Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3324. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 27-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_opt_2.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; ------------------- NH3BH3 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -0.34336 0.54817 0. H 0.24664 0.54047 1.02188 H 0.24664 0.55587 -1.02188 N -1.92336 0.54817 0. H -2.25669 1.3682 -0.46524 H -2.25669 -0.26475 -0.47754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.18 estimate D2E/DX2 ! ! R2 R(1,3) 1.18 estimate D2E/DX2 ! ! R3 R(1,4) 1.58 estimate D2E/DX2 ! ! R4 R(4,5) 1.0 estimate D2E/DX2 ! ! R5 R(4,6) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 120.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -120.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.343356 0.548173 0.000000 2 1 0 0.246644 0.540471 1.021881 3 1 0 0.246644 0.555874 -1.021881 4 7 0 -1.923356 0.548173 0.000000 5 1 0 -2.256689 1.368199 -0.465238 6 1 0 -2.256689 -0.264748 -0.477544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.180000 2.043820 0.000000 4 N 1.580000 2.398583 2.398583 0.000000 5 H 2.133010 3.027099 2.690056 1.000000 0.000000 6 H 2.133010 3.027099 2.690056 1.000000 1.632993 6 6 H 0.000000 Stoichiometry BH4N Framework group CS[SG(BH2N),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.058926 0.856667 0.000000 2 1 0 1.080836 1.446667 0.000000 3 1 0 -0.962984 1.446667 0.000000 4 7 0 0.058926 -0.723333 0.000000 5 1 0 -0.412479 -1.056666 0.816497 6 1 0 -0.412479 -1.056666 -0.816497 --------------------------------------------------------------------- Rotational constants (GHZ): 132.5306906 21.7173042 20.7151733 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 35 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.5109261797 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 50 RedAO= T EigKep= 2.26D-02 NBF= 35 15 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 35 15 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess orbital symmetries: Occupied (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1712458. 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) = -81.9889921075 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.29792 -6.78754 -0.83369 -0.50155 -0.47123 Alpha occ. eigenvalues -- -0.38234 -0.35622 -0.22947 Alpha virt. eigenvalues -- -0.05358 0.08698 0.16692 0.17798 0.20962 Alpha virt. eigenvalues -- 0.24109 0.41441 0.42650 0.45395 0.51103 Alpha virt. eigenvalues -- 0.72966 0.74134 0.87308 0.88484 0.90873 Alpha virt. eigenvalues -- 0.91155 0.93139 1.15839 1.20324 1.25458 Alpha virt. eigenvalues -- 1.51613 1.54564 1.60930 1.69996 1.78507 Alpha virt. eigenvalues -- 1.99391 2.20452 2.26248 2.32341 2.35352 Alpha virt. eigenvalues -- 2.42090 2.45653 2.58212 2.68321 2.72310 Alpha virt. eigenvalues -- 2.95504 3.12152 3.27228 3.31774 3.45335 Alpha virt. eigenvalues -- 3.51378 4.01506 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.584295 0.386174 0.363943 0.418724 -0.027783 -0.027783 2 H 0.386174 0.759019 -0.059654 -0.036837 0.003187 0.003187 3 H 0.363943 -0.059654 0.809430 -0.045309 -0.001563 -0.001563 4 N 0.418724 -0.036837 -0.045309 6.658922 0.336753 0.336753 5 H -0.027783 0.003187 -0.001563 0.336753 0.470527 -0.024589 6 H -0.027783 0.003187 -0.001563 0.336753 -0.024589 0.470527 Mulliken charges: 1 1 B 0.302431 2 H -0.055076 3 H -0.065284 4 N -0.669007 5 H 0.243468 6 H 0.243468 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.182071 4 N -0.182071 Electronic spatial extent (au): = 93.3913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3714 Y= -0.0806 Z= 0.0000 Tot= 1.3738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.4909 YY= -14.7260 ZZ= -11.0463 XY= 2.0330 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7365 YY= -0.9716 ZZ= 2.7081 XY= 2.0330 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4312 YYY= -8.8876 ZZZ= 0.0000 XYY= -2.2074 XXY= -2.4866 XXZ= 0.0000 XZZ= -1.0149 YZZ= -2.6886 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.2405 YYYY= -92.6902 ZZZZ= -14.3031 XXXY= -0.8923 XXXZ= 0.0000 YYYX= 0.9575 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -21.2012 XXZZ= -7.4492 YYZZ= -14.8641 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5014 N-N= 3.051092617966D+01 E-N=-2.511796362273D+02 KE= 8.115693478880D+01 Symmetry A' KE= 7.858614994482D+01 Symmetry A" KE= 2.570784843973D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.056073343 0.000021380 -0.002836832 2 1 0.001800369 -0.000051992 0.006898710 3 1 0.006395210 0.000061031 -0.008098066 4 7 0.061567613 -0.000229714 0.030480293 5 1 -0.006844925 0.009574445 -0.013150646 6 1 -0.006844925 -0.009375150 -0.013293459 ------------------------------------------------------------------- Cartesian Forces: Max 0.061567613 RMS 0.021924342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047879093 RMS 0.014345254 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26185 R2 0.00000 0.26185 R3 0.00000 0.00000 0.25250 R4 0.00000 0.00000 0.00000 0.47688 R5 0.00000 0.00000 0.00000 0.00000 0.47688 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.05082 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.25250 0.26185 0.26185 Eigenvalues --- 0.47688 0.47688 RFO step: Lambda=-1.17399868D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05983124 RMS(Int)= 0.00148812 Iteration 2 RMS(Cart)= 0.00136959 RMS(Int)= 0.00067551 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00067551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067551 ClnCor: largest displacement from symmetrization is 7.95D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.00688 0.00000 0.02513 0.02513 2.25501 R2 2.22988 0.01021 0.00000 0.03732 0.03732 2.26719 R3 2.98577 -0.04788 0.00000 -0.18120 -0.18120 2.80457 R4 1.88973 0.01625 0.00000 0.03326 0.03326 1.92299 R5 1.88973 0.01625 0.00000 0.03326 0.03326 1.92299 A1 2.09440 0.00030 0.00000 0.00174 0.00174 2.09613 A2 2.09440 -0.00393 0.00000 -0.02287 -0.02287 2.07153 A3 2.09440 0.00363 0.00000 0.02113 0.02113 2.11552 A4 1.91063 -0.00006 0.00000 -0.02025 -0.02103 1.88960 A5 1.91063 -0.00006 0.00000 -0.02025 -0.02103 1.88960 A6 1.91063 -0.00583 0.00000 -0.07380 -0.07561 1.83503 D1 2.09439 0.00360 0.00000 0.05760 0.05682 2.15122 D2 -2.09439 -0.00360 0.00000 -0.05760 -0.05682 -2.15122 D3 -1.04720 0.00360 0.00000 0.05760 0.05682 -0.99037 D4 1.04720 -0.00360 0.00000 -0.05760 -0.05682 0.99037 Item Value Threshold Converged? Maximum Force 0.047879 0.000450 NO RMS Force 0.014345 0.000300 NO Maximum Displacement 0.095578 0.001800 NO RMS Displacement 0.059919 0.001200 NO Predicted change in Energy=-6.181152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.393933 0.548189 -0.002150 2 1 0 0.207948 0.540424 1.028211 3 1 0 0.198852 0.556050 -1.045191 4 7 0 -1.877470 0.547877 0.039303 5 1 0 -2.211098 1.359849 -0.475387 6 1 0 -2.211098 -0.256246 -0.487567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.193300 0.000000 3 H 1.199746 2.073481 0.000000 4 N 1.484116 2.308022 2.342500 0.000000 5 H 2.045686 2.963790 2.603580 1.017601 0.000000 6 H 2.045686 2.963790 2.603580 1.017601 1.616141 6 6 H 0.000000 Stoichiometry BH4N Framework group CS[SG(BH2N),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.064945 0.800024 0.000000 2 1 0 1.111745 1.372890 0.000000 3 1 0 -0.961161 1.421713 0.000000 4 7 0 0.064945 -0.684091 0.000000 5 1 0 -0.464965 -1.003042 0.808070 6 1 0 -0.464965 -1.003042 -0.808070 --------------------------------------------------------------------- Rotational constants (GHZ): 128.1135612 24.1283449 22.7056288 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 35 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3019106037 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 50 RedAO= T EigKep= 2.00D-02 NBF= 35 15 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 35 15 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000000 0.000000 0.008136 Ang= 0.93 deg. Initial guess orbital symmetries: Occupied (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") ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=1712458. 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) = -81.9962575904 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.012482944 0.000000683 -0.000090666 2 1 0.002887369 -0.000006655 0.000882983 3 1 0.003415411 0.000007330 -0.000972649 4 7 0.012384268 -0.000072855 0.009667005 5 1 -0.003102052 0.000760444 -0.004737875 6 1 -0.003102052 -0.000688948 -0.004748798 ------------------------------------------------------------------- Cartesian Forces: Max 0.012482944 RMS 0.005215805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006175435 RMS 0.002969910 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.27D-03 DEPred=-6.18D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 5.0454D-01 7.1973D-01 Trust test= 1.18D+00 RLast= 2.40D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26021 R2 -0.00206 0.25941 R3 0.00685 0.00683 0.24552 R4 -0.00346 -0.00415 0.01211 0.46984 R5 -0.00346 -0.00415 0.01211 -0.00704 0.46984 A1 0.00164 0.00273 -0.01502 0.00434 0.00434 A2 -0.00031 -0.00087 0.00715 -0.00129 -0.00129 A3 -0.00133 -0.00186 0.00787 -0.00305 -0.00305 A4 0.00115 0.00157 -0.00632 0.00259 0.00259 A5 0.00115 0.00157 -0.00632 0.00259 0.00259 A6 0.00633 0.00927 -0.04237 0.01508 0.01508 D1 0.00091 0.00152 -0.00834 0.00242 0.00242 D2 -0.00091 -0.00152 0.00834 -0.00242 -0.00242 D3 0.00091 0.00152 -0.00834 0.00242 0.00242 D4 -0.00091 -0.00152 0.00834 -0.00242 -0.00242 A1 A2 A3 A4 A5 A1 0.16143 A2 -0.00189 0.16151 A3 0.00045 0.00037 0.15917 A4 -0.00059 -0.00019 0.00077 0.15929 A5 -0.00059 -0.00019 0.00077 -0.00071 0.15929 A6 -0.00036 -0.00307 0.00343 -0.00335 -0.00335 D1 0.00079 -0.00104 0.00026 -0.00033 -0.00033 D2 -0.00079 0.00104 -0.00026 0.00033 0.00033 D3 0.00079 -0.00104 0.00026 -0.00033 -0.00033 D4 -0.00079 0.00104 -0.00026 0.00033 0.00033 A6 D1 D2 D3 D4 A6 0.14714 D1 -0.00022 0.00273 D2 0.00022 -0.00043 0.00273 D3 -0.00022 0.00043 -0.00043 0.00273 D4 0.00022 -0.00043 0.00043 -0.00043 0.00273 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.05329 0.15360 0.16000 Eigenvalues --- 0.16000 0.16128 0.24570 0.26178 0.26378 Eigenvalues --- 0.46468 0.47688 RFO step: Lambda=-3.84685387D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.17932. Iteration 1 RMS(Cart)= 0.01358060 RMS(Int)= 0.00028643 Iteration 2 RMS(Cart)= 0.00025450 RMS(Int)= 0.00012986 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00012986 ClnCor: largest displacement from symmetrization is 1.39D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25501 0.00222 0.00451 0.00540 0.00991 2.26492 R2 2.26719 0.00253 0.00669 0.00457 0.01126 2.27846 R3 2.80457 -0.00618 -0.03249 0.00447 -0.02802 2.77655 R4 1.92299 0.00402 0.00596 0.00441 0.01038 1.93337 R5 1.92299 0.00402 0.00596 0.00441 0.01038 1.93337 A1 2.09613 -0.00342 0.00031 -0.02548 -0.02517 2.07097 A2 2.07153 0.00118 -0.00410 0.01336 0.00926 2.08079 A3 2.11552 0.00224 0.00379 0.01212 0.01591 2.13143 A4 1.88960 0.00168 -0.00377 0.00804 0.00412 1.89373 A5 1.88960 0.00168 -0.00377 0.00804 0.00412 1.89373 A6 1.83503 -0.00412 -0.01356 -0.03349 -0.04740 1.78763 D1 2.15122 0.00156 0.01019 0.01550 0.02554 2.17676 D2 -2.15122 -0.00156 -0.01019 -0.01550 -0.02554 -2.17676 D3 -0.99037 0.00156 0.01019 0.01550 0.02554 -0.96483 D4 0.99037 -0.00156 -0.01019 -0.01550 -0.02554 0.96483 Item Value Threshold Converged? Maximum Force 0.006175 0.000450 NO RMS Force 0.002970 0.000300 NO Maximum Displacement 0.023190 0.001800 NO RMS Displacement 0.013688 0.001200 NO Predicted change in Energy=-4.627470D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.403445 0.548168 0.000691 2 1 0 0.217524 0.540442 1.025800 3 1 0 0.201909 0.556026 -1.042004 4 7 0 -1.871851 0.547784 0.051574 5 1 0 -2.215468 1.349306 -0.483411 6 1 0 -2.215468 -0.245584 -0.495431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.198545 0.000000 3 H 1.205707 2.067922 0.000000 4 N 1.469287 2.305353 2.344453 0.000000 5 H 2.039511 2.975135 2.604810 1.023094 0.000000 6 H 2.039511 2.975135 2.604810 1.023094 1.594935 6 6 H 0.000000 Stoichiometry BH4N Framework group CS[SG(BH2N),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.067517 0.790421 0.000000 2 1 0 1.113546 1.375514 0.000000 3 1 0 -0.953617 1.431524 0.000000 4 7 0 0.067517 -0.678866 0.000000 5 1 0 -0.485070 -1.003541 0.797468 6 1 0 -0.485070 -1.003541 -0.797468 --------------------------------------------------------------------- Rotational constants (GHZ): 128.3245255 24.4292186 22.9071679 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 35 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3800318410 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 50 RedAO= T EigKep= 1.97D-02 NBF= 35 15 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 35 15 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001942 Ang= 0.22 deg. Initial guess orbital symmetries: Occupied (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") ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=1712458. 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) = -81.9967260128 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000882746 0.000003185 -0.000422569 2 1 0.000773346 0.000001992 -0.000264331 3 1 0.001029574 -0.000001759 0.000233397 4 7 -0.000191913 -0.000019076 0.002531091 5 1 -0.000364131 0.000105275 -0.001038060 6 1 -0.000364131 -0.000089618 -0.001039528 ------------------------------------------------------------------- Cartesian Forces: Max 0.002531091 RMS 0.000803684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001367150 RMS 0.000651162 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.68D-04 DEPred=-4.63D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.42D-02 DXNew= 8.4853D-01 2.5257D-01 Trust test= 1.01D+00 RLast= 8.42D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26037 R2 -0.00200 0.25930 R3 -0.00036 -0.00086 0.29465 R4 -0.00469 -0.00584 0.00491 0.46481 R5 -0.00469 -0.00584 0.00491 -0.01207 0.46481 A1 0.00555 0.00734 -0.02180 0.01295 0.01295 A2 -0.00202 -0.00285 0.01088 -0.00480 -0.00480 A3 -0.00353 -0.00449 0.01092 -0.00815 -0.00815 A4 0.00333 0.00403 -0.01859 0.00564 0.00564 A5 0.00333 0.00403 -0.01859 0.00564 0.00564 A6 0.01166 0.01563 -0.04897 0.02753 0.02753 D1 0.00307 0.00396 -0.01890 0.00570 0.00570 D2 -0.00307 -0.00396 0.01890 -0.00570 -0.00570 D3 0.00307 0.00396 -0.01890 0.00570 0.00570 D4 -0.00307 -0.00396 0.01890 -0.00570 -0.00570 A1 A2 A3 A4 A5 A1 0.15277 A2 0.00137 0.16030 A3 0.00587 -0.00167 0.15580 A4 -0.00032 -0.00064 0.00095 0.16182 A5 -0.00032 -0.00064 0.00095 0.00182 0.16182 A6 -0.01387 0.00206 0.01181 -0.00396 -0.00396 D1 0.00014 -0.00106 0.00092 0.00182 0.00182 D2 -0.00014 0.00106 -0.00092 -0.00182 -0.00182 D3 0.00014 -0.00106 0.00092 0.00182 0.00182 D4 -0.00014 0.00106 -0.00092 -0.00182 -0.00182 A6 D1 D2 D3 D4 A6 0.12633 D1 -0.00203 0.00445 D2 0.00203 -0.00215 0.00445 D3 -0.00203 0.00215 -0.00215 0.00445 D4 0.00203 -0.00215 0.00215 -0.00215 0.00445 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.05264 0.13780 0.16000 Eigenvalues --- 0.16060 0.16282 0.25844 0.26191 0.29954 Eigenvalues --- 0.45557 0.47688 RFO step: Lambda=-3.37125851D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.18116. Iteration 1 RMS(Cart)= 0.00554906 RMS(Int)= 0.00003498 Iteration 2 RMS(Cart)= 0.00003030 RMS(Int)= 0.00001781 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001781 ClnCor: largest displacement from symmetrization is 1.78D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26492 0.00018 0.00180 -0.00041 0.00138 2.26631 R2 2.27846 0.00031 0.00204 0.00010 0.00214 2.28060 R3 2.77655 0.00093 -0.00508 0.00674 0.00167 2.77822 R4 1.93337 0.00075 0.00188 0.00070 0.00258 1.93595 R5 1.93337 0.00075 0.00188 0.00070 0.00258 1.93595 A1 2.07097 -0.00137 -0.00456 -0.00629 -0.01085 2.06011 A2 2.08079 0.00042 0.00168 0.00162 0.00330 2.08409 A3 2.13143 0.00094 0.00288 0.00467 0.00755 2.13898 A4 1.89373 -0.00011 0.00075 -0.00411 -0.00338 1.89035 A5 1.89373 -0.00011 0.00075 -0.00411 -0.00338 1.89035 A6 1.78763 -0.00069 -0.00859 -0.00490 -0.01353 1.77410 D1 2.17676 0.00045 0.00463 0.00482 0.00943 2.18619 D2 -2.17676 -0.00045 -0.00463 -0.00482 -0.00943 -2.18619 D3 -0.96483 0.00045 0.00463 0.00482 0.00943 -0.95540 D4 0.96483 -0.00045 -0.00463 -0.00482 -0.00943 0.95540 Item Value Threshold Converged? Maximum Force 0.001367 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.009586 0.001800 NO RMS Displacement 0.005557 0.001200 NO Predicted change in Energy=-2.851605D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.405414 0.548162 0.001408 2 1 0 0.222325 0.540461 1.023245 3 1 0 0.205313 0.556007 -1.039463 4 7 0 -1.874545 0.547746 0.056647 5 1 0 -2.217239 1.346033 -0.486325 6 1 0 -2.217239 -0.242267 -0.498295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.199277 0.000000 3 H 1.206840 2.062836 0.000000 4 N 1.470169 2.308945 2.351028 0.000000 5 H 2.038919 2.979802 2.607462 1.024461 0.000000 6 H 2.038919 2.979802 2.607462 1.024461 1.588345 6 6 H 0.000000 Stoichiometry BH4N Framework group CS[SG(BH2N),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.068463 0.789804 0.000000 2 1 0 1.113194 1.378705 0.000000 3 1 0 -0.948755 1.439210 0.000000 4 7 0 0.068463 -0.680365 0.000000 5 1 0 -0.492998 -1.002190 0.794172 6 1 0 -0.492998 -1.002190 -0.794172 --------------------------------------------------------------------- Rotational constants (GHZ): 128.4687936 24.3883113 22.8539023 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 35 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3542711428 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 50 RedAO= T EigKep= 1.98D-02 NBF= 35 15 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 35 15 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000921 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=1712458. 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) = -81.9967571338 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000043969 0.000001707 -0.000226515 2 1 0.000037531 0.000001345 -0.000178401 3 1 0.000012971 -0.000001619 0.000214841 4 7 -0.000398281 -0.000003087 0.000409621 5 1 0.000151906 0.000162651 -0.000108554 6 1 0.000151906 -0.000160996 -0.000110993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409621 RMS 0.000179794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341763 RMS 0.000168441 Search for a local minimum. Step number 4 out of a maximum of 25 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 1 2 3 4 DE= -3.11D-05 DEPred=-2.85D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 8.4853D-01 8.3243D-02 Trust test= 1.09D+00 RLast= 2.77D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26212 R2 0.00049 0.26296 R3 0.00185 0.00218 0.27239 R4 -0.00329 -0.00368 0.00492 0.46256 R5 -0.00329 -0.00368 0.00492 -0.01432 0.46256 A1 0.00244 0.00295 -0.01388 0.01598 0.01598 A2 -0.00109 -0.00164 0.00646 -0.00613 -0.00613 A3 -0.00135 -0.00132 0.00743 -0.00984 -0.00984 A4 0.00741 0.00967 -0.01124 0.01379 0.01379 A5 0.00741 0.00967 -0.01124 0.01379 0.01379 A6 0.01107 0.01474 -0.03676 0.03528 0.03528 D1 0.00523 0.00683 -0.01205 0.00793 0.00793 D2 -0.00523 -0.00683 0.01205 -0.00793 -0.00793 D3 0.00523 0.00683 -0.01205 0.00793 0.00793 D4 -0.00523 -0.00683 0.01205 -0.00793 -0.00793 A1 A2 A3 A4 A5 A1 0.14643 A2 0.00443 0.15893 A3 0.00913 -0.00336 0.15423 A4 -0.01530 0.00438 0.01092 0.16433 A5 -0.01530 0.00438 0.01092 0.00433 0.16433 A6 -0.02891 0.00801 0.02089 -0.01696 -0.01696 D1 -0.00637 0.00143 0.00494 0.00610 0.00610 D2 0.00637 -0.00143 -0.00494 -0.00610 -0.00610 D3 -0.00637 0.00143 0.00494 0.00610 0.00610 D4 0.00637 -0.00143 -0.00494 -0.00610 -0.00610 A6 D1 D2 D3 D4 A6 0.10403 D1 -0.00587 0.00678 D2 0.00587 -0.00448 0.00678 D3 -0.00587 0.00448 -0.00448 0.00678 D4 0.00587 -0.00448 0.00448 -0.00448 0.00678 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.04628 0.13656 0.16000 Eigenvalues --- 0.16066 0.17360 0.26187 0.26298 0.27536 Eigenvalues --- 0.45169 0.47688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.09382897D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11724 -0.11724 Iteration 1 RMS(Cart)= 0.00151672 RMS(Int)= 0.00000582 Iteration 2 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000486 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000486 ClnCor: largest displacement from symmetrization is 2.29D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26631 -0.00013 0.00016 -0.00057 -0.00041 2.26590 R2 2.28060 -0.00018 0.00025 -0.00083 -0.00058 2.28002 R3 2.77822 0.00010 0.00020 -0.00001 0.00018 2.77840 R4 1.93595 0.00014 0.00030 0.00020 0.00051 1.93646 R5 1.93595 0.00014 0.00030 0.00020 0.00051 1.93646 A1 2.06011 -0.00019 -0.00127 -0.00061 -0.00188 2.05824 A2 2.08409 0.00008 0.00039 0.00038 0.00076 2.08485 A3 2.13898 0.00010 0.00089 0.00023 0.00112 2.14010 A4 1.89035 -0.00034 -0.00040 -0.00249 -0.00289 1.88746 A5 1.89035 -0.00034 -0.00040 -0.00249 -0.00289 1.88746 A6 1.77410 0.00016 -0.00159 0.00075 -0.00085 1.77325 D1 2.18619 0.00007 0.00111 0.00073 0.00183 2.18802 D2 -2.18619 -0.00007 -0.00111 -0.00073 -0.00183 -2.18802 D3 -0.95540 0.00007 0.00111 0.00073 0.00183 -0.95357 D4 0.95540 -0.00007 -0.00111 -0.00073 -0.00183 0.95357 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000168 0.000300 YES Maximum Displacement 0.002545 0.001800 NO RMS Displacement 0.001518 0.001200 NO Predicted change in Energy=-1.578558D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.406403 0.548161 0.001605 2 1 0 0.222799 0.540468 1.022288 3 1 0 0.204519 0.556002 -1.038798 4 7 0 -1.875587 0.547736 0.057994 5 1 0 -2.216064 1.345972 -0.486951 6 1 0 -2.216064 -0.242197 -0.498920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.199062 0.000000 3 H 1.206535 2.061226 0.000000 4 N 1.470266 2.309360 2.351566 0.000000 5 H 2.037170 2.979042 2.605343 1.024729 0.000000 6 H 2.037170 2.979042 2.605343 1.024729 1.588214 6 6 H 0.000000 Stoichiometry BH4N Framework group CS[SG(BH2N),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.068709 0.789413 0.000000 2 1 0 1.112802 1.379005 0.000000 3 1 0 -0.947527 1.439791 0.000000 4 7 0 0.068709 -0.680852 0.000000 5 1 0 -0.494889 -0.999948 0.794107 6 1 0 -0.494889 -0.999948 -0.794107 --------------------------------------------------------------------- Rotational constants (GHZ): 128.4453934 24.3929919 22.8568384 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 35 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3547219448 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 50 RedAO= T EigKep= 1.98D-02 NBF= 35 15 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 35 15 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000253 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=1712458. 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) = -81.9967589824 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000177162 0.000000228 -0.000030317 2 1 -0.000005919 0.000000181 -0.000024079 3 1 -0.000054755 -0.000000131 0.000017412 4 7 -0.000222011 -0.000000461 0.000061197 5 1 0.000052762 0.000054625 -0.000011696 6 1 0.000052762 -0.000054443 -0.000012518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222011 RMS 0.000074931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115576 RMS 0.000057303 Search for a local minimum. Step number 5 out of a maximum of 25 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 1 2 3 4 5 DE= -1.85D-06 DEPred=-1.58D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-03 DXNew= 8.4853D-01 1.8307D-02 Trust test= 1.17D+00 RLast= 6.10D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26069 R2 -0.00193 0.25922 R3 0.00782 0.01053 0.27362 R4 -0.00307 -0.00249 -0.00040 0.46022 R5 -0.00307 -0.00249 -0.00040 -0.01667 0.46022 A1 0.00371 0.00310 -0.00910 0.01614 0.01614 A2 -0.00024 -0.00013 0.00407 -0.00795 -0.00795 A3 -0.00347 -0.00297 0.00502 -0.00819 -0.00819 A4 0.00057 -0.00081 0.01453 0.01697 0.01697 A5 0.00057 -0.00081 0.01453 0.01697 0.01697 A6 0.00813 0.01121 -0.01970 0.03240 0.03240 D1 0.00263 0.00371 -0.00209 0.00622 0.00622 D2 -0.00263 -0.00371 0.00209 -0.00622 -0.00622 D3 0.00263 0.00371 -0.00209 0.00622 0.00622 D4 -0.00263 -0.00371 0.00209 -0.00622 -0.00622 A1 A2 A3 A4 A5 A1 0.15478 A2 0.00447 0.15803 A3 0.00075 -0.00250 0.16175 A4 -0.02051 0.01012 0.01039 0.14148 A5 -0.02051 0.01012 0.01039 -0.01852 0.14148 A6 -0.03449 0.01033 0.02416 -0.01871 -0.01871 D1 -0.01118 0.00305 0.00813 0.00351 0.00351 D2 0.01118 -0.00305 -0.00813 -0.00351 -0.00351 D3 -0.01118 0.00305 0.00813 0.00351 0.00351 D4 0.01118 -0.00305 -0.00813 -0.00351 -0.00351 A6 D1 D2 D3 D4 A6 0.10549 D1 -0.00572 0.00661 D2 0.00572 -0.00431 0.00661 D3 -0.00572 0.00431 -0.00431 0.00661 D4 0.00572 -0.00431 0.00431 -0.00431 0.00661 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.04361 0.13444 0.15150 Eigenvalues --- 0.16000 0.16344 0.25478 0.26204 0.28486 Eigenvalues --- 0.44735 0.47688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.29970536D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34282 -0.38011 0.03729 Iteration 1 RMS(Cart)= 0.00060947 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000031 ClnCor: largest displacement from symmetrization is 1.34D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26590 -0.00002 -0.00019 0.00007 -0.00012 2.26578 R2 2.28002 -0.00005 -0.00028 0.00004 -0.00024 2.27978 R3 2.77840 0.00012 0.00000 0.00060 0.00060 2.77900 R4 1.93646 0.00003 0.00008 0.00004 0.00012 1.93658 R5 1.93646 0.00003 0.00008 0.00004 0.00012 1.93658 A1 2.05824 0.00002 -0.00024 0.00032 0.00008 2.05832 A2 2.08485 0.00003 0.00014 0.00012 0.00026 2.08511 A3 2.14010 -0.00005 0.00010 -0.00044 -0.00034 2.13976 A4 1.88746 -0.00011 -0.00087 -0.00024 -0.00111 1.88635 A5 1.88746 -0.00011 -0.00087 -0.00024 -0.00111 1.88635 A6 1.77325 0.00007 0.00021 -0.00004 0.00018 1.77343 D1 2.18802 0.00001 0.00028 0.00013 0.00041 2.18843 D2 -2.18802 -0.00001 -0.00028 -0.00013 -0.00041 -2.18843 D3 -0.95357 0.00001 0.00028 0.00013 0.00041 -0.95316 D4 0.95357 -0.00001 -0.00028 -0.00013 -0.00041 0.95316 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.001248 0.001800 YES RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-1.830872D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1991 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2065 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4703 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0247 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0247 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.9282 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.4531 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.6187 -DE/DX = -0.0001 ! ! A4 A(1,4,5) 108.1433 -DE/DX = -0.0001 ! ! A5 A(1,4,6) 108.1433 -DE/DX = -0.0001 ! ! A6 A(5,4,6) 101.5997 -DE/DX = 0.0001 ! ! D1 D(2,1,4,5) 125.3643 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -125.3643 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -54.6357 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 54.6357 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.406403 0.548161 0.001605 2 1 0 0.222799 0.540468 1.022288 3 1 0 0.204519 0.556002 -1.038798 4 7 0 -1.875587 0.547736 0.057994 5 1 0 -2.216064 1.345972 -0.486951 6 1 0 -2.216064 -0.242197 -0.498920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.199062 0.000000 3 H 1.206535 2.061226 0.000000 4 N 1.470266 2.309360 2.351566 0.000000 5 H 2.037170 2.979042 2.605343 1.024729 0.000000 6 H 2.037170 2.979042 2.605343 1.024729 1.588214 6 6 H 0.000000 Stoichiometry BH4N Framework group CS[SG(BH2N),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.068709 0.789413 0.000000 2 1 0 1.112802 1.379005 0.000000 3 1 0 -0.947527 1.439791 0.000000 4 7 0 0.068709 -0.680852 0.000000 5 1 0 -0.494889 -0.999948 0.794107 6 1 0 -0.494889 -0.999948 -0.794107 --------------------------------------------------------------------- Rotational constants (GHZ): 128.4453934 24.3929919 22.8568384 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.30727 -6.77749 -0.85456 -0.50201 -0.46712 Alpha occ. eigenvalues -- -0.39790 -0.35356 -0.23930 Alpha virt. eigenvalues -- -0.04522 0.07938 0.14791 0.17815 0.21930 Alpha virt. eigenvalues -- 0.24943 0.42198 0.45682 0.45709 0.52623 Alpha virt. eigenvalues -- 0.72004 0.72582 0.85851 0.89105 0.89926 Alpha virt. eigenvalues -- 0.91066 0.92913 1.15818 1.23720 1.23802 Alpha virt. eigenvalues -- 1.47470 1.60546 1.63599 1.77283 1.78089 Alpha virt. eigenvalues -- 1.93715 2.21559 2.25413 2.30465 2.35665 Alpha virt. eigenvalues -- 2.42638 2.45621 2.61613 2.68589 2.70731 Alpha virt. eigenvalues -- 2.88410 3.09799 3.22486 3.29433 3.43353 Alpha virt. eigenvalues -- 3.54560 4.01557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.586995 0.386708 0.364752 0.442909 -0.028733 -0.028733 2 H 0.386708 0.772197 -0.059486 -0.042035 0.004205 0.004205 3 H 0.364752 -0.059486 0.827431 -0.047372 -0.003125 -0.003125 4 N 0.442909 -0.042035 -0.047372 6.610090 0.325427 0.325427 5 H -0.028733 0.004205 -0.003125 0.325427 0.484082 -0.023462 6 H -0.028733 0.004205 -0.003125 0.325427 -0.023462 0.484082 Mulliken charges: 1 1 B 0.276103 2 H -0.065794 3 H -0.079076 4 N -0.614446 5 H 0.241607 6 H 0.241607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.131233 4 N -0.131233 Electronic spatial extent (au): = 89.2582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5775 Y= -0.4240 Z= 0.0000 Tot= 1.6334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3122 YY= -15.2669 ZZ= -11.2846 XY= 2.1613 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3577 YY= -1.3123 ZZ= 2.6700 XY= 2.1613 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7251 YYY= -8.8323 ZZZ= 0.0000 XYY= -2.3864 XXY= -3.0585 XXZ= 0.0000 XZZ= -1.1351 YZZ= -2.5777 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.5542 YYYY= -87.0113 ZZZZ= -14.6650 XXXY= -1.0479 XXXZ= 0.0000 YYYX= 0.6015 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -20.3765 XXZZ= -7.5319 YYZZ= -14.3843 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4845 N-N= 3.135472194485D+01 E-N=-2.528586224177D+02 KE= 8.121440962584D+01 Symmetry A' KE= 7.868655201607D+01 Symmetry A" KE= 2.527857609775D+00 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|RB3LYP|6-31G(d,p)|B1H4N1|CKL211|27 -Feb-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity||NH3BH3 optimisa tion||0,1|B,-0.4064030712,0.5481606546,0.0016049123|H,0.2227994668,0.5 404683009,1.0222879386|H,0.2045193513,0.556001628,-1.0387980745|N,-1.8 755871676,0.5477356817,0.057993621|H,-2.2160640697,1.34597215,-0.48695 0684|H,-2.2160640689,-0.2421966611,-0.4989198815||Version=EM64W-G09Rev D.01|State=1-A'|HF=-81.996759|RMSD=4.169e-009|RMSF=7.493e-005|Dipole=- 0.1904781,0.0046255,-0.6137459|Quadrupole=-0.8525387,1.984868,-1.13232 93,-0.0120646,1.6008277,0.023494|PG=CS [SG(B1H2N1),X(H2)]||@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 21:12:08 2014.