Entering Link 1 = C:\G03W\l1.exe PID= 4880. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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/6-31g(d,p) 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=1,6=6,7=101,11=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=1,6=6,7=101,11=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 SECOND 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 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 N 7 B7 6 A6 1 D5 0 N 7 B8 6 A7 1 D6 0 Al 8 B9 7 A8 6 D7 0 Al 9 B10 7 A9 6 D8 0 Al 8 B11 7 A10 6 D9 0 Variables: B1 3.22921 B2 3.22915 B3 3.22866 B4 3.22951 B5 3.22893 B6 1.04533 B7 3.01367 B8 3.01374 B9 1.82241 B10 1.82247 B11 1.8224 A1 143.33038 A2 96.67484 A3 143.33434 A4 96.6596 A5 71.68436 A6 149.98288 A7 150.00625 A8 34.22516 A9 34.22829 A10 94.20869 D1 -0.18471 D2 0.18279 D3 0.18863 D4 0.19883 D5 -0.26275 D6 -179.488 D7 0.07395 D8 -0.06884 D9 -179.34512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.6446 estimate D2E/DX2 ! ! R2 R(2,8) 1.0453 estimate D2E/DX2 ! ! R3 R(3,12) 1.6446 estimate D2E/DX2 ! ! R4 R(4,9) 1.0453 estimate D2E/DX2 ! ! R5 R(5,11) 1.6445 estimate D2E/DX2 ! ! R6 R(6,7) 1.0453 estimate D2E/DX2 ! ! R7 R(7,10) 1.8224 estimate D2E/DX2 ! ! R8 R(7,11) 1.8225 estimate D2E/DX2 ! ! R9 R(8,10) 1.8224 estimate D2E/DX2 ! ! R10 R(8,12) 1.8224 estimate D2E/DX2 ! ! R11 R(9,11) 1.8225 estimate D2E/DX2 ! ! R12 R(9,12) 1.8224 estimate D2E/DX2 ! ! A1 A(6,7,10) 115.758 estimate D2E/DX2 ! ! A2 A(6,7,11) 115.7797 estimate D2E/DX2 ! ! A3 A(10,7,11) 128.4581 estimate D2E/DX2 ! ! A4 A(2,8,10) 115.7821 estimate D2E/DX2 ! ! A5 A(2,8,12) 115.7819 estimate D2E/DX2 ! ! A6 A(10,8,12) 128.4317 estimate D2E/DX2 ! ! A7 A(4,9,11) 115.7949 estimate D2E/DX2 ! ! A8 A(4,9,12) 115.7691 estimate D2E/DX2 ! ! A9 A(11,9,12) 128.4317 estimate D2E/DX2 ! ! A10 A(1,10,7) 124.2272 estimate D2E/DX2 ! ! A11 A(1,10,8) 124.2213 estimate D2E/DX2 ! ! A12 A(7,10,8) 111.5499 estimate D2E/DX2 ! ! A13 A(5,11,7) 124.2309 estimate D2E/DX2 ! ! A14 A(5,11,9) 124.2222 estimate D2E/DX2 ! ! A15 A(7,11,9) 111.5452 estimate D2E/DX2 ! ! A16 A(3,12,8) 124.2186 estimate D2E/DX2 ! ! A17 A(3,12,9) 124.2045 estimate D2E/DX2 ! ! A18 A(8,12,9) 111.5752 estimate D2E/DX2 ! ! D1 D(6,7,10,1) 0.4882 estimate D2E/DX2 ! ! D2 D(6,7,10,8) -179.9589 estimate D2E/DX2 ! ! D3 D(11,7,10,1) 179.6999 estimate D2E/DX2 ! ! D4 D(11,7,10,8) -0.7473 estimate D2E/DX2 ! ! D5 D(6,7,11,5) -0.4989 estimate D2E/DX2 ! ! D6 D(6,7,11,9) 179.9618 estimate D2E/DX2 ! ! D7 D(10,7,11,5) -179.7104 estimate D2E/DX2 ! ! D8 D(10,7,11,9) 0.7503 estimate D2E/DX2 ! ! D9 D(2,8,10,1) -0.4921 estimate D2E/DX2 ! ! D10 D(2,8,10,7) 179.955 estimate D2E/DX2 ! ! D11 D(12,8,10,1) -179.7075 estimate D2E/DX2 ! ! D12 D(12,8,10,7) 0.7396 estimate D2E/DX2 ! ! D13 D(2,8,12,3) 0.4937 estimate D2E/DX2 ! ! D14 D(2,8,12,9) -179.9524 estimate D2E/DX2 ! ! D15 D(10,8,12,3) 179.7091 estimate D2E/DX2 ! ! D16 D(10,8,12,9) -0.737 estimate D2E/DX2 ! ! D17 D(4,9,11,5) 0.5026 estimate D2E/DX2 ! ! D18 D(4,9,11,7) -179.958 estimate D2E/DX2 ! ! D19 D(12,9,11,5) 179.7141 estimate D2E/DX2 ! ! D20 D(12,9,11,7) -0.7465 estimate D2E/DX2 ! ! D21 D(4,9,12,3) -0.4935 estimate D2E/DX2 ! ! D22 D(4,9,12,8) 179.9526 estimate D2E/DX2 ! ! D23 D(11,9,12,3) -179.7052 estimate D2E/DX2 ! ! D24 D(11,9,12,8) 0.7409 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 3.229210 3 1 0 1.928447 0.000000 5.819285 4 1 0 4.724681 -0.010338 4.205220 5 1 0 6.004153 -0.013203 1.239981 6 1 0 3.207131 -0.010559 -0.374461 7 7 0 2.995925 -0.013307 0.649310 8 7 0 0.992224 -0.006749 2.900383 9 7 0 3.944050 -0.013208 3.510026 10 13 0 1.228469 -0.002103 1.093360 11 13 0 4.443066 -0.009039 1.757214 12 13 0 2.260887 -0.002083 4.208673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.229210 0.000000 3 H 6.130496 3.229148 0.000000 4 H 6.325076 4.824449 3.228658 0.000000 5 H 6.130872 6.325114 6.130382 3.229505 0.000000 6 H 3.228935 4.824131 6.324368 4.824566 3.229515 7 N 3.065509 3.953685 5.279046 3.953872 3.065670 8 N 3.065416 1.045314 3.065379 3.953966 5.279812 9 N 5.279771 3.954056 3.065209 1.045317 3.065474 10 Al 1.644560 2.463939 4.777483 4.680517 4.777947 11 Al 4.777940 4.680565 4.777427 2.464152 1.644549 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 3.953534 3.013667 0.000000 9 N 3.953769 3.013741 3.014131 0.000000 10 Al 2.463670 1.822417 1.822407 3.635213 0.000000 11 Al 2.464056 1.822549 3.635265 1.822466 3.282435 12 Al 4.679803 3.634483 1.822402 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 -3.084971 -1.735395 -0.002331 2 1 0 -2.396586 1.419588 0.000221 3 1 0 0.039667 3.539036 -0.002238 4 1 0 2.427565 1.365980 0.000291 5 1 0 3.045518 -1.803851 -0.002177 6 1 0 -0.031370 -2.784932 0.000438 7 7 0 -0.019473 -1.739674 0.004489 8 7 0 -1.497255 0.886797 0.004392 9 7 0 1.516688 0.853171 0.004435 10 13 0 -1.651661 -0.929045 -0.002234 11 13 0 1.630569 -0.965722 -0.002285 12 13 0 0.021128 1.894576 -0.002205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1096901 2.1089589 1.0546677 Standard basis: 6-31G(d,p) (6D, 7F) There are 132 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. 132 basis functions, 282 primitive gaussians, 132 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 375.6170877156 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. 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) = -895.382110167 A.U. after 13 cycles Convg = 0.1836D-08 -V/T = 2.0056 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.03480 -56.03477 -56.03476 -14.29591 -14.29591 Alpha occ. eigenvalues -- -14.29589 -4.12170 -4.12167 -4.12166 -2.67858 Alpha occ. eigenvalues -- -2.67855 -2.67855 -2.67284 -2.67282 -2.67280 Alpha occ. eigenvalues -- -2.67228 -2.67225 -2.67224 -0.78877 -0.77162 Alpha occ. eigenvalues -- -0.77160 -0.45705 -0.42043 -0.42038 -0.37746 Alpha occ. eigenvalues -- -0.37743 -0.33704 -0.32525 -0.29196 -0.29194 Alpha occ. eigenvalues -- -0.28481 -0.24529 -0.24527 Alpha virt. eigenvalues -- -0.00987 -0.00985 -0.00684 0.01962 0.01966 Alpha virt. eigenvalues -- 0.01999 0.07313 0.07472 0.07474 0.08766 Alpha virt. eigenvalues -- 0.10684 0.10686 0.13344 0.16567 0.17064 Alpha virt. eigenvalues -- 0.17066 0.21060 0.21062 0.21118 0.25789 Alpha virt. eigenvalues -- 0.25792 0.28351 0.28353 0.34745 0.34748 Alpha virt. eigenvalues -- 0.37070 0.37906 0.47384 0.48788 0.51192 Alpha virt. eigenvalues -- 0.51199 0.55497 0.57206 0.57208 0.61516 Alpha virt. eigenvalues -- 0.61527 0.65141 0.75923 0.75927 0.77480 Alpha virt. eigenvalues -- 0.85093 0.86750 0.86752 0.87968 0.89280 Alpha virt. eigenvalues -- 0.89286 0.91485 0.91489 0.96407 0.96418 Alpha virt. eigenvalues -- 1.01098 1.02169 1.08196 1.08204 1.17706 Alpha virt. eigenvalues -- 1.17710 1.19574 1.29808 1.29811 1.53981 Alpha virt. eigenvalues -- 1.61362 1.61366 1.68573 1.87947 1.87952 Alpha virt. eigenvalues -- 1.95273 2.06239 2.06243 2.11652 2.12024 Alpha virt. eigenvalues -- 2.12218 2.12220 2.12552 2.12558 2.14934 Alpha virt. eigenvalues -- 2.17689 2.17695 2.18911 2.19950 2.19952 Alpha virt. eigenvalues -- 2.33880 2.39062 2.40252 2.40261 2.54303 Alpha virt. eigenvalues -- 2.54303 2.55383 2.59594 2.59601 2.60405 Alpha virt. eigenvalues -- 2.67895 2.71652 2.71662 3.28290 3.28292 Alpha virt. eigenvalues -- 3.29243 3.83199 3.88767 3.88777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.745999 -0.000607 0.000000 0.000000 0.000000 -0.000609 2 H -0.000607 0.464102 -0.000608 -0.000010 0.000000 -0.000010 3 H 0.000000 -0.000608 0.746058 -0.000609 0.000000 0.000000 4 H 0.000000 -0.000010 -0.000609 0.464080 -0.000607 -0.000010 5 H 0.000000 0.000000 0.000000 -0.000607 0.746006 -0.000608 6 H -0.000609 -0.000010 0.000000 -0.000010 -0.000608 0.464257 7 N -0.007513 0.000457 -0.000005 0.000457 -0.007513 0.320250 8 N -0.007514 0.320332 -0.007515 0.000456 -0.000005 0.000457 9 N -0.000005 0.000456 -0.007519 0.320338 -0.007515 0.000456 10 Al 0.383076 -0.020449 0.003252 0.001190 0.003246 -0.020474 11 Al 0.003247 0.001190 0.003251 -0.020439 0.383068 -0.020457 12 Al 0.003253 -0.020462 0.383085 -0.020466 0.003252 0.001192 7 8 9 10 11 12 1 H -0.007513 -0.007514 -0.000005 0.383076 0.003247 0.003253 2 H 0.000457 0.320332 0.000456 -0.020449 0.001190 -0.020462 3 H -0.000005 -0.007515 -0.007519 0.003252 0.003251 0.383085 4 H 0.000457 0.000456 0.320338 0.001190 -0.020439 -0.020466 5 H -0.007513 -0.000005 -0.007515 0.003246 0.383068 0.003252 6 H 0.320250 0.000457 0.000456 -0.020474 -0.020457 0.001192 7 N 6.708499 -0.011596 -0.011592 0.406102 0.406043 -0.009391 8 N -0.011596 6.708396 -0.011572 0.406086 -0.009361 0.406083 9 N -0.011592 -0.011572 6.708465 -0.009363 0.406076 0.406080 10 Al 0.406102 0.406086 -0.009363 11.255223 -0.032907 -0.032936 11 Al 0.406043 -0.009361 0.406076 -0.032907 11.255135 -0.032924 12 Al -0.009391 0.406083 0.406080 -0.032936 -0.032924 11.255255 Mulliken atomic charges: 1 1 H -0.119326 2 H 0.255609 3 H -0.119389 4 H 0.255620 5 H -0.119326 6 H 0.255556 7 N -0.794200 8 N -0.794248 9 N -0.794306 10 Al 0.657954 11 Al 0.658077 12 Al 0.657978 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 -0.538644 8 N -0.538639 9 N -0.538686 10 Al 0.538629 11 Al 0.538751 12 Al 0.538589 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1069.5998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0009 Z= -0.0596 Tot= 0.0596 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4886 YY= -57.4956 ZZ= -53.2994 XY= -0.0006 XZ= -0.0010 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3941 YY= -1.4011 ZZ= 2.7952 XY= -0.0006 XZ= -0.0010 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8260 YYY= -24.6407 ZZZ= -0.0522 XYY= -0.8270 XXY= 24.6403 XXZ= -0.0464 XZZ= 0.0004 YZZ= -0.0011 YYZ= -0.0444 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.5315 YYYY= -838.3966 ZZZZ= -73.2855 XXXY= -0.0067 XXXZ= -0.0097 YYYX= 0.0024 YYYZ= 0.1485 ZZZX= -0.0020 ZZZY= 0.0009 XXYY= -279.4756 XXZZ= -140.0923 YYZZ= -140.0634 XXYZ= -0.1538 YYXZ= 0.0036 ZZXY= -0.0019 N-N= 3.756170877156D+02 E-N=-2.879139514836D+03 KE= 8.904150992349D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.011252264 0.000078507 0.010016039 2 1 0.020673926 -0.000194219 -0.006850233 3 1 0.003039284 0.000078877 -0.014746422 4 1 -0.016255982 -0.000113768 -0.014502652 5 1 -0.014303756 0.000139637 0.004739901 6 1 -0.004377694 -0.000110856 0.021321403 7 7 0.004486501 0.000510497 -0.021667084 8 7 -0.021154096 0.000592786 0.006942124 9 7 0.016671133 0.000514309 0.014764452 10 13 0.002986683 -0.000499021 0.002623400 11 13 -0.003824956 -0.000496780 0.001216538 12 13 0.000806694 -0.000499970 -0.003857466 ------------------------------------------------------------------- Cartesian Forces: Max 0.021667084 RMS 0.010046747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021785168 RMS 0.007396691 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 --- 0.03116 0.03116 0.03117 0.03117 0.03117 Eigenvalues --- 0.03117 0.03117 0.03117 0.03118 0.11823 Eigenvalues --- 0.11823 0.11824 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.21998 0.21998 Eigenvalues --- 0.22000 0.24151 0.24153 0.24421 0.24425 Eigenvalues --- 0.24427 0.24428 0.40530 0.40532 0.40533 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=-1.20731039D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04619827 RMS(Int)= 0.00014527 Iteration 2 RMS(Cart)= 0.00018735 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10777 -0.01506 0.00000 -0.11561 -0.11561 2.99216 R2 1.97536 -0.02178 0.00000 -0.05218 -0.05218 1.92318 R3 3.10778 -0.01506 0.00000 -0.11555 -0.11555 2.99223 R4 1.97536 -0.02179 0.00000 -0.05219 -0.05219 1.92317 R5 3.10775 -0.01507 0.00000 -0.11564 -0.11564 2.99211 R6 1.97539 -0.02177 0.00000 -0.05215 -0.05215 1.92324 R7 3.44387 -0.00971 0.00000 -0.03789 -0.03789 3.40598 R8 3.44412 -0.00975 0.00000 -0.03806 -0.03806 3.40606 R9 3.44385 -0.00970 0.00000 -0.03783 -0.03783 3.40602 R10 3.44384 -0.00962 0.00000 -0.03752 -0.03752 3.40632 R11 3.44396 -0.00972 0.00000 -0.03792 -0.03792 3.40604 R12 3.44390 -0.00963 0.00000 -0.03755 -0.03755 3.40635 A1 2.02036 0.00282 0.00000 0.01219 0.01219 2.03255 A2 2.02074 0.00278 0.00000 0.01195 0.01195 2.03269 A3 2.24202 -0.00560 0.00000 -0.02413 -0.02413 2.21788 A4 2.02078 0.00284 0.00000 0.01223 0.01223 2.03301 A5 2.02078 0.00284 0.00000 0.01222 0.01222 2.03300 A6 2.24156 -0.00567 0.00000 -0.02444 -0.02444 2.21711 A7 2.02100 0.00282 0.00000 0.01214 0.01214 2.03314 A8 2.02055 0.00286 0.00000 0.01236 0.01236 2.03291 A9 2.24156 -0.00568 0.00000 -0.02448 -0.02448 2.21708 A10 2.16817 -0.00282 0.00000 -0.01212 -0.01213 2.15605 A11 2.16807 -0.00282 0.00000 -0.01214 -0.01214 2.15593 A12 1.94691 0.00564 0.00000 0.02429 0.02429 1.97120 A13 2.16824 -0.00283 0.00000 -0.01217 -0.01217 2.15607 A14 2.16809 -0.00283 0.00000 -0.01219 -0.01219 2.15590 A15 1.94683 0.00566 0.00000 0.02439 0.02439 1.97122 A16 2.16802 -0.00284 0.00000 -0.01225 -0.01225 2.15577 A17 2.16778 -0.00283 0.00000 -0.01216 -0.01216 2.15561 A18 1.94735 0.00567 0.00000 0.02444 0.02444 1.97179 D1 0.00852 -0.00010 0.00000 -0.00226 -0.00226 0.00626 D2 -3.14088 0.00007 0.00000 0.00144 0.00144 -3.13943 D3 3.13635 -0.00004 0.00000 -0.00081 -0.00081 3.13555 D4 -0.01304 0.00012 0.00000 0.00290 0.00290 -0.01014 D5 -0.00871 0.00010 0.00000 0.00233 0.00233 -0.00638 D6 3.14093 -0.00007 0.00000 -0.00146 -0.00146 3.13946 D7 -3.13654 0.00004 0.00000 0.00087 0.00087 -3.13567 D8 0.01310 -0.00013 0.00000 -0.00292 -0.00292 0.01017 D9 -0.00859 0.00010 0.00000 0.00227 0.00227 -0.00631 D10 3.14081 -0.00007 0.00000 -0.00143 -0.00143 3.13938 D11 -3.13649 0.00004 0.00000 0.00082 0.00082 -3.13566 D12 0.01291 -0.00012 0.00000 -0.00288 -0.00288 0.01003 D13 0.00862 -0.00010 0.00000 -0.00228 -0.00228 0.00634 D14 -3.14076 0.00007 0.00000 0.00144 0.00144 -3.13932 D15 3.13652 -0.00004 0.00000 -0.00083 -0.00083 3.13569 D16 -0.01286 0.00012 0.00000 0.00289 0.00289 -0.00997 D17 0.00877 -0.00010 0.00000 -0.00233 -0.00233 0.00644 D18 -3.14086 0.00007 0.00000 0.00146 0.00146 -3.13940 D19 3.13660 -0.00004 0.00000 -0.00086 -0.00086 3.13574 D20 -0.01303 0.00013 0.00000 0.00293 0.00293 -0.01010 D21 -0.00861 0.00010 0.00000 0.00227 0.00227 -0.00635 D22 3.14077 -0.00007 0.00000 -0.00145 -0.00145 3.13932 D23 -3.13645 0.00004 0.00000 0.00079 0.00079 -3.13565 D24 0.01293 -0.00013 0.00000 -0.00292 -0.00292 0.01001 Item Value Threshold Converged? Maximum Force 0.021785 0.000450 NO RMS Force 0.007397 0.000300 NO Maximum Displacement 0.172326 0.001800 NO RMS Displacement 0.046254 0.001200 NO Predicted change in Energy=-6.412434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.069611 0.001046 0.061797 2 1 0 0.030788 0.000385 3.218911 3 1 0 1.947231 0.001036 5.728094 4 1 0 4.700596 -0.009823 4.183436 5 1 0 5.915641 -0.011797 1.269161 6 1 0 3.200660 -0.010050 -0.342325 7 7 0 2.994887 -0.013364 0.654387 8 7 0 0.996797 -0.006816 2.898772 9 7 0 3.940492 -0.013254 3.506724 10 13 0 1.252286 -0.003702 1.114584 11 13 0 4.412680 -0.010561 1.767278 12 13 0 2.267362 -0.003689 4.177380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.157353 0.000000 3 H 5.969286 3.157333 0.000000 4 H 6.199520 4.768388 3.157072 0.000000 5 H 5.969418 6.199449 5.969131 3.157425 0.000000 6 H 3.157040 4.767662 6.198483 4.767842 3.157216 7 N 2.984729 3.919548 5.180762 3.919648 2.984753 8 N 2.984654 1.017701 2.984703 3.920267 5.181764 9 N 5.181838 3.920307 2.984590 1.017698 2.984611 10 Al 1.583384 2.433160 4.665559 4.616138 4.665923 11 Al 4.665945 4.616096 4.665473 2.433252 1.583355 12 Al 4.665636 2.433299 1.583420 2.433249 4.665592 6 7 8 9 10 6 H 0.000000 7 N 1.017736 0.000000 8 N 3.919404 3.004941 0.000000 9 N 3.919507 3.004995 3.005825 0.000000 10 Al 2.432855 1.802369 1.802390 3.598454 0.000000 11 Al 2.432985 1.802407 3.598409 1.802398 3.227095 12 Al 4.615064 3.597342 1.802550 1.802564 3.226623 11 12 11 Al 0.000000 12 Al 3.226613 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 -3.042036 -1.619985 -0.004353 2 1 0 -2.335625 1.457327 -0.001100 3 1 0 0.118237 3.444109 -0.004253 4 1 0 2.429964 1.293989 -0.001070 5 1 0 2.923876 -1.824565 -0.004252 6 1 0 -0.094440 -2.750723 -0.000915 7 7 0 -0.059480 -1.733598 0.003671 8 7 0 -1.472278 0.918509 0.003584 9 7 0 1.531782 0.815495 0.003606 10 13 0 -1.644531 -0.875623 -0.001543 11 13 0 1.580669 -0.986233 -0.001572 12 13 0 0.063851 1.861625 -0.001508 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1684579 2.1674399 1.0839781 Standard basis: 6-31G(d,p) (6D, 7F) There are 132 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. 132 basis functions, 282 primitive gaussians, 132 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 380.8373918005 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 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. 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) = -895.388937099 A.U. after 12 cycles Convg = 0.2678D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000346875 0.000054601 0.000305283 2 1 0.000973391 -0.000076485 -0.000307920 3 1 0.000091405 0.000054769 -0.000446622 4 1 -0.000753051 -0.000073695 -0.000685799 5 1 -0.000412205 0.000058954 0.000132769 6 1 -0.000185831 -0.000072921 0.001000933 7 7 0.001131435 0.000304498 -0.005621607 8 7 -0.005445294 0.000324114 0.001789397 9 7 0.004311668 0.000305881 0.003849952 10 13 0.003966710 -0.000298310 0.003525035 11 13 -0.005100122 -0.000283936 0.001668777 12 13 0.001075018 -0.000297469 -0.005210198 ------------------------------------------------------------------- Cartesian Forces: Max 0.005621607 RMS 0.002289514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003429296 RMS 0.001433703 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= 1.06D+00 RLast= 2.50D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.03116 0.03116 0.03117 0.03117 0.03117 Eigenvalues --- 0.03117 0.03117 0.03117 0.03118 0.11823 Eigenvalues --- 0.11823 0.12368 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.19391 0.21999 Eigenvalues --- 0.21999 0.24146 0.24148 0.24422 0.24426 Eigenvalues --- 0.24428 0.25064 0.40531 0.40533 0.41056 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=-4.53304458D-04. Quartic linear search produced a step of 0.10174. Iteration 1 RMS(Cart)= 0.00876055 RMS(Int)= 0.00004610 Iteration 2 RMS(Cart)= 0.00006487 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99216 -0.00046 -0.01176 0.00604 -0.00572 2.98644 R2 1.92318 -0.00102 -0.00531 0.00091 -0.00440 1.91878 R3 2.99223 -0.00046 -0.01176 0.00610 -0.00566 2.98657 R4 1.92317 -0.00102 -0.00531 0.00092 -0.00439 1.91878 R5 2.99211 -0.00043 -0.01177 0.00631 -0.00545 2.98666 R6 1.92324 -0.00102 -0.00531 0.00092 -0.00439 1.91885 R7 3.40598 -0.00073 -0.00385 -0.00041 -0.00427 3.40171 R8 3.40606 -0.00072 -0.00387 -0.00036 -0.00423 3.40182 R9 3.40602 -0.00071 -0.00385 -0.00032 -0.00417 3.40186 R10 3.40632 -0.00070 -0.00382 -0.00031 -0.00413 3.40220 R11 3.40604 -0.00071 -0.00386 -0.00031 -0.00417 3.40187 R12 3.40635 -0.00071 -0.00382 -0.00035 -0.00417 3.40218 A1 2.03255 0.00172 0.00124 0.00770 0.00894 2.04149 A2 2.03269 0.00168 0.00122 0.00742 0.00864 2.04133 A3 2.21788 -0.00339 -0.00246 -0.01510 -0.01755 2.20033 A4 2.03301 0.00170 0.00124 0.00759 0.00884 2.04185 A5 2.03300 0.00168 0.00124 0.00743 0.00868 2.04168 A6 2.21711 -0.00338 -0.00249 -0.01500 -0.01749 2.19962 A7 2.03314 0.00171 0.00123 0.00758 0.00881 2.04195 A8 2.03291 0.00172 0.00126 0.00769 0.00894 2.04185 A9 2.21708 -0.00343 -0.00249 -0.01524 -0.01773 2.19934 A10 2.15605 -0.00170 -0.00123 -0.00755 -0.00879 2.14726 A11 2.15593 -0.00168 -0.00124 -0.00745 -0.00869 2.14724 A12 1.97120 0.00338 0.00247 0.01502 0.01749 1.98869 A13 2.15607 -0.00171 -0.00124 -0.00763 -0.00887 2.14720 A14 2.15590 -0.00171 -0.00124 -0.00760 -0.00884 2.14705 A15 1.97122 0.00342 0.00248 0.01524 0.01772 1.98893 A16 2.15577 -0.00171 -0.00125 -0.00759 -0.00884 2.14693 A17 2.15561 -0.00170 -0.00124 -0.00753 -0.00877 2.14684 A18 1.97179 0.00340 0.00249 0.01513 0.01761 1.98941 D1 0.00626 -0.00007 -0.00023 -0.00207 -0.00230 0.00396 D2 -3.13943 0.00002 0.00015 0.00035 0.00050 -3.13893 D3 3.13555 0.00000 -0.00008 0.00007 -0.00001 3.13553 D4 -0.01014 0.00008 0.00029 0.00249 0.00278 -0.00736 D5 -0.00638 0.00007 0.00024 0.00212 0.00235 -0.00402 D6 3.13946 -0.00002 -0.00015 -0.00036 -0.00051 3.13895 D7 -3.13567 0.00001 0.00009 -0.00002 0.00007 -3.13560 D8 0.01017 -0.00008 -0.00030 -0.00250 -0.00280 0.00738 D9 -0.00631 0.00007 0.00023 0.00208 0.00231 -0.00401 D10 3.13938 -0.00002 -0.00015 -0.00035 -0.00049 3.13889 D11 -3.13566 0.00000 0.00008 -0.00004 0.00004 -3.13562 D12 0.01003 -0.00008 -0.00029 -0.00247 -0.00276 0.00727 D13 0.00634 -0.00007 -0.00023 -0.00207 -0.00230 0.00404 D14 -3.13932 0.00002 0.00015 0.00034 0.00049 -3.13883 D15 3.13569 0.00000 -0.00008 0.00005 -0.00003 3.13566 D16 -0.00997 0.00008 0.00029 0.00246 0.00276 -0.00722 D17 0.00644 -0.00007 -0.00024 -0.00213 -0.00237 0.00407 D18 -3.13940 0.00002 0.00015 0.00035 0.00050 -3.13890 D19 3.13574 -0.00001 -0.00009 0.00002 -0.00007 3.13567 D20 -0.01010 0.00008 0.00030 0.00250 0.00279 -0.00730 D21 -0.00635 0.00007 0.00023 0.00207 0.00231 -0.00404 D22 3.13932 -0.00002 -0.00015 -0.00034 -0.00048 3.13883 D23 -3.13565 0.00000 0.00008 -0.00007 0.00001 -3.13564 D24 0.01001 -0.00008 -0.00030 -0.00248 -0.00278 0.00723 Item Value Threshold Converged? Maximum Force 0.003429 0.000450 NO RMS Force 0.001434 0.000300 NO Maximum Displacement 0.025013 0.001800 NO RMS Displacement 0.008770 0.001200 NO Predicted change in Energy=-2.980375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.079699 0.001537 0.070682 2 1 0 0.025567 0.000524 3.220716 3 1 0 1.949879 0.001530 5.714858 4 1 0 4.704886 -0.009711 4.187161 5 1 0 5.902775 -0.011236 1.273323 6 1 0 3.201882 -0.009929 -0.347726 7 7 0 2.996399 -0.012988 0.646674 8 7 0 0.989337 -0.006409 2.901216 9 7 0 3.946453 -0.012876 3.512067 10 13 0 1.260064 -0.004734 1.121505 11 13 0 4.402581 -0.011582 1.770619 12 13 0 2.269510 -0.004714 4.167105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.150499 0.000000 3 H 5.945948 3.150194 0.000000 4 H 6.191759 4.778090 3.150245 0.000000 5 H 5.945984 6.191450 5.945821 3.150459 0.000000 6 H 3.150115 4.777328 6.190522 4.777470 3.150019 7 N 2.973065 3.930867 5.175124 3.931156 2.973165 8 N 2.973117 1.015372 2.973094 3.931790 5.176092 9 N 5.176401 3.931718 2.973012 1.015373 2.973075 10 Al 1.580357 2.435302 4.644865 4.611407 4.645197 11 Al 4.645133 4.610984 4.644668 2.435378 1.580470 12 Al 4.644996 2.435356 1.580425 2.435464 4.644850 6 7 8 9 10 6 H 0.000000 7 N 1.015413 0.000000 8 N 3.930775 3.018493 0.000000 9 N 3.930954 3.018788 3.019556 0.000000 10 Al 2.435021 1.800109 1.800185 3.596045 0.000000 11 Al 2.434967 1.800167 3.595623 1.800193 3.208864 12 Al 4.610102 3.594701 1.800367 1.800356 3.208529 11 12 11 Al 0.000000 12 Al 3.208299 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 3.221919 -1.185312 0.005310 2 1 0 2.119168 1.765887 0.001664 3 1 0 -0.584592 3.382485 0.005204 4 1 0 -2.589146 0.952300 0.001647 5 1 0 -2.637228 -2.197790 0.005253 6 1 0 0.469601 -2.717616 0.001508 7 7 0 0.296799 -1.717024 -0.002825 8 7 0 1.339242 1.115750 -0.002751 9 7 0 -1.636235 0.601696 -0.002761 10 13 0 1.738804 -0.639528 0.000974 11 13 0 -1.423212 -1.185845 0.000989 12 13 0 -0.315466 1.825149 0.000942 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1787489 2.1776642 1.0891055 Standard basis: 6-31G(d,p) (6D, 7F) There are 132 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. 132 basis functions, 282 primitive gaussians, 132 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 381.5153297760 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 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. 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) = -895.389329949 A.U. after 14 cycles Convg = 0.8429D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000372173 0.000017783 -0.000340250 2 1 -0.000424064 -0.000058942 0.000157315 3 1 -0.000099560 0.000018025 0.000473881 4 1 0.000327637 -0.000060365 0.000313745 5 1 0.000447102 0.000017457 -0.000160312 6 1 0.000083123 -0.000059325 -0.000417208 7 7 0.000522435 0.000184154 -0.002243423 8 7 -0.001877211 0.000191174 0.000788028 9 7 0.001389818 0.000184624 0.001403616 10 13 0.001741572 -0.000148210 0.001612071 11 13 -0.002236049 -0.000141872 0.000781115 12 13 0.000497370 -0.000144504 -0.002368579 ------------------------------------------------------------------- Cartesian Forces: Max 0.002368579 RMS 0.000941877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001600976 RMS 0.000628354 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 1 2 3 Trust test= 1.32D+00 RLast= 5.59D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.03099 0.03116 0.03117 0.03117 0.03117 Eigenvalues --- 0.03117 0.03117 0.03117 0.03119 0.11342 Eigenvalues --- 0.11823 0.11825 0.13586 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.21999 Eigenvalues --- 0.22018 0.24147 0.24155 0.24423 0.24426 Eigenvalues --- 0.24430 0.25965 0.40531 0.40533 0.43269 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=-5.51462225D-05. Quartic linear search produced a step of 0.65802. Iteration 1 RMS(Cart)= 0.00629336 RMS(Int)= 0.00003052 Iteration 2 RMS(Cart)= 0.00004261 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98644 0.00050 -0.00376 0.00681 0.00304 2.98949 R2 1.91878 0.00045 -0.00290 0.00247 -0.00042 1.91835 R3 2.98657 0.00048 -0.00372 0.00651 0.00278 2.98935 R4 1.91878 0.00045 -0.00289 0.00248 -0.00042 1.91836 R5 2.98666 0.00047 -0.00359 0.00628 0.00269 2.98935 R6 1.91885 0.00043 -0.00289 0.00236 -0.00052 1.91833 R7 3.40171 0.00034 -0.00281 0.00332 0.00051 3.40222 R8 3.40182 0.00028 -0.00279 0.00287 0.00009 3.40191 R9 3.40186 0.00034 -0.00274 0.00329 0.00055 3.40240 R10 3.40220 0.00012 -0.00271 0.00182 -0.00090 3.40130 R11 3.40187 0.00031 -0.00274 0.00306 0.00032 3.40219 R12 3.40218 0.00013 -0.00275 0.00188 -0.00087 3.40131 A1 2.04149 0.00080 0.00588 0.00168 0.00756 2.04904 A2 2.04133 0.00080 0.00568 0.00187 0.00755 2.04888 A3 2.20033 -0.00160 -0.01155 -0.00353 -0.01508 2.18525 A4 2.04185 0.00073 0.00581 0.00129 0.00710 2.04895 A5 2.04168 0.00070 0.00571 0.00107 0.00677 2.04845 A6 2.19962 -0.00143 -0.01151 -0.00234 -0.01385 2.18577 A7 2.04195 0.00071 0.00580 0.00116 0.00695 2.04890 A8 2.04185 0.00068 0.00588 0.00078 0.00666 2.04851 A9 2.19934 -0.00139 -0.01167 -0.00191 -0.01359 2.18576 A10 2.14726 -0.00077 -0.00578 -0.00157 -0.00735 2.13991 A11 2.14724 -0.00075 -0.00572 -0.00141 -0.00713 2.14011 A12 1.98869 0.00151 0.01151 0.00298 0.01448 2.00317 A13 2.14720 -0.00076 -0.00584 -0.00152 -0.00736 2.13984 A14 2.14705 -0.00073 -0.00582 -0.00119 -0.00701 2.14004 A15 1.98893 0.00149 0.01166 0.00271 0.01437 2.00330 A16 2.14693 -0.00071 -0.00582 -0.00107 -0.00689 2.14005 A17 2.14684 -0.00070 -0.00577 -0.00105 -0.00682 2.14003 A18 1.98941 0.00141 0.01159 0.00212 0.01370 2.00311 D1 0.00396 -0.00004 -0.00151 -0.00134 -0.00285 0.00111 D2 -3.13893 -0.00001 0.00033 -0.00070 -0.00038 -3.13931 D3 3.13553 0.00002 -0.00001 0.00099 0.00098 3.13652 D4 -0.00736 0.00005 0.00183 0.00162 0.00345 -0.00391 D5 -0.00402 0.00004 0.00155 0.00136 0.00291 -0.00111 D6 3.13895 0.00001 -0.00034 0.00070 0.00036 3.13931 D7 -3.13560 -0.00002 0.00004 -0.00096 -0.00092 -3.13652 D8 0.00738 -0.00005 -0.00184 -0.00163 -0.00347 0.00391 D9 -0.00401 0.00004 0.00152 0.00138 0.00290 -0.00111 D10 3.13889 0.00001 -0.00032 0.00075 0.00042 3.13931 D11 -3.13562 -0.00002 0.00003 -0.00092 -0.00090 -3.13652 D12 0.00727 -0.00004 -0.00182 -0.00155 -0.00337 0.00390 D13 0.00404 -0.00004 -0.00151 -0.00135 -0.00286 0.00118 D14 -3.13883 -0.00001 0.00032 -0.00079 -0.00047 -3.13931 D15 3.13566 0.00002 -0.00002 0.00096 0.00094 3.13660 D16 -0.00722 0.00004 0.00181 0.00151 0.00332 -0.00389 D17 0.00407 -0.00004 -0.00156 -0.00140 -0.00296 0.00111 D18 -3.13890 -0.00001 0.00033 -0.00074 -0.00041 -3.13931 D19 3.13567 0.00002 -0.00005 0.00090 0.00085 3.13652 D20 -0.00730 0.00004 0.00184 0.00156 0.00340 -0.00390 D21 -0.00404 0.00004 0.00152 0.00134 0.00286 -0.00118 D22 3.13883 0.00001 -0.00032 0.00079 0.00047 3.13930 D23 -3.13564 -0.00002 0.00001 -0.00096 -0.00095 -3.13659 D24 0.00723 -0.00004 -0.00183 -0.00151 -0.00334 0.00389 Item Value Threshold Converged? Maximum Force 0.001601 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.016319 0.001800 NO RMS Displacement 0.006289 0.001200 NO Predicted change in Energy=-8.693145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.083595 0.001344 0.074346 2 1 0 0.018724 0.000301 3.223672 3 1 0 1.950918 0.001391 5.709973 4 1 0 4.709902 -0.009967 4.192334 5 1 0 5.897664 -0.011384 1.275161 6 1 0 3.203767 -0.010103 -0.356091 7 7 0 2.998331 -0.011924 0.638038 8 7 0 0.982240 -0.005337 2.904093 9 7 0 3.951721 -0.011838 3.517282 10 13 0 1.265357 -0.005432 1.126018 11 13 0 4.396018 -0.012285 1.772605 12 13 0 2.270796 -0.005354 4.160769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.149994 0.000000 3 H 5.936934 3.148820 0.000000 4 H 6.193598 4.790152 3.148864 0.000000 5 H 5.936793 6.193446 5.936709 3.149710 0.000000 6 H 3.149742 4.791588 6.194101 4.791306 3.149297 7 N 2.968773 3.945088 5.178974 3.944933 2.968511 8 N 2.969019 1.015149 2.968391 3.943988 5.178305 9 N 5.178454 3.943960 2.968380 1.015153 2.968804 10 Al 1.581967 2.440140 4.634942 4.611637 4.634711 11 Al 4.634788 4.611557 4.634821 2.440003 1.581895 12 Al 4.634948 2.439265 1.581898 2.439314 4.634753 6 7 8 9 10 6 H 0.000000 7 N 1.015135 0.000000 8 N 3.945124 3.033096 0.000000 9 N 3.944928 3.032985 3.032138 0.000000 10 Al 2.440103 1.800380 1.800473 3.596490 0.000000 11 Al 2.439839 1.800214 3.596413 1.800361 3.196742 12 Al 4.612210 3.597080 1.799892 1.799896 3.196971 11 12 11 Al 0.000000 12 Al 3.196865 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 -1.792980 -2.921343 0.005209 2 1 0 1.318669 -2.431350 0.001478 3 1 0 3.426422 -0.092027 0.005118 4 1 0 1.447225 2.357077 0.001479 5 1 0 -1.633363 3.013304 0.005208 6 1 0 -2.765439 0.074519 0.001457 7 7 0 -1.750678 0.047120 -0.001648 8 7 0 0.834619 -1.539043 -0.001634 9 7 0 0.916027 1.492002 -0.001635 10 13 0 -0.965533 -1.573037 0.000369 11 13 0 -0.879593 1.622550 0.000370 12 13 0 1.845102 -0.049569 0.000373 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1825081 2.1817540 1.0910665 Standard basis: 6-31G(d,p) (6D, 7F) There are 132 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. 132 basis functions, 282 primitive gaussians, 132 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 381.6608507470 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -895.389423960 A.U. after 12 cycles Convg = 0.1597D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000146586 -0.000020143 -0.000117142 2 1 -0.000228055 -0.000037535 0.000026829 3 1 -0.000045148 -0.000018552 0.000203727 4 1 0.000181730 -0.000037977 0.000126598 5 1 0.000184181 -0.000020924 -0.000051769 6 1 0.000031520 -0.000038318 -0.000241117 7 7 -0.000110223 0.000060996 0.000388107 8 7 0.000029458 0.000061294 -0.000277276 9 7 0.000036121 0.000060942 -0.000259308 10 13 -0.000050361 -0.000001773 -0.000069309 11 13 0.000168854 -0.000002838 -0.000040322 12 13 -0.000051491 -0.000005173 0.000310982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388107 RMS 0.000143267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000399847 RMS 0.000122051 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 1 2 3 4 Trust test= 1.08D+00 RLast= 4.43D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.03055 0.03116 0.03117 0.03117 0.03117 Eigenvalues --- 0.03117 0.03117 0.03117 0.03121 0.11223 Eigenvalues --- 0.11824 0.11825 0.12648 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16009 0.22005 Eigenvalues --- 0.22037 0.24147 0.24215 0.24424 0.24427 Eigenvalues --- 0.24497 0.24804 0.40531 0.40533 0.40841 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=-3.31946797D-06. Quartic linear search produced a step of -0.05888. Iteration 1 RMS(Cart)= 0.00100503 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98949 0.00019 -0.00018 0.00156 0.00138 2.99086 R2 1.91835 0.00022 0.00002 0.00055 0.00057 1.91893 R3 2.98935 0.00021 -0.00016 0.00171 0.00155 2.99090 R4 1.91836 0.00022 0.00002 0.00054 0.00056 1.91892 R5 2.98935 0.00019 -0.00016 0.00157 0.00141 2.99076 R6 1.91833 0.00024 0.00003 0.00058 0.00062 1.91894 R7 3.40222 0.00011 -0.00003 0.00045 0.00042 3.40264 R8 3.40191 0.00016 -0.00001 0.00063 0.00062 3.40253 R9 3.40240 0.00006 -0.00003 0.00027 0.00023 3.40263 R10 3.40130 0.00040 0.00005 0.00151 0.00156 3.40287 R11 3.40219 0.00010 -0.00002 0.00042 0.00040 3.40259 R12 3.40131 0.00040 0.00005 0.00150 0.00155 3.40287 A1 2.04904 -0.00013 -0.00044 -0.00035 -0.00080 2.04825 A2 2.04888 -0.00009 -0.00044 -0.00013 -0.00057 2.04831 A3 2.18525 0.00023 0.00089 0.00048 0.00137 2.18662 A4 2.04895 -0.00006 -0.00042 -0.00012 -0.00054 2.04841 A5 2.04845 0.00002 -0.00040 0.00035 -0.00005 2.04840 A6 2.18577 0.00004 0.00082 -0.00022 0.00059 2.18636 A7 2.04890 -0.00007 -0.00041 -0.00012 -0.00053 2.04837 A8 2.04851 -0.00001 -0.00039 0.00018 -0.00021 2.04830 A9 2.18576 0.00008 0.00080 -0.00005 0.00075 2.18650 A10 2.13991 0.00007 0.00043 0.00010 0.00053 2.14044 A11 2.14011 0.00003 0.00042 -0.00011 0.00031 2.14042 A12 2.00317 -0.00010 -0.00085 0.00001 -0.00085 2.00233 A13 2.13984 0.00009 0.00043 0.00016 0.00059 2.14043 A14 2.14004 0.00007 0.00041 0.00007 0.00048 2.14053 A15 2.00330 -0.00015 -0.00085 -0.00023 -0.00108 2.00222 A16 2.14005 0.00005 0.00041 -0.00001 0.00039 2.14044 A17 2.14003 0.00005 0.00040 -0.00001 0.00040 2.14042 A18 2.00311 -0.00009 -0.00081 0.00002 -0.00079 2.00232 D1 0.00111 0.00000 0.00017 -0.00026 -0.00009 0.00102 D2 -3.13931 -0.00003 0.00002 -0.00087 -0.00084 -3.14015 D3 3.13652 0.00003 -0.00006 0.00095 0.00090 3.13741 D4 -0.00391 0.00001 -0.00020 0.00035 0.00014 -0.00376 D5 -0.00111 0.00000 -0.00017 0.00027 0.00010 -0.00102 D6 3.13931 0.00003 -0.00002 0.00086 0.00084 3.14015 D7 -3.13652 -0.00003 0.00005 -0.00095 -0.00089 -3.13741 D8 0.00391 -0.00001 0.00020 -0.00035 -0.00015 0.00376 D9 -0.00111 0.00000 -0.00017 0.00026 0.00009 -0.00102 D10 3.13931 0.00003 -0.00002 0.00086 0.00084 3.14015 D11 -3.13652 -0.00003 0.00005 -0.00096 -0.00091 -3.13743 D12 0.00390 -0.00001 0.00020 -0.00036 -0.00016 0.00374 D13 0.00118 -0.00001 0.00017 -0.00029 -0.00012 0.00106 D14 -3.13931 -0.00003 0.00003 -0.00085 -0.00082 -3.14013 D15 3.13660 0.00003 -0.00006 0.00093 0.00087 3.13747 D16 -0.00389 0.00001 -0.00020 0.00037 0.00017 -0.00372 D17 0.00111 0.00000 0.00017 -0.00026 -0.00008 0.00103 D18 -3.13931 -0.00003 0.00002 -0.00085 -0.00083 -3.14014 D19 3.13652 0.00003 -0.00005 0.00096 0.00091 3.13743 D20 -0.00390 0.00001 -0.00020 0.00037 0.00017 -0.00373 D21 -0.00118 0.00001 -0.00017 0.00028 0.00012 -0.00107 D22 3.13930 0.00003 -0.00003 0.00084 0.00082 3.14012 D23 -3.13659 -0.00003 0.00006 -0.00094 -0.00088 -3.13747 D24 0.00389 -0.00001 0.00020 -0.00037 -0.00018 0.00372 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.003077 0.001800 NO RMS Displacement 0.001005 0.001200 YES Predicted change in Energy=-2.082417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.082516 0.000669 0.073299 2 1 0 0.018030 0.000025 3.223188 3 1 0 1.950572 0.000719 5.711601 4 1 0 4.710571 -0.010237 4.192238 5 1 0 5.899274 -0.012070 1.274513 6 1 0 3.203557 -0.010382 -0.355831 7 7 0 2.998215 -0.011405 0.638651 8 7 0 0.981946 -0.004820 2.903837 9 7 0 3.952041 -0.011320 3.517131 10 13 0 1.264716 -0.004987 1.125582 11 13 0 4.396989 -0.011848 1.772401 12 13 0 2.270607 -0.004932 4.161590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.150549 0.000000 3 H 5.939704 3.150702 0.000000 4 H 6.195537 4.791567 3.150584 0.000000 5 H 5.939508 6.195685 5.939711 3.150577 0.000000 6 H 3.150425 4.791353 6.195468 4.791244 3.150383 7 N 2.970029 3.944802 5.180012 3.944635 2.969926 8 N 2.970008 1.015452 2.970153 3.944953 5.180238 9 N 5.180092 3.944994 2.970139 1.015450 2.970025 10 Al 1.582696 2.440123 4.637025 4.612844 4.636956 11 Al 4.637001 4.613047 4.637069 2.440071 1.582641 12 Al 4.637014 2.440231 1.582716 2.440162 4.637077 6 7 8 9 10 6 H 0.000000 7 N 1.015461 0.000000 8 N 3.944746 3.032565 0.000000 9 N 3.944624 3.032397 3.032761 0.000000 10 Al 2.440025 1.800601 1.800597 3.597397 0.000000 11 Al 2.440011 1.800544 3.597598 1.800572 3.198368 12 Al 4.612755 3.597298 1.800720 1.800719 3.198306 11 12 11 Al 0.000000 12 Al 3.198401 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 2.054066 -2.745988 0.004146 2 1 0 2.746988 0.327415 0.000826 3 1 0 1.350963 3.151955 0.004078 4 1 0 -1.657091 2.215058 0.000839 5 1 0 -3.405121 -0.406110 0.004143 6 1 0 -1.089777 -2.542481 0.000789 7 7 0 -0.689762 -1.609130 -0.001515 8 7 0 1.738677 0.207221 -0.001493 9 7 0 -1.048850 1.401930 -0.001490 10 13 0 1.106100 -1.478599 0.000431 11 13 0 -1.833629 -0.218619 0.000428 12 13 0 0.727491 1.697218 0.000422 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1809232 2.1806836 1.0904025 Standard basis: 6-31G(d,p) (6D, 7F) There are 132 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. 132 basis functions, 282 primitive gaussians, 132 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 381.5545502820 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -895.389428315 A.U. after 11 cycles Convg = 0.6376D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002431 -0.000010253 0.000002604 2 1 0.000010401 -0.000025959 -0.000015790 3 1 0.000003499 -0.000010093 -0.000036652 4 1 -0.000007778 -0.000025898 -0.000007784 5 1 -0.000012874 -0.000010144 0.000001865 6 1 -0.000002271 -0.000026097 0.000008386 7 7 0.000049965 0.000066568 -0.000025325 8 7 -0.000029670 0.000066677 0.000076407 9 7 -0.000088166 0.000066887 -0.000051183 10 13 0.000019243 -0.000029961 -0.000020125 11 13 0.000052005 -0.000030041 -0.000001649 12 13 0.000003214 -0.000031685 0.000069244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088166 RMS 0.000036938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089789 RMS 0.000025792 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 1 2 3 4 5 Trust test= 2.09D+00 RLast= 5.50D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02730 0.03104 0.03116 0.03117 0.03117 Eigenvalues --- 0.03117 0.03117 0.03117 0.03121 0.11020 Eigenvalues --- 0.11821 0.11828 0.13064 0.15941 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.21180 Eigenvalues --- 0.22216 0.23991 0.24272 0.24371 0.24425 Eigenvalues --- 0.24571 0.27858 0.40529 0.40533 0.41890 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=-2.79221722D-07. Quartic linear search produced a step of 0.00727. Iteration 1 RMS(Cart)= 0.00033449 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99086 0.00000 0.00001 0.00005 0.00006 2.99092 R2 1.91893 -0.00001 0.00000 0.00001 0.00001 1.91894 R3 2.99090 -0.00004 0.00001 -0.00022 -0.00021 2.99069 R4 1.91892 -0.00001 0.00000 0.00001 0.00002 1.91894 R5 2.99076 -0.00001 0.00001 -0.00003 -0.00002 2.99074 R6 1.91894 -0.00001 0.00000 0.00002 0.00003 1.91897 R7 3.40264 0.00003 0.00000 0.00016 0.00016 3.40280 R8 3.40253 -0.00003 0.00000 -0.00008 -0.00007 3.40246 R9 3.40263 0.00006 0.00000 0.00025 0.00025 3.40289 R10 3.40287 -0.00003 0.00001 -0.00001 0.00000 3.40286 R11 3.40259 0.00000 0.00000 0.00003 0.00003 3.40262 R12 3.40287 -0.00001 0.00001 0.00003 0.00004 3.40291 A1 2.04825 0.00001 -0.00001 0.00001 0.00000 2.04825 A2 2.04831 0.00002 0.00000 0.00006 0.00005 2.04836 A3 2.18662 -0.00003 0.00001 -0.00006 -0.00005 2.18657 A4 2.04841 0.00000 0.00000 -0.00001 -0.00002 2.04839 A5 2.04840 0.00002 0.00000 0.00012 0.00011 2.04852 A6 2.18636 -0.00003 0.00000 -0.00010 -0.00009 2.18627 A7 2.04837 -0.00005 0.00000 -0.00025 -0.00025 2.04812 A8 2.04830 -0.00004 0.00000 -0.00019 -0.00019 2.04811 A9 2.18650 0.00009 0.00001 0.00044 0.00044 2.18695 A10 2.14044 -0.00002 0.00000 -0.00005 -0.00004 2.14040 A11 2.14042 -0.00003 0.00000 -0.00013 -0.00013 2.14029 A12 2.00233 0.00005 -0.00001 0.00018 0.00017 2.00250 A13 2.14043 0.00001 0.00000 0.00006 0.00007 2.14050 A14 2.14053 0.00003 0.00000 0.00017 0.00017 2.14070 A15 2.00222 -0.00004 -0.00001 -0.00023 -0.00024 2.00199 A16 2.14044 0.00002 0.00000 0.00011 0.00011 2.14056 A17 2.14042 0.00002 0.00000 0.00012 0.00012 2.14055 A18 2.00232 -0.00004 -0.00001 -0.00023 -0.00024 2.00208 D1 0.00102 -0.00001 0.00000 -0.00025 -0.00025 0.00077 D2 -3.14015 -0.00001 -0.00001 -0.00044 -0.00045 -3.14060 D3 3.13741 0.00002 0.00001 0.00063 0.00064 3.13805 D4 -0.00376 0.00001 0.00000 0.00044 0.00044 -0.00332 D5 -0.00102 0.00001 0.00000 0.00025 0.00025 -0.00077 D6 3.14015 0.00001 0.00001 0.00044 0.00045 3.14060 D7 -3.13741 -0.00002 -0.00001 -0.00063 -0.00064 -3.13805 D8 0.00376 -0.00001 0.00000 -0.00044 -0.00044 0.00332 D9 -0.00102 0.00001 0.00000 0.00024 0.00024 -0.00078 D10 3.14015 0.00001 0.00001 0.00043 0.00044 3.14059 D11 -3.13743 -0.00002 -0.00001 -0.00064 -0.00064 -3.13808 D12 0.00374 -0.00001 0.00000 -0.00044 -0.00045 0.00329 D13 0.00106 -0.00001 0.00000 -0.00025 -0.00025 0.00081 D14 -3.14013 -0.00001 -0.00001 -0.00043 -0.00043 -3.14056 D15 3.13747 0.00002 0.00001 0.00062 0.00063 3.13810 D16 -0.00372 0.00001 0.00000 0.00045 0.00045 -0.00327 D17 0.00103 -0.00001 0.00000 -0.00024 -0.00024 0.00079 D18 -3.14014 -0.00001 -0.00001 -0.00043 -0.00044 -3.14058 D19 3.13743 0.00002 0.00001 0.00064 0.00064 3.13808 D20 -0.00373 0.00001 0.00000 0.00044 0.00045 -0.00329 D21 -0.00107 0.00001 0.00000 0.00026 0.00026 -0.00081 D22 3.14012 0.00001 0.00001 0.00043 0.00043 3.14055 D23 -3.13747 -0.00002 -0.00001 -0.00062 -0.00063 -3.13810 D24 0.00372 -0.00001 0.00000 -0.00045 -0.00045 0.00326 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000867 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-1.622104D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.5827 -DE/DX = 0.0 ! ! R2 R(2,8) 1.0155 -DE/DX = 0.0 ! ! R3 R(3,12) 1.5827 -DE/DX = 0.0 ! ! R4 R(4,9) 1.0155 -DE/DX = 0.0 ! ! R5 R(5,11) 1.5826 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0155 -DE/DX = 0.0 ! ! R7 R(7,10) 1.8006 -DE/DX = 0.0 ! ! R8 R(7,11) 1.8005 -DE/DX = 0.0 ! ! R9 R(8,10) 1.8006 -DE/DX = 0.0001 ! ! R10 R(8,12) 1.8007 -DE/DX = 0.0 ! ! R11 R(9,11) 1.8006 -DE/DX = 0.0 ! ! R12 R(9,12) 1.8007 -DE/DX = 0.0 ! ! A1 A(6,7,10) 117.3559 -DE/DX = 0.0 ! ! A2 A(6,7,11) 117.3593 -DE/DX = 0.0 ! ! A3 A(10,7,11) 125.2842 -DE/DX = 0.0 ! ! A4 A(2,8,10) 117.3653 -DE/DX = 0.0 ! ! A5 A(2,8,12) 117.3648 -DE/DX = 0.0 ! ! A6 A(10,8,12) 125.2693 -DE/DX = 0.0 ! ! A7 A(4,9,11) 117.3629 -DE/DX = 0.0 ! ! A8 A(4,9,12) 117.359 -DE/DX = 0.0 ! ! A9 A(11,9,12) 125.2774 -DE/DX = 0.0001 ! ! A10 A(1,10,7) 122.6382 -DE/DX = 0.0 ! ! A11 A(1,10,8) 122.6369 -DE/DX = 0.0 ! ! A12 A(7,10,8) 114.7249 -DE/DX = 0.0 ! ! A13 A(5,11,7) 122.6379 -DE/DX = 0.0 ! ! A14 A(5,11,9) 122.6431 -DE/DX = 0.0 ! ! A15 A(7,11,9) 114.719 -DE/DX = 0.0 ! ! A16 A(3,12,8) 122.6382 -DE/DX = 0.0 ! ! A17 A(3,12,9) 122.6373 -DE/DX = 0.0 ! ! A18 A(8,12,9) 114.7245 -DE/DX = 0.0 ! ! D1 D(6,7,10,1) 0.0583 -DE/DX = 0.0 ! ! D2 D(6,7,10,8) -179.9175 -DE/DX = 0.0 ! ! D3 D(11,7,10,1) 179.7604 -DE/DX = 0.0 ! ! D4 D(11,7,10,8) -0.2154 -DE/DX = 0.0 ! ! D5 D(6,7,11,5) -0.0582 -DE/DX = 0.0 ! ! D6 D(6,7,11,9) 179.9173 -DE/DX = 0.0 ! ! D7 D(10,7,11,5) -179.7603 -DE/DX = 0.0 ! ! D8 D(10,7,11,9) 0.2153 -DE/DX = 0.0 ! ! D9 D(2,8,10,1) -0.0585 -DE/DX = 0.0 ! ! D10 D(2,8,10,7) 179.9173 -DE/DX = 0.0 ! ! D11 D(12,8,10,1) -179.7616 -DE/DX = 0.0 ! ! D12 D(12,8,10,7) 0.2142 -DE/DX = 0.0 ! ! D13 D(2,8,12,3) 0.0607 -DE/DX = 0.0 ! ! D14 D(2,8,12,9) -179.9162 -DE/DX = 0.0 ! ! D15 D(10,8,12,3) 179.7638 -DE/DX = 0.0 ! ! D16 D(10,8,12,9) -0.2131 -DE/DX = 0.0 ! ! D17 D(4,9,11,5) 0.0589 -DE/DX = 0.0 ! ! D18 D(4,9,11,7) -179.9167 -DE/DX = 0.0 ! ! D19 D(12,9,11,5) 179.7617 -DE/DX = 0.0 ! ! D20 D(12,9,11,7) -0.2139 -DE/DX = 0.0 ! ! D21 D(4,9,12,3) -0.0612 -DE/DX = 0.0 ! ! D22 D(4,9,12,8) 179.9157 -DE/DX = 0.0 ! ! D23 D(11,9,12,3) -179.764 -DE/DX = 0.0 ! ! D24 D(11,9,12,8) 0.2129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.082516 0.000669 0.073299 2 1 0 0.018030 0.000025 3.223188 3 1 0 1.950572 0.000719 5.711601 4 1 0 4.710571 -0.010237 4.192238 5 1 0 5.899274 -0.012070 1.274513 6 1 0 3.203557 -0.010382 -0.355831 7 7 0 2.998215 -0.011405 0.638651 8 7 0 0.981946 -0.004820 2.903837 9 7 0 3.952041 -0.011320 3.517131 10 13 0 1.264716 -0.004987 1.125582 11 13 0 4.396989 -0.011848 1.772401 12 13 0 2.270607 -0.004932 4.161590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.150549 0.000000 3 H 5.939704 3.150702 0.000000 4 H 6.195537 4.791567 3.150584 0.000000 5 H 5.939508 6.195685 5.939711 3.150577 0.000000 6 H 3.150425 4.791353 6.195468 4.791244 3.150383 7 N 2.970029 3.944802 5.180012 3.944635 2.969926 8 N 2.970008 1.015452 2.970153 3.944953 5.180238 9 N 5.180092 3.944994 2.970139 1.015450 2.970025 10 Al 1.582696 2.440123 4.637025 4.612844 4.636956 11 Al 4.637001 4.613047 4.637069 2.440071 1.582641 12 Al 4.637014 2.440231 1.582716 2.440162 4.637077 6 7 8 9 10 6 H 0.000000 7 N 1.015461 0.000000 8 N 3.944746 3.032565 0.000000 9 N 3.944624 3.032397 3.032761 0.000000 10 Al 2.440025 1.800601 1.800597 3.597397 0.000000 11 Al 2.440011 1.800544 3.597598 1.800572 3.198368 12 Al 4.612755 3.597298 1.800720 1.800719 3.198306 11 12 11 Al 0.000000 12 Al 3.198401 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 2.054066 -2.745988 0.004146 2 1 0 2.746988 0.327415 0.000826 3 1 0 1.350963 3.151955 0.004078 4 1 0 -1.657091 2.215058 0.000839 5 1 0 -3.405121 -0.406110 0.004143 6 1 0 -1.089777 -2.542481 0.000789 7 7 0 -0.689762 -1.609130 -0.001515 8 7 0 1.738677 0.207221 -0.001493 9 7 0 -1.048850 1.401930 -0.001490 10 13 0 1.106100 -1.478599 0.000431 11 13 0 -1.833629 -0.218619 0.000428 12 13 0 0.727491 1.697218 0.000422 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1809232 2.1806836 1.0904025 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.02507 -56.02505 -56.02502 -14.29279 -14.29276 Alpha occ. eigenvalues -- -14.29276 -4.11493 -4.11491 -4.11489 -2.67161 Alpha occ. eigenvalues -- -2.67159 -2.67157 -2.66575 -2.66574 -2.66573 Alpha occ. eigenvalues -- -2.66569 -2.66568 -2.66567 -0.79772 -0.78094 Alpha occ. eigenvalues -- -0.78094 -0.46987 -0.42723 -0.42721 -0.38549 Alpha occ. eigenvalues -- -0.38548 -0.33888 -0.32821 -0.29127 -0.29127 Alpha occ. eigenvalues -- -0.29003 -0.25043 -0.25042 Alpha virt. eigenvalues -- -0.00688 -0.00687 -0.00319 0.02037 0.02484 Alpha virt. eigenvalues -- 0.02485 0.07858 0.08364 0.08366 0.09602 Alpha virt. eigenvalues -- 0.10512 0.10513 0.12789 0.17562 0.17876 Alpha virt. eigenvalues -- 0.17880 0.21150 0.21152 0.21427 0.27161 Alpha virt. eigenvalues -- 0.27165 0.28690 0.28694 0.35911 0.35915 Alpha virt. eigenvalues -- 0.36331 0.39260 0.47387 0.47722 0.51898 Alpha virt. eigenvalues -- 0.51902 0.56250 0.57849 0.57852 0.62815 Alpha virt. eigenvalues -- 0.62819 0.65973 0.75526 0.78562 0.78569 Alpha virt. eigenvalues -- 0.86360 0.86361 0.86361 0.87507 0.88580 Alpha virt. eigenvalues -- 0.88582 0.91823 0.91825 0.98526 0.98531 Alpha virt. eigenvalues -- 1.03104 1.04656 1.09569 1.09575 1.17499 Alpha virt. eigenvalues -- 1.17500 1.19439 1.31774 1.31781 1.61564 Alpha virt. eigenvalues -- 1.62210 1.62212 1.69172 1.87697 1.87699 Alpha virt. eigenvalues -- 1.96714 2.07299 2.07304 2.12309 2.13669 Alpha virt. eigenvalues -- 2.13889 2.13891 2.16079 2.16081 2.16991 Alpha virt. eigenvalues -- 2.19172 2.19173 2.22438 2.22439 2.23752 Alpha virt. eigenvalues -- 2.35647 2.39869 2.39873 2.42433 2.57204 Alpha virt. eigenvalues -- 2.57206 2.58625 2.63956 2.63959 2.65968 Alpha virt. eigenvalues -- 2.72190 2.75474 2.75481 3.33189 3.33191 Alpha virt. eigenvalues -- 3.34920 3.86958 3.89240 3.89247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.734362 -0.000686 -0.000001 0.000000 -0.000001 -0.000687 2 H -0.000686 0.446190 -0.000686 -0.000009 0.000000 -0.000009 3 H -0.000001 -0.000686 0.734329 -0.000686 -0.000001 0.000000 4 H 0.000000 -0.000009 -0.000686 0.446341 -0.000685 -0.000009 5 H -0.000001 0.000000 -0.000001 -0.000685 0.734312 -0.000687 6 H -0.000687 -0.000009 0.000000 -0.000009 -0.000687 0.446238 7 N -0.008983 0.000427 -0.000006 0.000427 -0.008981 0.333814 8 N -0.008984 0.333843 -0.008975 0.000426 -0.000006 0.000427 9 N -0.000006 0.000427 -0.008978 0.333785 -0.008980 0.000427 10 Al 0.390645 -0.020962 0.004239 0.001230 0.004238 -0.020972 11 Al 0.004236 0.001229 0.004237 -0.020982 0.390654 -0.020981 12 Al 0.004239 -0.020985 0.390651 -0.021000 0.004239 0.001229 7 8 9 10 11 12 1 H -0.008983 -0.008984 -0.000006 0.390645 0.004236 0.004239 2 H 0.000427 0.333843 0.000427 -0.020962 0.001229 -0.020985 3 H -0.000006 -0.008975 -0.008978 0.004239 0.004237 0.390651 4 H 0.000427 0.000426 0.333785 0.001230 -0.020982 -0.021000 5 H -0.008981 -0.000006 -0.008980 0.004238 0.390654 0.004239 6 H 0.333814 0.000427 0.000427 -0.020972 -0.020981 0.001229 7 N 6.678414 -0.009361 -0.009372 0.411735 0.411805 -0.010556 8 N -0.009361 6.678421 -0.009370 0.411727 -0.010535 0.411766 9 N -0.009372 -0.009370 6.678244 -0.010548 0.411756 0.411751 10 Al 0.411735 0.411727 -0.010548 11.259128 -0.036422 -0.036421 11 Al 0.411805 -0.010535 0.411756 -0.036422 11.259289 -0.036462 12 Al -0.010556 0.411766 0.411751 -0.036421 -0.036462 11.259458 Mulliken atomic charges: 1 1 H -0.114135 2 H 0.261221 3 H -0.114124 4 H 0.261162 5 H -0.114103 6 H 0.261209 7 N -0.789363 8 N -0.789380 9 N -0.789138 10 Al 0.642383 11 Al 0.642176 12 Al 0.642092 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 -0.528154 8 N -0.528159 9 N -0.527976 10 Al 0.528248 11 Al 0.528073 12 Al 0.527967 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1037.4360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0001 Z= 0.0070 Tot= 0.0070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4696 YY= -57.4715 ZZ= -52.7668 XY= 0.0002 XZ= 0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5670 YY= -1.5689 ZZ= 3.1358 XY= 0.0002 XZ= 0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.0732 YYY= -8.5802 ZZZ= -0.0064 XYY= -23.0676 XXY= 8.5782 XXZ= -0.0435 XZZ= -0.0002 YZZ= -0.0010 YYZ= -0.0430 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -798.6179 YYYY= -798.6074 ZZZZ= -71.6334 XXXY= -0.0077 XXXZ= 0.1748 YYYX= 0.0012 YYYZ= -0.0615 ZZZX= 0.0002 ZZZY= 0.0004 XXYY= -266.2053 XXZZ= -134.5034 YYZZ= -134.4950 XXYZ= 0.0657 YYXZ= -0.1734 ZZXY= -0.0007 N-N= 3.815545502820D+02 E-N=-2.891513053637D+03 KE= 8.909016012649D+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,1,B5,2,A4,3,D3,0 N,6,B6,1,A5,2,D4,0 N,7,B7,6,A6,1,D5,0 N,7,B8,6,A7,1,D6,0 Al,8,B9,7,A8,6,D7,0 Al,9,B10,7,A9,6,D8,0 Al,8,B11,7,A10,6,D9,0 Variables: B1=3.15054899 B2=3.15070188 B3=3.150584 B4=3.1505773 B5=3.15042464 B6=1.01546079 B7=3.03256505 B8=3.03239658 B9=1.8005968 B10=1.80057199 B11=1.80071972 A1=140.99367219 A2=99.00087493 A3=140.99860967 A4=99.00155567 A5=70.5049451 A6=149.99336695 A7=150.00000521 A8=32.63759861 A9=32.64019862 A10=92.63188351 D1=-0.2379141 D2=0.23742211 D3=0.23985143 D4=0.0886862 D5=-0.11509453 D6=-179.66317767 D7=0.14645033 D8=-0.14684006 D9=-179.67844612 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d,p)|Al3H6N3|PCUSER|11-Mar-2011|0||# op t=maxcycle=50 b3lyp/6-31g(d,p) geom=connectivity||ALUMIZENE SECOND OPT IMISATION||0,1|H,0.0825157121,0.00066898,0.0732988195|H,0.0180295522,0 .0000252588,3.2231877138|H,1.9505719819,0.0007191904,5.7116011872|H,4. 7105711517,-0.0102372428,4.1922381323|H,5.8992738843,-0.0120699825,1.2 745130259|H,3.2035573924,-0.0103823805,-0.3558306291|N,2.9982150444,-0 .0114052407,0.6386511915|N,0.9819455541,-0.0048196463,2.9038365547|N,3 .9520410571,-0.0113201254,3.5171308158|Al,1.2647155341,-0.0049869188,1 .1255818058|Al,4.3969885593,-0.0118479243,1.7724013402|Al,2.2706072077 ,-0.0049322107,4.1615895719||Version=IA32W-G03RevE.01|State=1-A|HF=-89 5.3894283|RMSD=6.376e-009|RMSF=3.694e-005|Thermal=0.|Dipole=-0.0001625 ,0.0027365,-0.0000159|PG=C01 [X(Al3H6N3)]||@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 11 minutes 6.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 11 01:45:19 2011.