301 -0.00545 -0.01497 0.00000 -0.01503 1.87798 D1 -1.07986 0.02107 0.02181 0.00000 0.02193 -1.05793 D2 3.01908 0.00068 -0.00107 0.00000 -0.00096 3.01812 D3 3.03471 -0.00141 -0.00337 0.00000 -0.00349 3.03122 D4 0.85046 -0.02180 -0.02625 0.00000 -0.02637 0.82409 D5 1.07986 -0.02106 -0.02182 0.00000 -0.02193 1.05793 D6 -3.01906 -0.00069 0.00107 0.00000 0.00096 -3.01810 D7 -3.03473 0.00143 0.00336 0.00000 0.00348 -3.03124 D8 -0.85046 0.02180 0.02625 0.00000 0.02638 -0.82408 D9 1.07994 -0.02107 -0.02181 0.00000 -0.02192 1.05802 D10 -3.01894 -0.00069 0.00109 0.00000 0.00098 -3.01796 D11 -3.03468 0.00142 0.00336 0.00000 0.00348 -3.03120 D12 -0.85037 0.02180 0.02626 0.00000 0.02638 -0.82399 D13 -1.07995 0.02106 0.02181 0.00000 0.02192 -1.05802 D14 3.01887 0.00070 -0.00111 0.00000 -0.00099 3.01787 D15 3.03465 -0.00142 -0.00336 0.00000 -0.00348 3.03117 D16 0.85028 -0.02179 -0.02628 0.00000 -0.02640 0.82388 D17 -1.07986 0.02104 0.02182 0.00000 0.02193 -1.05793 D18 3.01896 0.00068 -0.00110 0.00000 -0.00099 3.01797 D19 3.03474 -0.00144 -0.00336 0.00000 -0.00348 3.03126 D20 0.85037 -0.02180 -0.02627 0.00000 -0.02639 0.82398 D21 1.07992 -0.02105 -0.02181 0.00000 -0.02192 1.05800 D22 -3.01886 -0.00069 0.00112 0.00000 0.00101 -3.01785 D23 -3.03471 0.00142 0.00336 0.00000 0.00348 -3.03123 D24 -0.85030 0.02179 0.02628 0.00000 0.02641 -0.82390 Item Value Threshold Converged? Maximum Force 0.075673 0.000450 NO RMS Force 0.030172 0.000300 NO Maximum Displacement 0.293447 0.001800 NO RMS Displacement 0.084966 0.001200 NO Predicted change in Energy=-6.031311D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.613571 0.216987 -0.389508 2 1 0 -0.153722 0.097225 2.609887 3 1 0 2.298383 0.217098 4.397536 4 1 0 4.272777 -1.263354 2.627429 5 1 0 4.742382 -1.429353 -0.368216 6 1 0 1.866146 -1.263157 -1.329052 7 7 0 2.020087 -0.750663 -0.419346 8 7 0 0.747930 0.106214 2.061409 9 7 0 3.535821 -0.750692 2.072470 10 13 0 0.429177 -0.581823 0.421012 11 13 0 3.425053 -1.502681 0.432900 12 13 0 2.057975 -0.581670 3.098839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.036804 0.000000 3 H 5.603149 3.036919 0.000000 4 H 5.930407 4.630915 3.036980 0.000000 5 H 5.603314 5.930546 5.603242 3.036770 0.000000 6 H 3.036868 4.630956 5.930582 4.630941 3.037032 7 N 2.805957 3.823691 4.921012 3.823651 2.806087 8 N 2.805878 1.055408 2.806010 3.823695 4.921045 9 N 4.920895 3.823678 2.806030 1.055417 2.805943 10 Al 1.543492 2.364752 4.465977 4.483974 4.465974 11 Al 4.465882 4.484039 4.466024 2.364714 1.543541 12 Al 4.465824 2.364652 1.543516 2.364797 4.465991 6 7 8 9 10 6 H 0.000000 7 N 1.055421 0.000000 8 N 3.823717 2.916636 0.000000 9 N 3.823714 2.916608 2.916633 0.000000 10 Al 2.364703 1.807125 1.807180 3.522367 0.000000 11 Al 2.364749 1.807148 3.522438 1.807194 3.134229 12 Al 4.484133 3.522445 1.807115 1.807216 3.134285 11 12 11 Al 0.000000 12 Al 3.134389 0.000000 Stoichiometry Al3H6N3 Framework group C1[X(Al3H6N3)] Deg. of freedom 30 Full point group C1 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 0.223983 3.227180 0.418065 2 1 0 -2.217305 1.493984 -0.090191 3 1 0 -2.906962 -1.419589 0.418085 4 1 0 -0.185140 -2.667227 -0.090177 5 1 0 2.682814 -1.807826 0.418000 6 1 0 2.402533 1.173289 -0.089895 7 7 0 1.513122 0.738918 0.276415 8 7 0 -1.396508 0.940946 0.276316 9 7 0 -0.116628 -1.679866 0.276333 10 13 0 0.125379 1.805195 -0.174053 11 13 0 1.500748 -1.011141 -0.174058 12 13 0 -1.626114 -0.794038 -0.173992 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2470629 2.2468994 1.1553164 Standard basis: LANL2MB (5D, 7F) There are 33 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. 33 basis functions, 99 primitive gaussians, 33 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 116.3582090664 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1365. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 33 RedAO= T NBF= 33 NBsUse= 33 1.00D-06 NBFU= 33 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1933765. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -171.665901741 A.U. after 14 cycles Convg = 0.2149D-08 -V/T = 2.0347 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1365. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.031887929 0.006248980 -0.018520792 2 1 -0.000794870 0.020081743 0.000478775 3 1 0.001774255 0.006247870 0.036826832 4 1 0.011887010 0.016128074 0.000517690 5 1 0.030011346 -0.012784095 -0.018261264 6 1 0.005018454 0.016144745 -0.010805449 7 7 -0.014013839 -0.046019399 -0.009616684 8 7 -0.027607950 -0.036894190 0.016792695 9 7 0.002011853 -0.046008282 0.016929648 10 13 0.006132743 0.025969256 -0.005760772 11 13 0.009463485 0.024926680 -0.005770891 12 13 0.008005442 0.025958618 -0.002809787 ------------------------------------------------------------------- Cartesian Forces: Max 0.046019399 RMS 0.020315563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034498098 RMS 0.015571031 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.773 Quartic linear search produced a step of 1.00001. Iteration 1 RMS(Cart)= 0.08504897 RMS(Int)= 0.00057512 Iteration 2 RMS(Cart)= 0.00051819 RMS(Int)= 0.00021746 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00021746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91678 0.03450 0.17283 0.00000 0.17283 3.08961 R2 1.99443 0.00076 -0.02312 0.00000 -0.02312 1.97131 R3 2.91682 0.03449 0.17284 0.00000 0.17284 3.08966 R4 1.99445 0.00073 -0.02312 0.00000 -0.02312 1.97133 R5 2.91687 0.03449 0.17285 0.00000 0.17285 3.08972 R6 1.99446 0.00074 -0.02312 0.00000 -0.02312 1.97134 R7 3.41497 0.02832 0.11273 0.00000 0.11273 3.52771 R8 3.41501 0.02821 0.11276 0.00000 0.11276 3.52777 R9 3.41508 0.02828 0.11277 0.00000 0.11277 3.52784 R10 3.41495 0.02828 0.11273 0.00000 0.11273 3.52768 R11 3.41510 0.02824 0.11274 0.00000 0.11274 3.52784 R12 3.41514 0.02825 0.11277 0.00000 0.11277 3.52791 A1 1.89419 0.00403 0.00015 0.00000 -0.00037 1.89382 A2 1.89422 0.00400 0.00016 0.00000 -0.00036 1.89386 A3 2.09903 0.01078 0.03121 0.00000 0.03076 2.12978 A4 1.89420 0.00401 0.00015 0.00000 -0.00037 1.89383 A5 1.89414 0.00401 0.00014 0.00000 -0.00038 1.89376 A6 2.09907 0.01079 0.03122 0.00000 0.03077 2.12984 A7 1.89413 0.00400 0.00014 0.00000 -0.00039 1.89374 A8 1.89421 0.00401 0.00015 0.00000 -0.00037 1.89384 A9 2.09907 0.01081 0.03122 0.00000 0.03077 2.12985 A10 1.98112 0.00871 0.01712 0.00000 0.01713 1.99825 A11 1.98098 0.00874 0.01709 0.00000 0.01710 1.99808 A12 1.87801 -0.00064 -0.01502 0.00000 -0.01510 1.86291 A13 1.98120 0.00869 0.01713 0.00000 0.01714 1.99834 A14 1.98100 0.00872 0.01709 0.00000 0.01710 1.99809 A15 1.87795 -0.00062 -0.01502 0.00000 -0.01509 1.86286 A16 1.98117 0.00873 0.01713 0.00000 0.01714 1.99830 A17 1.98109 0.00872 0.01711 0.00000 0.01712 1.99821 A18 1.87798 -0.00065 -0.01503 0.00000 -0.01510 1.86288 D1 -1.05793 0.01809 0.02193 0.00000 0.02203 -1.03590 D2 3.01812 0.00096 -0.00096 0.00000 -0.00086 3.01726 D3 3.03122 -0.00045 -0.00349 0.00000 -0.00360 3.02762 D4 0.82409 -0.01759 -0.02637 0.00000 -0.02649 0.79760 D5 1.05793 -0.01808 -0.02193 0.00000 -0.02204 1.03589 D6 -3.01810 -0.00096 0.00096 0.00000 0.00086 -3.01723 D7 -3.03124 0.00047 0.00348 0.00000 0.00359 -3.02765 D8 -0.82408 0.01759 0.02638 0.00000 0.02649 -0.79759 D9 1.05802 -0.01810 -0.02192 0.00000 -0.02203 1.03598 D10 -3.01796 -0.00098 0.00098 0.00000 0.00088 -3.01708 D11 -3.03120 0.00045 0.00348 0.00000 0.00359 -3.02761 D12 -0.82399 0.01757 0.02638 0.00000 0.02650 -0.79749 D13 -1.05802 0.01809 0.02192 0.00000 0.02203 -1.03599 D14 3.01787 0.00097 -0.00099 0.00000 -0.00089 3.01698 D15 3.03117 -0.00046 -0.00348 0.00000 -0.00359 3.02757 D16 0.82388 -0.01758 -0.02640 0.00000 -0.02652 0.79736 D17 -1.05793 0.01807 0.02193 0.00000 0.02204 -1.03590 D18 3.01797 0.00097 -0.00099 0.00000 -0.00089 3.01708 D19 3.03126 -0.00048 -0.00348 0.00000 -0.00359 3.02767 D20 0.82398 -0.01758 -0.02640 0.00000 -0.02651 0.79747 D21 1.05800 -0.01808 -0.02192 0.00000 -0.02203 1.03598 D22 -3.01785 -0.00095 0.00101 0.00000 0.00091 -3.01694 D23 -3.03123 0.00046 0.00348 0.00000 0.00359 -3.02764 D24 -0.82390 0.01759 0.02641 0.00000 0.02652 -0.79737 Item Value Threshold Converged? Maximum Force 0.034498 0.000450 NO RMS Force 0.015571 0.000300 NO Maximum Displacement 0.294954 0.001800 NO RMS Displacement 0.085125 0.001200 NO Predicted change in Energy=-1.995712D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.745803 0.264121 -0.473570 2 1 0 -0.184341 0.113677 2.628515 3 1 0 2.312260 0.264254 4.553619 4 1 0 4.307212 -1.266913 2.646298 5 1 0 4.878888 -1.464814 -0.451196 6 1 0 1.865212 -1.266680 -1.368341 7 7 0 2.013731 -0.771875 -0.462056 8 7 0 0.706877 0.108372 2.086379 9 7 0 3.570813 -0.771911 2.097736 10 13 0 0.361536 -0.578252 0.385077 11 13 0 3.483287 -1.537788 0.397469 12 13 0 2.058767 -0.578060 3.175429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.156074 0.000000 3 H 5.884248 3.156219 0.000000 4 H 6.132748 4.698978 3.156292 0.000000 5 H 5.884460 6.132907 5.884338 3.156018 0.000000 6 H 3.156163 4.699033 6.132962 4.699009 3.156367 7 N 2.947617 3.894528 5.130271 3.894481 2.947780 8 N 2.947520 1.043173 2.947682 3.894526 5.130291 9 N 5.130122 3.894506 2.947703 1.043183 2.947581 10 Al 1.634951 2.410344 4.678877 4.599537 4.678870 11 Al 4.678759 4.599609 4.678914 2.410281 1.635011 12 Al 4.678683 2.410218 1.634980 2.410395 4.678871 6 7 8 9 10 6 H 0.000000 7 N 1.043188 0.000000 8 N 3.894560 2.996201 0.000000 9 N 3.894555 2.996171 2.996191 0.000000 10 Al 2.410280 1.866782 1.866853 3.642824 0.000000 11 Al 2.410342 1.866816 3.642899 1.866852 3.265914 12 Al 4.599729 3.642923 1.866769 1.866892 3.265985 11 12 11 Al 0.000000 12 Al 3.266098 0.000000 Stoichiometry Al3H6N3 Framework group C1[X(Al3H6N3)] Deg. of freedom 30 Full point group C1 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 0.317649 3.382347 0.448202 2 1 0 -2.212318 1.570271 -0.077585 3 1 0 -3.088204 -1.416043 0.448219 4 1 0 -0.253692 -2.701049 -0.077592 5 1 0 2.770321 -1.966603 0.448131 6 1 0 2.466122 1.130830 -0.077250 7 7 0 1.572425 0.721005 0.271447 8 7 0 -1.410641 1.001254 0.271333 9 7 0 -0.161790 -1.722260 0.271343 10 13 0 0.176420 1.877304 -0.174666 11 13 0 1.537686 -1.091391 -0.174665 12 13 0 -1.714093 -0.785893 -0.174590 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0927577 2.0925899 1.0737600 Standard basis: LANL2MB (5D, 7F) There are 33 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. 33 basis functions, 99 primitive gaussians, 33 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 113.0796061891 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1359. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 33 RedAO= T NBF= 33 NBsUse= 33 1.00D-06 NBFU= 33 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1933765. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -171.690896229 A.U. after 15 cycles Convg = 0.2760D-08 -V/T = 2.0373 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1359. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.010125065 -0.006885221 -0.002825418 2 1 -0.011259764 0.018152710 0.006843276 3 1 -0.002154624 -0.006883948 0.010285880 4 1 0.019414001 0.008677523 0.006954734 5 1 0.004519668 -0.011390044 -0.002756009 6 1 0.002770703 0.008696044 -0.020440085 7 7 -0.011971130 -0.038872360 0.018597603 8 7 -0.003550192 -0.044571668 0.002097310 9 7 -0.022057729 -0.038856846 0.002121867 10 13 0.016011088 0.036404139 -0.004302394 11 13 0.007141023 0.039107881 -0.004376377 12 13 0.011262021 0.036421790 -0.012200388 ------------------------------------------------------------------- Cartesian Forces: Max 0.044571668 RMS 0.018845127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015409191 RMS 0.008163801 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Eigenvalues --- 0.07256 0.07256 0.07343 0.07853 0.07853 Eigenvalues --- 0.08304 0.08389 0.08389 0.08884 0.11903 Eigenvalues --- 0.12627 0.12628 0.14263 0.14264 0.14264 Eigenvalues --- 0.19112 0.19113 0.19457 0.23533 0.32284 Eigenvalues --- 0.32284 0.33681 0.57678 0.57678 0.63827 Eigenvalues --- 0.63962 0.63968 0.67435 0.68576 0.68582 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.71254857D-02. Quartic linear search produced a step of 0.25136. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.05102227 RMS(Int)= 0.00214897 Iteration 2 RMS(Cart)= 0.00174599 RMS(Int)= 0.00174465 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00174465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08961 0.00479 0.04344 -0.01533 0.02811 3.11772 R2 1.97131 0.01327 -0.00581 0.04286 0.03705 2.00836 R3 3.08966 0.00479 0.04345 -0.01534 0.02811 3.11777 R4 1.97133 0.01324 -0.00581 0.04278 0.03697 2.00830 R5 3.08972 0.00479 0.04345 -0.01534 0.02811 3.11783 R6 1.97134 0.01324 -0.00581 0.04276 0.03695 2.00829 R7 3.52771 0.00153 0.02834 -0.01416 0.01418 3.54189 R8 3.52777 0.00147 0.02834 -0.01423 0.01411 3.54188 R9 3.52784 0.00150 0.02834 -0.01420 0.01415 3.54199 R10 3.52768 0.00155 0.02834 -0.01411 0.01422 3.54191 R11 3.52784 0.00151 0.02834 -0.01416 0.01417 3.54201 R12 3.52791 0.00150 0.02835 -0.01419 0.01416 3.54207 A1 1.89382 0.00452 -0.00009 0.03796 0.03475 1.92857 A2 1.89386 0.00449 -0.00009 0.03782 0.03461 1.92847 A3 2.12978 0.00411 0.00773 0.02214 0.02760 2.15739 A4 1.89383 0.00449 -0.00009 0.03781 0.03459 1.92842 A5 1.89376 0.00448 -0.00010 0.03780 0.03458 1.92834 A6 2.12984 0.00417 0.00773 0.02246 0.02792 2.15776 A7 1.89374 0.00450 -0.00010 0.03786 0.03464 1.92838 A8 1.89384 0.00450 -0.00009 0.03788 0.03468 1.92851 A9 2.12985 0.00413 0.00773 0.02226 0.02772 2.15757 A10 1.99825 0.00563 0.00431 0.03934 0.04056 2.03881 A11 1.99808 0.00566 0.00430 0.03946 0.04067 2.03875 A12 1.86291 0.00332 -0.00379 0.03174 0.02552 1.88843 A13 1.99834 0.00561 0.00431 0.03925 0.04047 2.03881 A14 1.99809 0.00563 0.00430 0.03930 0.04051 2.03860 A15 1.86286 0.00337 -0.00379 0.03197 0.02576 1.88862 A16 1.99830 0.00568 0.00431 0.03956 0.04078 2.03908 A17 1.99821 0.00565 0.00430 0.03941 0.04062 2.03883 A18 1.86288 0.00330 -0.00380 0.03169 0.02547 1.88835 D1 -1.03590 0.01540 0.00554 0.12038 0.12707 -0.90883 D2 3.01726 0.00110 -0.00022 0.01372 0.01341 3.03068 D3 3.02762 0.00038 -0.00090 0.00515 0.00437 3.03199 D4 0.79760 -0.01392 -0.00666 -0.10152 -0.10930 0.68830 D5 1.03589 -0.01540 -0.00554 -0.12040 -0.12708 0.90881 D6 -3.01723 -0.00112 0.00022 -0.01380 -0.01348 -3.03071 D7 -3.02765 -0.00037 0.00090 -0.00510 -0.00432 -3.03197 D8 -0.79759 0.01391 0.00666 0.10149 0.10928 -0.68830 D9 1.03598 -0.01541 -0.00554 -0.12048 -0.12718 0.90881 D10 -3.01708 -0.00113 0.00022 -0.01390 -0.01358 -3.03066 D11 -3.02761 -0.00038 0.00090 -0.00515 -0.00436 -3.03197 D12 -0.79749 0.01390 0.00666 0.10144 0.10924 -0.68826 D13 -1.03599 0.01541 0.00554 0.12050 0.12720 -0.90880 D14 3.01698 0.00111 -0.00022 0.01376 0.01343 3.03041 D15 3.02757 0.00038 -0.00090 0.00517 0.00438 3.03196 D16 0.79736 -0.01391 -0.00667 -0.10158 -0.10938 0.68798 D17 -1.03590 0.01539 0.00554 0.12028 0.12697 -0.90893 D18 3.01708 0.00112 -0.00022 0.01374 0.01340 3.03049 D19 3.02767 0.00036 -0.00090 0.00495 0.00417 3.03185 D20 0.79747 -0.01391 -0.00666 -0.10159 -0.10939 0.68807 D21 1.03598 -0.01540 -0.00554 -0.12037 -0.12706 0.90891 D22 -3.01694 -0.00108 0.00023 -0.01355 -0.01323 -3.03017 D23 -3.02764 -0.00037 0.00090 -0.00505 -0.00427 -3.03191 D24 -0.79737 0.01395 0.00667 0.10178 0.10956 -0.68781 Item Value Threshold Converged? Maximum Force 0.015409 0.000450 NO RMS Force 0.008164 0.000300 NO Maximum Displacement 0.134330 0.001800 NO RMS Displacement 0.049743 0.001200 NO Predicted change in Energy=-1.665445D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.811880 0.243642 -0.500447 2 1 0 -0.225637 0.150618 2.653605 3 1 0 2.305834 0.243933 4.624703 4 1 0 4.361955 -1.259727 2.671877 5 1 0 4.922109 -1.518662 -0.477537 6 1 0 1.867799 -1.259309 -1.428814 7 7 0 2.005331 -0.799307 -0.480710 8 7 0 0.681000 0.092727 2.102102 9 7 0 3.583437 -0.799425 2.113786 10 13 0 0.354494 -0.536700 0.367063 11 13 0 3.512447 -1.507297 0.379694 12 13 0 2.071550 -0.536362 3.190036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.209420 0.000000 3 H 5.998942 3.209716 0.000000 4 H 6.252385 4.799522 3.209698 0.000000 5 H 5.998739 6.252187 5.998708 3.209303 0.000000 6 H 3.209580 4.799637 6.252734 4.799633 3.209518 7 N 3.004131 3.962765 5.219568 3.962886 3.004177 8 N 3.004118 1.062778 3.004408 3.962727 5.219016 9 N 5.219292 3.962706 3.004259 1.062748 3.004047 10 Al 1.649828 2.457078 4.748117 4.679175 4.747706 11 Al 4.747656 4.678956 4.747929 2.457042 1.649886 12 Al 4.747867 2.456984 1.649855 2.457173 4.747809 6 7 8 9 10 6 H 0.000000 7 N 1.062741 0.000000 8 N 3.962810 3.036526 0.000000 9 N 3.962944 3.036746 3.036481 0.000000 10 Al 2.457119 1.874285 1.874338 3.680509 0.000000 11 Al 2.457044 1.874285 3.680198 1.874353 3.303769 12 Al 4.679523 3.680747 1.874296 1.874385 3.304158 11 12 11 Al 0.000000 12 Al 3.304076 0.000000 Stoichiometry Al3H6N3 Framework group C1[X(Al3H6N3)] Deg. of freedom 30 Full point group C1 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 -2.298475 -2.590720 0.399403 2 1 0 0.875551 -2.628953 -0.074385 3 1 0 3.393106 -0.695145 0.399516 4 1 0 1.838965 2.072881 -0.074657 5 1 0 -1.094191 3.285893 0.399497 6 1 0 -2.714777 0.556336 -0.074029 7 7 0 -1.717595 0.351923 0.231360 8 7 0 0.553917 -1.663202 0.231187 9 7 0 1.163576 1.311446 0.231119 10 13 0 -1.266052 -1.426823 -0.149579 11 13 0 -0.602791 1.809683 -0.149550 12 13 0 1.868885 -0.382972 -0.149410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0536828 2.0532182 1.0460180 Standard basis: LANL2MB (5D, 7F) There are 33 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. 33 basis functions, 99 primitive gaussians, 33 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 111.7915557503 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1359. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 33 RedAO= T NBF= 33 NBsUse= 33 1.00D-06 NBFU= 33 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1933765. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -171.711858013 A.U. after 17 cycles Convg = 0.1735D-08 -V/T = 2.0384 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1359. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.005323717 -0.007594704 -0.000113473 2 1 0.006183541 0.013183093 -0.003778797 3 1 -0.002355617 -0.007600647 0.004766998 4 1 0.002355469 0.014404486 -0.003782995 5 1 0.000128259 -0.009283175 -0.000087495 6 1 0.004419828 0.014341306 -0.000311199 7 7 -0.011763623 -0.038160047 0.006845408 8 7 -0.011880057 -0.038052756 0.007351338 9 7 -0.011657432 -0.038142030 0.007407077 10 13 0.016336447 0.031099107 -0.002388408 11 13 0.003946576 0.034859947 -0.002349588 12 13 0.009610326 0.030945419 -0.013558866 ------------------------------------------------------------------- Cartesian Forces: Max 0.038160047 RMS 0.016310621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011801829 RMS 0.005982172 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.26D+00 RLast= 4.46D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.673 Quartic linear search produced a step of 1.34531. Iteration 1 RMS(Cart)= 0.06325468 RMS(Int)= 0.00559487 Iteration 2 RMS(Cart)= 0.00304278 RMS(Int)= 0.00519162 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00519162 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00519162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11772 0.00023 0.03782 0.00000 0.03782 3.15555 R2 2.00836 -0.00652 0.04984 0.00000 0.04984 2.05820 R3 3.11777 0.00022 0.03781 0.00000 0.03781 3.15559 R4 2.00830 -0.00650 0.04974 0.00000 0.04974 2.05804 R5 3.11783 0.00022 0.03782 0.00000 0.03782 3.15565 R6 2.00829 -0.00650 0.04971 0.00000 0.04971 2.05800 R7 3.54189 -0.00573 0.01908 0.00000 0.01908 3.56096 R8 3.54188 -0.00570 0.01899 0.00000 0.01899 3.56087 R9 3.54199 -0.00569 0.01903 0.00000 0.01903 3.56102 R10 3.54191 -0.00577 0.01913 0.00000 0.01914 3.56104 R11 3.54201 -0.00570 0.01907 0.00000 0.01907 3.56108 R12 3.54207 -0.00585 0.01905 0.00000 0.01905 3.56112 A1 1.92857 0.00244 0.04675 0.00000 0.03747 1.96604 A2 1.92847 0.00245 0.04657 0.00000 0.03726 1.96573 A3 2.15739 0.00318 0.03713 0.00000 0.03027 2.18766 A4 1.92842 0.00242 0.04653 0.00000 0.03719 1.96561 A5 1.92834 0.00244 0.04652 0.00000 0.03719 1.96553 A6 2.15776 0.00322 0.03757 0.00000 0.03072 2.18848 A7 1.92838 0.00244 0.04660 0.00000 0.03729 1.96567 A8 1.92851 0.00247 0.04665 0.00000 0.03735 1.96586 A9 2.15757 0.00316 0.03729 0.00000 0.03042 2.18798 A10 2.03881 0.00395 0.05457 0.00000 0.04505 2.08386 A11 2.03875 0.00397 0.05471 0.00000 0.04518 2.08392 A12 1.88843 0.00124 0.03434 0.00000 0.02696 1.91539 A13 2.03881 0.00389 0.05445 0.00000 0.04492 2.08373 A14 2.03860 0.00396 0.05450 0.00000 0.04497 2.08358 A15 1.88862 0.00129 0.03466 0.00000 0.02729 1.91591 A16 2.03908 0.00392 0.05486 0.00000 0.04531 2.08439 A17 2.03883 0.00390 0.05465 0.00000 0.04510 2.08393 A18 1.88835 0.00128 0.03426 0.00000 0.02685 1.91520 D1 -0.90883 0.01177 0.17095 0.00000 0.17364 -0.73519 D2 3.03068 0.00090 0.01804 0.00000 0.01781 3.04848 D3 3.03199 0.00080 0.00587 0.00000 0.00625 3.03824 D4 0.68830 -0.01007 -0.14704 0.00000 -0.14958 0.53872 D5 0.90881 -0.01178 -0.17097 0.00000 -0.17364 0.73517 D6 -3.03071 -0.00093 -0.01813 0.00000 -0.01785 -3.04856 D7 -3.03197 -0.00082 -0.00581 0.00000 -0.00619 -3.03816 D8 -0.68830 0.01004 0.14702 0.00000 0.14960 -0.53870 D9 0.90881 -0.01179 -0.17109 0.00000 -0.17377 0.73503 D10 -3.03066 -0.00093 -0.01827 0.00000 -0.01800 -3.04866 D11 -3.03197 -0.00083 -0.00587 0.00000 -0.00621 -3.03819 D12 -0.68826 0.01003 0.14696 0.00000 0.14956 -0.53870 D13 -0.90880 0.01176 0.17112 0.00000 0.17381 -0.73499 D14 3.03041 0.00098 0.01807 0.00000 0.01781 3.04823 D15 3.03196 0.00081 0.00590 0.00000 0.00625 3.03821 D16 0.68798 -0.00998 -0.14715 0.00000 -0.14974 0.53824 D17 -0.90893 0.01180 0.17081 0.00000 0.17349 -0.73543 D18 3.03049 0.00099 0.01803 0.00000 0.01775 3.04823 D19 3.03185 0.00082 0.00561 0.00000 0.00598 3.03783 D20 0.68807 -0.00999 -0.14717 0.00000 -0.14977 0.53831 D21 0.90891 -0.01178 -0.17094 0.00000 -0.17362 0.73529 D22 -3.03017 -0.00099 -0.01779 0.00000 -0.01756 -3.04773 D23 -3.03191 -0.00081 -0.00575 0.00000 -0.00612 -3.03803 D24 -0.68781 0.00998 0.14740 0.00000 0.14994 -0.53786 Item Value Threshold Converged? Maximum Force 0.011802 0.000450 NO RMS Force 0.005982 0.000300 NO Maximum Displacement 0.159692 0.001800 NO RMS Displacement 0.061011 0.001200 NO Predicted change in Energy=-1.322295D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.891140 0.214360 -0.531032 2 1 0 -0.273909 0.198014 2.682929 3 1 0 2.296691 0.214864 4.709209 4 1 0 4.428328 -1.247895 2.701800 5 1 0 4.971272 -1.587116 -0.507495 6 1 0 1.871929 -1.247228 -1.501658 7 7 0 1.994377 -0.835018 -0.501103 8 7 0 0.650213 0.070403 2.120817 9 7 0 3.596380 -0.835235 2.132902 10 13 0 0.347885 -0.482670 0.344948 11 13 0 3.548228 -1.466201 0.357885 12 13 0 2.088186 -0.482145 3.206160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.272734 0.000000 3 H 6.133710 3.273237 0.000000 4 H 6.394227 4.919557 3.273107 0.000000 5 H 6.133004 6.393545 6.133067 3.272527 0.000000 6 H 3.273058 4.919768 6.394764 4.919780 3.272585 7 N 3.070553 4.043555 5.323627 4.043906 3.070439 8 N 3.070635 1.089154 3.071080 4.043465 5.322306 9 N 5.323160 4.043423 3.070710 1.089069 3.070398 10 Al 1.669843 2.513188 4.830235 4.773923 4.829303 11 Al 4.829332 4.773277 4.829736 2.513200 1.669897 12 Al 4.829918 2.513141 1.669865 2.513368 4.829532 6 7 8 9 10 6 H 0.000000 7 N 1.089046 0.000000 8 N 4.043645 3.082374 0.000000 9 N 4.043945 3.082920 3.082244 0.000000 10 Al 2.513407 1.884380 1.884411 3.724755 0.000000 11 Al 2.513131 1.884332 3.723920 1.884442 3.348089 12 Al 4.774482 3.725201 1.884422 1.884465 3.348908 11 12 11 Al 0.000000 12 Al 3.348547 0.000000 Stoichiometry Al3H6N3 Framework group C1[X(Al3H6N3)] Deg. of freedom 30 Full point group C1 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 -2.597179 -2.407006 0.334537 2 1 0 0.630346 -2.769261 -0.068753 3 1 0 3.383520 -1.045525 0.334786 4 1 0 2.083176 1.930880 -0.069384 5 1 0 -0.785795 3.452399 0.334858 6 1 0 -2.713923 0.839060 -0.068368 7 7 0 -1.700591 0.525580 0.178428 8 7 0 0.394919 -1.734922 0.178176 9 7 0 1.305452 1.209761 0.178007 10 13 0 -1.418085 -1.314006 -0.116531 11 13 0 -0.429158 1.884700 -0.116455 12 13 0 1.847351 -0.570961 -0.116241 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0082054 2.0072027 1.0150383 Standard basis: LANL2MB (5D, 7F) There are 33 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. 33 basis functions, 99 primitive gaussians, 33 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 110.2740405368 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1356. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 33 RedAO= T NBF= 33 NBsUse= 33 1.00D-06 NBFU= 33 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1933779. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -171.726589432 A.U. after 15 cycles Convg = 0.1556D-08 -V/T = 2.0397 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1356. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000581065 -0.008007048 0.003076127 2 1 0.025980805 0.005445646 -0.015792498 3 1 -0.002468471 -0.008008775 -0.001931492 4 1 -0.018251410 0.019125553 -0.015943928 5 1 -0.005015063 -0.006303878 0.003054400 6 1 0.005748934 0.019044460 0.023554338 7 7 -0.010642299 -0.034966185 -0.007606060 8 7 -0.021409371 -0.027771569 0.013014039 9 7 0.001936903 -0.035020955 0.012956950 10 13 0.015954719 0.023951665 -0.000049545 11 13 0.000156360 0.028713723 -0.000039219 12 13 0.007427829 0.023797363 -0.014293112 ------------------------------------------------------------------- Cartesian Forces: Max 0.035020955 RMS 0.016456314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029555380 RMS 0.009209168 Search for a local minimum. Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Eigenvalues --- 0.02399 0.07131 0.07131 0.07226 0.07404 Eigenvalues --- 0.07404 0.07633 0.07641 0.07642 0.13328 Eigenvalues --- 0.13912 0.13913 0.15063 0.15067 0.15068 Eigenvalues --- 0.20298 0.20300 0.20908 0.22956 0.32284 Eigenvalues --- 0.32284 0.43389 0.57678 0.57678 0.63820 Eigenvalues --- 0.63828 0.64947 0.68053 0.68576 0.68582 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.86119959D-02. Quartic linear search produced a step of 0.77913. Iteration 1 RMS(Cart)= 0.04872311 RMS(Int)= 0.01508199 Iteration 2 RMS(Cart)= 0.01007448 RMS(Int)= 0.00736490 Iteration 3 RMS(Cart)= 0.00012796 RMS(Int)= 0.00736392 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00736392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15555 -0.00539 0.02947 -0.05846 -0.02899 3.12656 R2 2.05820 -0.02956 0.03883 -0.09561 -0.05677 2.00143 R3 3.15559 -0.00539 0.02946 -0.05846 -0.02899 3.12659 R4 2.05804 -0.02952 0.03875 -0.09551 -0.05676 2.00129 R5 3.15565 -0.00540 0.02946 -0.05848 -0.02902 3.12663 R6 2.05800 -0.02950 0.03873 -0.09542 -0.05669 2.00131 R7 3.56096 -0.01408 0.01486 -0.05481 -0.03995 3.52101 R8 3.56087 -0.01413 0.01479 -0.05500 -0.04021 3.52067 R9 3.56102 -0.01417 0.01483 -0.05504 -0.04021 3.52081 R10 3.56104 -0.01412 0.01491 -0.05487 -0.03996 3.52108 R11 3.56108 -0.01424 0.01485 -0.05519 -0.04033 3.52075 R12 3.56112 -0.01412 0.01484 -0.05488 -0.04004 3.52108 A1 1.96604 0.00054 0.02919 0.01721 0.03316 1.99920 A2 1.96573 0.00055 0.02903 0.01716 0.03292 1.99865 A3 2.18766 0.00285 0.02358 0.01971 0.03382 2.22147 A4 1.96561 0.00060 0.02898 0.01754 0.03325 1.99886 A5 1.96553 0.00061 0.02897 0.01750 0.03320 1.99873 A6 2.18848 0.00272 0.02393 0.01894 0.03340 2.22188 A7 1.96567 0.00062 0.02905 0.01769 0.03349 1.99916 A8 1.96586 0.00060 0.02910 0.01743 0.03328 1.99914 A9 2.18798 0.00271 0.02370 0.01889 0.03309 2.22108 A10 2.08386 0.00267 0.03510 0.02796 0.04888 2.13274 A11 2.08392 0.00262 0.03520 0.02770 0.04872 2.13264 A12 1.91539 -0.00077 0.02101 0.00946 0.01990 1.93529 A13 2.08373 0.00263 0.03500 0.02778 0.04864 2.13237 A14 2.08358 0.00261 0.03504 0.02753 0.04845 2.13202 A15 1.91591 -0.00075 0.02126 0.00938 0.02014 1.93605 A16 2.08439 0.00253 0.03530 0.02710 0.04820 2.13259 A17 2.08393 0.00260 0.03514 0.02769 0.04866 2.13259 A18 1.91520 -0.00063 0.02092 0.01011 0.02048 1.93568 D1 -0.73519 0.00794 0.13529 0.11208 0.24978 -0.48540 D2 3.04848 0.00077 0.01387 0.01166 0.02529 3.07377 D3 3.03824 0.00107 0.00487 0.01296 0.01825 3.05648 D4 0.53872 -0.00610 -0.11654 -0.08746 -0.20624 0.33248 D5 0.73517 -0.00792 -0.13528 -0.11180 -0.24947 0.48570 D6 -3.04856 -0.00080 -0.01390 -0.01200 -0.02559 -3.07415 D7 -3.03816 -0.00105 -0.00482 -0.01268 -0.01792 -3.05608 D8 -0.53870 0.00607 0.11656 0.08712 0.20596 -0.33274 D9 0.73503 -0.00792 -0.13539 -0.11178 -0.24958 0.48545 D10 -3.04866 -0.00073 -0.01402 -0.01126 -0.02504 -3.07370 D11 -3.03819 -0.00103 -0.00484 -0.01256 -0.01784 -3.05602 D12 -0.53870 0.00615 0.11653 0.08796 0.20671 -0.33199 D13 -0.73499 0.00793 0.13542 0.11195 0.24975 -0.48523 D14 3.04823 0.00080 0.01388 0.01169 0.02527 3.07349 D15 3.03821 0.00105 0.00487 0.01273 0.01800 3.05621 D16 0.53824 -0.00608 -0.11667 -0.08753 -0.20648 0.33176 D17 -0.73543 0.00794 0.13517 0.11193 0.24951 -0.48592 D18 3.04823 0.00081 0.01383 0.01205 0.02560 3.07383 D19 3.03783 0.00105 0.00466 0.01277 0.01788 3.05571 D20 0.53831 -0.00607 -0.11669 -0.08712 -0.20603 0.33227 D21 0.73529 -0.00795 -0.13527 -0.11221 -0.24989 0.48540 D22 -3.04773 -0.00085 -0.01368 -0.01222 -0.02560 -3.07332 D23 -3.03803 -0.00106 -0.00477 -0.01295 -0.01819 -3.05622 D24 -0.53786 0.00604 0.11683 0.08703 0.20610 -0.33176 Item Value Threshold Converged? Maximum Force 0.029555 0.000450 NO RMS Force 0.009209 0.000300 NO Maximum Displacement 0.146305 0.001800 NO RMS Displacement 0.056936 0.001200 NO Predicted change in Energy=-1.793022D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.925486 0.144287 -0.524272 2 1 0 -0.243497 0.235639 2.664483 3 1 0 2.274696 0.144556 4.736073 4 1 0 4.424852 -1.199351 2.683160 5 1 0 4.959920 -1.664537 -0.500588 6 1 0 1.886912 -1.198838 -1.489389 7 7 0 1.981949 -0.875278 -0.485468 8 7 0 0.643412 0.026170 2.124825 9 7 0 3.577356 -0.875587 2.136825 10 13 0 0.373747 -0.413985 0.334629 11 13 0 3.565152 -1.395180 0.347688 12 13 0 2.109426 -0.413765 3.187394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.262148 0.000000 3 H 6.157304 3.262066 0.000000 4 H 6.381152 4.883957 3.262470 0.000000 5 H 6.157143 6.379961 6.156774 3.261740 0.000000 6 H 3.262670 4.883751 6.380553 4.883780 3.261592 7 N 3.081266 4.013595 5.328250 4.014100 3.080822 8 N 3.081088 1.059111 3.081188 4.014092 5.327619 9 N 5.328898 4.013996 3.081185 1.059035 3.080564 10 Al 1.654504 2.496242 4.826830 4.748037 4.826433 11 Al 4.826603 4.746886 4.826385 2.496370 1.654540 12 Al 4.826860 2.496279 1.654522 2.496517 4.826071 6 7 8 9 10 6 H 0.000000 7 N 1.059047 0.000000 8 N 4.013661 3.068863 0.000000 9 N 4.013916 3.069486 3.069419 0.000000 10 Al 2.496538 1.863241 1.863131 3.704605 0.000000 11 Al 2.495975 1.863056 3.703379 1.863099 3.338859 12 Al 4.747436 3.703939 1.863275 1.863275 3.339289 11 12 11 Al 0.000000 12 Al 3.338599 0.000000 Stoichiometry Al3H6N3 Framework group C1[X(Al3H6N3)] Deg. of freedom 30 Full point group C1 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 -3.467026 -0.786285 0.229169 2 1 0 -0.834842 -2.692983 -0.049611 3 1 0 2.414201 -2.609346 0.229318 4 1 0 2.750140 0.623783 -0.049487 5 1 0 1.052639 3.394987 0.229559 6 1 0 -1.914626 2.069903 -0.048785 7 7 0 -1.203428 1.300618 0.106064 8 7 0 -0.524739 -1.692257 0.105627 9 7 0 1.728501 0.392029 0.105752 10 13 0 -1.880273 -0.426301 -0.070843 11 13 0 0.570730 1.840981 -0.070996 12 13 0 1.309326 -1.414894 -0.070643 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0340112 2.0331375 1.0210540 Standard basis: LANL2MB (5D, 7F) There are 33 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. 33 basis functions, 99 primitive gaussians, 33 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 111.2160452902 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1359. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 33 RedAO= T NBF= 33 NBsUse= 33 1.00D-06 NBFU= 33 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1933779. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -171.750052309 A.U. after 15 cycles Convg = 0.9149D-08 -V/T = 2.0392 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1359. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000167905 -0.004758783 0.001551250 2 1 0.008809146 0.004232582 -0.005375740 3 1 -0.001456172 -0.004750030 -0.000572539 4 1 -0.004837612 0.008415381 -0.005413025 5 1 -0.002549385 -0.004036203 0.001539795 6 1 0.002554034 0.008452678 0.006762922 7 7 -0.005510721 -0.017343405 0.006171686 8 7 -0.003182968 -0.018841343 0.001929881 9 7 -0.008043420 -0.017344691 0.002000347 10 13 0.014423926 0.013361436 0.002743321 11 13 -0.004271514 0.019166152 0.002625428 12 13 0.004232591 0.013446224 -0.013963325 ------------------------------------------------------------------- Cartesian Forces: Max 0.019166152 RMS 0.008715903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012514101 RMS 0.005171280 Search for a local minimum. Step number 10 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 1.31D+00 RLast= 8.26D-01 DXMaxT set to 8.49D-01 Maximum step size ( 0.849) exceeded in linear search. -- Step size scaled by 0.701 Quartic linear search produced a step of 1.02729. Iteration 1 RMS(Cart)= 0.04704082 RMS(Int)= 0.01943837 Iteration 2 RMS(Cart)= 0.01101519 RMS(Int)= 0.01005326 Iteration 3 RMS(Cart)= 0.00016921 RMS(Int)= 0.01005173 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.01005173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12656 -0.00228 -0.02978 0.00000 -0.02978 3.09678 R2 2.00143 -0.00928 -0.05832 0.00000 -0.05832 1.94311 R3 3.12659 -0.00229 -0.02979 0.00000 -0.02979 3.09681 R4 2.00129 -0.00924 -0.05830 0.00000 -0.05830 1.94298 R5 3.12663 -0.00228 -0.02981 0.00000 -0.02981 3.09682 R6 2.00131 -0.00922 -0.05824 0.00000 -0.05824 1.94307 R7 3.52101 -0.01251 -0.04104 0.00000 -0.04104 3.47998 R8 3.52067 -0.01235 -0.04130 0.00000 -0.04130 3.47936 R9 3.52081 -0.01243 -0.04131 0.00000 -0.04131 3.47950 R10 3.52108 -0.01242 -0.04105 0.00000 -0.04105 3.48003 R11 3.52075 -0.01235 -0.04143 0.00000 -0.04143 3.47932 R12 3.52108 -0.01246 -0.04114 0.00000 -0.04113 3.47994 A1 1.99920 0.00016 0.03407 0.00000 0.01602 2.01522 A2 1.99865 0.00018 0.03382 0.00000 0.01576 2.01441 A3 2.22147 0.00107 0.03474 0.00000 0.02190 2.24338 A4 1.99886 0.00012 0.03416 0.00000 0.01612 2.01498 A5 1.99873 0.00014 0.03410 0.00000 0.01604 2.01477 A6 2.22188 0.00115 0.03431 0.00000 0.02145 2.24333 A7 1.99916 0.00012 0.03441 0.00000 0.01637 2.01553 A8 1.99914 0.00015 0.03418 0.00000 0.01614 2.01528 A9 2.22108 0.00114 0.03399 0.00000 0.02114 2.24222 A10 2.13274 0.00104 0.05021 0.00000 0.03040 2.16314 A11 2.13264 0.00107 0.05005 0.00000 0.03025 2.16289 A12 1.93529 -0.00039 0.02044 0.00000 0.00580 1.94109 A13 2.13237 0.00107 0.04997 0.00000 0.03025 2.16262 A14 2.13202 0.00108 0.04977 0.00000 0.03006 2.16209 A15 1.93605 -0.00041 0.02069 0.00000 0.00617 1.94222 A16 2.13259 0.00110 0.04952 0.00000 0.02970 2.16229 A17 2.13259 0.00110 0.04998 0.00000 0.03020 2.16279 A18 1.93568 -0.00046 0.02104 0.00000 0.00644 1.94212 D1 -0.48540 0.00504 0.25660 0.00000 0.25801 -0.22740 D2 3.07377 0.00069 0.02598 0.00000 0.02580 3.09957 D3 3.05648 0.00081 0.01875 0.00000 0.01903 3.07551 D4 0.33248 -0.00355 -0.21187 0.00000 -0.21318 0.11929 D5 0.48570 -0.00505 -0.25627 0.00000 -0.25764 0.22807 D6 -3.07415 -0.00067 -0.02629 0.00000 -0.02597 -3.10012 D7 -3.05608 -0.00082 -0.01841 0.00000 -0.01870 -3.07478 D8 -0.33274 0.00356 0.21158 0.00000 0.21297 -0.11978 D9 0.48545 -0.00503 -0.25639 0.00000 -0.25780 0.22765 D10 -3.07370 -0.00069 -0.02572 0.00000 -0.02559 -3.09929 D11 -3.05602 -0.00080 -0.01832 0.00000 -0.01867 -3.07469 D12 -0.33199 0.00354 0.21235 0.00000 0.21355 -0.11844 D13 -0.48523 0.00504 0.25657 0.00000 0.25788 -0.22736 D14 3.07349 0.00065 0.02596 0.00000 0.02564 3.09914 D15 3.05621 0.00081 0.01849 0.00000 0.01875 3.07496 D16 0.33176 -0.00357 -0.21212 0.00000 -0.21348 0.11827 D17 -0.48592 0.00504 0.25632 0.00000 0.25772 -0.22820 D18 3.07383 0.00066 0.02630 0.00000 0.02609 3.09992 D19 3.05571 0.00081 0.01837 0.00000 0.01875 3.07445 D20 0.33227 -0.00357 -0.21166 0.00000 -0.21289 0.11938 D21 0.48540 -0.00503 -0.25671 0.00000 -0.25813 0.22728 D22 -3.07332 -0.00064 -0.02630 0.00000 -0.02596 -3.09928 D23 -3.05622 -0.00080 -0.01869 0.00000 -0.01913 -3.07536 D24 -0.33176 0.00359 0.21172 0.00000 0.21304 -0.11873 Item Value Threshold Converged? Maximum Force 0.012514 0.000450 NO RMS Force 0.005171 0.000300 NO Maximum Displacement 0.136556 0.001800 NO RMS Displacement 0.056927 0.001200 NO Predicted change in Energy=-1.103638D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.940138 0.073995 -0.507324 2 1 0 -0.199808 0.262879 2.637962 3 1 0 2.252688 0.074059 4.740774 4 1 0 4.404629 -1.151995 2.656347 5 1 0 4.932080 -1.731070 -0.483685 6 1 0 1.901466 -1.151574 -1.458497 7 7 0 1.970530 -0.912039 -0.460946 8 7 0 0.644772 -0.019392 2.123857 9 7 0 3.550932 -0.912467 2.135783 10 13 0 0.405199 -0.347665 0.327996 11 13 0 3.576109 -1.322918 0.341119 12 13 0 2.129982 -0.347683 3.161974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.236756 0.000000 3 H 6.143018 3.236079 0.000000 4 H 6.330751 4.816954 3.237112 0.000000 5 H 6.143433 6.329043 6.142688 3.236254 0.000000 6 H 3.237509 4.816327 6.329020 4.816406 3.235846 7 N 3.073500 3.961569 5.301876 3.962314 3.072802 8 N 3.073073 1.028249 3.072846 3.962683 5.301899 9 N 5.303663 3.962534 3.073215 1.028182 3.072344 10 Al 1.638746 2.464698 4.802466 4.697191 4.802634 11 Al 4.802886 4.695507 4.802078 2.464942 1.638765 12 Al 4.802833 2.464812 1.638760 2.465075 4.801703 6 7 8 9 10 6 H 0.000000 7 N 1.028229 0.000000 8 N 3.961613 3.039023 0.000000 9 N 3.961914 3.039848 3.040312 0.000000 10 Al 2.465085 1.841524 1.841270 3.671884 0.000000 11 Al 2.464225 1.841199 3.670160 1.841175 3.317523 12 Al 4.695446 3.670078 1.841551 1.841507 3.317576 11 12 11 Al 0.000000 12 Al 3.316563 0.000000 Stoichiometry Al3H6N3 Framework group C1[X(Al3H6N3)] Deg. of freedom 30 Full point group C1 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 3.536300 -0.278167 0.127648 2 1 0 1.574981 2.291544 -0.034834 3 1 0 -1.526351 3.201235 0.127683 4 1 0 -2.772895 0.218137 -0.034026 5 1 0 -2.008918 -2.922468 0.128061 6 1 0 1.196446 -2.509884 -0.033548 7 7 0 0.755356 -1.583665 0.035836 8 7 0 0.994134 1.445963 0.035198 9 7 0 -1.750242 0.137570 0.035599 10 13 0 1.909818 -0.150289 -0.026279 11 13 0 -1.084774 -1.578007 -0.026632 12 13 0 -0.824606 1.728336 -0.026121 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0719016 2.0703234 1.0362406 Standard basis: LANL2MB (5D, 7F) There are 33 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. 33 basis functions, 99 primitive gaussians, 33 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 112.5240082758 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1359. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 33 RedAO= T NBF= 33 NBsUse= 33 1.00D-06 NBFU= 33 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1933779. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -171.761174480 A.U. after 16 cycles Convg = 0.5333D-08 -V/T = 2.0382 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1359. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002002552 -0.001758544 -0.000429567 2 1 -0.013506282 0.007934187 0.008229360 3 1 -0.000542729 -0.001758014 0.001973165 4 1 0.015626345 -0.001009474 0.008320605 5 1 0.000663833 -0.002602421 -0.000424024 6 1 -0.000241893 -0.000988137 -0.017674645 7 7 -0.000801738 -0.002030534 0.023372902 8 7 0.016486664 -0.013544631 -0.009924029 9 7 -0.021322318 -0.001956615 -0.010043502 10 13 0.011302843 0.004010292 0.004314616 11 13 -0.006946241 0.009658745 0.004229687 12 13 0.001284068 0.004045147 -0.011944567 ------------------------------------------------------------------- Cartesian Forces: Max 0.023372902 RMS 0.009294020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017422344 RMS 0.004900743 Search for a local minimum. Step number 11 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Eigenvalues --- 0.01307 0.07038 0.07039 0.07057 0.07057 Eigenvalues --- 0.07067 0.07075 0.07079 0.07079 0.15690 Eigenvalues --- 0.15782 0.15784 0.15929 0.15931 0.15932 Eigenvalues --- 0.20141 0.21884 0.21884 0.22409 0.32284 Eigenvalues --- 0.32284 0.51075 0.57678 0.57678 0.63137 Eigenvalues --- 0.63444 0.63448 0.68547 0.68577 0.68582 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.31642049D-03. Quartic linear search produced a step of 0.29385. Iteration 1 RMS(Cart)= 0.03317721 RMS(Int)= 0.00319053 Iteration 2 RMS(Cart)= 0.00189533 RMS(Int)= 0.00288359 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00288359 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00288359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09678 0.00141 -0.00875 -0.01222 -0.02097 3.07581 R2 1.94311 0.01739 -0.01714 0.04798 0.03084 1.97395 R3 3.09681 0.00141 -0.00875 -0.01222 -0.02097 3.07584 R4 1.94298 0.01742 -0.01713 0.04808 0.03095 1.97393 R5 3.09682 0.00141 -0.00876 -0.01222 -0.02098 3.07583 R6 1.94307 0.01739 -0.01711 0.04799 0.03088 1.97395 R7 3.47998 -0.00746 -0.01206 -0.02371 -0.03577 3.44421 R8 3.47936 -0.00738 -0.01214 -0.02373 -0.03586 3.44350 R9 3.47950 -0.00732 -0.01214 -0.02361 -0.03575 3.44374 R10 3.48003 -0.00746 -0.01206 -0.02376 -0.03582 3.44420 R11 3.47932 -0.00729 -0.01217 -0.02363 -0.03580 3.44351 R12 3.47994 -0.00745 -0.01209 -0.02371 -0.03580 3.44415 A1 2.01522 0.00048 0.00471 0.00396 0.00351 2.01873 A2 2.01441 0.00052 0.00463 0.00411 0.00357 2.01799 A3 2.24338 -0.00078 0.00644 -0.00011 0.00279 2.24617 A4 2.01498 0.00047 0.00474 0.00406 0.00363 2.01861 A5 2.01477 0.00045 0.00471 0.00389 0.00344 2.01821 A6 2.24333 -0.00070 0.00630 -0.00003 0.00274 2.24607 A7 2.01553 0.00039 0.00481 0.00361 0.00325 2.01878 A8 2.01528 0.00046 0.00474 0.00393 0.00351 2.01879 A9 2.24222 -0.00062 0.00621 0.00041 0.00309 2.24531 A10 2.16314 -0.00027 0.00893 0.00352 0.00667 2.16981 A11 2.16289 -0.00025 0.00889 0.00357 0.00669 2.16958 A12 1.94109 0.00087 0.00171 0.00375 0.00130 1.94240 A13 2.16262 -0.00024 0.00889 0.00367 0.00680 2.16942 A14 2.16209 -0.00019 0.00883 0.00386 0.00694 2.16902 A15 1.94222 0.00078 0.00181 0.00337 0.00105 1.94328 A16 2.16229 -0.00019 0.00873 0.00372 0.00667 2.16896 A17 2.16279 -0.00020 0.00888 0.00383 0.00692 2.16972 A18 1.94212 0.00073 0.00189 0.00327 0.00101 1.94314 D1 -0.22740 0.00241 0.07582 0.07263 0.14854 -0.07885 D2 3.09957 0.00046 0.00758 0.01033 0.01787 3.11744 D3 3.07551 0.00058 0.00559 0.00951 0.01514 3.09065 D4 0.11929 -0.00138 -0.06264 -0.05278 -0.11553 0.00376 D5 0.22807 -0.00242 -0.07571 -0.07259 -0.14840 0.07967 D6 -3.10012 -0.00045 -0.00763 -0.01032 -0.01791 -3.11803 D7 -3.07478 -0.00059 -0.00550 -0.00950 -0.01505 -3.08983 D8 -0.11978 0.00139 0.06258 0.05276 0.11544 -0.00434 D9 0.22765 -0.00241 -0.07576 -0.07240 -0.14827 0.07938 D10 -3.09929 -0.00046 -0.00752 -0.01012 -0.01761 -3.11690 D11 -3.07469 -0.00059 -0.00549 -0.00944 -0.01498 -3.08967 D12 -0.11844 0.00136 0.06275 0.05284 0.11568 -0.00277 D13 -0.22736 0.00240 0.07578 0.07243 0.14829 -0.07907 D14 3.09914 0.00045 0.00754 0.01010 0.01758 3.11672 D15 3.07496 0.00058 0.00551 0.00947 0.01501 3.08997 D16 0.11827 -0.00137 -0.06273 -0.05286 -0.11569 0.00258 D17 -0.22820 0.00243 0.07573 0.07259 0.14842 -0.07978 D18 3.09992 0.00046 0.00767 0.01038 0.01799 3.11791 D19 3.07445 0.00060 0.00551 0.00958 0.01514 3.08959 D20 0.11938 -0.00137 -0.06256 -0.05264 -0.11529 0.00409 D21 0.22728 -0.00241 -0.07585 -0.07263 -0.14860 0.07868 D22 -3.09928 -0.00045 -0.00763 -0.01029 -0.01786 -3.11714 D23 -3.07536 -0.00059 -0.00562 -0.00965 -0.01534 -3.09069 D24 -0.11873 0.00137 0.06260 0.05269 0.11540 -0.00333 Item Value Threshold Converged? Maximum Force 0.017422 0.000450 NO RMS Force 0.004901 0.000300 NO Maximum Displacement 0.085220 0.001800 NO RMS Displacement 0.033720 0.001200 NO Predicted change in Energy=-3.446087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.932365 0.028915 -0.487795 2 1 0 -0.193409 0.286735 2.634222 3 1 0 2.238712 0.028963 4.725144 4 1 0 4.412794 -1.128347 2.652230 5 1 0 4.900308 -1.764294 -0.464408 6 1 0 1.908745 -1.128030 -1.464054 7 7 0 1.965411 -0.928683 -0.440249 8 7 0 0.652678 -0.044842 2.119134 9 7 0 3.529949 -0.928974 2.130756 10 13 0 0.432417 -0.313764 0.330244 11 13 0 3.572738 -1.279822 0.343135 12 13 0 2.140461 -0.313726 3.137002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.218620 0.000000 3 H 6.101677 3.217703 0.000000 4 H 6.306325 4.818701 3.219156 0.000000 5 H 6.102149 6.305091 6.101747 3.218002 0.000000 6 H 3.219241 4.818348 6.305052 4.818097 3.217696 7 N 3.052272 3.948432 5.260519 3.948794 3.051630 8 N 3.051865 1.044567 3.051596 3.949259 5.260567 9 N 5.261806 3.949027 3.052177 1.044558 3.051315 10 Al 1.627651 2.461822 4.763959 4.679590 4.764195 11 Al 4.764368 4.678359 4.763879 2.461820 1.627660 12 Al 4.764327 2.461765 1.627662 2.462135 4.763513 6 7 8 9 10 6 H 0.000000 7 N 1.044571 0.000000 8 N 3.948448 3.009134 0.000000 9 N 3.948491 3.009625 3.010068 0.000000 10 Al 2.462129 1.822596 1.822350 3.635248 0.000000 11 Al 2.461269 1.822221 3.634020 1.822228 3.285583 12 Al 4.678301 3.633942 1.822594 1.822564 3.285620 11 12 11 Al 0.000000 12 Al 3.284883 0.000000 Stoichiometry Al3H6N3 Framework group C1[X(Al3H6N3)] Deg. of freedom 30 Full point group C1 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 3.497065 -0.429117 0.068229 2 1 0 1.673928 2.221705 -0.025739 3 1 0 -1.375972 3.242935 0.068127 4 1 0 -2.761651 0.338750 -0.024440 5 1 0 -2.120054 -2.813273 0.068511 6 1 0 1.086377 -2.560686 -0.024048 7 7 0 0.678813 -1.599190 -0.000709 8 7 0 1.045745 1.387488 -0.001448 9 7 0 -1.725131 0.211581 -0.000890 10 13 0 1.883060 -0.231111 -0.002701 11 13 0 -1.141443 -1.514633 -0.003158 12 13 0 -0.741284 1.745785 -0.002550 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1106236 2.1094864 1.0551001 Standard basis: LANL2MB (5D, 7F) There are 33 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. 33 basis functions, 99 primitive gaussians, 33 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 113.2579164483 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1359. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 33 RedAO= T NBF= 33 NBsUse= 33 1.00D-06 NBFU= 33 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1933765. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -171.764677268 A.U. after 13 cycles Convg = 0.3550D-08 -V/T = 2.0377 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1359. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003905026 -0.000039427 -0.002001226 2 1 -0.000475748 0.001510043 0.000279155 3 1 -0.000014166 -0.000035002 0.004390712 4 1 0.001222820 0.000977796 0.000269599 5 1 0.003223118 -0.002247646 -0.001969951 6 1 0.000284859 0.000991150 -0.001220543 7 7 -0.000571211 -0.001319727 0.000290216 8 7 -0.000320310 -0.001379807 0.000219836 9 7 -0.000499256 -0.001316057 0.000386608 10 13 0.004437450 0.000117145 0.002131304 11 13 -0.003429935 0.002599908 0.002091013 12 13 0.000047405 0.000141624 -0.004866724 ------------------------------------------------------------------- Cartesian Forces: Max 0.004866724 RMS 0.001990999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004275897 RMS 0.001106425 Search for a local minimum. Step number 12 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 Trust test= 1.02D+00 RLast= 4.77D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01294 0.07024 0.07034 0.07034 0.07035 Eigenvalues --- 0.07035 0.07036 0.07038 0.07038 0.15974 Eigenvalues --- 0.15981 0.15982 0.15998 0.15998 0.15998 Eigenvalues --- 0.21800 0.22001 0.22002 0.23828 0.32284 Eigenvalues --- 0.32284 0.48202 0.57678 0.57678 0.61851 Eigenvalues --- 0.63333 0.63335 0.68572 0.68582 0.68583 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.21394938D-04. Quartic linear search produced a step of 0.10970. Iteration 1 RMS(Cart)= 0.01141561 RMS(Int)= 0.00031135 Iteration 2 RMS(Cart)= 0.00016411 RMS(Int)= 0.00028046 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07581 0.00427 -0.00230 0.01724 0.01494 3.09076 R2 1.97395 0.00100 0.00338 -0.00171 0.00167 1.97562 R3 3.07584 0.00428 -0.00230 0.01725 0.01495 3.09079 R4 1.97393 0.00098 0.00339 -0.00179 0.00160 1.97553 R5 3.07583 0.00428 -0.00230 0.01725 0.01495 3.09078 R6 1.97395 0.00099 0.00339 -0.00175 0.00163 1.97559 R7 3.44421 0.00011 -0.00392 0.00450 0.00057 3.44478 R8 3.44350 0.00032 -0.00393 0.00480 0.00086 3.44436 R9 3.44374 0.00024 -0.00392 0.00467 0.00075 3.44449 R10 3.44420 0.00022 -0.00393 0.00468 0.00075 3.44495 R11 3.44351 0.00034 -0.00393 0.00483 0.00090 3.44441 R12 3.44415 0.00019 -0.00393 0.00464 0.00072 3.44486 A1 2.01873 0.00023 0.00038 0.00077 0.00065 2.01938 A2 2.01799 0.00028 0.00039 0.00109 0.00098 2.01896 A3 2.24617 -0.00050 0.00031 -0.00139 -0.00135 2.24481 A4 2.01861 0.00022 0.00040 0.00079 0.00069 2.01931 A5 2.01821 0.00023 0.00038 0.00088 0.00075 2.01896 A6 2.24607 -0.00045 0.00030 -0.00121 -0.00118 2.24489 A7 2.01878 0.00023 0.00036 0.00082 0.00068 2.01946 A8 2.01879 0.00027 0.00039 0.00101 0.00089 2.01968 A9 2.24531 -0.00049 0.00034 -0.00136 -0.00129 2.24402 A10 2.16981 -0.00025 0.00073 -0.00015 -0.00001 2.16980 A11 2.16958 -0.00022 0.00073 0.00000 0.00014 2.16972 A12 1.94240 0.00050 0.00014 0.00136 0.00114 1.94354 A13 2.16942 -0.00024 0.00075 -0.00015 0.00000 2.16942 A14 2.16902 -0.00021 0.00076 -0.00002 0.00015 2.16917 A15 1.94328 0.00048 0.00012 0.00142 0.00117 1.94445 A16 2.16896 -0.00019 0.00073 0.00011 0.00025 2.16921 A17 2.16972 -0.00024 0.00076 -0.00020 -0.00003 2.16969 A18 1.94314 0.00046 0.00011 0.00128 0.00103 1.94417 D1 -0.07885 0.00083 0.01629 0.03007 0.04637 -0.03249 D2 3.11744 0.00028 0.00196 0.00638 0.00833 3.12577 D3 3.09065 0.00045 0.00166 0.00861 0.01028 3.10093 D4 0.00376 -0.00010 -0.01267 -0.01508 -0.02776 -0.02400 D5 0.07967 -0.00084 -0.01628 -0.03027 -0.04655 0.03312 D6 -3.11803 -0.00027 -0.00196 -0.00626 -0.00822 -3.12625 D7 -3.08983 -0.00046 -0.00165 -0.00882 -0.01047 -3.10030 D8 -0.00434 0.00011 0.01266 0.01520 0.02786 0.02352 D9 0.07938 -0.00083 -0.01626 -0.03009 -0.04636 0.03302 D10 -3.11690 -0.00029 -0.00193 -0.00641 -0.00834 -3.12524 D11 -3.08967 -0.00046 -0.00164 -0.00875 -0.01040 -3.10006 D12 -0.00277 0.00008 0.01269 0.01493 0.02763 0.02486 D13 -0.07907 0.00082 0.01627 0.03006 0.04633 -0.03274 D14 3.11672 0.00029 0.00193 0.00640 0.00833 3.12505 D15 3.08997 0.00046 0.00165 0.00872 0.01037 3.10034 D16 0.00258 -0.00008 -0.01269 -0.01494 -0.02763 -0.02505 D17 -0.07978 0.00084 0.01628 0.03023 0.04652 -0.03326 D18 3.11791 0.00027 0.00197 0.00623 0.00820 3.12610 D19 3.08959 0.00046 0.00166 0.00882 0.01049 3.10008 D20 0.00409 -0.00010 -0.01265 -0.01518 -0.02783 -0.02374 D21 0.07868 -0.00082 -0.01630 -0.03002 -0.04632 0.03235 D22 -3.11714 -0.00028 -0.00196 -0.00634 -0.00830 -3.12544 D23 -3.09069 -0.00045 -0.00168 -0.00861 -0.01029 -3.10099 D24 -0.00333 0.00009 0.01266 0.01507 0.02773 0.02441 Item Value Threshold Converged? Maximum Force 0.004276 0.000450 NO RMS Force 0.001106 0.000300 NO Maximum Displacement 0.037495 0.001800 NO RMS Displacement 0.011401 0.001200 NO Predicted change in Energy=-2.486558D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.944907 0.013465 -0.489068 2 1 0 -0.191839 0.298071 2.633179 3 1 0 2.234046 0.013555 4.737001 4 1 0 4.417882 -1.118145 2.651339 5 1 0 4.902063 -1.784136 -0.465541 6 1 0 1.911704 -1.117761 -1.468190 7 7 0 1.964210 -0.932433 -0.440653 8 7 0 0.650822 -0.048066 2.120268 9 7 0 3.529715 -0.932690 2.132073 10 13 0 0.435643 -0.304006 0.328454 11 13 0 3.575643 -1.269803 0.341404 12 13 0 2.143456 -0.303920 3.135095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.224366 0.000000 3 H 6.116988 3.223653 0.000000 4 H 6.316820 4.822399 3.224883 0.000000 5 H 6.117106 6.315496 6.116899 3.223805 0.000000 6 H 3.224683 4.821898 6.315709 4.821976 3.223602 7 N 3.059416 3.951092 5.270276 3.951635 3.058921 8 N 3.059211 1.045451 3.059034 3.951942 5.270047 9 N 5.271417 3.951690 3.059377 1.045405 3.058741 10 Al 1.635558 2.463328 4.771832 4.681543 4.771805 11 Al 4.771985 4.680212 4.771600 2.463365 1.635570 12 Al 4.772135 2.463314 1.635574 2.463737 4.771324 6 7 8 9 10 6 H 0.000000 7 N 1.045436 0.000000 8 N 3.951089 3.010881 0.000000 9 N 3.951469 3.011599 3.011764 0.000000 10 Al 2.463511 1.822899 1.822746 3.636147 0.000000 11 Al 2.463015 1.822677 3.634773 1.822703 3.285199 12 Al 4.680415 3.634987 1.822989 1.822943 3.285400 11 12 11 Al 0.000000 12 Al 3.284631 0.000000 Stoichiometry Al3H6N3 Framework group C1[X(Al3H6N3)] Deg. of freedom 30 Full point group C1 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 -3.531206 -0.074956 0.045643 2 1 0 -1.340396 -2.439844 -0.019056 3 1 0 1.829867 -3.020535 0.045546 4 1 0 2.783865 0.059355 -0.017924 5 1 0 1.700467 3.094995 0.045796 6 1 0 -1.442426 2.380974 -0.017512 7 7 0 -0.900963 1.486723 -0.009214 8 7 0 -0.837240 -1.523484 -0.009862 9 7 0 1.738734 0.036991 -0.009386 10 13 0 -1.896571 -0.040227 0.003070 11 13 0 0.913228 1.661996 0.002691 12 13 0 0.983044 -1.621893 0.003219 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1092302 2.1081088 1.0543865 Standard basis: LANL2MB (5D, 7F) There are 33 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. 33 basis functions, 99 primitive gaussians, 33 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 113.1751730166 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1359. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 33 RedAO= T NBF= 33 NBsUse= 33 1.00D-06 NBFU= 33 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1933765. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -171.765013714 A.U. after 16 cycles Convg = 0.4351D-08 -V/T = 2.0378 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1359. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001926011 -0.000098101 -0.000953691 2 1 0.000069916 0.000588342 -0.000029009 3 1 -0.000040402 -0.000096188 0.002144090 4 1 0.000303174 0.000518328 0.000014572 5 1 0.001529906 -0.001175942 -0.000942714 6 1 0.000140967 0.000505751 -0.000246347 7 7 0.000033321 0.000015308 -0.000517332 8 7 -0.000282054 0.000296144 0.000378449 9 7 0.000191081 0.000087532 0.000143683 10 13 0.002102640 -0.000647568 0.001235170 11 13 -0.001939230 0.000656607 0.001231237 12 13 -0.000183309 -0.000650213 -0.002458108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002458108 RMS 0.000973461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002083386 RMS 0.000545484 Search for a local minimum. Step number 13 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 Trust test= 1.35D+00 RLast= 1.39D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01245 0.06143 0.07033 0.07034 0.07034 Eigenvalues --- 0.07034 0.07034 0.07035 0.07035 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16001 Eigenvalues --- 0.18682 0.21991 0.22006 0.22040 0.32284 Eigenvalues --- 0.32285 0.48057 0.57678 0.57678 0.60432 Eigenvalues --- 0.63332 0.63347 0.68571 0.68580 0.68591 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.37301153D-05. Quartic linear search produced a step of 0.54818. Iteration 1 RMS(Cart)= 0.00789303 RMS(Int)= 0.00009434 Iteration 2 RMS(Cart)= 0.00004675 RMS(Int)= 0.00008263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09076 0.00208 0.00819 0.00457 0.01276 3.10351 R2 1.97562 0.00012 0.00092 -0.00013 0.00078 1.97640 R3 3.09079 0.00208 0.00820 0.00455 0.01275 3.10353 R4 1.97553 0.00017 0.00088 0.00013 0.00101 1.97654 R5 3.09078 0.00208 0.00819 0.00454 0.01274 3.10351 R6 1.97559 0.00015 0.00090 -0.00002 0.00088 1.97647 R7 3.44478 0.00011 0.00031 0.00216 0.00248 3.44726 R8 3.44436 0.00008 0.00047 0.00194 0.00241 3.44677 R9 3.44449 0.00017 0.00041 0.00221 0.00261 3.44710 R10 3.44495 -0.00006 0.00041 0.00167 0.00207 3.44702 R11 3.44441 0.00010 0.00049 0.00196 0.00245 3.44686 R12 3.44486 0.00000 0.00039 0.00181 0.00221 3.44707 A1 2.01938 0.00017 0.00036 0.00071 0.00092 2.02030 A2 2.01896 0.00021 0.00053 0.00086 0.00125 2.02021 A3 2.24481 -0.00038 -0.00074 -0.00151 -0.00228 2.24253 A4 2.01931 0.00020 0.00038 0.00103 0.00127 2.02057 A5 2.01896 0.00018 0.00041 0.00076 0.00103 2.01999 A6 2.24489 -0.00038 -0.00065 -0.00172 -0.00241 2.24248 A7 2.01946 0.00012 0.00037 0.00051 0.00074 2.02020 A8 2.01968 0.00006 0.00049 -0.00021 0.00014 2.01982 A9 2.24402 -0.00017 -0.00071 -0.00024 -0.00099 2.24303 A10 2.16980 -0.00021 -0.00001 -0.00103 -0.00123 2.16857 A11 2.16972 -0.00021 0.00008 -0.00113 -0.00124 2.16847 A12 1.94354 0.00041 0.00062 0.00206 0.00260 1.94614 A13 2.16942 -0.00014 0.00000 -0.00056 -0.00075 2.16867 A14 2.16917 -0.00010 0.00008 -0.00032 -0.00043 2.16873 A15 1.94445 0.00024 0.00064 0.00078 0.00133 1.94578 A16 2.16921 -0.00015 0.00014 -0.00068 -0.00073 2.16848 A17 2.16969 -0.00014 -0.00002 -0.00051 -0.00072 2.16897 A18 1.94417 0.00029 0.00056 0.00109 0.00156 1.94573 D1 -0.03249 0.00031 0.02542 -0.00474 0.02068 -0.01181 D2 3.12577 0.00018 0.00457 0.00161 0.00617 3.13195 D3 3.10093 0.00036 0.00563 0.00459 0.01022 3.11115 D4 -0.02400 0.00024 -0.01522 0.01094 -0.00428 -0.02828 D5 0.03312 -0.00033 -0.02552 0.00453 -0.02099 0.01213 D6 -3.12625 -0.00018 -0.00451 -0.00151 -0.00602 -3.13227 D7 -3.10030 -0.00038 -0.00574 -0.00480 -0.01054 -3.11084 D8 0.02352 -0.00023 0.01527 -0.01083 0.00444 0.02796 D9 0.03302 -0.00032 -0.02541 0.00456 -0.02085 0.01217 D10 -3.12524 -0.00019 -0.00457 -0.00178 -0.00635 -3.13159 D11 -3.10006 -0.00038 -0.00570 -0.00483 -0.01053 -3.11059 D12 0.02486 -0.00025 0.01515 -0.01117 0.00398 0.02884 D13 -0.03274 0.00032 0.02540 -0.00458 0.02082 -0.01192 D14 3.12505 0.00020 0.00456 0.00186 0.00642 3.13147 D15 3.10034 0.00038 0.00568 0.00481 0.01049 3.11084 D16 -0.02505 0.00026 -0.01515 0.01124 -0.00390 -0.02896 D17 -0.03326 0.00033 0.02550 -0.00443 0.02107 -0.01219 D18 3.12610 0.00018 0.00449 0.00161 0.00610 3.13220 D19 3.10008 0.00038 0.00575 0.00484 0.01059 3.11067 D20 -0.02374 0.00023 -0.01526 0.01088 -0.00438 -0.02812 D21 0.03235 -0.00031 -0.02539 0.00467 -0.02073 0.01163 D22 -3.12544 -0.00019 -0.00455 -0.00177 -0.00632 -3.13177 D23 -3.10099 -0.00036 -0.00564 -0.00461 -0.01025 -3.11124 D24 0.02441 -0.00024 0.01520 -0.01105 0.00415 0.02856 Item Value Threshold Converged? Maximum Force 0.002083 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.027711 0.001800 NO RMS Displacement 0.007899 0.001200 NO Predicted change in Energy=-7.707100D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.954516 0.002615 -0.490311 2 1 0 -0.191797 0.306994 2.633447 3 1 0 2.230877 0.002704 4.746841 4 1 0 4.421854 -1.110681 2.651269 5 1 0 4.904763 -1.798800 -0.467152 6 1 0 1.913808 -1.110713 -1.472719 7 7 0 1.964680 -0.931871 -0.443478 8 7 0 0.649183 -0.045974 2.121588 9 7 0 3.531346 -0.931806 2.132628 10 13 0 0.436734 -0.300916 0.327899 11 13 0 3.577279 -1.266727 0.340229 12 13 0 2.144230 -0.300695 3.135118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.229900 0.000000 3 H 6.129804 3.229300 0.000000 4 H 6.325687 4.826582 3.229773 0.000000 5 H 6.129990 6.326373 6.130319 3.229746 0.000000 6 H 3.229846 4.827428 6.326386 4.826756 3.229619 7 N 3.065479 3.956342 5.280502 3.955647 3.065325 8 N 3.065327 1.045864 3.065303 3.955656 5.280524 9 N 5.279765 3.955659 3.065720 1.045940 3.065422 10 Al 1.642308 2.465797 4.778931 4.683476 4.779021 11 Al 4.778932 4.684162 4.779382 2.465475 1.642309 12 Al 4.778908 2.465356 1.642319 2.465312 4.779248 6 7 8 9 10 6 H 0.000000 7 N 1.045901 0.000000 8 N 3.956259 3.015776 0.000000 9 N 3.955624 3.015090 3.015242 0.000000 10 Al 2.465713 1.824210 1.824129 3.637539 0.000000 11 Al 2.465411 1.823952 3.638300 1.824001 3.285721 12 Al 4.684163 3.638265 1.824087 1.824111 3.285729 11 12 11 Al 0.000000 12 Al 3.286070 0.000000 Stoichiometry Al3H6N3 Framework group C1[X(Al3H6N3)] Deg. of freedom 30 Full point group C1 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 -0.142838 3.536115 0.030756 2 1 0 -2.467992 1.294684 -0.012749 3 1 0 -2.991365 -1.891627 0.030607 4 1 0 0.112308 -2.784279 -0.011962 5 1 0 3.133972 -1.644550 0.030735 6 1 0 2.355500 1.489555 -0.011727 7 7 0 1.471551 0.930501 -0.010274 8 7 0 -1.541774 0.808940 -0.010699 9 7 0 0.070288 -1.739185 -0.010385 10 13 0 -0.076538 1.895360 0.004248 11 13 0 1.679964 -0.881448 0.004006 12 13 0 -1.603429 -1.014042 0.004349 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1060844 2.1053494 1.0528992 Standard basis: LANL2MB (5D, 7F) There are 33 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. 33 basis functions, 99 primitive gaussians, 33 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 113.0563652079 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1359. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 33 RedAO= T NBF= 33 NBsUse= 33 1.00D-06 NBFU= 33 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1933765. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -171.765103583 A.U. after 15 cycles Convg = 0.5117D-08 -V/T = 2.0379 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1359. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000322592 -0.000227761 -0.000087144 2 1 0.000311463 0.000122577 -0.000215265 3 1 -0.000065199 -0.000227850 0.000321021 4 1 -0.000227808 0.000282787 -0.000200584 5 1 0.000131806 -0.000374367 -0.000078107 6 1 0.000061486 0.000279021 0.000284531 7 7 0.000171864 0.000564342 -0.000149209 8 7 0.000191169 0.000592518 -0.000020568 9 7 0.000186812 0.000574753 -0.000078956 10 13 0.000595063 -0.000683706 0.000518627 11 13 -0.000818707 -0.000206041 0.000544165 12 13 -0.000215359 -0.000696274 -0.000838510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838510 RMS 0.000388834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000504674 RMS 0.000237634 Search for a local minimum. Step number 14 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 Trust test= 1.17D+00 RLast= 6.45D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01283 0.04516 0.07034 0.07034 0.07034 Eigenvalues --- 0.07034 0.07034 0.07035 0.07035 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.21571 0.21987 0.22014 0.22506 0.32284 Eigenvalues --- 0.32286 0.48547 0.57678 0.57678 0.59169 Eigenvalues --- 0.63341 0.63351 0.68572 0.68579 0.68592 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.18970731D-05. Quartic linear search produced a step of 0.27280. Iteration 1 RMS(Cart)= 0.00414618 RMS(Int)= 0.00001140 Iteration 2 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000545 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10351 0.00027 0.00348 -0.00004 0.00344 3.10695 R2 1.97640 -0.00031 0.00021 -0.00045 -0.00024 1.97616 R3 3.10353 0.00027 0.00348 -0.00005 0.00343 3.10696 R4 1.97654 -0.00034 0.00028 -0.00059 -0.00031 1.97623 R5 3.10351 0.00027 0.00347 -0.00005 0.00342 3.10693 R6 1.97647 -0.00033 0.00024 -0.00053 -0.00029 1.97618 R7 3.44726 -0.00046 0.00068 -0.00112 -0.00045 3.44681 R8 3.44677 -0.00043 0.00066 -0.00104 -0.00038 3.44639 R9 3.44710 -0.00044 0.00071 -0.00110 -0.00039 3.44671 R10 3.44702 -0.00050 0.00057 -0.00116 -0.00059 3.44643 R11 3.44686 -0.00047 0.00067 -0.00112 -0.00045 3.44641 R12 3.44707 -0.00050 0.00060 -0.00116 -0.00056 3.44651 A1 2.02030 0.00001 0.00025 -0.00007 0.00017 2.02048 A2 2.02021 0.00005 0.00034 0.00027 0.00061 2.02082 A3 2.24253 -0.00006 -0.00062 -0.00016 -0.00078 2.24175 A4 2.02057 0.00002 0.00035 0.00000 0.00034 2.02091 A5 2.01999 0.00006 0.00028 0.00035 0.00063 2.02062 A6 2.24248 -0.00008 -0.00066 -0.00032 -0.00097 2.24151 A7 2.02020 0.00003 0.00020 0.00020 0.00040 2.02060 A8 2.01982 0.00001 0.00004 0.00013 0.00016 2.01998 A9 2.24303 -0.00005 -0.00027 -0.00029 -0.00056 2.24247 A10 2.16857 -0.00003 -0.00034 -0.00014 -0.00049 2.16808 A11 2.16847 -0.00004 -0.00034 -0.00014 -0.00050 2.16798 A12 1.94614 0.00007 0.00071 0.00029 0.00099 1.94712 A13 2.16867 -0.00002 -0.00021 -0.00011 -0.00033 2.16833 A14 2.16873 -0.00002 -0.00012 -0.00014 -0.00027 2.16846 A15 1.94578 0.00004 0.00036 0.00025 0.00061 1.94639 A16 2.16848 -0.00003 -0.00020 -0.00012 -0.00033 2.16815 A17 2.16897 -0.00006 -0.00020 -0.00032 -0.00053 2.16844 A18 1.94573 0.00009 0.00043 0.00044 0.00086 1.94659 D1 -0.01181 0.00009 0.00564 0.00167 0.00731 -0.00450 D2 3.13195 0.00011 0.00168 0.00172 0.00340 3.13535 D3 3.11115 0.00028 0.00279 0.00439 0.00718 3.11833 D4 -0.02828 0.00030 -0.00117 0.00444 0.00328 -0.02500 D5 0.01213 -0.00010 -0.00573 -0.00180 -0.00752 0.00460 D6 -3.13227 -0.00011 -0.00164 -0.00163 -0.00327 -3.13554 D7 -3.11084 -0.00029 -0.00287 -0.00452 -0.00739 -3.11823 D8 0.02796 -0.00029 0.00121 -0.00435 -0.00314 0.02482 D9 0.01217 -0.00010 -0.00569 -0.00176 -0.00745 0.00472 D10 -3.13159 -0.00012 -0.00173 -0.00181 -0.00354 -3.13513 D11 -3.11059 -0.00029 -0.00287 -0.00454 -0.00742 -3.11801 D12 0.02884 -0.00031 0.00108 -0.00459 -0.00351 0.02533 D13 -0.01192 0.00010 0.00568 0.00173 0.00741 -0.00451 D14 3.13147 0.00012 0.00175 0.00184 0.00359 3.13505 D15 3.11084 0.00029 0.00286 0.00451 0.00737 3.11821 D16 -0.02896 0.00031 -0.00106 0.00462 0.00355 -0.02540 D17 -0.01219 0.00010 0.00575 0.00182 0.00757 -0.00462 D18 3.13220 0.00011 0.00166 0.00165 0.00332 3.13552 D19 3.11067 0.00029 0.00289 0.00455 0.00744 3.11811 D20 -0.02812 0.00029 -0.00120 0.00439 0.00319 -0.02493 D21 0.01163 -0.00009 -0.00565 -0.00166 -0.00732 0.00431 D22 -3.13177 -0.00011 -0.00172 -0.00177 -0.00349 -3.13526 D23 -3.11124 -0.00028 -0.00280 -0.00439 -0.00719 -3.11843 D24 0.02856 -0.00030 0.00113 -0.00450 -0.00337 0.02519 Item Value Threshold Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.014265 0.001800 NO RMS Displacement 0.004149 0.001200 NO Predicted change in Energy=-1.466089D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.957698 -0.004311 -0.489601 2 1 0 -0.190666 0.311613 2.632645 3 1 0 2.228947 -0.004298 4.749438 4 1 0 4.423053 -1.106254 2.650568 5 1 0 4.903823 -1.806348 -0.466500 6 1 0 1.914940 -1.106391 -1.473638 7 7 0 1.965406 -0.929808 -0.444142 8 7 0 0.649584 -0.043634 2.121423 9 7 0 3.532086 -0.929669 2.132265 10 13 0 0.437525 -0.300538 0.328179 11 13 0 3.577150 -1.265894 0.340329 12 13 0 2.144289 -0.300335 3.134394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.230568 0.000000 3 H 6.132066 3.230347 0.000000 4 H 6.326723 4.826704 3.230118 0.000000 5 H 6.132316 6.328055 6.132565 3.230695 0.000000 6 H 3.230318 4.827616 6.327708 4.826977 3.230741 7 N 3.066455 3.956816 5.281978 3.955805 3.066451 8 N 3.066325 1.045738 3.066333 3.955784 5.282335 9 N 5.280968 3.956013 3.066607 1.045775 3.066563 10 Al 1.644129 2.465749 4.779590 4.682639 4.779832 11 Al 4.779667 4.683981 4.780116 2.465409 1.644119 12 Al 4.779465 2.465410 1.644133 2.465027 4.780119 6 7 8 9 10 6 H 0.000000 7 N 1.045749 0.000000 8 N 3.956646 3.016424 0.000000 9 N 3.955872 3.015353 3.015625 0.000000 10 Al 2.465501 1.823973 1.823923 3.636872 0.000000 11 Al 2.465534 1.823751 3.638249 1.823763 3.284707 12 Al 4.683618 3.637877 1.823773 1.823815 3.284492 11 12 11 Al 0.000000 12 Al 3.285146 0.000000 Stoichiometry Al3H6N3 Framework group C1[X(Al3H6N3)] Deg. of freedom 30 Full point group C1 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 -0.460559 3.510119 0.022287 2 1 0 -2.574705 1.067581 -0.008788 3 1 0 -2.809924 -2.154042 0.022135 4 1 0 0.362164 -2.762808 -0.008303 5 1 0 3.270561 -1.356506 0.022186 6 1 0 2.211875 1.695698 -0.008176 7 7 0 1.382102 1.059249 -0.008989 8 7 0 -1.608715 0.667041 -0.009241 9 7 0 0.226484 -1.725873 -0.009060 10 13 0 -0.246694 1.880063 0.003859 11 13 0 1.752030 -0.726545 0.003727 12 13 0 -1.505221 -1.153746 0.003929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1068472 2.1057028 1.0531654 Standard basis: LANL2MB (5D, 7F) There are 33 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. 33 basis functions, 99 primitive gaussians, 33 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 113.0543781053 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1359. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 33 RedAO= T NBF= 33 NBsUse= 33 1.00D-06 NBFU= 33 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 integrals in memory in canonical form, NReq= 1933765. SCF Done: E(RB+HF-LYP) = -171.765125778 A.U. after 10 cycles Convg = 0.1759D-08 -V/T = 2.0379 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1359. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000123201 -0.000216868 0.000140552 2 1 0.000202557 0.000025866 -0.000148445 3 1 -0.000052211 -0.000218200 -0.000173324 4 1 -0.000175809 0.000132281 -0.000145710 5 1 -0.000218061 -0.000113115 0.000145481 6 1 0.000033228 0.000133794 0.000201240 7 7 0.000041238 0.000689650 0.000090676 8 7 0.000317908 0.000537655 -0.000295694 9 7 0.000224364 0.000611981 -0.000061407 10 13 -0.000040136 -0.000549112 0.000171193 11 13 -0.000259373 -0.000474404 0.000147612 12 13 -0.000196906 -0.000559529 -0.000072175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689650 RMS 0.000280480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000461058 RMS 0.000188136 Search for a local minimum. Step number 15 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 Trust test= 1.51D+00 RLast= 2.89D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01329 0.01936 0.07034 0.07034 0.07034 Eigenvalues --- 0.07034 0.07034 0.07035 0.07042 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.21820 0.21987 0.22082 0.27571 0.32286 Eigenvalues --- 0.32287 0.48472 0.57065 0.57678 0.57678 Eigenvalues --- 0.63346 0.63569 0.68572 0.68579 0.68841 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.69933575D-05. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01049035 RMS(Int)= 0.00005475 Iteration 2 RMS(Cart)= 0.00006081 RMS(Int)= 0.00001117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10695 -0.00021 0.00688 -0.00171 0.00518 3.11213 R2 1.97616 -0.00023 -0.00048 0.00005 -0.00042 1.97573 R3 3.10696 -0.00021 0.00686 -0.00169 0.00517 3.11213 R4 1.97623 -0.00024 -0.00062 0.00003 -0.00059 1.97563 R5 3.10693 -0.00021 0.00684 -0.00167 0.00517 3.11210 R6 1.97618 -0.00022 -0.00058 0.00016 -0.00041 1.97576 R7 3.44681 -0.00046 -0.00090 -0.00119 -0.00208 3.44473 R8 3.44639 -0.00025 -0.00076 -0.00037 -0.00113 3.44526 R9 3.44671 -0.00046 -0.00078 -0.00117 -0.00195 3.44476 R10 3.44643 -0.00030 -0.00118 -0.00046 -0.00164 3.44479 R11 3.44641 -0.00032 -0.00090 -0.00054 -0.00144 3.44497 R12 3.44651 -0.00035 -0.00112 -0.00062 -0.00174 3.44477 A1 2.02048 -0.00005 0.00035 -0.00043 -0.00007 2.02040 A2 2.02082 -0.00004 0.00121 -0.00057 0.00065 2.02147 A3 2.24175 0.00010 -0.00156 0.00109 -0.00050 2.24125 A4 2.02091 -0.00007 0.00068 -0.00081 -0.00012 2.02079 A5 2.02062 -0.00003 0.00126 -0.00036 0.00090 2.02153 A6 2.24151 0.00010 -0.00194 0.00126 -0.00071 2.24080 A7 2.02060 0.00004 0.00079 0.00040 0.00120 2.02179 A8 2.01998 0.00006 0.00032 0.00076 0.00109 2.02107 A9 2.24247 -0.00010 -0.00112 -0.00107 -0.00221 2.24026 A10 2.16808 0.00006 -0.00098 0.00073 -0.00024 2.16784 A11 2.16798 0.00006 -0.00099 0.00079 -0.00020 2.16777 A12 1.94712 -0.00012 0.00198 -0.00152 0.00043 1.94755 A13 2.16833 0.00002 -0.00067 0.00015 -0.00052 2.16782 A14 2.16846 -0.00002 -0.00055 -0.00049 -0.00103 2.16743 A15 1.94639 0.00000 0.00122 0.00034 0.00152 1.94791 A16 2.16815 0.00001 -0.00067 0.00012 -0.00054 2.16761 A17 2.16844 -0.00003 -0.00106 -0.00033 -0.00139 2.16706 A18 1.94659 0.00002 0.00173 0.00021 0.00191 1.94850 D1 -0.00450 0.00002 0.01462 -0.00105 0.01356 0.00906 D2 3.13535 0.00007 0.00680 0.00128 0.00808 -3.13976 D3 3.11833 0.00022 0.01436 0.00500 0.01937 3.13770 D4 -0.02500 0.00026 0.00655 0.00734 0.01389 -0.01112 D5 0.00460 -0.00002 -0.01504 0.00107 -0.01398 -0.00937 D6 -3.13554 -0.00006 -0.00654 -0.00121 -0.00776 3.13989 D7 -3.11823 -0.00022 -0.01478 -0.00499 -0.01978 -3.13801 D8 0.02482 -0.00026 -0.00628 -0.00727 -0.01356 0.01126 D9 0.00472 -0.00003 -0.01490 0.00098 -0.01392 -0.00921 D10 -3.13513 -0.00007 -0.00709 -0.00136 -0.00844 3.13962 D11 -3.11801 -0.00022 -0.01483 -0.00513 -0.01996 -3.13796 D12 0.02533 -0.00027 -0.00702 -0.00746 -0.01447 0.01086 D13 -0.00451 0.00002 0.01482 -0.00110 0.01373 0.00922 D14 3.13505 0.00007 0.00718 0.00139 0.00858 -3.13955 D15 3.11821 0.00022 0.01475 0.00500 0.01976 3.13797 D16 -0.02540 0.00027 0.00710 0.00750 0.01460 -0.01080 D17 -0.00462 0.00003 0.01514 -0.00106 0.01407 0.00945 D18 3.13552 0.00006 0.00664 0.00122 0.00785 -3.13981 D19 3.11811 0.00022 0.01488 0.00511 0.01998 3.13809 D20 -0.02493 0.00026 0.00638 0.00739 0.01376 -0.01117 D21 0.00431 -0.00002 -0.01463 0.00117 -0.01346 -0.00915 D22 -3.13526 -0.00007 -0.00698 -0.00132 -0.00831 3.13962 D23 -3.11843 -0.00022 -0.01438 -0.00500 -0.01937 -3.13780 D24 0.02519 -0.00027 -0.00673 -0.00749 -0.01422 0.01097 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.034368 0.001800 NO RMS Displacement 0.010503 0.001200 NO Predicted change in Energy=-1.352809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.964961 -0.021957 -0.487246 2 1 0 -0.186993 0.322496 2.629655 3 1 0 2.223769 -0.022309 4.753748 4 1 0 4.426717 -1.095621 2.649004 5 1 0 4.899439 -1.824535 -0.463614 6 1 0 1.917583 -1.095563 -1.474765 7 7 0 1.967177 -0.922667 -0.444824 8 7 0 0.651996 -0.036686 2.119575 9 7 0 3.534956 -0.922828 2.131422 10 13 0 0.438234 -0.300562 0.328597 11 13 0 3.576168 -1.264849 0.341268 12 13 0 2.144355 -0.300789 3.132539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.230937 0.000000 3 H 6.134820 3.231476 0.000000 4 H 6.329219 4.826775 3.230314 0.000000 5 H 6.135228 6.328495 6.134175 3.231590 0.000000 6 H 3.230616 4.825598 6.327717 4.827135 3.231918 7 N 3.067655 3.955161 5.282200 3.956138 3.067879 8 N 3.067618 1.045513 3.067498 3.956028 5.282995 9 N 5.283772 3.956258 3.067041 1.045460 3.067426 10 Al 1.646868 2.464545 4.779908 4.682351 4.780423 11 Al 4.780488 4.681641 4.779421 2.465303 1.646855 12 Al 4.780004 2.465068 1.646869 2.464699 4.779603 6 7 8 9 10 6 H 0.000000 7 N 1.045529 0.000000 8 N 3.955023 3.015095 0.000000 9 N 3.956049 3.015788 3.016098 0.000000 10 Al 2.464267 1.822871 1.822889 3.636906 0.000000 11 Al 2.465267 1.823152 3.636143 1.823000 3.282779 12 Al 4.680849 3.635334 1.822905 1.822893 3.282216 11 12 11 Al 0.000000 12 Al 3.281873 0.000000 Stoichiometry Al3H6N3 Framework group C1[X(Al3H6N3)] Deg. of freedom 30 Full point group C1 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 -3.453250 -0.788864 -0.001093 2 1 0 -1.896021 2.042036 -0.001118 3 1 0 1.043497 3.384298 -0.001007 4 1 0 2.716896 0.621209 -0.000861 5 1 0 2.409867 -2.595763 -0.000900 6 1 0 -0.821365 -2.662378 -0.000679 7 7 0 -0.512898 -1.663399 0.003872 8 7 0 -1.184575 1.275929 0.003681 9 7 0 1.697819 0.387870 0.003805 10 13 0 -1.847756 -0.422036 -0.001867 11 13 0 1.289444 -1.388791 -0.001986 12 13 0 0.558155 1.810570 -0.001827 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1088938 2.1075246 1.0541084 Standard basis: LANL2MB (5D, 7F) There are 33 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. 33 basis functions, 99 primitive gaussians, 33 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 113.0766500943 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1359. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 33 RedAO= T NBF= 33 NBsUse= 33 1.00D-06 NBFU= 33 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.80D-02 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1933765. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -171.765164322 A.U. after 16 cycles Convg = 0.5611D-08 -V/T = 2.0379 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1359. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000815479 -0.000114572 0.000459971 2 1 0.000056403 -0.000183776 0.000029016 3 1 -0.000045578 -0.000109790 -0.000930660 4 1 -0.000088645 -0.000144715 -0.000025585 5 1 -0.000742413 0.000368417 0.000444495 6 1 0.000004429 -0.000145235 0.000111687 7 7 0.000177487 0.000490781 0.000082164 8 7 0.000149555 0.000434533 -0.000234873 9 7 -0.000017711 0.000490716 -0.000242679 10 13 -0.001104979 -0.000158370 -0.000499549 11 13 0.000859360 -0.000795944 -0.000539022 12 13 -0.000063388 -0.000132046 0.001345034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001345034 RMS 0.000488465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000942067 RMS 0.000241913 Search for a local minimum. Step number 16 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 Trust test= 2.85D+00 RLast= 7.20D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01187 0.01450 0.07034 0.07034 0.07034 Eigenvalues --- 0.07034 0.07034 0.07034 0.07049 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16010 0.16014 Eigenvalues --- 0.21259 0.21995 0.22431 0.24339 0.32285 Eigenvalues --- 0.32288 0.48177 0.57678 0.57678 0.60956 Eigenvalues --- 0.63343 0.63539 0.68574 0.68590 0.68729 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.81274152D-05. Quartic linear search produced a step of -0.06227. Iteration 1 RMS(Cart)= 0.00140837 RMS(Int)= 0.00000509 Iteration 2 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11213 -0.00094 -0.00032 -0.00228 -0.00260 3.10953 R2 1.97573 -0.00009 0.00003 -0.00018 -0.00016 1.97558 R3 3.11213 -0.00094 -0.00032 -0.00228 -0.00260 3.10953 R4 1.97563 -0.00006 0.00004 -0.00016 -0.00012 1.97551 R5 3.11210 -0.00094 -0.00032 -0.00228 -0.00260 3.10950 R6 1.97576 -0.00009 0.00003 -0.00018 -0.00015 1.97561 R7 3.44473 0.00006 0.00013 -0.00037 -0.00024 3.44449 R8 3.44526 -0.00004 0.00007 -0.00037 -0.00030 3.44496 R9 3.44476 0.00002 0.00012 -0.00040 -0.00027 3.44449 R10 3.44479 0.00006 0.00010 -0.00031 -0.00021 3.44458 R11 3.44497 0.00000 0.00009 -0.00036 -0.00027 3.44470 R12 3.44477 0.00011 0.00011 -0.00028 -0.00017 3.44460 A1 2.02040 -0.00005 0.00000 -0.00003 -0.00003 2.02037 A2 2.02147 -0.00013 -0.00004 -0.00033 -0.00037 2.02109 A3 2.24125 0.00018 0.00003 0.00044 0.00046 2.24171 A4 2.02079 -0.00001 0.00001 0.00009 0.00009 2.02089 A5 2.02153 -0.00012 -0.00006 -0.00027 -0.00033 2.02120 A6 2.24080 0.00012 0.00004 0.00026 0.00030 2.24110 A7 2.02179 -0.00014 -0.00007 -0.00027 -0.00036 2.02144 A8 2.02107 -0.00008 -0.00007 -0.00002 -0.00009 2.02097 A9 2.24026 0.00022 0.00014 0.00038 0.00051 2.24076 A10 2.16784 0.00007 0.00002 0.00019 0.00020 2.16804 A11 2.16777 0.00006 0.00001 0.00012 0.00012 2.16790 A12 1.94755 -0.00013 -0.00003 -0.00027 -0.00030 1.94725 A13 2.16782 0.00009 0.00003 0.00018 0.00021 2.16802 A14 2.16743 0.00012 0.00006 0.00026 0.00032 2.16774 A15 1.94791 -0.00020 -0.00009 -0.00040 -0.00049 1.94742 A16 2.16761 0.00008 0.00003 0.00013 0.00016 2.16776 A17 2.16706 0.00011 0.00009 0.00017 0.00025 2.16730 A18 1.94850 -0.00019 -0.00012 -0.00026 -0.00038 1.94812 D1 0.00906 -0.00010 -0.00084 -0.00609 -0.00693 0.00213 D2 -3.13976 -0.00003 -0.00050 -0.00017 -0.00067 -3.14043 D3 3.13770 0.00005 -0.00121 0.00225 0.00104 3.13875 D4 -0.01112 0.00012 -0.00086 0.00817 0.00730 -0.00381 D5 -0.00937 0.00011 0.00087 0.00609 0.00696 -0.00241 D6 3.13989 0.00003 0.00048 0.00018 0.00067 3.14056 D7 -3.13801 -0.00004 0.00123 -0.00225 -0.00102 -3.13903 D8 0.01126 -0.00013 0.00084 -0.00816 -0.00732 0.00394 D9 -0.00921 0.00011 0.00087 0.00607 0.00693 -0.00227 D10 3.13962 0.00004 0.00053 0.00015 0.00067 3.14029 D11 -3.13796 -0.00004 0.00124 -0.00228 -0.00104 -3.13900 D12 0.01086 -0.00012 0.00090 -0.00820 -0.00730 0.00356 D13 0.00922 -0.00011 -0.00085 -0.00610 -0.00695 0.00226 D14 -3.13955 -0.00004 -0.00053 -0.00013 -0.00067 -3.14022 D15 3.13797 0.00004 -0.00123 0.00225 0.00102 3.13899 D16 -0.01080 0.00012 -0.00091 0.00822 0.00731 -0.00349 D17 0.00945 -0.00011 -0.00088 -0.00609 -0.00696 0.00249 D18 -3.13981 -0.00003 -0.00049 -0.00018 -0.00067 -3.14048 D19 3.13809 0.00004 -0.00124 0.00227 0.00102 3.13912 D20 -0.01117 0.00012 -0.00086 0.00818 0.00732 -0.00385 D21 -0.00915 0.00011 0.00084 0.00611 0.00695 -0.00220 D22 3.13962 0.00003 0.00052 0.00015 0.00067 3.14029 D23 -3.13780 -0.00005 0.00121 -0.00224 -0.00103 -3.13883 D24 0.01097 -0.00012 0.00089 -0.00820 -0.00732 0.00366 Item Value Threshold Converged? Maximum Force 0.000942 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.003500 0.001800 NO RMS Displacement 0.001410 0.001200 NO Predicted change in Energy=-9.066780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.963608 -0.021597 -0.486674 2 1 0 -0.186859 0.321774 2.629760 3 1 0 2.223788 -0.021906 4.752332 4 1 0 4.426163 -1.096193 2.648755 5 1 0 4.898571 -1.823514 -0.463183 6 1 0 1.917608 -1.096160 -1.474193 7 7 0 1.967786 -0.920831 -0.444773 8 7 0 0.652711 -0.034983 2.119102 9 7 0 3.535137 -0.920976 2.130850 10 13 0 0.437684 -0.302308 0.328935 11 13 0 3.575716 -1.266657 0.341530 12 13 0 2.143741 -0.302519 3.132919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.230078 0.000000 3 H 6.132428 3.230271 0.000000 4 H 6.327345 4.826071 3.229486 0.000000 5 H 6.132910 6.326938 6.132034 3.230530 0.000000 6 H 3.229749 4.825116 6.325929 4.826132 3.230685 7 N 3.066504 3.954657 5.280483 3.955285 3.066704 8 N 3.066388 1.045430 3.066326 3.955456 5.281511 9 N 5.281952 3.955577 3.065963 1.045397 3.066355 10 Al 1.645490 2.464412 4.778622 4.681856 4.779228 11 Al 4.779284 4.681461 4.778314 2.464875 1.645478 12 Al 4.778702 2.464672 1.645493 2.464504 4.778542 6 7 8 9 10 6 H 0.000000 7 N 1.045449 0.000000 8 N 3.954470 3.014565 0.000000 9 N 3.955176 3.015032 3.015543 0.000000 10 Al 2.464071 1.822747 1.822744 3.636462 0.000000 11 Al 2.464800 1.822994 3.636034 1.822857 3.282890 12 Al 4.680436 3.634990 1.822792 1.822804 3.282218 11 12 11 Al 0.000000 12 Al 3.282068 0.000000 Stoichiometry Al3H6N3 Framework group C1[X(Al3H6N3)] Deg. of freedom 30 Full point group C1 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 -3.335317 -1.188738 -0.002219 2 1 0 -2.122506 1.805004 -0.000959 3 1 0 0.638236 3.482188 -0.002147 4 1 0 2.624659 0.935877 -0.000715 5 1 0 2.697207 -2.293838 -0.002043 6 1 0 -0.502516 -2.740035 -0.000526 7 7 0 -0.313749 -1.711770 0.001474 8 7 0 -1.326142 1.127712 0.001288 9 7 0 1.640076 0.584528 0.001402 10 13 0 -1.785357 -0.636237 -0.000506 11 13 0 1.443808 -1.227731 -0.000615 12 13 0 0.341467 1.863679 -0.000459 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1091627 2.1078757 1.0542600 Standard basis: LANL2MB (5D, 7F) There are 33 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. 33 basis functions, 99 primitive gaussians, 33 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 113.0941896598 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1359. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 33 RedAO= T NBF= 33 NBsUse= 33 1.00D-06 NBFU= 33 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 integrals in memory in canonical form, NReq= 1933765. SCF Done: E(RB+HF-LYP) = -171.765168411 A.U. after 9 cycles Convg = 0.5570D-08 -V/T = 2.0379 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1359. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000493406 -0.000104770 0.000280661 2 1 -0.000002105 -0.000058306 0.000041702 3 1 -0.000035900 -0.000101147 -0.000568868 4 1 0.000008011 -0.000061560 0.000026930 5 1 -0.000471342 0.000195441 0.000267122 6 1 0.000033834 -0.000068410 0.000021059 7 7 0.000129115 0.000133565 -0.000056938 8 7 0.000211246 0.000116258 0.000018584 9 7 -0.000214321 0.000223375 -0.000136507 10 13 -0.000753918 0.000051434 -0.000380384 11 13 0.000581712 -0.000386132 -0.000422300 12 13 0.000020264 0.000060253 0.000908938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908938 RMS 0.000309053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000578847 RMS 0.000157126 Search for a local minimum. Step number 17 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 Trust test= 4.51D-01 RLast= 2.53D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01044 0.01305 0.07000 0.07034 0.07034 Eigenvalues --- 0.07034 0.07034 0.07034 0.07034 0.15846 Eigenvalues --- 0.16000 0.16000 0.16001 0.16010 0.16033 Eigenvalues --- 0.16930 0.21950 0.22370 0.23055 0.32286 Eigenvalues --- 0.32290 0.47992 0.57678 0.57678 0.58737 Eigenvalues --- 0.63354 0.63648 0.68579 0.68636 0.69174 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09792253D-05. Quartic linear search produced a step of -0.53660. Iteration 1 RMS(Cart)= 0.00169594 RMS(Int)= 0.00000528 Iteration 2 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10953 -0.00058 0.00140 -0.00315 -0.00176 3.10777 R2 1.97558 0.00000 0.00008 -0.00031 -0.00022 1.97536 R3 3.10953 -0.00058 0.00140 -0.00315 -0.00175 3.10778 R4 1.97551 0.00003 0.00006 -0.00021 -0.00015 1.97536 R5 3.10950 -0.00058 0.00140 -0.00315 -0.00175 3.10775 R6 1.97561 -0.00001 0.00008 -0.00030 -0.00022 1.97539 R7 3.44449 0.00016 0.00013 -0.00075 -0.00062 3.44387 R8 3.44496 -0.00002 0.00016 -0.00100 -0.00084 3.44412 R9 3.44449 0.00021 0.00015 -0.00079 -0.00064 3.44385 R10 3.44458 -0.00001 0.00011 -0.00085 -0.00074 3.44384 R11 3.44470 0.00013 0.00014 -0.00088 -0.00074 3.44396 R12 3.44460 0.00004 0.00009 -0.00079 -0.00070 3.44390 A1 2.02037 0.00006 0.00002 -0.00003 -0.00001 2.02036 A2 2.02109 -0.00005 0.00020 -0.00055 -0.00035 2.02074 A3 2.24171 0.00000 -0.00025 0.00056 0.00030 2.24202 A4 2.02089 -0.00003 -0.00005 -0.00005 -0.00011 2.02078 A5 2.02120 -0.00009 0.00018 -0.00059 -0.00042 2.02078 A6 2.24110 0.00013 -0.00016 0.00063 0.00046 2.24156 A7 2.02144 -0.00012 0.00019 -0.00062 -0.00043 2.02100 A8 2.02097 -0.00013 0.00005 -0.00047 -0.00042 2.02055 A9 2.24076 0.00024 -0.00027 0.00107 0.00079 2.24156 A10 2.16804 0.00000 -0.00011 0.00024 0.00014 2.16817 A11 2.16790 0.00004 -0.00007 0.00024 0.00017 2.16807 A12 1.94725 -0.00004 0.00016 -0.00049 -0.00034 1.94691 A13 2.16802 0.00003 -0.00011 0.00033 0.00021 2.16824 A14 2.16774 0.00007 -0.00017 0.00051 0.00034 2.16809 A15 1.94742 -0.00010 0.00027 -0.00084 -0.00059 1.94683 A16 2.16776 0.00010 -0.00008 0.00035 0.00026 2.16802 A17 2.16730 0.00013 -0.00013 0.00061 0.00048 2.16778 A18 1.94812 -0.00023 0.00020 -0.00096 -0.00077 1.94735 D1 0.00213 -0.00003 0.00372 0.00267 0.00639 0.00852 D2 -3.14043 -0.00002 0.00036 -0.00081 -0.00044 -3.14088 D3 3.13875 0.00004 -0.00056 -0.00183 -0.00239 3.13635 D4 -0.00381 0.00004 -0.00392 -0.00531 -0.00923 -0.01304 D5 -0.00241 0.00003 -0.00374 -0.00256 -0.00630 -0.00871 D6 3.14056 0.00002 -0.00036 0.00073 0.00037 3.14093 D7 -3.13903 -0.00003 0.00055 0.00194 0.00249 -3.13654 D8 0.00394 -0.00004 0.00393 0.00523 0.00916 0.01310 D9 -0.00227 0.00003 -0.00372 -0.00260 -0.00632 -0.00859 D10 3.14029 0.00003 -0.00036 0.00088 0.00052 3.14081 D11 -3.13900 -0.00003 0.00056 0.00195 0.00251 -3.13649 D12 0.00356 -0.00003 0.00392 0.00543 0.00935 0.01291 D13 0.00226 -0.00003 0.00373 0.00262 0.00635 0.00862 D14 -3.14022 -0.00003 0.00036 -0.00090 -0.00054 -3.14076 D15 3.13899 0.00003 -0.00055 -0.00193 -0.00247 3.13652 D16 -0.00349 0.00003 -0.00392 -0.00545 -0.00937 -0.01286 D17 0.00249 -0.00003 0.00374 0.00255 0.00628 0.00877 D18 -3.14048 -0.00002 0.00036 -0.00074 -0.00038 -3.14086 D19 3.13912 0.00003 -0.00055 -0.00196 -0.00251 3.13660 D20 -0.00385 0.00004 -0.00393 -0.00525 -0.00918 -0.01303 D21 -0.00220 0.00003 -0.00373 -0.00269 -0.00642 -0.00861 D22 3.14029 0.00003 -0.00036 0.00084 0.00048 3.14077 D23 -3.13883 -0.00004 0.00055 0.00183 0.00238 -3.13645 D24 0.00366 -0.00004 0.00393 0.00535 0.00928 0.01293 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.004857 0.001800 NO RMS Displacement 0.001698 0.001200 NO Predicted change in Energy=-7.103939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.962348 -0.021152 -0.486184 2 1 0 -0.186316 0.320988 2.629664 3 1 0 2.223847 -0.021373 4.751292 4 1 0 4.425172 -1.096454 2.648294 5 1 0 4.897859 -1.822543 -0.462826 6 1 0 1.917724 -1.096521 -1.473495 7 7 0 1.967168 -0.923087 -0.443836 8 7 0 0.652538 -0.037553 2.119320 9 7 0 3.533613 -0.923139 2.130827 10 13 0 0.438625 -0.300196 0.328671 11 13 0 3.576184 -1.264530 0.341127 12 13 0 2.144372 -0.300307 3.132505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.229210 0.000000 3 H 6.130497 3.229149 0.000000 4 H 6.325077 4.824449 3.228658 0.000000 5 H 6.130872 6.325113 6.130382 3.229505 0.000000 6 H 3.228934 4.824130 6.324368 4.824566 3.229515 7 N 3.065509 3.953684 5.279046 3.953872 3.065670 8 N 3.065416 1.045313 3.065380 3.953967 5.279812 9 N 5.279772 3.954056 3.065209 1.045317 3.065474 10 Al 1.644560 2.463938 4.777483 4.680517 4.777947 11 Al 4.777940 4.680564 4.777427 2.464153 1.644550 12 Al 4.777504 2.463932 1.644565 2.463810 4.777583 6 7 8 9 10 6 H 0.000000 7 N 1.045333 0.000000 8 N 3.953533 3.013667 0.000000 9 N 3.953770 3.013741 3.014131 0.000000 10 Al 2.463670 1.822417 1.822406 3.635213 0.000000 11 Al 2.464056 1.822549 3.635265 1.822467 3.282434 12 Al 4.679803 3.634483 1.822403 1.822435 3.281929 11 12 11 Al 0.000000 12 Al 3.282012 0.000000 Stoichiometry Al3H6N3 Framework group C1[X(Al3H6N3)] Deg. of freedom 30 Full point group C1 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 -3.085529 -1.734403 -0.002331 2 1 0 -2.396130 1.420358 0.000221 3 1 0 0.040805 3.539023 -0.002238 4 1 0 2.428004 1.365200 0.000291 5 1 0 3.044938 -1.804830 -0.002177 6 1 0 -0.032265 -2.784922 0.000438 7 7 0 -0.020032 -1.739668 0.004489 8 7 0 -1.496970 0.887278 0.004392 9 7 0 1.516962 0.852683 0.004435 10 13 0 -1.651960 -0.928514 -0.002234 11 13 0 1.630258 -0.966246 -0.002285 12 13 0 0.021737 1.894569 -0.002205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1096901 2.1089591 1.0546678 Standard basis: LANL2MB (5D, 7F) There are 33 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. 33 basis functions, 99 primitive gaussians, 33 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 113.1241492645 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1359. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 33 RedAO= T NBF= 33 NBsUse= 33 1.00D-06 NBFU= 33 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 integrals in memory in canonical form, NReq= 1933765. SCF Done: E(RB+HF-LYP) = -171.765155996 A.U. after 10 cycles Convg = 0.2998D-08 -V/T = 2.0379 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1539 LenC2= 169 LenP2D= 1359. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000300511 -0.000024484 0.000161208 2 1 -0.000130445 -0.000085836 0.000082972 3 1 -0.000007995 -0.000021834 -0.000335035 4 1 0.000063886 -0.000151675 0.000053042 5 1 -0.000258128 0.000150252 0.000156125 6 1 -0.000012514 -0.000157126 -0.000103987 7 7 0.000173522 0.000510702 -0.000020079 8 7 0.000031019 0.000527386 -0.000140039 9 7 0.000262337 0.000460505 -0.000139298 10 13 -0.000699723 -0.000295903 -0.000273188 11 13 0.000362038 -0.000630142 -0.000260387 12 13 -0.000084509 -0.000281847 0.000818666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818666 RMS 0.000304365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000346746 RMS 0.000138177 Search for a local minimum. Step number 18 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 18 17 Trust test=-1.75D+00 RLast= 2.84D-02 DXMaxT set to 5.00D-01 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= 0.00006109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10777 -0.00034 0.00000 -0.00017 -0.00017 3.10760 R2 1.97536 0.00012 0.00000 0.00006 0.00006 1.97541 R3 3.10778 -0.00033 0.00000 -0.00017 -0.00017 3.10761 R4 1.97536 0.00011 0.00000 0.00005 0.00005 1.97542 R5 3.10775 -0.00033 0.00000 -0.00017 -0.00017 3.10758 R6 1.97539 0.00013 0.00000 0.00006 0.00006 1.97546 R7 3.44387 0.00023 0.00000 0.00012 0.00012 3.44399 R8 3.44412 0.00017 0.00000 0.00009 0.00009 3.44420 R9 3.44385 0.00023 0.00000 0.00012 0.00012 3.44396 R10 3.44384 0.00035 0.00000 0.00017 0.00017 3.44402 R11 3.44396 0.00019 0.00000 0.00010 0.00010 3.44406 R12 3.44390 0.00034 0.00000 0.00017 0.00017 3.44407 A1 2.02036 -0.00002 0.00000 -0.00001 -0.00001 2.02035 A2 2.02074 -0.00009 0.00000 -0.00004 -0.00004 2.02069 A3 2.24202 0.00011 0.00000 0.00005 0.00005 2.24207 A4 2.02078 0.00000 0.00000 0.00000 0.00000 2.02078 A5 2.02078 -0.00001 0.00000 -0.00001 -0.00001 2.02077 A6 2.24156 0.00002 0.00000 0.00001 0.00001 2.24156 A7 2.02100 -0.00004 0.00000 -0.00002 -0.00002 2.02098 A8 2.02055 0.00002 0.00000 0.00001 0.00001 2.02056 A9 2.24156 0.00002 0.00000 0.00001 0.00001 2.24157 A10 2.16817 0.00003 0.00000 0.00002 0.00002 2.16819 A11 2.16807 0.00003 0.00000 0.00002 0.00002 2.16809 A12 1.94691 -0.00006 0.00000 -0.00003 -0.00003 1.94688 A13 2.16824 0.00002 0.00000 0.00001 0.00001 2.16825 A14 2.16809 0.00002 0.00000 0.00001 0.00001 2.16810 A15 1.94683 -0.00004 0.00000 -0.00002 -0.00002 1.94681 A16 2.16802 0.00002 0.00000 0.00001 0.00001 2.16803 A17 2.16778 0.00002 0.00000 0.00001 0.00001 2.16779 A18 1.94735 -0.00004 0.00000 -0.00002 -0.00002 1.94734 D1 0.00852 -0.00010 0.00000 -0.00005 -0.00005 0.00847 D2 -3.14088 -0.00002 0.00000 -0.00001 -0.00001 -3.14088 D3 3.13635 0.00006 0.00000 0.00003 0.00003 3.13638 D4 -0.01304 0.00014 0.00000 0.00007 0.00007 -0.01297 D5 -0.00871 0.00011 0.00000 0.00005 0.00005 -0.00865 D6 3.14093 0.00002 0.00000 0.00001 0.00001 3.14093 D7 -3.13654 -0.00005 0.00000 -0.00003 -0.00003 -3.13657 D8 0.01310 -0.00014 0.00000 -0.00007 -0.00007 0.01302 D9 -0.00859 0.00010 0.00000 0.00005 0.00005 -0.00854 D10 3.14081 0.00002 0.00000 0.00001 0.00001 3.14082 D11 -3.13649 -0.00006 0.00000 -0.00003 -0.00003 -3.13652 D12 0.01291 -0.00014 0.00000 -0.00007 -0.00007 0.01284 D13 0.00862 -0.00010 0.00000 -0.00005 -0.00005 0.00857 D14 -3.14076 -0.00002 0.00000 -0.00001 -0.00001 -3.14077 D15 3.13652 0.00006 0.00000 0.00003 0.00003 3.13654 D16 -0.01286 0.00014 0.00000 0.00007 0.00007 -0.01279 D17 0.00877 -0.00010 0.00000 -0.00005 -0.00005 0.00872 D18 -3.14086 -0.00002 0.00000 -0.00001 -0.00001 -3.14087 D19 3.13660 0.00006 0.00000 0.00003 0.00003 3.13663 D20 -0.01303 0.00014 0.00000 0.00007 0.00007 -0.01296 D21 -0.00861 0.00010 0.00000 0.00005 0.00005 -0.00856 D22 3.14077 0.00002 0.00000 0.00001 0.00001 3.14077 D23 -3.13645 -0.00006 0.00000 -0.00003 -0.00003 -3.13647 D24 0.01293 -0.00014 0.00000 -0.00007 -0.00007 0.01286 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.000176 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.195321D-05 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.6446 -DE/DX = -0.0003 ! ! R2 R(2,8) 1.0453 -DE/DX = 0.0001 ! ! R3 R(3,12) 1.6446 -DE/DX = -0.0003 ! ! R4 R(4,9) 1.0453 -DE/DX = 0.0001 ! ! R5 R(5,11) 1.6445 -DE/DX = -0.0003 ! ! R6 R(6,7) 1.0453 -DE/DX = 0.0001 ! ! R7 R(7,10) 1.8224 -DE/DX = 0.0002 ! ! R8 R(7,11) 1.8225 -DE/DX = 0.0002 ! ! R9 R(8,10) 1.8224 -DE/DX = 0.0002 ! ! R10 R(8,12) 1.8224 -DE/DX = 0.0003 ! ! R11 R(9,11) 1.8225 -DE/DX = 0.0002 ! ! R12 R(9,12) 1.8224 -DE/DX = 0.0003 ! ! A1 A(6,7,10) 115.758 -DE/DX = 0.0 ! ! A2 A(6,7,11) 115.7797 -DE/DX = -0.0001 ! ! A3 A(10,7,11) 128.458 -DE/DX = 0.0001 ! ! A4 A(2,8,10) 115.7821 -DE/DX = 0.0 ! ! A5 A(2,8,12) 115.7819 -DE/DX = 0.0 ! ! A6 A(10,8,12) 128.4317 -DE/DX = 0.0 ! ! A7 A(4,9,11) 115.7949 -DE/DX = 0.0 ! ! A8 A(4,9,12) 115.7691 -DE/DX = 0.0 ! ! A9 A(11,9,12) 128.4317 -DE/DX = 0.0 ! ! A10 A(1,10,7) 124.2272 -DE/DX = 0.0 ! ! A11 A(1,10,8) 124.2213 -DE/DX = 0.0 ! ! A12 A(7,10,8) 111.5499 -DE/DX = -0.0001 ! ! A13 A(5,11,7) 124.2309 -DE/DX = 0.0 ! ! A14 A(5,11,9) 124.2222 -DE/DX = 0.0 ! ! A15 A(7,11,9) 111.5452 -DE/DX = 0.0 ! ! A16 A(3,12,8) 124.2186 -DE/DX = 0.0 ! ! A17 A(3,12,9) 124.2045 -DE/DX = 0.0 ! ! A18 A(8,12,9) 111.5752 -DE/DX = 0.0 ! ! D1 D(6,7,10,1) 0.4882 -DE/DX = -0.0001 ! ! D2 D(6,7,10,8) -179.959 -DE/DX = 0.0 ! ! D3 D(11,7,10,1) 179.6999 -DE/DX = 0.0001 ! ! D4 D(11,7,10,8) -0.7473 -DE/DX = 0.0001 ! ! D5 D(6,7,11,5) -0.4988 -DE/DX = 0.0001 ! ! D6 D(6,7,11,9) 179.9618 -DE/DX = 0.0 ! ! D7 D(10,7,11,5) -179.7104 -DE/DX = -0.0001 ! ! D8 D(10,7,11,9) 0.7503 -DE/DX = -0.0001 ! ! D9 D(2,8,10,1) -0.4921 -DE/DX = 0.0001 ! ! D10 D(2,8,10,7) 179.955 -DE/DX = 0.0 ! ! D11 D(12,8,10,1) -179.7075 -DE/DX = -0.0001 ! ! D12 D(12,8,10,7) 0.7396 -DE/DX = -0.0001 ! ! D13 D(2,8,12,3) 0.4937 -DE/DX = -0.0001 ! ! D14 D(2,8,12,9) -179.9525 -DE/DX = 0.0 ! ! D15 D(10,8,12,3) 179.7091 -DE/DX = 0.0001 ! ! D16 D(10,8,12,9) -0.737 -DE/DX = 0.0001 ! ! D17 D(4,9,11,5) 0.5026 -DE/DX = -0.0001 ! ! D18 D(4,9,11,7) -179.958 -DE/DX = 0.0 ! ! D19 D(12,9,11,5) 179.7141 -DE/DX = 0.0001 ! ! D20 D(12,9,11,7) -0.7465 -DE/DX = 0.0001 ! ! D21 D(4,9,12,3) -0.4935 -DE/DX = 0.0001 ! ! D22 D(4,9,12,8) 179.9526 -DE/DX = 0.0 ! ! D23 D(11,9,12,3) -179.7051 -DE/DX = -0.0001 ! ! D24 D(11,9,12,8) 0.741 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.962348 -0.021152 -0.486184 2 1 0 -0.186316 0.320988 2.629664 3 1 0 2.223847 -0.021373 4.751292 4 1 0 4.425172 -1.096454 2.648294 5 1 0 4.897859 -1.822543 -0.462826 6 1 0 1.917724 -1.096521 -1.473495 7 7 0 1.967168 -0.923087 -0.443836 8 7 0 0.652538 -0.037553 2.119320 9 7 0 3.533613 -0.923139 2.130827 10 13 0 0.438625 -0.300196 0.328671 11 13 0 3.576184 -1.264530 0.341127 12 13 0 2.144372 -0.300307 3.132505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.229210 0.000000 3 H 6.130497 3.229149 0.000000 4 H 6.325077 4.824449 3.228658 0.000000 5 H 6.130872 6.325113 6.130382 3.229505 0.000000 6 H 3.228934 4.824130 6.324368 4.824566 3.229515 7 N 3.065509 3.953684 5.279046 3.953872 3.065670 8 N 3.065416 1.045313 3.065380 3.953967 5.279812 9 N 5.279772 3.954056 3.065209 1.045317 3.065474 10 Al 1.644560 2.463938 4.777483 4.680517 4.777947 11 Al 4.777940 4.680564 4.777427 2.464153 1.644550 12 Al 4.777504 2.463932 1.644565 2.463810 4.777583 6 7 8 9 10 6 H 0.000000 7 N 1.045333 0.000000 8 N 3.953533 3.013667 0.000000 9 N 3.953770 3.013741 3.014131 0.000000 10 Al 2.463670 1.822417 1.822406 3.635213 0.000000 11 Al 2.464056 1.822549 3.635265 1.822467 3.282434 12 Al 4.679803 3.634483 1.822403 1.822435 3.281929 11 12 11 Al 0.000000 12 Al 3.282012 0.000000 Stoichiometry Al3H6N3 Framework group C1[X(Al3H6N3)] Deg. of freedom 30 Full point group C1 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 -3.085529 -1.734403 -0.002331 2 1 0 -2.396130 1.420358 0.000221 3 1 0 0.040805 3.539023 -0.002238 4 1 0 2.428004 1.365200 0.000291 5 1 0 3.044938 -1.804830 -0.002177 6 1 0 -0.032265 -2.784922 0.000438 7 7 0 -0.020032 -1.739668 0.004489 8 7 0 -1.496970 0.887278 0.004392 9 7 0 1.516962 0.852683 0.004435 10 13 0 -1.651960 -0.928514 -0.002234 11 13 0 1.630258 -0.966246 -0.002285 12 13 0 0.021737 1.894569 -0.002205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1096901 2.1089591 1.0546678 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.13915 -14.13900 -14.13899 -0.80945 -0.79371 Alpha occ. eigenvalues -- -0.79369 -0.46900 -0.43981 -0.43977 -0.38556 Alpha occ. eigenvalues -- -0.38554 -0.35367 -0.33548 -0.29477 -0.29474 Alpha occ. eigenvalues -- -0.28905 -0.22656 -0.22654 Alpha virt. eigenvalues -- -0.01017 -0.01015 0.04046 0.04641 0.05877 Alpha virt. eigenvalues -- 0.05882 0.20118 0.21454 0.21458 0.25993 Alpha virt. eigenvalues -- 0.35119 0.35127 0.40234 0.40604 0.40609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.603938 -0.000429 0.000000 0.000000 0.000000 -0.000430 2 H -0.000429 0.540143 -0.000429 -0.000007 0.000000 -0.000007 3 H 0.000000 -0.000429 0.603965 -0.000430 0.000000 0.000000 4 H 0.000000 -0.000007 -0.000430 0.540143 -0.000428 -0.000007 5 H 0.000000 0.000000 0.000000 -0.000428 0.603933 -0.000429 6 H -0.000430 -0.000007 0.000000 -0.000007 -0.000429 0.540211 7 N -0.003212 0.000208 -0.000001 0.000208 -0.003211 0.326074 8 N -0.003213 0.326103 -0.003214 0.000208 -0.000001 0.000208 9 N -0.000001 0.000208 -0.003215 0.326107 -0.003213 0.000208 10 Al 0.374306 -0.037690 0.003243 0.000521 0.003241 -0.037702 11 Al 0.003242 0.000521 0.003244 -0.037687 0.374303 -0.037682 12 Al 0.003243 -0.037692 0.374309 -0.037701 0.003243 0.000522 7 8 9 10 11 12 1 H -0.003212 -0.003213 -0.000001 0.374306 0.003242 0.003243 2 H 0.000208 0.326103 0.000208 -0.037690 0.000521 -0.037692 3 H -0.000001 -0.003214 -0.003215 0.003243 0.003244 0.374309 4 H 0.000208 0.000208 0.326107 0.000521 -0.037687 -0.037701 5 H -0.003211 -0.000001 -0.003213 0.003241 0.374303 0.003243 6 H 0.326074 0.000208 0.000208 -0.037702 -0.037682 0.000522 7 N 6.574619 -0.005882 -0.005879 0.337713 0.337716 -0.016191 8 N -0.005882 6.574637 -0.005873 0.337690 -0.016171 0.337712 9 N -0.005879 -0.005873 6.574592 -0.016174 0.337709 0.337698 10 Al 0.337713 0.337690 -0.016174 2.145433 -0.210580 -0.210610 11 Al 0.337716 -0.016171 0.337709 -0.210580 2.145406 -0.210585 12 Al -0.016191 0.337712 0.337698 -0.210610 -0.210585 2.145510 Mulliken atomic charges: 1 1 H 0.022555 2 H 0.209071 3 H 0.022528 4 H 0.209072 5 H 0.022562 6 H 0.209032 7 N -0.542162 8 N -0.542205 9 N -0.542167 10 Al 0.310609 11 Al 0.310563 12 Al 0.310543 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N -0.333131 8 N -0.333134 9 N -0.333095 10 Al 0.333164 11 Al 0.333125 12 Al 0.333072 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 689.4998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0006 Z= -0.0227 Tot= 0.0227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.7919 YY= -58.7960 ZZ= -56.8667 XY= 0.0003 XZ= -0.0003 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6403 YY= -0.6445 ZZ= 1.2848 XY= 0.0003 XZ= -0.0003 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2320 YYY= -35.8308 ZZZ= 0.1337 XYY= -1.2376 XXY= 35.8390 XXZ= 0.0418 XZZ= 0.0001 YZZ= -0.0001 YYZ= 0.0436 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -898.9800 YYYY= -898.7963 ZZZZ= -128.7506 XXXY= -0.0011 XXXZ= -0.0051 YYYX= 0.0090 YYYZ= 0.1302 ZZZX= 0.0000 ZZZY= -0.0017 XXYY= -299.6191 XXZZ= -167.3436 YYZZ= -167.3092 XXYZ= -0.1394 YYXZ= 0.0046 ZZXY= -0.0008 N-N= 1.131241492645D+02 E-N=-6.227687444052D+02 KE= 1.655008574831D+02 Final structure in terms of initial Z-matrix: H H,1,B1 H,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 N,6,B6,5,A5,4,D4,0 N,7,B7,6,A6,5,D5,0 N,7,B8,6,A7,5,D6,0 Al,8,B9,7,A8,6,D7,0 Al,7,B10,6,A9,5,D8,0 Al,8,B11,7,A10,6,D9,0 Variables: B1=3.22920975 B2=3.22914866 B3=3.22865807 B4=3.22950549 B5=3.2295151 B6=1.04533333 B7=3.01366716 B8=3.01374139 B9=1.82240595 B10=1.82254858 B11=1.82240305 A1=143.33039725 A2=96.67482475 A3=143.33433505 A4=96.65375422 A5=71.66308258 A6=149.98286373 A7=150.00624886 A8=34.22515183 A9=115.77973982 A10=94.20868765 D1=-0.18474169 D2=0.18283735 D3=-0.18583802 D4=-0.19975349 D5=179.48958 D6=0.26419498 D7=0.07389403 D8=0.22125178 D9=-179.34519611 1|1|UNPC-UNK|FOpt|RB3LYP|LANL2MB|Al3H6N3|PCUSER|11-Mar-2011|0||# opt(m axcycle=50) b3lyp/lanl2mb geom=connectivity||ALUMIZENE FIRST OPTIMISAT ION||0,1|H,-0.962348218,-0.0211523126,-0.4861836408|H,-0.1863156808,0. 3209881489,2.6296644047|H,2.2238471867,-0.0213729018,4.7512923044|H,4. 4251723047,-1.0964536608,2.64829397|H,4.8978592726,-1.8225432556,-0.46 28258649|H,1.9177237389,-1.0965210797,-1.4734948339|N,1.9671681362,-0. 9230868966,-0.4438358609|N,0.6525380355,-0.037553443,2.1193199931|N,3. 5336130022,-0.9231393217,2.1308267626|Al,0.4386247363,-0.3001963733,0. 3286711644|Al,3.576184358,-1.2645300474,0.3411270146|Al,2.1443723633,- 0.3003072548,3.1325048944||Version=IA32W-G03RevE.01|State=1-A|HF=-171. 765156|RMSD=2.998e-009|RMSF=3.044e-004|Thermal=0.|Dipole=0.0024946,0.0 083833,-0.0018205|PG=C01 [X(Al3H6N3)]||@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 12 minutes 33.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 11 01:29:12 2011.