Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4140. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_NH3AlH3_Opt.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- NPA_NH3AlH3_Opt --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.5419 1.64126 0. H -1.54213 0.07399 -0.90492 H -1.54218 0.07394 0.90486 H 0.74896 -0.44835 0.00006 H 0.74848 1.11887 -0.90498 H 0.7485 1.11895 0.90492 N -1.14679 0.59633 0. Al 0.35346 0.59633 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1171 estimate D2E/DX2 ! ! R2 R(2,7) 1.1171 estimate D2E/DX2 ! ! R3 R(3,7) 1.1171 estimate D2E/DX2 ! ! R4 R(4,8) 1.117 estimate D2E/DX2 ! ! R5 R(5,8) 1.1172 estimate D2E/DX2 ! ! R6 R(6,8) 1.1172 estimate D2E/DX2 ! ! R7 R(7,8) 1.5003 estimate D2E/DX2 ! ! A1 A(1,7,2) 108.191 estimate D2E/DX2 ! ! A2 A(1,7,3) 108.1922 estimate D2E/DX2 ! ! A3 A(1,7,8) 110.7128 estimate D2E/DX2 ! ! A4 A(2,7,3) 108.193 estimate D2E/DX2 ! ! A5 A(2,7,8) 110.7248 estimate D2E/DX2 ! ! A6 A(3,7,8) 110.7282 estimate D2E/DX2 ! ! A7 A(4,8,5) 108.1971 estimate D2E/DX2 ! ! A8 A(4,8,6) 108.1957 estimate D2E/DX2 ! ! A9 A(4,8,7) 110.7359 estimate D2E/DX2 ! ! A10 A(5,8,6) 108.1987 estimate D2E/DX2 ! ! A11 A(5,8,7) 110.7071 estimate D2E/DX2 ! ! A12 A(6,8,7) 110.7081 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9967 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9975 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.992 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0088 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.997 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9866 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9984 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9958 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.541903 1.641261 0.000000 2 1 0 -1.542125 0.073988 -0.904922 3 1 0 -1.542184 0.073943 0.904863 4 1 0 0.748961 -0.448349 0.000060 5 1 0 0.748483 1.118872 -0.904978 6 1 0 0.748501 1.118954 0.904921 7 7 0 -1.146789 0.596330 0.000000 8 13 0 0.353461 0.596330 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809769 1.809785 0.000000 4 H 3.100730 2.518115 2.518095 0.000000 5 H 2.517488 2.517671 3.100735 1.809772 0.000000 6 H 2.517466 3.100718 2.517794 1.809755 1.809899 7 N 1.117137 1.117146 1.117140 2.164537 2.164276 8 Al 2.164321 2.164479 2.164517 1.117038 1.117174 6 7 8 6 H 0.000000 7 N 2.164288 0.000000 8 Al 1.117173 1.500250 0.000000 Stoichiometry AlH6N Framework group C1[X(AlH6N)] Deg. of freedom 18 Full point group C1 NOp 1 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 -1.318335 0.077250 1.042043 2 1 0 -1.318558 0.863817 -0.587847 3 1 0 -1.318612 -0.941018 -0.454083 4 1 0 0.972532 -0.077301 -1.041840 5 1 0 0.972049 0.941135 0.454176 6 1 0 0.972072 -0.863805 0.588075 7 7 0 -0.923220 -0.000007 -0.000027 8 13 0 0.577030 -0.000002 -0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501021 15.6561623 15.6559756 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 122 primitive gaussians, 64 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 78.7164252425 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 4.84D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081597. 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(RB3LYP) = -300.312133745 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.9944 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -55.81442 -14.42934 -3.99385 -2.54553 -2.54252 Alpha occ. eigenvalues -- -2.54252 -0.95542 -0.56134 -0.56133 -0.50169 Alpha occ. eigenvalues -- -0.35788 -0.24255 -0.24254 Alpha virt. eigenvalues -- -0.03606 0.02961 0.02962 0.10922 0.11916 Alpha virt. eigenvalues -- 0.11917 0.15529 0.29676 0.29679 0.37240 Alpha virt. eigenvalues -- 0.49591 0.49594 0.50584 0.57078 0.60979 Alpha virt. eigenvalues -- 0.60981 0.72653 0.72654 0.78794 0.78798 Alpha virt. eigenvalues -- 0.84413 0.97463 1.41582 1.45808 1.49967 Alpha virt. eigenvalues -- 1.49973 1.70631 1.70653 1.92763 1.98562 Alpha virt. eigenvalues -- 1.98565 1.99000 2.00388 2.18025 2.18029 Alpha virt. eigenvalues -- 2.18717 2.33007 2.33015 2.52989 2.57416 Alpha virt. eigenvalues -- 2.57422 2.61549 2.68865 2.68870 2.87032 Alpha virt. eigenvalues -- 2.88180 2.88194 3.15230 3.24510 3.24521 Alpha virt. eigenvalues -- 3.96150 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418875 -0.018632 -0.018632 0.005485 -0.007052 -0.007055 2 H -0.018632 0.418944 -0.018636 -0.007044 -0.007053 0.005488 3 H -0.018632 -0.018636 0.418940 -0.007044 0.005488 -0.007050 4 H 0.005485 -0.007044 -0.007044 0.779571 -0.036750 -0.036784 5 H -0.007052 -0.007053 0.005488 -0.036750 0.779402 -0.036753 6 H -0.007055 0.005488 -0.007050 -0.036784 -0.036753 0.779477 7 N 0.312737 0.312697 0.312703 -0.021877 -0.021926 -0.021922 8 Al -0.027810 -0.027785 -0.027786 0.442392 0.442460 0.442447 7 8 1 H 0.312737 -0.027810 2 H 0.312697 -0.027785 3 H 0.312703 -0.027786 4 H -0.021877 0.442392 5 H -0.021926 0.442460 6 H -0.021922 0.442447 7 N 6.535567 0.185618 8 Al 0.185618 11.649379 Mulliken charges: 1 1 H 0.342085 2 H 0.342021 3 H 0.342018 4 H -0.117950 5 H -0.117816 6 H -0.117848 7 N -0.593597 8 Al -0.078914 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.432527 8 Al -0.432527 Electronic spatial extent (au): = 135.8131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.6771 Y= 0.0002 Z= -0.0004 Tot= 6.6771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0750 YY= -22.0078 ZZ= -22.0075 XY= 0.0003 XZ= 0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9551 YY= -0.9777 ZZ= -0.9774 XY= 0.0003 XZ= 0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.2553 YYY= -0.8110 ZZZ= 3.5911 XYY= -9.9499 XXY= 0.0003 XXZ= 0.0011 XZZ= -9.9508 YZZ= 0.8114 YYZ= -3.5940 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107.4447 YYYY= -50.0663 ZZZZ= -50.0629 XXXY= 0.0014 XXXZ= 0.0043 YYYX= 0.1492 YYYZ= 0.0001 ZZZX= -0.6611 ZZZY= 0.0004 XXYY= -25.8983 XXZZ= -25.9008 YYZZ= -16.6887 XXYZ= 0.0001 YYXZ= 0.6607 ZZXY= -0.1486 N-N= 7.871642524248D+01 E-N=-8.731827069283D+02 KE= 3.019946345240D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.010593575 -0.056921431 -0.000009556 2 1 0.010610218 0.028452829 0.049294635 3 1 0.010608332 0.028452102 -0.049292332 4 1 0.112215068 -0.334886054 0.000020246 5 1 0.112013405 0.167379278 -0.289895189 6 1 0.111989885 0.167407179 0.289869564 7 7 -0.406326956 -0.000024692 -0.000006425 8 13 0.038296473 0.000140789 0.000019056 ------------------------------------------------------------------- Cartesian Forces: Max 0.406326956 RMS 0.151459373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.374514831 RMS 0.136961138 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.07379 0.10250 0.10251 0.10251 0.10252 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31855 0.31856 0.31856 0.56743 Eigenvalues --- 0.56743 0.56773 0.76594 RFO step: Lambda=-4.82832974D-01 EMin= 7.37889751D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.06627652 RMS(Int)= 0.00032993 Iteration 2 RMS(Cart)= 0.00045535 RMS(Int)= 0.00002418 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00002417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.05699 0.00000 -0.03187 -0.03187 2.07921 R2 2.11110 -0.05699 0.00000 -0.03187 -0.03187 2.07923 R3 2.11109 -0.05698 0.00000 -0.03187 -0.03187 2.07922 R4 2.11090 0.35293 0.00000 0.15057 0.15057 2.26146 R5 2.11115 0.35273 0.00000 0.15053 0.15053 2.26168 R6 2.11115 0.35271 0.00000 0.15052 0.15052 2.26167 R7 2.83506 0.37451 0.00000 0.13442 0.13442 2.96948 A1 1.88829 -0.01078 0.00000 -0.00752 -0.00754 1.88075 A2 1.88831 -0.01077 0.00000 -0.00751 -0.00754 1.88077 A3 1.93230 0.01031 0.00000 0.00719 0.00716 1.93947 A4 1.88832 -0.01078 0.00000 -0.00752 -0.00754 1.88078 A5 1.93251 0.01032 0.00000 0.00720 0.00717 1.93968 A6 1.93257 0.01031 0.00000 0.00719 0.00716 1.93973 A7 1.88840 0.01435 0.00000 0.01000 0.00996 1.89835 A8 1.88837 0.01436 0.00000 0.01001 0.00997 1.89834 A9 1.93271 -0.01377 0.00000 -0.00960 -0.00965 1.92306 A10 1.88842 0.01434 0.00000 0.01000 0.00995 1.89838 A11 1.93220 -0.01370 0.00000 -0.00955 -0.00960 1.92260 A12 1.93222 -0.01373 0.00000 -0.00957 -0.00962 1.92260 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D2 -1.04715 -0.00001 0.00000 -0.00001 -0.00001 -1.04716 D3 1.04706 0.00001 0.00000 0.00001 0.00001 1.04707 D4 -1.04735 0.00000 0.00000 0.00000 0.00000 -1.04735 D5 1.04715 -0.00001 0.00000 -0.00001 -0.00001 1.04714 D6 3.14136 0.00001 0.00000 0.00001 0.00001 3.14136 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D8 -3.14152 -0.00001 0.00000 -0.00001 -0.00001 -3.14153 D9 -1.04731 0.00001 0.00000 0.00001 0.00001 -1.04730 Item Value Threshold Converged? Maximum Force 0.374515 0.000450 NO RMS Force 0.136961 0.000300 NO Maximum Displacement 0.148418 0.001800 NO RMS Displacement 0.066133 0.001200 NO Predicted change in Energy=-1.896360D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.584870 1.622667 0.000000 2 1 0 -1.585085 0.083280 -0.888819 3 1 0 -1.585135 0.083233 0.888765 4 1 0 0.795929 -0.526888 0.000063 5 1 0 0.795446 1.158141 -0.972982 6 1 0 0.795445 1.158230 0.972920 7 7 0 -1.188353 0.596328 0.000000 8 13 0 0.383028 0.596339 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.777558 0.000000 3 H 1.777572 1.777583 0.000000 4 H 3.207615 2.613742 2.613716 0.000000 5 H 2.613117 2.613300 3.207599 1.945800 0.000000 6 H 2.613078 3.207571 2.613401 1.945784 1.945902 7 N 1.100272 1.100279 1.100276 2.280130 2.279865 8 Al 2.219453 2.219616 2.219651 1.196715 1.196830 6 7 8 6 H 0.000000 7 N 2.279860 0.000000 8 Al 1.196823 1.571381 0.000000 Stoichiometry AlH6N Framework group C1[X(AlH6N)] Deg. of freedom 18 Full point group C1 NOp 1 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 -1.365354 0.098633 1.021559 2 1 0 -1.365573 0.835388 -0.596126 3 1 0 -1.365621 -0.933971 -0.425331 4 1 0 1.015442 -0.108018 -1.118044 5 1 0 1.014960 1.022469 0.465666 6 1 0 1.014962 -0.914417 0.652773 7 7 0 -0.968838 -0.000007 -0.000030 8 13 0 0.602542 -0.000003 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 72.1932686 14.3833070 14.3831683 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 122 primitive gaussians, 64 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 75.5805003022 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 6.60D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_NH3AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.011127 0.000000 0.000001 Ang= 1.28 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081597. 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(RB3LYP) = -300.494986121 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.9973 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.010793796 -0.049298299 -0.000010506 2 1 0.010788212 0.024647589 0.042690926 3 1 0.010795810 0.024640795 -0.042692463 4 1 0.072755704 -0.234511960 0.000016429 5 1 0.072618269 0.117210195 -0.203022288 6 1 0.072596371 0.117252900 0.203026340 7 7 -0.298823932 -0.000019007 0.000000668 8 13 0.048475771 0.000077788 -0.000009105 ------------------------------------------------------------------- Cartesian Forces: Max 0.298823932 RMS 0.108020515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.266446115 RMS 0.096415990 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.83D-01 DEPred=-1.90D-01 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.64D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09246220 RMS(Int)= 0.03546666 Iteration 2 RMS(Cart)= 0.03997401 RMS(Int)= 0.00015360 Iteration 3 RMS(Cart)= 0.00004817 RMS(Int)= 0.00015012 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07921 -0.04987 -0.06374 0.00000 -0.06374 2.01547 R2 2.07923 -0.04987 -0.06375 0.00000 -0.06375 2.01548 R3 2.07922 -0.04987 -0.06374 0.00000 -0.06374 2.01548 R4 2.26146 0.24522 0.30114 0.00000 0.30114 2.56260 R5 2.26168 0.24509 0.30105 0.00000 0.30105 2.56273 R6 2.26167 0.24511 0.30104 0.00000 0.30104 2.56270 R7 2.96948 0.26645 0.26883 0.00000 0.26883 3.23831 A1 1.88075 -0.00800 -0.01508 0.00000 -0.01522 1.86553 A2 1.88077 -0.00799 -0.01507 0.00000 -0.01521 1.86556 A3 1.93947 0.00753 0.01433 0.00000 0.01417 1.95364 A4 1.88078 -0.00800 -0.01508 0.00000 -0.01522 1.86556 A5 1.93968 0.00757 0.01434 0.00000 0.01419 1.95387 A6 1.93973 0.00755 0.01433 0.00000 0.01418 1.95391 A7 1.89835 0.01426 0.01992 0.00000 0.01962 1.91798 A8 1.89834 0.01428 0.01994 0.00000 0.01964 1.91798 A9 1.92306 -0.01393 -0.01929 0.00000 -0.01958 1.90348 A10 1.89838 0.01427 0.01990 0.00000 0.01961 1.91799 A11 1.92260 -0.01390 -0.01920 0.00000 -0.01949 1.90312 A12 1.92260 -0.01394 -0.01923 0.00000 -0.01952 1.90308 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D2 -1.04716 -0.00001 -0.00001 0.00000 -0.00001 -1.04717 D3 1.04707 0.00000 0.00001 0.00000 0.00001 1.04708 D4 -1.04735 -0.00001 0.00000 0.00000 0.00000 -1.04735 D5 1.04714 -0.00001 -0.00002 0.00000 -0.00002 1.04712 D6 3.14136 0.00000 0.00001 0.00000 0.00001 3.14138 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D8 -3.14153 0.00000 -0.00001 0.00000 -0.00001 -3.14154 D9 -1.04730 0.00001 0.00001 0.00000 0.00001 -1.04729 Item Value Threshold Converged? Maximum Force 0.266446 0.000450 NO RMS Force 0.096416 0.000300 NO Maximum Displacement 0.299443 0.001800 NO RMS Displacement 0.131374 0.001200 NO Predicted change in Energy=-1.770415D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.668449 1.585644 0.000000 2 1 0 -1.668649 0.101779 -0.856755 3 1 0 -1.668682 0.101729 0.856712 4 1 0 0.886521 -0.685347 0.000067 5 1 0 0.886042 1.237368 -1.110185 6 1 0 0.885998 1.237474 1.110112 7 7 0 -1.270009 0.596324 -0.000001 8 13 0 0.443632 0.596361 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.713443 0.000000 3 H 1.713465 1.713467 0.000000 4 H 3.418372 2.807597 2.807560 0.000000 5 H 2.806997 2.807176 3.418330 2.220246 0.000000 6 H 2.806915 3.418273 2.807226 2.220234 2.220297 7 N 1.066541 1.066544 1.066546 2.508645 2.508387 8 Al 2.332288 2.332459 2.332488 1.356069 1.356141 6 7 8 6 H 0.000000 7 N 2.508344 0.000000 8 Al 1.356124 1.713642 0.000000 Stoichiometry AlH6N Framework group C1[X(AlH6N)] Deg. of freedom 18 Full point group C1 NOp 1 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 -1.458051 0.171285 0.974349 2 1 0 -1.458265 0.758185 -0.635444 3 1 0 -1.458303 -0.929413 -0.338825 4 1 0 1.096895 -0.221990 -1.262357 5 1 0 1.096439 1.204391 0.439091 6 1 0 1.096388 -0.982356 0.823617 7 7 0 -1.059622 -0.000007 -0.000034 8 13 0 0.654019 -0.000004 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 63.7538265 12.2577624 12.2576982 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 122 primitive gaussians, 64 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 70.2542522025 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 9.41D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_NH3AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999244 0.038870 -0.000001 0.000002 Ang= 4.46 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081597. 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(RB3LYP) = -300.708314716 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.009024942 -0.030838139 -0.000003920 2 1 0.009025888 0.015422717 0.026709254 3 1 0.009027784 0.015428173 -0.026714011 4 1 0.024374581 -0.103324055 0.000008754 5 1 0.024334180 0.051645577 -0.089444901 6 1 0.024330609 0.051664996 0.089455294 7 7 -0.153934514 -0.000026262 0.000004237 8 13 0.053816529 0.000026994 -0.000014707 ------------------------------------------------------------------- Cartesian Forces: Max 0.153934514 RMS 0.051431047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126855901 RMS 0.043838981 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68180. Iteration 1 RMS(Cart)= 0.09546700 RMS(Int)= 0.11077336 Iteration 2 RMS(Cart)= 0.08982556 RMS(Int)= 0.03589120 Iteration 3 RMS(Cart)= 0.03898900 RMS(Int)= 0.00049132 Iteration 4 RMS(Cart)= 0.00000561 RMS(Int)= 0.00049131 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01547 -0.03198 -0.10720 0.00000 -0.10720 1.90827 R2 2.01548 -0.03198 -0.10721 0.00000 -0.10721 1.90826 R3 2.01548 -0.03199 -0.10720 0.00000 -0.10720 1.90828 R4 2.56260 0.10562 0.50645 0.00000 0.50645 3.06905 R5 2.56273 0.10557 0.50631 0.00000 0.50631 3.06905 R6 2.56270 0.10559 0.50628 0.00000 0.50628 3.06898 R7 3.23831 0.12686 0.45213 0.00000 0.45213 3.69044 A1 1.86553 -0.00317 -0.02559 0.00000 -0.02597 1.83956 A2 1.86556 -0.00317 -0.02558 0.00000 -0.02596 1.83960 A3 1.95364 0.00291 0.02384 0.00000 0.02342 1.97706 A4 1.86556 -0.00317 -0.02560 0.00000 -0.02597 1.83959 A5 1.95387 0.00292 0.02386 0.00000 0.02344 1.97731 A6 1.95391 0.00292 0.02384 0.00000 0.02342 1.97733 A7 1.91798 0.01371 0.03300 0.00000 0.03197 1.94995 A8 1.91798 0.01371 0.03303 0.00000 0.03200 1.94998 A9 1.90348 -0.01394 -0.03294 0.00000 -0.03387 1.86960 A10 1.91799 0.01370 0.03298 0.00000 0.03196 1.94994 A11 1.90312 -0.01392 -0.03277 0.00000 -0.03370 1.86942 A12 1.90308 -0.01392 -0.03283 0.00000 -0.03376 1.86932 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D2 -1.04717 0.00000 -0.00002 0.00000 -0.00002 -1.04719 D3 1.04708 0.00000 0.00002 0.00000 0.00002 1.04710 D4 -1.04735 0.00000 0.00000 0.00000 0.00000 -1.04735 D5 1.04712 0.00000 -0.00003 0.00000 -0.00002 1.04710 D6 3.14138 0.00000 0.00002 0.00000 0.00002 3.14139 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04718 D8 -3.14154 0.00000 -0.00002 0.00000 -0.00002 -3.14156 D9 -1.04729 0.00000 0.00002 0.00000 0.00002 -1.04726 Item Value Threshold Converged? Maximum Force 0.126856 0.000450 NO RMS Force 0.043839 0.000300 NO Maximum Displacement 0.510845 0.001800 NO RMS Displacement 0.218190 0.001200 NO Predicted change in Energy=-5.573432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.801734 1.523910 0.000002 2 1 0 -1.801907 0.132616 -0.803294 3 1 0 -1.801913 0.132560 0.803274 4 1 0 1.028435 -0.955674 0.000070 5 1 0 1.028018 1.372531 -1.344254 6 1 0 1.027879 1.372669 1.344158 7 7 0 -1.402634 0.596311 0.000000 8 13 0 0.550262 0.596407 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.606545 0.000000 3 H 1.606581 1.606568 0.000000 4 H 3.762737 3.136974 3.136919 0.000000 5 H 3.136468 3.136639 3.762700 2.688447 0.000000 6 H 3.136294 3.762575 3.136582 2.688448 2.688412 7 N 1.009812 1.009809 1.009821 2.884225 2.884026 8 Al 2.528270 2.528451 2.528468 1.624071 1.624070 6 7 8 6 H 0.000000 7 N 2.883901 0.000000 8 Al 1.624036 1.952896 0.000000 Stoichiometry AlH6N Framework group C1[X(AlH6N)] Deg. of freedom 18 Full point group C1 NOp 1 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 -1.609924 0.898721 0.229558 2 1 0 -1.610133 -0.250480 -0.893083 3 1 0 -1.610160 -0.648149 0.663490 4 1 0 1.220163 -1.503839 -0.384045 5 1 0 1.219839 1.084646 -1.110331 6 1 0 1.219666 0.419415 1.494478 7 7 0 -1.210855 -0.000034 -0.000016 8 13 0 0.742041 -0.000006 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 51.1233234 9.6094579 9.6094337 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 122 primitive gaussians, 64 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.3990810392 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 9.99D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_NH3AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.840092 0.542444 -0.000001 0.000006 Ang= 65.70 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081597. 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(RB3LYP) = -300.806957299 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000363120 0.011169024 0.000005583 2 1 -0.000362525 -0.005586421 -0.009672799 3 1 -0.000368179 -0.005576177 0.009662183 4 1 -0.008725414 0.002034614 -0.000004411 5 1 -0.008726099 -0.001018522 0.001759687 6 1 -0.008717432 -0.001013776 -0.001758606 7 7 -0.018925174 -0.000001382 -0.000006823 8 13 0.046187942 -0.000007360 0.000015187 ------------------------------------------------------------------- Cartesian Forces: Max 0.046187942 RMS 0.011377101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020018998 RMS 0.008003307 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07379 0.09993 0.09994 0.10615 0.10616 Eigenvalues --- 0.15793 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16072 0.22058 0.31855 0.31856 0.33725 Eigenvalues --- 0.56743 0.56763 0.71427 RFO step: Lambda=-7.67300665D-03 EMin= 7.37889751D-02 Quartic linear search produced a step of 0.00574. Iteration 1 RMS(Cart)= 0.06227022 RMS(Int)= 0.00402625 Iteration 2 RMS(Cart)= 0.00429349 RMS(Int)= 0.00205397 Iteration 3 RMS(Cart)= 0.00003313 RMS(Int)= 0.00205390 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00205390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90827 0.01040 -0.00062 0.03041 0.02979 1.93806 R2 1.90826 0.01040 -0.00062 0.03041 0.02979 1.93806 R3 1.90828 0.01039 -0.00062 0.03038 0.02976 1.93805 R4 3.06905 -0.00451 0.00291 0.00104 0.00395 3.07299 R5 3.06905 -0.00451 0.00291 0.00104 0.00395 3.07299 R6 3.06898 -0.00450 0.00291 0.00105 0.00396 3.07294 R7 3.69044 0.02002 0.00260 0.03389 0.03649 3.72693 A1 1.83956 0.00387 -0.00015 0.02274 0.02242 1.86198 A2 1.83960 0.00386 -0.00015 0.02267 0.02236 1.86196 A3 1.97706 -0.00342 0.00013 -0.02009 -0.02014 1.95692 A4 1.83959 0.00386 -0.00015 0.02270 0.02238 1.86197 A5 1.97731 -0.00342 0.00013 -0.02012 -0.02017 1.95715 A6 1.97733 -0.00341 0.00013 -0.02006 -0.02010 1.95722 A7 1.94995 0.01182 0.00018 0.07111 0.06615 2.01610 A8 1.94998 0.01182 0.00018 0.07114 0.06619 2.01617 A9 1.86960 -0.01301 -0.00019 -0.07829 -0.08208 1.78753 A10 1.94994 0.01182 0.00018 0.07110 0.06614 2.01608 A11 1.86942 -0.01303 -0.00019 -0.07842 -0.08221 1.78721 A12 1.86932 -0.01300 -0.00019 -0.07823 -0.08200 1.78732 D1 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 D2 -1.04719 0.00000 0.00000 -0.00004 -0.00003 -1.04723 D3 1.04710 0.00000 0.00000 -0.00004 -0.00004 1.04706 D4 -1.04735 0.00001 0.00000 0.00006 0.00005 -1.04730 D5 1.04710 0.00000 0.00000 -0.00001 -0.00001 1.04709 D6 3.14139 0.00000 0.00000 -0.00002 -0.00001 3.14138 D7 1.04718 0.00001 0.00000 0.00005 0.00004 1.04722 D8 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D9 -1.04726 0.00000 0.00000 -0.00003 -0.00002 -1.04729 Item Value Threshold Converged? Maximum Force 0.020019 0.000450 NO RMS Force 0.008003 0.000300 NO Maximum Displacement 0.142787 0.001800 NO RMS Displacement 0.064784 0.001200 NO Predicted change in Energy=-3.969992D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.755202 1.546372 -0.000007 2 1 0 -1.755333 0.121384 -0.822770 3 1 0 -1.755448 0.121355 0.822676 4 1 0 0.953038 -0.991691 0.000072 5 1 0 0.952458 1.390512 -1.375406 6 1 0 0.952548 1.390675 1.375343 7 7 0 -1.368931 0.596318 -0.000009 8 13 0 0.603276 0.596408 0.000045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645457 0.000000 3 H 1.645442 1.645446 0.000000 4 H 3.711648 3.041591 3.041619 0.000000 5 H 3.040960 3.041089 3.711479 2.750787 0.000000 6 H 3.041010 3.711525 3.041358 2.750825 2.750748 7 N 1.025577 1.025575 1.025571 2.813061 2.812705 8 Al 2.542607 2.542776 2.542828 1.626159 1.626159 6 7 8 6 H 0.000000 7 N 2.812803 0.000000 8 Al 1.626129 1.972207 0.000000 Stoichiometry AlH6N Framework group C1[X(AlH6N)] Deg. of freedom 18 Full point group C1 NOp 1 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 -1.595646 0.908082 -0.279152 2 1 0 -1.595836 -0.695769 -0.646837 3 1 0 -1.595901 -0.212261 0.925967 4 1 0 1.112533 -1.517982 0.466707 5 1 0 1.111970 0.354839 -1.548081 6 1 0 1.112142 1.163338 1.081167 7 7 0 -1.209397 -0.000038 0.000023 8 13 0 0.762809 0.000002 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 48.8066046 9.5903202 9.5902712 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 122 primitive gaussians, 64 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.0245110947 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 1.00D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_NH3AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.962648 0.270757 -0.000013 -0.000004 Ang= 31.42 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081597. 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(RB3LYP) = -300.812043751 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002568226 -0.003585590 0.000000896 2 1 0.002572118 0.001789742 0.003099962 3 1 0.002578607 0.001781271 -0.003092136 4 1 -0.003642228 0.004571606 -0.000003327 5 1 -0.003639856 -0.002285839 0.003965973 6 1 -0.003641078 -0.002284668 -0.003951493 7 7 -0.025822900 0.000014868 0.000002891 8 13 0.029027112 -0.000001389 -0.000022765 ------------------------------------------------------------------- Cartesian Forces: Max 0.029027112 RMS 0.008341962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018103949 RMS 0.004618020 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.09D-03 DEPred=-3.97D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 8.4853D-01 6.0082D-01 Trust test= 1.28D+00 RLast= 2.00D-01 DXMaxT set to 6.01D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07379 0.09715 0.10108 0.10109 0.11065 Eigenvalues --- 0.11065 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16083 0.22078 0.31855 0.31856 0.41219 Eigenvalues --- 0.56743 0.56763 0.67331 RFO step: Lambda=-1.56159960D-03 EMin= 7.37889751D-02 Quartic linear search produced a step of 0.40104. Iteration 1 RMS(Cart)= 0.04324857 RMS(Int)= 0.00309614 Iteration 2 RMS(Cart)= 0.00216340 RMS(Int)= 0.00244442 Iteration 3 RMS(Cart)= 0.00002286 RMS(Int)= 0.00244440 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00244440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93806 -0.00429 0.01195 -0.02480 -0.01285 1.92521 R2 1.93806 -0.00428 0.01195 -0.02478 -0.01283 1.92522 R3 1.93805 -0.00428 0.01194 -0.02475 -0.01281 1.92523 R4 3.07299 -0.00525 0.00158 -0.00996 -0.00837 3.06462 R5 3.07299 -0.00525 0.00158 -0.00998 -0.00840 3.06460 R6 3.07294 -0.00524 0.00159 -0.00995 -0.00836 3.06458 R7 3.72693 0.01810 0.01463 0.02955 0.04418 3.77111 A1 1.86198 0.00100 0.00899 0.00337 0.01223 1.87421 A2 1.86196 0.00100 0.00897 0.00343 0.01227 1.87423 A3 1.95692 -0.00090 -0.00808 -0.00303 -0.01124 1.94568 A4 1.86197 0.00100 0.00898 0.00343 0.01228 1.87424 A5 1.95715 -0.00091 -0.00809 -0.00312 -0.01134 1.94580 A6 1.95722 -0.00092 -0.00806 -0.00321 -0.01141 1.94581 A7 2.01610 0.00371 0.02653 0.01753 0.03742 2.05352 A8 2.01617 0.00371 0.02654 0.01751 0.03743 2.05360 A9 1.78753 -0.00532 -0.03292 -0.02514 -0.06148 1.72605 A10 2.01608 0.00371 0.02652 0.01751 0.03741 2.05349 A11 1.78721 -0.00531 -0.03297 -0.02496 -0.06136 1.72585 A12 1.78732 -0.00533 -0.03289 -0.02524 -0.06155 1.72577 D1 3.14157 0.00000 0.00001 -0.00003 -0.00002 3.14155 D2 -1.04723 0.00000 -0.00001 0.00002 0.00001 -1.04722 D3 1.04706 0.00000 -0.00002 0.00004 0.00002 1.04708 D4 -1.04730 0.00000 0.00002 -0.00002 0.00000 -1.04730 D5 1.04709 0.00000 0.00000 0.00003 0.00003 1.04712 D6 3.14138 0.00000 -0.00001 0.00005 0.00004 3.14142 D7 1.04722 0.00000 0.00002 -0.00006 -0.00004 1.04718 D8 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14159 D9 -1.04729 0.00000 -0.00001 0.00000 -0.00001 -1.04729 Item Value Threshold Converged? Maximum Force 0.018104 0.000450 NO RMS Force 0.004618 0.000300 NO Maximum Displacement 0.104300 0.001800 NO RMS Displacement 0.044398 0.001200 NO Predicted change in Energy=-1.381755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.721586 1.544355 0.000010 2 1 0 -1.721653 0.122393 -0.821011 3 1 0 -1.721666 0.122348 0.820984 4 1 0 0.897901 -1.005791 0.000051 5 1 0 0.897490 1.397543 -1.387610 6 1 0 0.897355 1.397715 1.387521 7 7 0 -1.348512 0.596346 -0.000001 8 13 0 0.647075 0.596422 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.641965 0.000000 3 H 1.641981 1.641995 0.000000 4 H 3.655812 2.967997 2.967956 0.000000 5 H 2.967592 2.967651 3.655679 2.775179 0.000000 6 H 2.967413 3.655579 2.967624 2.775233 2.775131 7 N 1.018776 1.018785 1.018790 2.759206 2.758968 8 Al 2.551300 2.551398 2.551411 1.621728 1.621715 6 7 8 6 H 0.000000 7 N 2.758864 0.000000 8 Al 1.621705 1.995588 0.000000 Stoichiometry AlH6N Framework group C1[X(AlH6N)] Deg. of freedom 18 Full point group C1 NOp 1 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 -1.586963 0.912694 -0.256236 2 1 0 -1.587048 -0.678256 -0.662348 3 1 0 -1.587075 -0.234477 0.918541 4 1 0 1.032479 -1.542558 0.433130 5 1 0 1.032124 0.396242 -1.552487 6 1 0 1.031963 1.146510 1.119301 7 7 0 -1.213906 -0.000036 0.000001 8 13 0 0.781682 0.000008 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 48.2273712 9.5223977 9.5223489 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 122 primitive gaussians, 64 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 62.9243646152 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 1.00D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_NH3AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.012283 0.000011 -0.000005 Ang= -1.41 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081597. 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(RB3LYP) = -300.813419914 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000099571 0.000568661 0.000001154 2 1 -0.000097636 -0.000283789 -0.000487349 3 1 -0.000094157 -0.000282462 0.000484510 4 1 0.000475914 0.004467296 -0.000004422 5 1 0.000481758 -0.002234255 0.003864064 6 1 0.000480901 -0.002238915 -0.003872175 7 7 -0.015468475 -0.000005158 0.000005426 8 13 0.014321266 0.000008623 0.000008793 ------------------------------------------------------------------- Cartesian Forces: Max 0.015468475 RMS 0.004591354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015759839 RMS 0.003464201 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -1.38D-03 DEPred=-1.38D-03 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.0105D+00 4.1381D-01 Trust test= 9.96D-01 RLast= 1.38D-01 DXMaxT set to 6.01D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07379 0.10174 0.10174 0.11349 0.11350 Eigenvalues --- 0.11755 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16442 0.22147 0.31855 0.31856 0.40891 Eigenvalues --- 0.56743 0.56763 0.61670 RFO step: Lambda=-5.86846588D-04 EMin= 7.37889749D-02 Quartic linear search produced a step of 0.04025. Iteration 1 RMS(Cart)= 0.00730661 RMS(Int)= 0.00006685 Iteration 2 RMS(Cart)= 0.00000771 RMS(Int)= 0.00006632 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92521 0.00057 -0.00052 0.00296 0.00245 1.92765 R2 1.92522 0.00056 -0.00052 0.00295 0.00243 1.92766 R3 1.92523 0.00056 -0.00052 0.00293 0.00242 1.92765 R4 3.06462 -0.00434 -0.00034 -0.00692 -0.00726 3.05736 R5 3.06460 -0.00434 -0.00034 -0.00692 -0.00726 3.05734 R6 3.06458 -0.00434 -0.00034 -0.00693 -0.00727 3.05731 R7 3.77111 0.01576 0.00178 0.02955 0.03133 3.80244 A1 1.87421 0.00011 0.00049 0.00395 0.00443 1.87865 A2 1.87423 0.00011 0.00049 0.00395 0.00443 1.87867 A3 1.94568 -0.00010 -0.00045 -0.00366 -0.00412 1.94156 A4 1.87424 0.00011 0.00049 0.00394 0.00442 1.87867 A5 1.94580 -0.00010 -0.00046 -0.00369 -0.00416 1.94164 A6 1.94581 -0.00011 -0.00046 -0.00370 -0.00417 1.94165 A7 2.05352 -0.00146 0.00151 -0.00117 0.00015 2.05368 A8 2.05360 -0.00145 0.00151 -0.00114 0.00019 2.05378 A9 1.72605 0.00281 -0.00247 0.00217 -0.00040 1.72565 A10 2.05349 -0.00145 0.00151 -0.00113 0.00019 2.05368 A11 1.72585 0.00282 -0.00247 0.00226 -0.00030 1.72555 A12 1.72577 0.00282 -0.00248 0.00224 -0.00033 1.72543 D1 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D2 -1.04722 0.00000 0.00000 -0.00002 -0.00002 -1.04724 D3 1.04708 0.00000 0.00000 0.00001 0.00001 1.04709 D4 -1.04730 0.00000 0.00000 0.00003 0.00003 -1.04727 D5 1.04712 0.00000 0.00000 -0.00001 0.00000 1.04711 D6 3.14142 0.00000 0.00000 0.00003 0.00003 3.14145 D7 1.04718 0.00000 0.00000 0.00000 0.00000 1.04717 D8 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D9 -1.04729 0.00000 0.00000 0.00000 0.00000 -1.04729 Item Value Threshold Converged? Maximum Force 0.015760 0.000450 NO RMS Force 0.003464 0.000300 NO Maximum Displacement 0.017314 0.001800 NO RMS Displacement 0.007302 0.001200 NO Predicted change in Energy=-2.964816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.727318 1.547086 0.000016 2 1 0 -1.727332 0.121003 -0.823374 3 1 0 -1.727328 0.120963 0.823358 4 1 0 0.904103 -1.002066 0.000035 5 1 0 0.903822 1.395683 -1.384403 6 1 0 0.903639 1.395868 1.384310 7 7 0 -1.357675 0.596346 0.000005 8 13 0 0.654492 0.596448 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646719 0.000000 3 H 1.646730 1.646731 0.000000 4 H 3.663681 2.977202 2.977161 0.000000 5 H 2.976985 2.977001 3.663615 2.768731 0.000000 6 H 2.976756 3.663490 2.976918 2.768810 2.768713 7 N 1.020070 1.020073 1.020070 2.769577 2.769457 8 Al 2.564514 2.564581 2.564581 1.617886 1.617872 6 7 8 6 H 0.000000 7 N 2.769310 0.000000 8 Al 1.617858 2.012167 0.000000 Stoichiometry AlH6N Framework group C1[X(AlH6N)] Deg. of freedom 18 Full point group C1 NOp 1 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 -1.593985 0.862229 -0.400562 2 1 0 -1.594040 -0.778012 -0.546478 3 1 0 -1.594061 -0.084257 0.946984 4 1 0 1.037341 -1.449699 0.673526 5 1 0 1.037171 0.141572 -1.592247 6 1 0 1.036946 1.308237 0.918662 7 7 0 -1.224377 -0.000026 -0.000001 8 13 0 0.787790 0.000009 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 48.3204849 9.3978761 9.3978227 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 122 primitive gaussians, 64 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 62.6794969859 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 1.00D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_NH3AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996754 0.080510 0.000004 0.000005 Ang= 9.24 deg. Keep R1 ints in memory in canonical form, NReq=3081597. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -300.813939951 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000018053 -0.000861135 0.000000536 2 1 0.000016928 0.000428919 0.000745801 3 1 0.000023296 0.000430745 -0.000740493 4 1 0.000496446 0.003653151 0.000004131 5 1 0.000492248 -0.001820437 0.003161353 6 1 0.000506253 -0.001817856 -0.003147186 7 7 -0.012676326 -0.000003049 -0.000004859 8 13 0.011123102 -0.000010336 -0.000019282 ------------------------------------------------------------------- Cartesian Forces: Max 0.012676326 RMS 0.003692549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012618049 RMS 0.002825347 Search for a local minimum. Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 DE= -5.20D-04 DEPred=-2.96D-04 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 1.0105D+00 1.0685D-01 Trust test= 1.75D+00 RLast= 3.56D-02 DXMaxT set to 6.01D-01 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07379 0.09207 0.10198 0.10198 0.11351 Eigenvalues --- 0.11351 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.18360 0.22161 0.31855 0.31856 Eigenvalues --- 0.45665 0.56743 0.56763 RFO step: Lambda=-2.75600921D-04 EMin= 7.37888881D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02568397 RMS(Int)= 0.00008362 Iteration 2 RMS(Cart)= 0.00011038 RMS(Int)= 0.00004551 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92765 -0.00081 0.00489 -0.00738 -0.00249 1.92517 R2 1.92766 -0.00081 0.00487 -0.00734 -0.00247 1.92519 R3 1.92765 -0.00081 0.00484 -0.00732 -0.00248 1.92517 R4 3.05736 -0.00353 -0.01452 -0.00469 -0.01921 3.03815 R5 3.05734 -0.00353 -0.01452 -0.00469 -0.01921 3.03812 R6 3.05731 -0.00351 -0.01454 -0.00457 -0.01911 3.03819 R7 3.80244 0.01262 0.06266 0.00826 0.07092 3.87336 A1 1.87865 -0.00028 0.00886 -0.00822 0.00063 1.87927 A2 1.87867 -0.00028 0.00887 -0.00821 0.00065 1.87931 A3 1.94156 0.00027 -0.00824 0.00767 -0.00060 1.94096 A4 1.87867 -0.00028 0.00884 -0.00813 0.00070 1.87936 A5 1.94164 0.00027 -0.00832 0.00777 -0.00057 1.94107 A6 1.94165 0.00026 -0.00834 0.00767 -0.00069 1.94096 A7 2.05368 -0.00131 0.00030 -0.00534 -0.00516 2.04852 A8 2.05378 -0.00132 0.00037 -0.00568 -0.00542 2.04836 A9 1.72565 0.00254 -0.00080 0.01085 0.00998 1.73563 A10 2.05368 -0.00131 0.00039 -0.00564 -0.00537 2.04831 A11 1.72555 0.00254 -0.00060 0.01051 0.00985 1.73540 A12 1.72543 0.00256 -0.00067 0.01092 0.01019 1.73562 D1 3.14156 0.00000 0.00002 -0.00008 -0.00006 3.14150 D2 -1.04724 0.00000 -0.00004 0.00010 0.00006 -1.04718 D3 1.04709 0.00000 0.00002 -0.00002 0.00001 1.04710 D4 -1.04727 0.00000 0.00005 -0.00010 -0.00005 -1.04732 D5 1.04711 0.00000 -0.00001 0.00007 0.00006 1.04718 D6 3.14145 0.00000 0.00006 -0.00004 0.00001 3.14146 D7 1.04717 0.00000 -0.00001 -0.00001 -0.00002 1.04716 D8 3.14156 0.00000 -0.00007 0.00017 0.00010 -3.14153 D9 -1.04729 0.00000 0.00000 0.00005 0.00005 -1.04724 Item Value Threshold Converged? Maximum Force 0.012618 0.000450 NO RMS Force 0.002825 0.000300 NO Maximum Displacement 0.052071 0.001800 NO RMS Displacement 0.025604 0.001200 NO Predicted change in Energy=-7.909618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.750806 1.546067 -0.000062 2 1 0 -1.750813 0.121492 -0.822579 3 1 0 -1.750771 0.121470 0.822454 4 1 0 0.931376 -0.989482 0.000161 5 1 0 0.930943 1.389474 -1.373439 6 1 0 0.931194 1.389541 1.373444 7 7 0 -1.382207 0.596333 -0.000060 8 13 0 0.667489 0.596435 0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.644976 0.000000 3 H 1.644995 1.645034 0.000000 4 H 3.690949 3.017499 3.017332 0.000000 5 H 3.017028 3.017124 3.690713 2.747036 0.000000 6 H 3.017307 3.691020 3.017371 2.746936 2.746882 7 N 1.018754 1.018765 1.018756 2.804902 2.804621 8 Al 2.598067 2.598160 2.598069 1.607721 1.607706 6 7 8 6 H 0.000000 7 N 2.804909 0.000000 8 Al 1.607743 2.049696 0.000000 Stoichiometry AlH6N Framework group C1[X(AlH6N)] Deg. of freedom 18 Full point group C1 NOp 1 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 -1.617805 0.853164 0.417250 2 1 0 -1.617926 -0.065271 -0.947457 3 1 0 -1.617778 -0.787938 0.530342 4 1 0 1.064269 -1.424758 -0.696598 5 1 0 1.063848 1.315775 -0.885513 6 1 0 1.064277 0.109157 1.582166 7 7 0 -1.249247 -0.000029 0.000014 8 13 0 0.800450 0.000006 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 48.9139977 9.1028776 9.1028039 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 122 primitive gaussians, 64 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 62.1695126957 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 1.00D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_NH3AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.902675 -0.430323 -0.000030 0.000003 Ang= -50.98 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081597. 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(RB3LYP) = -300.814784408 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000126380 0.000025213 0.000002228 2 1 -0.000117197 -0.000010585 -0.000012810 3 1 -0.000132459 -0.000013030 0.000016317 4 1 -0.000090046 0.001287483 -0.000004504 5 1 -0.000079216 -0.000640681 0.001104032 6 1 -0.000099238 -0.000644134 -0.001120630 7 7 -0.005518646 -0.000005701 -0.000001835 8 13 0.006163182 0.000001433 0.000017202 ------------------------------------------------------------------- Cartesian Forces: Max 0.006163182 RMS 0.001749657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005894682 RMS 0.001196428 Search for a local minimum. Step number 8 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.44D-04 DEPred=-7.91D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.09D-02 DXNew= 1.0105D+00 2.4260D-01 Trust test= 1.07D+00 RLast= 8.09D-02 DXMaxT set to 6.01D-01 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07379 0.08292 0.10201 0.10202 0.11309 Eigenvalues --- 0.11310 0.14766 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16582 0.22240 0.31855 0.31856 Eigenvalues --- 0.44515 0.56743 0.56763 RFO step: Lambda=-8.30814150D-05 EMin= 7.37889848D-02 Quartic linear search produced a step of 0.79872. Iteration 1 RMS(Cart)= 0.01691482 RMS(Int)= 0.00004070 Iteration 2 RMS(Cart)= 0.00001026 RMS(Int)= 0.00004010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92517 0.00007 -0.00199 0.00163 -0.00036 1.92481 R2 1.92519 0.00006 -0.00197 0.00155 -0.00043 1.92476 R3 1.92517 0.00007 -0.00198 0.00162 -0.00036 1.92481 R4 3.03815 -0.00128 -0.01534 0.00000 -0.01534 3.02281 R5 3.03812 -0.00127 -0.01534 0.00004 -0.01530 3.02282 R6 3.03819 -0.00129 -0.01527 -0.00005 -0.01532 3.02288 R7 3.87336 0.00589 0.05665 0.01535 0.07200 3.94536 A1 1.87927 -0.00010 0.00050 0.00099 0.00149 1.88076 A2 1.87931 -0.00011 0.00052 0.00089 0.00141 1.88072 A3 1.94096 0.00010 -0.00048 -0.00089 -0.00136 1.93960 A4 1.87936 -0.00011 0.00056 0.00090 0.00145 1.88081 A5 1.94107 0.00009 -0.00046 -0.00096 -0.00142 1.93966 A6 1.94096 0.00011 -0.00055 -0.00077 -0.00132 1.93964 A7 2.04852 -0.00016 -0.00412 0.00606 0.00183 2.05035 A8 2.04836 -0.00015 -0.00433 0.00630 0.00186 2.05022 A9 1.73563 0.00028 0.00797 -0.01133 -0.00342 1.73221 A10 2.04831 -0.00016 -0.00429 0.00619 0.00179 2.05011 A11 1.73540 0.00031 0.00786 -0.01106 -0.00325 1.73214 A12 1.73562 0.00027 0.00814 -0.01154 -0.00346 1.73217 D1 3.14150 0.00000 -0.00005 0.00003 -0.00002 3.14148 D2 -1.04718 0.00000 0.00005 -0.00004 0.00001 -1.04718 D3 1.04710 0.00000 0.00000 -0.00002 -0.00002 1.04708 D4 -1.04732 0.00000 -0.00004 0.00003 -0.00001 -1.04733 D5 1.04718 0.00000 0.00005 -0.00003 0.00002 1.04720 D6 3.14146 0.00000 0.00001 -0.00001 0.00000 3.14146 D7 1.04716 0.00000 -0.00001 0.00001 -0.00001 1.04715 D8 -3.14153 0.00000 0.00008 -0.00006 0.00002 -3.14150 D9 -1.04724 0.00000 0.00004 -0.00004 0.00000 -1.04724 Item Value Threshold Converged? Maximum Force 0.005895 0.000450 NO RMS Force 0.001196 0.000300 NO Maximum Displacement 0.039745 0.001800 NO RMS Displacement 0.016921 0.001200 NO Predicted change in Energy=-2.145714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.766516 1.546375 -0.000016 2 1 0 -1.766476 0.121316 -0.822812 3 1 0 -1.766487 0.121305 0.822758 4 1 0 0.945693 -0.982357 0.000125 5 1 0 0.945462 1.385930 -1.367291 6 1 0 0.945481 1.386006 1.367238 7 7 0 -1.399273 0.596319 -0.000037 8 13 0 0.688522 0.596438 -0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645535 0.000000 3 H 1.645534 1.645569 0.000000 4 H 3.708175 3.041575 3.041498 0.000000 5 H 3.041383 3.041433 3.708133 2.734705 0.000000 6 H 3.041386 3.708162 3.041495 2.734619 2.734528 7 N 1.018565 1.018540 1.018565 2.826850 2.826774 8 Al 2.632412 2.632440 2.632447 1.599603 1.599608 6 7 8 6 H 0.000000 7 N 2.826821 0.000000 8 Al 1.599638 2.087795 0.000000 Stoichiometry AlH6N Framework group C1[X(AlH6N)] Deg. of freedom 18 Full point group C1 NOp 1 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 -1.639272 0.910475 0.271398 2 1 0 -1.639321 -0.220190 -0.924170 3 1 0 -1.639312 -0.690239 0.652837 4 1 0 1.072795 -1.513081 -0.450846 5 1 0 1.072681 1.147124 -1.084817 6 1 0 1.072733 0.366109 1.535806 7 7 0 -1.272082 -0.000013 -0.000005 8 13 0 0.815713 -0.000008 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 49.2300578 8.8324177 8.8323416 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 122 primitive gaussians, 64 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 61.6654836716 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 1.01D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_NH3AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996593 0.082474 0.000015 0.000011 Ang= 9.46 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081597. 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(RB3LYP) = -300.815028868 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000052580 -0.000092577 -0.000002013 2 1 -0.000059907 0.000027715 0.000062365 3 1 -0.000053398 0.000039797 -0.000080860 4 1 0.000139036 -0.000545782 0.000003718 5 1 0.000133185 0.000267351 -0.000475955 6 1 0.000138298 0.000268174 0.000472037 7 7 -0.000452714 0.000025545 0.000016621 8 13 0.000208081 0.000009778 0.000004088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545782 RMS 0.000226079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000618600 RMS 0.000224913 Search for a local minimum. Step number 9 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -2.44D-04 DEPred=-2.15D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.71D-02 DXNew= 1.0105D+00 2.3129D-01 Trust test= 1.14D+00 RLast= 7.71D-02 DXMaxT set to 6.01D-01 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07323 0.07379 0.10209 0.10210 0.11324 Eigenvalues --- 0.11324 0.13405 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16730 0.22769 0.31855 0.31856 Eigenvalues --- 0.45064 0.56743 0.56763 RFO step: Lambda=-6.47919120D-06 EMin= 7.32341155D-02 Quartic linear search produced a step of 0.03796. Iteration 1 RMS(Cart)= 0.00200369 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92481 -0.00007 -0.00001 -0.00011 -0.00012 1.92469 R2 1.92476 -0.00004 -0.00002 -0.00003 -0.00004 1.92472 R3 1.92481 -0.00006 -0.00001 -0.00010 -0.00012 1.92469 R4 3.02281 0.00056 -0.00058 0.00261 0.00203 3.02484 R5 3.02282 0.00056 -0.00058 0.00261 0.00203 3.02485 R6 3.02288 0.00056 -0.00058 0.00260 0.00202 3.02490 R7 3.94536 0.00062 0.00273 0.00265 0.00538 3.95074 A1 1.88076 -0.00008 0.00006 -0.00040 -0.00034 1.88042 A2 1.88072 -0.00008 0.00005 -0.00039 -0.00034 1.88038 A3 1.93960 0.00008 -0.00005 0.00041 0.00035 1.93995 A4 1.88081 -0.00008 0.00006 -0.00044 -0.00038 1.88043 A5 1.93966 0.00007 -0.00005 0.00037 0.00031 1.93997 A6 1.93964 0.00007 -0.00005 0.00038 0.00033 1.93998 A7 2.05035 -0.00006 0.00007 -0.00032 -0.00026 2.05010 A8 2.05022 -0.00006 0.00007 -0.00036 -0.00029 2.04993 A9 1.73221 0.00011 -0.00013 0.00060 0.00047 1.73268 A10 2.05011 -0.00005 0.00007 -0.00026 -0.00020 2.04991 A11 1.73214 0.00010 -0.00012 0.00052 0.00040 1.73254 A12 1.73217 0.00012 -0.00013 0.00064 0.00051 1.73267 D1 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D2 -1.04718 0.00000 0.00000 -0.00002 -0.00002 -1.04720 D3 1.04708 0.00000 0.00000 0.00003 0.00003 1.04711 D4 -1.04733 0.00000 0.00000 0.00002 0.00002 -1.04731 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14146 0.00000 0.00000 0.00005 0.00005 3.14150 D7 1.04715 0.00000 0.00000 -0.00003 -0.00003 1.04712 D8 -3.14150 -0.00001 0.00000 -0.00005 -0.00005 -3.14155 D9 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04725 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.004088 0.001800 NO RMS Displacement 0.002004 0.001200 NO Predicted change in Energy=-3.535659D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.768473 1.546207 -0.000026 2 1 0 -1.768407 0.121389 -0.822690 3 1 0 -1.768442 0.121395 0.822581 4 1 0 0.947801 -0.983284 0.000150 5 1 0 0.947481 1.386387 -1.368114 6 1 0 0.947644 1.386447 1.368082 7 7 0 -1.400922 0.596340 -0.000040 8 13 0 0.689722 0.596450 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645260 0.000000 3 H 1.645227 1.645271 0.000000 4 H 3.711666 3.045513 3.045436 0.000000 5 H 3.045261 3.045284 3.711548 2.736327 0.000000 6 H 3.045412 3.711709 3.045497 2.736214 2.736196 7 N 1.018500 1.018517 1.018503 2.830496 2.830336 8 Al 2.635292 2.635318 2.635315 1.600676 1.600680 6 7 8 6 H 0.000000 7 N 2.830510 0.000000 8 Al 1.600708 2.090644 0.000000 Stoichiometry AlH6N Framework group C1[X(AlH6N)] Deg. of freedom 18 Full point group C1 NOp 1 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 -1.641406 0.844109 0.435600 2 1 0 -1.641441 -0.044854 -0.948823 3 1 0 -1.641421 -0.799284 0.513282 4 1 0 1.074737 -1.403937 -0.724282 5 1 0 1.074493 1.329332 -0.853610 6 1 0 1.074749 0.074710 1.577993 7 7 0 -1.273904 -0.000015 0.000009 8 13 0 0.816740 0.000002 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 49.1917003 8.8096891 8.8096331 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 122 primitive gaussians, 64 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 61.6104237671 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 1.01D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_NH3AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995647 -0.093208 -0.000007 -0.000004 Ang= -10.70 deg. Keep R1 ints in memory in canonical form, NReq=3081597. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -300.815031769 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000029783 -0.000013518 -0.000003521 2 1 -0.000022702 0.000016472 0.000023960 3 1 -0.000030143 0.000005713 -0.000016652 4 1 0.000033934 -0.000267911 -0.000004170 5 1 0.000040745 0.000133466 -0.000236029 6 1 0.000025952 0.000131990 0.000222529 7 7 -0.000128180 -0.000011487 -0.000003780 8 13 0.000110177 0.000005275 0.000017664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267911 RMS 0.000101747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275018 RMS 0.000097894 Search for a local minimum. Step number 10 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -2.90D-06 DEPred=-3.54D-06 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 6.55D-03 DXNew= 1.0105D+00 1.9643D-02 Trust test= 8.21D-01 RLast= 6.55D-03 DXMaxT set to 6.01D-01 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.06272 0.07379 0.10207 0.10208 0.11320 Eigenvalues --- 0.11322 0.13657 0.14773 0.16000 0.16000 Eigenvalues --- 0.16000 0.16039 0.17254 0.31856 0.31879 Eigenvalues --- 0.45580 0.56746 0.56763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-7.69077986D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.64460 -0.64460 Iteration 1 RMS(Cart)= 0.00102062 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92469 0.00000 -0.00008 0.00011 0.00003 1.92472 R2 1.92472 -0.00002 -0.00003 -0.00003 -0.00006 1.92466 R3 1.92469 0.00000 -0.00007 0.00009 0.00002 1.92471 R4 3.02484 0.00027 0.00131 0.00056 0.00187 3.02670 R5 3.02485 0.00028 0.00131 0.00057 0.00188 3.02673 R6 3.02490 0.00026 0.00130 0.00053 0.00183 3.02673 R7 3.95074 0.00021 0.00347 -0.00012 0.00335 3.95409 A1 1.88042 -0.00003 -0.00022 0.00001 -0.00020 1.88021 A2 1.88038 -0.00003 -0.00022 0.00005 -0.00017 1.88021 A3 1.93995 0.00003 0.00023 -0.00006 0.00017 1.94012 A4 1.88043 -0.00003 -0.00025 0.00005 -0.00020 1.88023 A5 1.93997 0.00003 0.00020 -0.00003 0.00017 1.94014 A6 1.93998 0.00003 0.00022 -0.00002 0.00019 1.94017 A7 2.05010 0.00001 -0.00016 0.00035 0.00018 2.05028 A8 2.04993 0.00002 -0.00018 0.00051 0.00033 2.05026 A9 1.73268 -0.00002 0.00030 -0.00080 -0.00050 1.73218 A10 2.04991 0.00001 -0.00013 0.00039 0.00026 2.05017 A11 1.73254 -0.00001 0.00026 -0.00061 -0.00035 1.73219 A12 1.73267 -0.00003 0.00033 -0.00092 -0.00059 1.73209 D1 3.14148 0.00000 0.00000 0.00004 0.00004 3.14152 D2 -1.04720 0.00000 -0.00001 0.00000 -0.00001 -1.04721 D3 1.04711 0.00000 0.00002 -0.00002 0.00000 1.04711 D4 -1.04731 0.00000 0.00001 0.00000 0.00001 -1.04730 D5 1.04720 0.00000 0.00000 -0.00004 -0.00004 1.04716 D6 3.14150 0.00000 0.00003 -0.00006 -0.00003 3.14148 D7 1.04712 0.00000 -0.00002 0.00003 0.00001 1.04713 D8 -3.14155 0.00000 -0.00003 0.00000 -0.00004 3.14159 D9 -1.04725 0.00000 0.00000 -0.00003 -0.00003 -1.04728 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.002219 0.001800 NO RMS Displacement 0.001020 0.001200 YES Predicted change in Energy=-1.140668D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.769246 1.546149 0.000005 2 1 0 -1.769177 0.121437 -0.822575 3 1 0 -1.769201 0.121402 0.822560 4 1 0 0.948361 -0.984376 0.000076 5 1 0 0.948215 1.386902 -1.369090 6 1 0 0.948075 1.387029 1.369001 7 7 0 -1.401519 0.596332 -0.000008 8 13 0 0.690896 0.596458 -0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645127 0.000000 3 H 1.645145 1.645135 0.000000 4 H 3.713347 3.047063 3.047027 0.000000 5 H 3.047028 3.047016 3.713378 2.738171 0.000000 6 H 3.046852 3.713245 3.046966 2.738160 2.738091 7 N 1.018516 1.018486 1.018512 2.832062 2.832074 8 Al 2.637084 2.637082 2.637120 1.601663 1.601674 6 7 8 6 H 0.000000 7 N 2.831957 0.000000 8 Al 1.601677 2.092416 0.000000 Stoichiometry AlH6N Framework group C1[X(AlH6N)] Deg. of freedom 18 Full point group C1 NOp 1 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 -1.642577 0.942571 0.117201 2 1 0 -1.642580 -0.369750 -0.874896 3 1 0 -1.642628 -0.572787 0.757662 4 1 0 1.074882 -1.568787 -0.194966 5 1 0 1.074895 0.953319 -1.261062 6 1 0 1.074716 0.615575 1.456119 7 7 0 -1.274906 -0.000008 -0.000013 8 13 0 0.817510 -0.000007 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 49.1435519 8.7963281 8.7962848 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 122 primitive gaussians, 64 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 61.5744476927 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 1.01D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_NH3AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984495 0.175412 0.000016 0.000007 Ang= 20.21 deg. Keep R1 ints in memory in canonical form, NReq=3081597. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -300.815032487 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000008841 -0.000015085 -0.000002197 2 1 -0.000011771 -0.000000072 0.000002794 3 1 0.000002064 0.000007207 -0.000014912 4 1 0.000007812 -0.000008845 -0.000002150 5 1 0.000011344 0.000002300 -0.000011213 6 1 0.000013888 0.000003494 0.000009886 7 7 0.000020866 0.000010353 0.000009242 8 13 -0.000053044 0.000000648 0.000008550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053044 RMS 0.000014372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027179 RMS 0.000011369 Search for a local minimum. Step number 11 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -7.17D-07 DEPred=-1.14D-06 R= 6.29D-01 TightC=F SS= 1.41D+00 RLast= 4.77D-03 DXNew= 1.0105D+00 1.4298D-02 Trust test= 6.29D-01 RLast= 4.77D-03 DXMaxT set to 6.01D-01 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.06538 0.07379 0.10206 0.10207 0.11297 Eigenvalues --- 0.11325 0.12460 0.14198 0.16000 0.16000 Eigenvalues --- 0.16032 0.16049 0.17083 0.31856 0.31898 Eigenvalues --- 0.45913 0.56746 0.56764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.04089046D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88059 0.20474 -0.08534 Iteration 1 RMS(Cart)= 0.00009597 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92472 -0.00002 -0.00001 -0.00002 -0.00004 1.92468 R2 1.92466 0.00000 0.00000 0.00001 0.00002 1.92468 R3 1.92471 -0.00002 -0.00001 -0.00002 -0.00003 1.92468 R4 3.02670 0.00001 -0.00005 0.00014 0.00009 3.02679 R5 3.02673 0.00001 -0.00005 0.00015 0.00009 3.02682 R6 3.02673 0.00001 -0.00005 0.00014 0.00009 3.02682 R7 3.95409 -0.00002 0.00006 -0.00043 -0.00037 3.95372 A1 1.88021 0.00000 0.00000 -0.00004 -0.00005 1.88017 A2 1.88021 0.00000 -0.00001 -0.00001 -0.00002 1.88019 A3 1.94012 0.00000 0.00001 -0.00001 0.00000 1.94012 A4 1.88023 -0.00001 -0.00001 -0.00006 -0.00007 1.88016 A5 1.94014 0.00001 0.00001 0.00010 0.00010 1.94025 A6 1.94017 0.00000 0.00001 0.00003 0.00003 1.94021 A7 2.05028 -0.00001 -0.00004 -0.00006 -0.00011 2.05017 A8 2.05026 -0.00001 -0.00006 -0.00002 -0.00009 2.05018 A9 1.73218 0.00002 0.00010 0.00006 0.00016 1.73234 A10 2.05017 -0.00001 -0.00005 -0.00004 -0.00008 2.05008 A11 1.73219 0.00002 0.00008 0.00008 0.00016 1.73235 A12 1.73209 0.00003 0.00011 0.00009 0.00020 1.73229 D1 3.14152 0.00000 0.00000 0.00002 0.00001 3.14153 D2 -1.04721 0.00000 0.00000 -0.00001 -0.00001 -1.04722 D3 1.04711 0.00000 0.00000 0.00000 0.00000 1.04711 D4 -1.04730 0.00000 0.00000 0.00002 0.00002 -1.04728 D5 1.04716 0.00000 0.00000 -0.00001 -0.00001 1.04716 D6 3.14148 0.00000 0.00001 0.00000 0.00001 3.14148 D7 1.04713 0.00000 0.00000 0.00002 0.00002 1.04715 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04728 0.00000 0.00000 0.00000 0.00001 -1.04727 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000355 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.592939D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,8) 1.6017 -DE/DX = 0.0 ! ! R5 R(5,8) 1.6017 -DE/DX = 0.0 ! ! R6 R(6,8) 1.6017 -DE/DX = 0.0 ! ! R7 R(7,8) 2.0924 -DE/DX = 0.0 ! ! A1 A(1,7,2) 107.7284 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.7281 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.1607 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.7295 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.162 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.1637 -DE/DX = 0.0 ! ! A7 A(4,8,5) 117.4724 -DE/DX = 0.0 ! ! A8 A(4,8,6) 117.4715 -DE/DX = 0.0 ! ! A9 A(4,8,7) 99.2469 -DE/DX = 0.0 ! ! A10 A(5,8,6) 117.4661 -DE/DX = 0.0 ! ! A11 A(5,8,7) 99.2471 -DE/DX = 0.0 ! ! A12 A(6,8,7) 99.2413 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9957 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0007 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9947 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0056 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.998 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.9934 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9964 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0046 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.769246 1.546149 0.000005 2 1 0 -1.769177 0.121437 -0.822575 3 1 0 -1.769201 0.121402 0.822560 4 1 0 0.948361 -0.984376 0.000076 5 1 0 0.948215 1.386902 -1.369090 6 1 0 0.948075 1.387029 1.369001 7 7 0 -1.401519 0.596332 -0.000008 8 13 0 0.690896 0.596458 -0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645127 0.000000 3 H 1.645145 1.645135 0.000000 4 H 3.713347 3.047063 3.047027 0.000000 5 H 3.047028 3.047016 3.713378 2.738171 0.000000 6 H 3.046852 3.713245 3.046966 2.738160 2.738091 7 N 1.018516 1.018486 1.018512 2.832062 2.832074 8 Al 2.637084 2.637082 2.637120 1.601663 1.601674 6 7 8 6 H 0.000000 7 N 2.831957 0.000000 8 Al 1.601677 2.092416 0.000000 Stoichiometry AlH6N Framework group C1[X(AlH6N)] Deg. of freedom 18 Full point group C1 NOp 1 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 -1.642577 0.942571 0.117201 2 1 0 -1.642580 -0.369750 -0.874896 3 1 0 -1.642628 -0.572787 0.757662 4 1 0 1.074882 -1.568787 -0.194966 5 1 0 1.074895 0.953319 -1.261062 6 1 0 1.074716 0.615575 1.456119 7 7 0 -1.274906 -0.000008 -0.000013 8 13 0 0.817510 -0.000007 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 49.1435519 8.7963281 8.7962848 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -55.99508 -14.41093 -4.08411 -2.64014 -2.63512 Alpha occ. eigenvalues -- -2.63512 -0.94444 -0.54904 -0.54903 -0.44068 Alpha occ. eigenvalues -- -0.33319 -0.26129 -0.26129 Alpha virt. eigenvalues -- -0.00696 0.07124 0.07639 0.07640 0.12157 Alpha virt. eigenvalues -- 0.12157 0.14976 0.20733 0.23169 0.23169 Alpha virt. eigenvalues -- 0.27020 0.45227 0.45227 0.61915 0.62834 Alpha virt. eigenvalues -- 0.62834 0.74413 0.74414 0.75616 0.80403 Alpha virt. eigenvalues -- 0.80404 0.87562 1.10000 1.11908 1.11909 Alpha virt. eigenvalues -- 1.33870 1.36929 1.36929 1.91293 2.00071 Alpha virt. eigenvalues -- 2.05964 2.14598 2.14600 2.16044 2.19727 Alpha virt. eigenvalues -- 2.19728 2.24293 2.24295 2.24468 2.31666 Alpha virt. eigenvalues -- 2.31667 2.56043 2.72004 2.72006 2.72505 Alpha virt. eigenvalues -- 2.87714 2.87716 3.14642 3.34679 3.34682 Alpha virt. eigenvalues -- 4.00459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.403622 -0.018847 -0.018847 0.000778 -0.000474 -0.000474 2 H -0.018847 0.403620 -0.018847 -0.000474 -0.000474 0.000778 3 H -0.018847 -0.018847 0.403616 -0.000474 0.000777 -0.000474 4 H 0.000778 -0.000474 -0.000474 0.795404 -0.008367 -0.008365 5 H -0.000474 -0.000474 0.000777 -0.008367 0.795415 -0.008368 6 H -0.000474 0.000778 -0.000474 -0.008365 -0.008368 0.795441 7 N 0.332092 0.332094 0.332094 -0.011213 -0.011212 -0.011216 8 Al -0.010773 -0.010772 -0.010770 0.401443 0.401442 0.401442 7 8 1 H 0.332092 -0.010773 2 H 0.332094 -0.010772 3 H 0.332094 -0.010770 4 H -0.011213 0.401443 5 H -0.011212 0.401442 6 H -0.011216 0.401442 7 N 6.613222 0.134146 8 Al 0.134146 11.416371 Mulliken charges: 1 1 H 0.312924 2 H 0.312922 3 H 0.312924 4 H -0.168732 5 H -0.168739 6 H -0.168763 7 N -0.710007 8 Al 0.277471 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.228763 8 Al -0.228763 Electronic spatial extent (au): = 199.6943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6818 Y= -0.0002 Z= -0.0002 Tot= 5.6818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.4768 YY= -25.1006 ZZ= -25.1007 XY= -0.0002 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0826 YY= -2.5413 ZZ= -2.5413 XY= -0.0002 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.6133 YYY= 3.9278 ZZZ= -1.5292 XYY= -12.5502 XXY= -0.0002 XXZ= 0.0007 XZZ= -12.5501 YZZ= -3.9287 YYZ= 1.5282 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.6212 YYYY= -75.5034 ZZZZ= -75.5028 XXXY= 0.0000 XXXZ= 0.0010 YYYX= 0.9816 YYYZ= -0.0002 ZZZX= -0.3814 ZZZY= -0.0006 XXYY= -41.8179 XXZZ= -41.8173 YYZZ= -25.1678 XXYZ= -0.0002 YYXZ= 0.3818 ZZXY= -0.9825 N-N= 6.157444769272D+01 E-N=-8.365048145204D+02 KE= 2.992511681844D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP45|FOpt|RB3LYP|6-31G(d,p)|Al1H6N1|NPA11| 13-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||NPA_NH3AlH3_O pt||0,1|H,-1.7692462792,1.5461485343,0.0000047058|H,-1.7691770131,0.12 14365216,-0.8225752773|H,-1.7692014506,0.1214015995,0.8225597716|H,0.9 483612602,-0.9843763577,0.0000756008|H,0.9482153564,1.3869024736,-1.36 9090375|H,0.9480753203,1.3870287983,1.3690006697|N,-1.4015191718,0.596 3316087,-0.00000805|Al,0.6908964979,0.5964579817,-0.0000230456||Versio n=EM64W-G09RevD.01|State=1-A|HF=-300.8150325|RMSD=5.912e-009|RMSF=1.43 7e-005|Dipole=-2.2353908,-0.0002127,-0.00002|Quadrupole=3.7787758,-1.8 893989,-1.8893769,0.000181,0.0000367,-0.0001294|PG=C01 [X(Al1H6N1)]||@ SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 3 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 09:54:56 2013.