Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4624. 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 15-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\nh3bh3_opt_ 631G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. -0.71222 H -1.1064 0.11648 -1.10556 H 0.65408 0.89993 -1.10556 N 0. 0. 0.58778 H -0.76264 0.55432 0.92111 H -0.09873 -0.93763 0.92111 H 0.86137 0.38331 0.92111 H 0.45232 -1.01641 -1.10556 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) 1.3 estimate D2E/DX2 ! ! R4 R(1,8) 1.18 estimate D2E/DX2 ! ! R5 R(4,5) 1.0 estimate D2E/DX2 ! ! R6 R(4,6) 1.0 estimate D2E/DX2 ! ! R7 R(4,7) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -30.0012 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 89.9988 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -150.0012 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 89.9988 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -150.0012 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -30.0012 estimate D2E/DX2 ! ! D7 D(8,1,4,5) -150.0012 estimate D2E/DX2 ! ! D8 D(8,1,4,6) -30.0012 estimate D2E/DX2 ! ! D9 D(8,1,4,7) 89.9988 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 5 0 0.000000 0.000000 -0.712222 2 1 0 -1.106400 0.116481 -1.105556 3 1 0 0.654075 0.899930 -1.105556 4 7 0 0.000000 0.000000 0.587778 5 1 0 -0.762641 0.554317 0.921111 6 1 0 -0.098732 -0.937625 0.921111 7 1 0 0.861373 0.383308 0.921111 8 1 0 0.452325 -1.016411 -1.105556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.180000 1.926932 0.000000 4 N 1.300000 2.026096 2.026096 0.000000 5 H 1.885913 2.101725 2.496780 1.000000 0.000000 6 H 1.885913 2.496780 2.837377 1.000000 1.632993 7 H 1.885913 2.837377 2.101725 1.000000 1.632993 8 H 1.180000 1.926932 1.926932 2.026096 2.837377 6 7 8 6 H 0.000000 7 H 1.632993 0.000000 8 H 2.101725 2.496780 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.712222 2 1 0 0.116481 1.106400 -1.105556 3 1 0 0.899930 -0.654075 -1.105556 4 7 0 0.000000 0.000000 0.587778 5 1 0 0.554317 0.762641 0.921111 6 1 0 -0.937625 0.098732 0.921111 7 1 0 0.383308 -0.861373 0.921111 8 1 0 -1.016411 -0.452325 -1.105556 --------------------------------------------------------------------- Rotational constants (GHZ): 78.6012633 25.3997204 25.3997204 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 45.5270550942 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 5.17D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.1533986511 A.U. after 12 cycles NFock= 12 Conv=0.31D-09 -V/T= 1.9995 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41284 -6.63120 -0.99902 -0.58800 -0.58800 Alpha occ. eigenvalues -- -0.56037 -0.35927 -0.24802 -0.24802 Alpha virt. eigenvalues -- 0.03315 0.08969 0.08969 0.23866 0.23866 Alpha virt. eigenvalues -- 0.24648 0.29694 0.46302 0.46302 0.50995 Alpha virt. eigenvalues -- 0.68706 0.68706 0.73833 0.78447 0.78447 Alpha virt. eigenvalues -- 0.85508 0.88785 0.94068 0.94068 1.08674 Alpha virt. eigenvalues -- 1.18306 1.18306 1.48593 1.68055 1.68055 Alpha virt. eigenvalues -- 1.86024 1.86024 1.99628 1.99755 2.10661 Alpha virt. eigenvalues -- 2.18216 2.18216 2.32584 2.32584 2.42285 Alpha virt. eigenvalues -- 2.57381 2.57381 2.62833 2.73835 2.77524 Alpha virt. eigenvalues -- 2.77524 3.01455 3.01455 3.14420 3.18337 Alpha virt. eigenvalues -- 3.28422 3.28422 3.50814 3.50814 3.68061 Alpha virt. eigenvalues -- 4.26176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.726457 0.415902 0.415902 0.313938 -0.045763 -0.045763 2 H 0.415902 0.795052 -0.014597 -0.044944 -0.015024 0.000568 3 H 0.415902 -0.014597 0.795052 -0.044944 0.000568 0.010091 4 N 0.313938 -0.044944 -0.044944 6.107136 0.358595 0.358595 5 H -0.045763 -0.015024 0.000568 0.358595 0.434660 -0.023263 6 H -0.045763 0.000568 0.010091 0.358595 -0.023263 0.434660 7 H -0.045763 0.010091 -0.015024 0.358595 -0.023263 -0.023263 8 H 0.415902 -0.014597 -0.014597 -0.044944 0.010091 -0.015024 7 8 1 B -0.045763 0.415902 2 H 0.010091 -0.014597 3 H -0.015024 -0.014597 4 N 0.358595 -0.044944 5 H -0.023263 0.010091 6 H -0.023263 -0.015024 7 H 0.434660 0.000568 8 H 0.000568 0.795052 Mulliken charges: 1 1 B -0.150814 2 H -0.132451 3 H -0.132451 4 N -0.362027 5 H 0.303398 6 H 0.303398 7 H 0.303398 8 H -0.132451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.548167 4 N 0.548167 Electronic spatial extent (au): = 97.7523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.7504 Tot= 5.7504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.2264 YY= -15.2264 ZZ= -16.7480 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5072 YY= 0.5072 ZZ= -1.0144 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9240 YYY= -0.9536 ZZZ= 15.4379 XYY= 0.9240 XXY= 0.9536 XXZ= 7.4281 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.4281 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.6567 YYYY= -32.6567 ZZZZ= -79.4772 XXXY= 0.0000 XXXZ= -1.0923 YYYX= 0.0000 YYYZ= 0.2382 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.8856 XXZZ= -19.0513 YYZZ= -19.0513 XXYZ= -0.2382 YYXZ= 1.0923 ZZXY= 0.0000 N-N= 4.552705509420D+01 E-N=-2.834831153245D+02 KE= 8.319380508738D+01 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 -0.000000001 0.000000016 -0.240354096 2 1 -0.016657926 -0.001157429 -0.010774167 3 1 0.007326629 0.015004903 -0.010774174 4 7 0.000000000 -0.000000005 0.216181015 5 1 -0.008827763 0.010640463 0.018831877 6 1 -0.004801028 -0.012965288 0.018831862 7 1 0.013628780 0.002324831 0.018831860 8 1 0.009331309 -0.013847491 -0.010774177 ------------------------------------------------------------------- Cartesian Forces: Max 0.240354096 RMS 0.066872520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.272676614 RMS 0.052666468 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 --- 0.03544 0.07876 0.07876 0.07876 0.07876 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.26185 0.26185 0.26185 0.47688 Eigenvalues --- 0.47688 0.47688 0.67193 RFO step: Lambda=-1.04978045D-01 EMin= 3.54388917D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.07904957 RMS(Int)= 0.01364223 Iteration 2 RMS(Cart)= 0.01923243 RMS(Int)= 0.00031358 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00031358 ClnCor: largest displacement from symmetrization is 9.30D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.01910 0.00000 0.04028 0.04028 2.27016 R2 2.22988 0.01910 0.00000 0.04028 0.04028 2.27016 R3 2.45664 0.27268 0.00000 0.27160 0.27160 2.72824 R4 2.22988 0.01910 0.00000 0.04028 0.04028 2.27016 R5 1.88973 0.01891 0.00000 0.02515 0.02515 1.91487 R6 1.88973 0.01891 0.00000 0.02515 0.02515 1.91487 R7 1.88973 0.01891 0.00000 0.02515 0.02515 1.91487 A1 1.91063 -0.00521 0.00000 -0.01523 -0.01534 1.89529 A2 1.91063 0.00521 0.00000 0.01523 0.01510 1.92574 A3 1.91063 -0.00521 0.00000 -0.01523 -0.01534 1.89529 A4 1.91063 0.00521 0.00000 0.01523 0.01510 1.92574 A5 1.91063 -0.00521 0.00000 -0.01523 -0.01534 1.89529 A6 1.91063 0.00521 0.00000 0.01523 0.01510 1.92574 A7 1.91063 0.01256 0.00000 0.03667 0.03598 1.94661 A8 1.91063 0.01256 0.00000 0.03667 0.03598 1.94661 A9 1.91063 0.01256 0.00000 0.03667 0.03598 1.94661 A10 1.91063 -0.01256 0.00000 -0.03667 -0.03731 1.87332 A11 1.91063 -0.01256 0.00000 -0.03667 -0.03731 1.87332 A12 1.91063 -0.01256 0.00000 -0.03667 -0.03731 1.87332 D1 -0.52362 -0.00203 0.00000 -0.01118 -0.01118 -0.53480 D2 1.57078 -0.00203 0.00000 -0.01118 -0.01118 1.55959 D3 -2.61801 -0.00203 0.00000 -0.01118 -0.01118 -2.62920 D4 1.57078 -0.00203 0.00000 -0.01118 -0.01118 1.55959 D5 -2.61801 -0.00203 0.00000 -0.01118 -0.01118 -2.62920 D6 -0.52362 -0.00203 0.00000 -0.01118 -0.01118 -0.53480 D7 -2.61801 -0.00203 0.00000 -0.01118 -0.01118 -2.62920 D8 -0.52362 -0.00203 0.00000 -0.01118 -0.01118 -0.53480 D9 1.57078 -0.00203 0.00000 -0.01118 -0.01118 1.55959 Item Value Threshold Converged? Maximum Force 0.272677 0.000015 NO RMS Force 0.052666 0.000010 NO Maximum Displacement 0.198494 0.000060 NO RMS Displacement 0.097887 0.000040 NO Predicted change in Energy=-5.458538D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.789489 2 1 0 -1.120779 0.112738 -1.206990 3 1 0 0.658024 0.914254 -1.206990 4 7 0 0.000000 0.000000 0.654233 5 1 0 -0.758819 0.559162 1.026149 6 1 0 -0.104839 -0.936738 1.026149 7 1 0 0.863658 0.377576 1.026149 8 1 0 0.462756 -1.026993 -1.206990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.201317 0.000000 3 H 1.201317 1.951043 0.000000 4 N 1.443722 2.175548 2.175548 0.000000 5 H 2.045730 2.305910 2.668417 1.013307 0.000000 6 H 2.045730 2.668417 2.999174 1.013307 1.632607 7 H 2.045730 2.999174 2.305910 1.013307 1.632607 8 H 1.201317 1.951043 1.951043 2.175548 2.999174 6 7 8 6 H 0.000000 7 H 1.632607 0.000000 8 H 2.305910 2.668417 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.794471 2 1 0 0.112738 1.120779 -1.211971 3 1 0 0.914254 -0.658024 -1.211971 4 7 0 0.000000 0.000000 0.649252 5 1 0 0.559162 0.758819 1.021168 6 1 0 -0.936738 0.104839 1.021168 7 1 0 0.377576 -0.863658 1.021168 8 1 0 -1.026993 -0.462756 -1.211971 --------------------------------------------------------------------- Rotational constants (GHZ): 77.4809886 21.3194255 21.3194255 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.9899474504 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 6.74D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\nh3bh3_opt_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2049305015 A.U. after 11 cycles NFock= 11 Conv=0.60D-09 -V/T= 2.0062 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 -0.000000016 0.000000014 -0.099668267 2 1 -0.007465884 -0.000782021 0.001106526 3 1 0.003055717 0.006856638 0.001106535 4 7 0.000000019 -0.000000008 0.081250703 5 1 -0.002759309 0.004297379 0.005032660 6 1 -0.002341981 -0.004538316 0.005032653 7 1 0.005101287 0.000240939 0.005032651 8 1 0.004410167 -0.006074624 0.001106539 ------------------------------------------------------------------- Cartesian Forces: Max 0.099668267 RMS 0.026506597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096348667 RMS 0.018593113 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= -5.15D-02 DEPred=-5.46D-02 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0551D-01 Trust test= 9.44D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03551 0.07575 0.07575 0.07750 0.07750 Eigenvalues --- 0.15855 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16824 0.26185 0.26185 0.26472 0.47688 Eigenvalues --- 0.47688 0.47792 0.63726 RFO step: Lambda=-1.20335056D-02 EMin= 3.55073387D-02 Quartic linear search produced a step of 1.40020. Iteration 1 RMS(Cart)= 0.11226619 RMS(Int)= 0.03197236 Iteration 2 RMS(Cart)= 0.04279689 RMS(Int)= 0.00204702 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00204701 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00204701 ClnCor: largest displacement from symmetrization is 9.71D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27016 0.00651 0.05641 0.03558 0.09199 2.36215 R2 2.27016 0.00651 0.05641 0.03558 0.09199 2.36215 R3 2.72824 0.09635 0.38029 -0.01410 0.36619 3.09443 R4 2.27016 0.00651 0.05641 0.03558 0.09199 2.36215 R5 1.91487 0.00628 0.03521 0.00337 0.03858 1.95345 R6 1.91487 0.00628 0.03521 0.00337 0.03858 1.95345 R7 1.91487 0.00628 0.03521 0.00337 0.03858 1.95345 A1 1.89529 0.00408 -0.02148 0.05329 0.03113 1.92642 A2 1.92574 -0.00395 0.02115 -0.05166 -0.03116 1.89457 A3 1.89529 0.00408 -0.02148 0.05329 0.03113 1.92642 A4 1.92574 -0.00395 0.02115 -0.05166 -0.03116 1.89457 A5 1.89529 0.00408 -0.02148 0.05329 0.03113 1.92642 A6 1.92574 -0.00395 0.02115 -0.05166 -0.03116 1.89457 A7 1.94661 0.00261 0.05038 0.04428 0.08987 2.03648 A8 1.94661 0.00261 0.05038 0.04428 0.08987 2.03648 A9 1.94661 0.00261 0.05038 0.04428 0.08987 2.03648 A10 1.87332 -0.00280 -0.05224 -0.04751 -0.10366 1.76966 A11 1.87332 -0.00280 -0.05224 -0.04751 -0.10366 1.76966 A12 1.87332 -0.00280 -0.05224 -0.04751 -0.10366 1.76966 D1 -0.53480 -0.00108 -0.01566 -0.11671 -0.13237 -0.66717 D2 1.55959 -0.00108 -0.01566 -0.11671 -0.13237 1.42722 D3 -2.62920 -0.00108 -0.01566 -0.11671 -0.13237 -2.76157 D4 1.55959 -0.00108 -0.01566 -0.11671 -0.13237 1.42722 D5 -2.62920 -0.00108 -0.01566 -0.11671 -0.13237 -2.76157 D6 -0.53480 -0.00108 -0.01566 -0.11671 -0.13237 -0.66717 D7 -2.62920 -0.00108 -0.01566 -0.11671 -0.13237 -2.76157 D8 -0.53480 -0.00108 -0.01566 -0.11671 -0.13237 -0.66717 D9 1.55959 -0.00108 -0.01566 -0.11671 -0.13237 1.42722 Item Value Threshold Converged? Maximum Force 0.096349 0.000015 NO RMS Force 0.018593 0.000010 NO Maximum Displacement 0.278018 0.000060 NO RMS Displacement 0.146755 0.000040 NO Predicted change in Energy=-1.573325D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.928407 2 1 0 -1.183687 0.056716 -1.326093 3 1 0 0.640961 0.996745 -1.326093 4 7 0 0.000000 0.000000 0.709096 5 1 0 -0.697407 0.605595 1.173270 6 1 0 -0.175757 -0.906769 1.173270 7 1 0 0.873164 0.301175 1.173270 8 1 0 0.542726 -1.053461 -1.326093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.249994 0.000000 3 H 1.249994 2.052558 0.000000 4 N 1.637503 2.355064 2.355064 0.000000 5 H 2.295685 2.604717 2.862000 1.033721 0.000000 6 H 2.295685 2.862000 3.246107 1.033721 1.599801 7 H 2.295685 3.246107 2.604717 1.033721 1.599801 8 H 1.249994 2.052558 2.052558 2.355064 3.246107 6 7 8 6 H 0.000000 7 H 1.599801 0.000000 8 H 2.604717 2.862000 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.920805 2 1 0 0.056716 1.183687 -1.318491 3 1 0 0.996745 -0.640961 -1.318491 4 7 0 0.000000 0.000000 0.716698 5 1 0 0.605595 0.697407 1.180872 6 1 0 -0.906769 0.175757 1.180872 7 1 0 0.301175 -0.873164 1.180872 8 1 0 -1.053461 -0.542726 -1.318491 --------------------------------------------------------------------- Rotational constants (GHZ): 74.0443730 17.1876691 17.1876691 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.0063044388 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 9.37D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\nh3bh3_opt_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000070 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (A) (E) (E) (E) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2167127746 A.U. after 12 cycles NFock= 12 Conv=0.26D-09 -V/T= 2.0123 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 0.000000006 -0.000000010 -0.030908215 2 1 0.012796855 -0.001229507 0.011157575 3 1 -0.007463213 -0.010467643 0.011157571 4 7 -0.000000003 0.000000000 0.040195975 5 1 0.001611605 -0.000352737 -0.014253496 6 1 -0.000500325 0.001572058 -0.014253495 7 1 -0.001111278 -0.001219321 -0.014253489 8 1 -0.005333645 0.011697160 0.011157576 ------------------------------------------------------------------- Cartesian Forces: Max 0.040195975 RMS 0.013003162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015723608 RMS 0.008366250 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 DE= -1.18D-02 DEPred=-1.57D-02 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 6.20D-01 DXNew= 8.4853D-01 1.8589D+00 Trust test= 7.49D-01 RLast= 6.20D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03049 0.06850 0.06850 0.08011 0.08011 Eigenvalues --- 0.14606 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17092 0.26185 0.26185 0.27459 0.34227 Eigenvalues --- 0.47688 0.47688 0.48286 RFO step: Lambda=-6.14347875D-03 EMin= 3.04940697D-02 Quartic linear search produced a step of -0.28572. Iteration 1 RMS(Cart)= 0.06325727 RMS(Int)= 0.00172253 Iteration 2 RMS(Cart)= 0.00157390 RMS(Int)= 0.00034323 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00034323 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034323 ClnCor: largest displacement from symmetrization is 9.73D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36215 -0.01572 -0.02628 -0.03205 -0.05834 2.30381 R2 2.36215 -0.01572 -0.02628 -0.03205 -0.05834 2.30381 R3 3.09443 -0.00256 -0.10463 0.06818 -0.03645 3.05798 R4 2.36215 -0.01572 -0.02628 -0.03205 -0.05834 2.30381 R5 1.95345 -0.00769 -0.01102 -0.00507 -0.01609 1.93736 R6 1.95345 -0.00769 -0.01102 -0.00507 -0.01609 1.93736 R7 1.95345 -0.00769 -0.01102 -0.00507 -0.01609 1.93736 A1 1.92642 0.00766 -0.00889 0.03966 0.03027 1.95669 A2 1.89457 -0.00794 0.00890 -0.04108 -0.03261 1.86196 A3 1.92642 0.00766 -0.00889 0.03966 0.03027 1.95669 A4 1.89457 -0.00794 0.00890 -0.04108 -0.03261 1.86196 A5 1.92642 0.00766 -0.00889 0.03966 0.03027 1.95669 A6 1.89457 -0.00794 0.00890 -0.04108 -0.03261 1.86196 A7 2.03648 -0.00941 -0.02568 -0.03676 -0.06305 1.97343 A8 2.03648 -0.00941 -0.02568 -0.03676 -0.06305 1.97343 A9 2.03648 -0.00941 -0.02568 -0.03676 -0.06305 1.97343 A10 1.76966 0.01156 0.02962 0.04514 0.07421 1.84387 A11 1.76966 0.01156 0.02962 0.04514 0.07421 1.84387 A12 1.76966 0.01156 0.02962 0.04514 0.07421 1.84387 D1 -0.66717 -0.00046 0.03782 0.01553 0.05336 -0.61382 D2 1.42722 -0.00046 0.03782 0.01553 0.05336 1.48058 D3 -2.76157 -0.00046 0.03782 0.01553 0.05336 -2.70821 D4 1.42722 -0.00046 0.03782 0.01553 0.05336 1.48058 D5 -2.76157 -0.00046 0.03782 0.01553 0.05336 -2.70821 D6 -0.66717 -0.00046 0.03782 0.01553 0.05336 -0.61382 D7 -2.76157 -0.00046 0.03782 0.01553 0.05336 -2.70821 D8 -0.66717 -0.00046 0.03782 0.01553 0.05336 -0.61382 D9 1.42722 -0.00046 0.03782 0.01553 0.05336 1.48058 Item Value Threshold Converged? Maximum Force 0.015724 0.000015 NO RMS Force 0.008366 0.000010 NO Maximum Displacement 0.125804 0.000060 NO RMS Displacement 0.063898 0.000040 NO Predicted change in Energy=-3.767926D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.913234 2 1 0 -1.165072 0.079942 -1.263207 3 1 0 0.651768 0.969011 -1.263207 4 7 0 0.000000 0.000000 0.704982 5 1 0 -0.732042 0.594797 1.106698 6 1 0 -0.149088 -0.931365 1.106698 7 1 0 0.881130 0.336569 1.106698 8 1 0 0.513304 -1.048953 -1.263207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.219124 0.000000 3 H 1.219124 2.022709 0.000000 4 N 1.618216 2.288569 2.288569 0.000000 5 H 2.229303 2.463542 2.769731 1.025204 0.000000 6 H 2.229303 2.769731 3.141536 1.025204 1.633709 7 H 2.229303 3.141536 2.463542 1.025204 1.633709 8 H 1.219124 2.022709 2.022709 2.288569 3.141536 6 7 8 6 H 0.000000 7 H 1.633709 0.000000 8 H 2.463542 2.769731 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.907633 2 1 0 0.079942 1.165072 -1.257605 3 1 0 0.969011 -0.651768 -1.257605 4 7 0 0.000000 0.000000 0.710583 5 1 0 0.594797 0.732042 1.112299 6 1 0 -0.931365 0.149088 1.112299 7 1 0 0.336569 -0.881130 1.112299 8 1 0 -1.048953 -0.513304 -1.257605 --------------------------------------------------------------------- Rotational constants (GHZ): 74.1758538 18.0095882 18.0095882 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.6917727922 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 8.32D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\nh3bh3_opt_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000009 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (A) (E) (E) (E) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2221457371 A.U. after 11 cycles NFock= 11 Conv=0.33D-09 -V/T= 2.0106 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 0.000000005 -0.000000006 -0.019381169 2 1 0.002678554 -0.001003580 0.003078584 3 1 -0.002208396 -0.001817905 0.003078577 4 7 -0.000000010 0.000000005 0.024176283 5 1 0.002464925 -0.000697905 -0.004676952 6 1 -0.000628059 0.002483641 -0.004676952 7 1 -0.001836864 -0.001785736 -0.004676946 8 1 -0.000470156 0.002821486 0.003078576 ------------------------------------------------------------------- Cartesian Forces: Max 0.024176283 RMS 0.006765141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010145433 RMS 0.003215527 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 2 3 4 DE= -5.43D-03 DEPred=-3.77D-03 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 1.4270D+00 8.0679D-01 Trust test= 1.44D+00 RLast= 2.69D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02797 0.07353 0.07353 0.08282 0.08282 Eigenvalues --- 0.12841 0.14398 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25914 0.26185 0.26185 0.32746 Eigenvalues --- 0.47021 0.47688 0.47688 RFO step: Lambda=-1.19046536D-03 EMin= 2.79700489D-02 Quartic linear search produced a step of 0.25949. Iteration 1 RMS(Cart)= 0.01640425 RMS(Int)= 0.00052303 Iteration 2 RMS(Cart)= 0.00035647 RMS(Int)= 0.00040193 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00040193 ClnCor: largest displacement from symmetrization is 3.61D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30381 -0.00351 -0.01514 0.00033 -0.01480 2.28901 R2 2.30381 -0.00351 -0.01514 0.00033 -0.01480 2.28901 R3 3.05798 0.01015 -0.00946 0.05855 0.04909 3.10707 R4 2.30381 -0.00351 -0.01514 0.00033 -0.01480 2.28901 R5 1.93736 -0.00400 -0.00418 -0.00530 -0.00948 1.92788 R6 1.93736 -0.00400 -0.00418 -0.00530 -0.00948 1.92788 R7 1.93736 -0.00400 -0.00418 -0.00530 -0.00948 1.92788 A1 1.95669 0.00247 0.00786 0.01489 0.02209 1.97878 A2 1.86196 -0.00278 -0.00846 -0.01672 -0.02572 1.83625 A3 1.95669 0.00247 0.00786 0.01489 0.02209 1.97878 A4 1.86196 -0.00278 -0.00846 -0.01672 -0.02572 1.83625 A5 1.95669 0.00247 0.00786 0.01489 0.02209 1.97878 A6 1.86196 -0.00278 -0.00846 -0.01672 -0.02572 1.83625 A7 1.97343 -0.00290 -0.01636 -0.00547 -0.02249 1.95093 A8 1.97343 -0.00290 -0.01636 -0.00547 -0.02249 1.95093 A9 1.97343 -0.00290 -0.01636 -0.00547 -0.02249 1.95093 A10 1.84387 0.00325 0.01926 0.00615 0.02480 1.86867 A11 1.84387 0.00325 0.01926 0.00615 0.02480 1.86867 A12 1.84387 0.00325 0.01926 0.00615 0.02480 1.86867 D1 -0.61382 -0.00060 0.01385 -0.03023 -0.01639 -0.63021 D2 1.48058 -0.00060 0.01385 -0.03023 -0.01639 1.46419 D3 -2.70821 -0.00060 0.01385 -0.03023 -0.01639 -2.72460 D4 1.48058 -0.00060 0.01385 -0.03023 -0.01639 1.46419 D5 -2.70821 -0.00060 0.01385 -0.03023 -0.01639 -2.72460 D6 -0.61382 -0.00060 0.01385 -0.03023 -0.01639 -0.63021 D7 -2.70821 -0.00060 0.01385 -0.03023 -0.01639 -2.72460 D8 -0.61382 -0.00060 0.01385 -0.03023 -0.01639 -0.63021 D9 1.48058 -0.00060 0.01385 -0.03023 -0.01639 1.46419 Item Value Threshold Converged? Maximum Force 0.010145 0.000015 NO RMS Force 0.003216 0.000010 NO Maximum Displacement 0.030937 0.000060 NO RMS Displacement 0.016575 0.000040 NO Predicted change in Energy=-8.494061D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.929605 2 1 0 -1.166616 0.072452 -1.247380 3 1 0 0.646054 0.974093 -1.247380 4 7 0 0.000000 0.000000 0.714587 5 1 0 -0.729302 0.604659 1.093126 6 1 0 -0.158999 -0.933923 1.093126 7 1 0 0.888301 0.329264 1.093126 8 1 0 0.520563 -1.046545 -1.247380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.211290 0.000000 3 H 1.211290 2.024532 0.000000 4 N 1.644192 2.283759 2.283759 0.000000 5 H 2.233592 2.439765 2.739717 1.020189 0.000000 6 H 2.233592 2.739717 3.125157 1.020189 1.640878 7 H 2.233592 3.125157 2.439765 1.020189 1.640878 8 H 1.211290 2.024532 2.024532 2.283759 3.125157 6 7 8 6 H 0.000000 7 H 1.640878 0.000000 8 H 2.439765 2.739717 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.923568 2 1 0 0.072452 1.166616 -1.241342 3 1 0 0.974093 -0.646054 -1.241342 4 7 0 0.000000 0.000000 0.720625 5 1 0 0.604659 0.729302 1.099163 6 1 0 -0.933923 0.158999 1.099163 7 1 0 0.329264 -0.888301 1.099163 8 1 0 -1.046545 -0.520563 -1.241342 --------------------------------------------------------------------- Rotational constants (GHZ): 73.8388367 17.8024335 17.8024335 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.6199918787 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 8.25D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\nh3bh3_opt_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (E) (A) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2232822674 A.U. after 10 cycles NFock= 10 Conv=0.35D-09 -V/T= 2.0103 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 0.000000002 0.000000000 -0.007191913 2 1 0.000412405 -0.000812902 0.000155077 3 1 -0.000910178 0.000049300 0.000155067 4 7 -0.000000011 0.000000006 0.010688170 5 1 0.001088282 0.000357310 -0.001320488 6 1 -0.000853580 0.000763824 -0.001320486 7 1 -0.000234704 -0.001121136 -0.001320490 8 1 0.000497784 0.000763598 0.000155063 ------------------------------------------------------------------- Cartesian Forces: Max 0.010688170 RMS 0.002721002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006726706 RMS 0.001432602 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 2 3 4 5 DE= -1.14D-03 DEPred=-8.49D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.4270D+00 3.3627D-01 Trust test= 1.34D+00 RLast= 1.12D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02517 0.07539 0.07539 0.08492 0.08492 Eigenvalues --- 0.10564 0.14679 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25596 0.26185 0.26185 0.31879 Eigenvalues --- 0.47067 0.47688 0.47688 RFO step: Lambda=-2.95034124D-04 EMin= 2.51747074D-02 Quartic linear search produced a step of 0.57204. Iteration 1 RMS(Cart)= 0.01779861 RMS(Int)= 0.00029037 Iteration 2 RMS(Cart)= 0.00021965 RMS(Int)= 0.00018975 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00018975 ClnCor: largest displacement from symmetrization is 3.45D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28901 -0.00049 -0.00847 0.00375 -0.00471 2.28429 R2 2.28901 -0.00049 -0.00847 0.00375 -0.00471 2.28429 R3 3.10707 0.00673 0.02808 0.02482 0.05290 3.15998 R4 2.28901 -0.00049 -0.00847 0.00375 -0.00471 2.28429 R5 1.92788 -0.00106 -0.00542 0.00084 -0.00458 1.92330 R6 1.92788 -0.00106 -0.00542 0.00084 -0.00458 1.92330 R7 1.92788 -0.00106 -0.00542 0.00084 -0.00458 1.92330 A1 1.97878 0.00003 0.01264 -0.00244 0.00980 1.98859 A2 1.83625 -0.00004 -0.01471 0.00295 -0.01207 1.82418 A3 1.97878 0.00003 0.01264 -0.00244 0.00980 1.98859 A4 1.83625 -0.00004 -0.01471 0.00295 -0.01207 1.82418 A5 1.97878 0.00003 0.01264 -0.00244 0.00980 1.98859 A6 1.83625 -0.00004 -0.01471 0.00295 -0.01207 1.82418 A7 1.95093 -0.00089 -0.01287 0.00059 -0.01249 1.93845 A8 1.95093 -0.00089 -0.01287 0.00059 -0.01249 1.93845 A9 1.95093 -0.00089 -0.01287 0.00059 -0.01249 1.93845 A10 1.86867 0.00096 0.01419 -0.00064 0.01335 1.88202 A11 1.86867 0.00096 0.01419 -0.00064 0.01335 1.88202 A12 1.86867 0.00096 0.01419 -0.00064 0.01335 1.88202 D1 -0.63021 -0.00058 -0.00937 -0.02628 -0.03566 -0.66586 D2 1.46419 -0.00058 -0.00937 -0.02628 -0.03566 1.42853 D3 -2.72460 -0.00058 -0.00937 -0.02628 -0.03566 -2.76026 D4 1.46419 -0.00058 -0.00937 -0.02628 -0.03566 1.42853 D5 -2.72460 -0.00058 -0.00937 -0.02628 -0.03566 -2.76026 D6 -0.63021 -0.00058 -0.00937 -0.02628 -0.03566 -0.66586 D7 -2.72460 -0.00058 -0.00937 -0.02628 -0.03566 -2.76026 D8 -0.63021 -0.00058 -0.00937 -0.02628 -0.03566 -0.66586 D9 1.46419 -0.00058 -0.00937 -0.02628 -0.03566 1.42853 Item Value Threshold Converged? Maximum Force 0.006727 0.000015 NO RMS Force 0.001433 0.000010 NO Maximum Displacement 0.038739 0.000060 NO RMS Displacement 0.017807 0.000040 NO Predicted change in Energy=-3.164491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.944362 2 1 0 -1.168858 0.056003 -1.247381 3 1 0 0.632929 0.984260 -1.247381 4 7 0 0.000000 0.000000 0.727825 5 1 0 -0.717938 0.621770 1.093634 6 1 0 -0.179499 -0.932638 1.093634 7 1 0 0.897437 0.310868 1.093634 8 1 0 0.535929 -1.040262 -1.247381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.208795 0.000000 3 H 1.208795 2.026844 0.000000 4 N 1.672187 2.295823 2.295823 0.000000 5 H 2.248435 2.450259 2.727011 1.017767 0.000000 6 H 2.248435 2.727011 3.132871 1.017767 1.645022 7 H 2.248435 3.132871 2.450259 1.017767 1.645022 8 H 1.208795 2.026844 2.026844 2.295823 3.132871 6 7 8 6 H 0.000000 7 H 1.645022 0.000000 8 H 2.450259 2.727011 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.939458 2 1 0 0.056003 1.168858 -1.242476 3 1 0 0.984260 -0.632929 -1.242476 4 7 0 0.000000 0.000000 0.732729 5 1 0 0.621770 0.717938 1.098538 6 1 0 -0.932638 0.179499 1.098538 7 1 0 0.310868 -0.897437 1.098538 8 1 0 -1.040262 -0.535929 -1.242476 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5897642 17.4412642 17.4412642 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4171566552 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 8.38D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\nh3bh3_opt_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2236913189 A.U. after 10 cycles NFock= 10 Conv=0.32D-09 -V/T= 2.0103 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 -0.000000003 0.000000003 0.000118504 2 1 -0.000207319 -0.000689279 -0.000481869 3 1 -0.000493252 0.000524181 -0.000481876 4 7 -0.000000004 0.000000006 0.000940136 5 1 0.000364891 0.000822689 0.000128995 6 1 -0.000894915 -0.000095344 0.000128998 7 1 0.000530020 -0.000727350 0.000128990 8 1 0.000700581 0.000165094 -0.000481878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940136 RMS 0.000484275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001327120 RMS 0.000476949 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -4.09D-04 DEPred=-3.16D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 1.4270D+00 3.8064D-01 Trust test= 1.29D+00 RLast= 1.27D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01505 0.07643 0.07643 0.08588 0.08588 Eigenvalues --- 0.12310 0.15423 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25868 0.26185 0.26185 0.29053 Eigenvalues --- 0.47688 0.47688 0.47711 RFO step: Lambda=-1.24088687D-04 EMin= 1.50495307D-02 Quartic linear search produced a step of 0.46709. Iteration 1 RMS(Cart)= 0.01811724 RMS(Int)= 0.00017482 Iteration 2 RMS(Cart)= 0.00017551 RMS(Int)= 0.00003071 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003071 ClnCor: largest displacement from symmetrization is 1.67D-07 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28429 0.00029 -0.00220 0.00247 0.00026 2.28456 R2 2.28429 0.00029 -0.00220 0.00247 0.00026 2.28456 R3 3.15998 0.00133 0.02471 0.00451 0.02922 3.18919 R4 2.28429 0.00029 -0.00220 0.00247 0.00026 2.28456 R5 1.92330 0.00029 -0.00214 0.00153 -0.00061 1.92269 R6 1.92330 0.00029 -0.00214 0.00153 -0.00061 1.92269 R7 1.92330 0.00029 -0.00214 0.00153 -0.00061 1.92269 A1 1.98859 -0.00047 0.00458 -0.00241 0.00211 1.99070 A2 1.82418 0.00059 -0.00564 0.00302 -0.00266 1.82151 A3 1.98859 -0.00047 0.00458 -0.00241 0.00211 1.99070 A4 1.82418 0.00059 -0.00564 0.00302 -0.00266 1.82151 A5 1.98859 -0.00047 0.00458 -0.00241 0.00211 1.99070 A6 1.82418 0.00059 -0.00564 0.00302 -0.00266 1.82151 A7 1.93845 0.00002 -0.00583 0.00273 -0.00315 1.93530 A8 1.93845 0.00002 -0.00583 0.00273 -0.00315 1.93530 A9 1.93845 0.00002 -0.00583 0.00273 -0.00315 1.93530 A10 1.88202 -0.00002 0.00624 -0.00288 0.00332 1.88534 A11 1.88202 -0.00002 0.00624 -0.00288 0.00332 1.88534 A12 1.88202 -0.00002 0.00624 -0.00288 0.00332 1.88534 D1 -0.66586 -0.00051 -0.01665 -0.02106 -0.03771 -0.70357 D2 1.42853 -0.00051 -0.01665 -0.02106 -0.03771 1.39082 D3 -2.76026 -0.00051 -0.01665 -0.02106 -0.03771 -2.79797 D4 1.42853 -0.00051 -0.01665 -0.02106 -0.03771 1.39082 D5 -2.76026 -0.00051 -0.01665 -0.02106 -0.03771 -2.79797 D6 -0.66586 -0.00051 -0.01665 -0.02106 -0.03771 -0.70357 D7 -2.76026 -0.00051 -0.01665 -0.02106 -0.03771 -2.79797 D8 -0.66586 -0.00051 -0.01665 -0.02106 -0.03771 -0.70357 D9 1.42853 -0.00051 -0.01665 -0.02106 -0.03771 1.39082 Item Value Threshold Converged? Maximum Force 0.001327 0.000015 NO RMS Force 0.000477 0.000010 NO Maximum Displacement 0.040311 0.000060 NO RMS Displacement 0.018123 0.000040 NO Predicted change in Energy=-9.489279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.952084 2 1 0 -1.170503 0.038522 -1.252020 3 1 0 0.618612 0.994425 -1.252020 4 7 0 0.000000 0.000000 0.735564 5 1 0 -0.704246 0.638496 1.098267 6 1 0 -0.200831 -0.929143 1.098267 7 1 0 0.905077 0.290647 1.098267 8 1 0 0.551891 -1.032946 -1.252020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.208935 0.000000 3 H 1.208935 2.028468 0.000000 4 N 1.687648 2.306957 2.306957 0.000000 5 H 2.259995 2.470063 2.720383 1.017444 0.000000 6 H 2.259995 2.720383 3.145703 1.017444 1.646487 7 H 2.259995 3.145703 2.470063 1.017444 1.646487 8 H 1.208935 2.028468 2.028468 2.306957 3.145703 6 7 8 6 H 0.000000 7 H 1.646487 0.000000 8 H 2.470063 2.720383 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.948044 2 1 0 0.038522 1.170503 -1.247979 3 1 0 0.994425 -0.618612 -1.247979 4 7 0 0.000000 0.000000 0.739605 5 1 0 0.638496 0.704246 1.102307 6 1 0 -0.929143 0.200831 1.102307 7 1 0 0.290647 -0.905077 1.102307 8 1 0 -1.032946 -0.551891 -1.247979 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4667863 17.2082779 17.2082779 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2696401936 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 8.52D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\nh3bh3_opt_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2238375130 A.U. after 10 cycles NFock= 10 Conv=0.22D-09 -V/T= 2.0104 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 -0.000000004 0.000000003 0.002638280 2 1 -0.000040113 -0.000621533 -0.000192111 3 1 -0.000518188 0.000345500 -0.000192115 4 7 0.000000001 0.000000004 -0.002894726 5 1 0.000293645 0.000769344 0.000277596 6 1 -0.000813094 -0.000130374 0.000277600 7 1 0.000519445 -0.000638975 0.000277592 8 1 0.000558309 0.000276031 -0.000192115 ------------------------------------------------------------------- Cartesian Forces: Max 0.002894726 RMS 0.000886940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002061939 RMS 0.000501185 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.46D-04 DEPred=-9.49D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 1.4270D+00 3.5179D-01 Trust test= 1.54D+00 RLast= 1.17D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00628 0.07670 0.07670 0.08609 0.08609 Eigenvalues --- 0.12034 0.15608 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25634 0.26185 0.26185 0.39177 Eigenvalues --- 0.47688 0.47688 0.47999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.24725819D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.76550 -0.76550 Iteration 1 RMS(Cart)= 0.02278772 RMS(Int)= 0.00028424 Iteration 2 RMS(Cart)= 0.00029148 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000301 ClnCor: largest displacement from symmetrization is 1.33D-07 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28456 0.00007 0.00020 0.00037 0.00058 2.28513 R2 2.28456 0.00007 0.00020 0.00037 0.00058 2.28513 R3 3.18919 -0.00206 0.02237 -0.00310 0.01926 3.20846 R4 2.28456 0.00007 0.00020 0.00037 0.00058 2.28513 R5 1.92269 0.00038 -0.00047 0.00058 0.00011 1.92280 R6 1.92269 0.00038 -0.00047 0.00058 0.00011 1.92280 R7 1.92269 0.00038 -0.00047 0.00058 0.00011 1.92280 A1 1.99070 -0.00020 0.00162 -0.00066 0.00095 1.99165 A2 1.82151 0.00026 -0.00204 0.00084 -0.00121 1.82031 A3 1.99070 -0.00020 0.00162 -0.00066 0.00095 1.99165 A4 1.82151 0.00026 -0.00204 0.00084 -0.00121 1.82031 A5 1.99070 -0.00020 0.00162 -0.00066 0.00095 1.99165 A6 1.82151 0.00026 -0.00204 0.00084 -0.00121 1.82031 A7 1.93530 0.00014 -0.00241 0.00139 -0.00102 1.93427 A8 1.93530 0.00014 -0.00241 0.00139 -0.00102 1.93427 A9 1.93530 0.00014 -0.00241 0.00139 -0.00102 1.93427 A10 1.88534 -0.00015 0.00254 -0.00146 0.00107 1.88641 A11 1.88534 -0.00015 0.00254 -0.00146 0.00107 1.88641 A12 1.88534 -0.00015 0.00254 -0.00146 0.00107 1.88641 D1 -0.70357 -0.00046 -0.02887 -0.02013 -0.04900 -0.75257 D2 1.39082 -0.00046 -0.02887 -0.02013 -0.04900 1.34182 D3 -2.79797 -0.00046 -0.02887 -0.02013 -0.04900 -2.84697 D4 1.39082 -0.00046 -0.02887 -0.02013 -0.04900 1.34182 D5 -2.79797 -0.00046 -0.02887 -0.02013 -0.04900 -2.84697 D6 -0.70357 -0.00046 -0.02887 -0.02013 -0.04900 -0.75257 D7 -2.79797 -0.00046 -0.02887 -0.02013 -0.04900 -2.84697 D8 -0.70357 -0.00046 -0.02887 -0.02013 -0.04900 -0.75257 D9 1.39082 -0.00046 -0.02887 -0.02013 -0.04900 1.34182 Item Value Threshold Converged? Maximum Force 0.002062 0.000015 NO RMS Force 0.000501 0.000010 NO Maximum Displacement 0.051885 0.000060 NO RMS Displacement 0.022792 0.000040 NO Predicted change in Energy=-8.035446D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.957325 2 1 0 -1.171688 0.015744 -1.255922 3 1 0 0.599478 1.006840 -1.255922 4 7 0 0.000000 0.000000 0.740516 5 1 0 -0.685387 0.659312 1.102266 6 1 0 -0.228287 -0.923218 1.102266 7 1 0 0.913674 0.263906 1.102266 8 1 0 0.572210 -1.022583 -1.255922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209240 0.000000 3 H 1.209240 2.029606 0.000000 4 N 1.697841 2.314923 2.314923 0.000000 5 H 2.268560 2.492332 2.707897 1.017502 0.000000 6 H 2.268560 2.707897 3.157748 1.017502 1.647223 7 H 2.268560 3.157748 2.492332 1.017502 1.647223 8 H 1.209240 2.029606 2.029606 2.314923 3.157748 6 7 8 6 H 0.000000 7 H 1.647223 0.000000 8 H 2.492332 2.707897 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.953771 2 1 0 0.015744 1.171688 -1.252368 3 1 0 1.006840 -0.599478 -1.252368 4 7 0 0.000000 0.000000 0.744071 5 1 0 0.659312 0.685387 1.105820 6 1 0 -0.923218 0.228287 1.105820 7 1 0 0.263906 -0.913674 1.105820 8 1 0 -1.022583 -0.572210 -1.252368 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3910894 17.0499210 17.0499210 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1657969466 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 8.62D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\nh3bh3_opt_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2239628439 A.U. after 10 cycles NFock= 10 Conv=0.20D-09 -V/T= 2.0106 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 -0.000000005 0.000000001 0.004083781 2 1 0.000136061 -0.000541430 0.000112024 3 1 -0.000536911 0.000152876 0.000112021 4 7 0.000000004 0.000000001 -0.005041353 5 1 0.000303432 0.000630759 0.000207168 6 1 -0.000697971 -0.000052603 0.000207171 7 1 0.000394534 -0.000578159 0.000207164 8 1 0.000400856 0.000388554 0.000112023 ------------------------------------------------------------------- Cartesian Forces: Max 0.005041353 RMS 0.001364179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004419849 RMS 0.000874248 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.25D-04 DEPred=-8.04D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.4270D+00 4.4493D-01 Trust test= 1.56D+00 RLast= 1.48D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00272 0.07678 0.07678 0.08619 0.08619 Eigenvalues --- 0.10460 0.14969 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25598 0.26185 0.26185 0.47046 Eigenvalues --- 0.47688 0.47688 0.58554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.09367416D-05. DidBck=F Rises=F RFO-DIIS coefs: 6.07448 -8.08066 3.00618 Iteration 1 RMS(Cart)= 0.07274963 RMS(Int)= 0.00299474 Iteration 2 RMS(Cart)= 0.00307274 RMS(Int)= 0.00001498 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00001453 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001453 ClnCor: largest displacement from symmetrization is 1.81D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28513 -0.00017 0.00213 -0.00132 0.00081 2.28594 R2 2.28513 -0.00017 0.00213 -0.00132 0.00081 2.28594 R3 3.20846 -0.00442 0.00991 -0.00276 0.00715 3.21561 R4 2.28513 -0.00017 0.00213 -0.00132 0.00081 2.28594 R5 1.92280 0.00028 0.00239 -0.00135 0.00103 1.92383 R6 1.92280 0.00028 0.00239 -0.00135 0.00103 1.92383 R7 1.92280 0.00028 0.00239 -0.00135 0.00103 1.92383 A1 1.99165 0.00008 -0.00152 0.00208 0.00058 1.99223 A2 1.82031 -0.00010 0.00188 -0.00264 -0.00074 1.81957 A3 1.99165 0.00008 -0.00152 0.00208 0.00058 1.99223 A4 1.82031 -0.00010 0.00188 -0.00264 -0.00074 1.81957 A5 1.99165 0.00008 -0.00152 0.00208 0.00058 1.99223 A6 1.82031 -0.00010 0.00188 -0.00264 -0.00074 1.81957 A7 1.93427 0.00011 0.00427 -0.00315 0.00114 1.93542 A8 1.93427 0.00011 0.00427 -0.00315 0.00114 1.93542 A9 1.93427 0.00011 0.00427 -0.00315 0.00114 1.93542 A10 1.88641 -0.00011 -0.00452 0.00330 -0.00120 1.88521 A11 1.88641 -0.00011 -0.00452 0.00330 -0.00120 1.88521 A12 1.88641 -0.00011 -0.00452 0.00330 -0.00120 1.88521 D1 -0.75257 -0.00040 -0.13529 -0.02391 -0.15920 -0.91177 D2 1.34182 -0.00040 -0.13529 -0.02391 -0.15920 1.18262 D3 -2.84697 -0.00040 -0.13529 -0.02391 -0.15920 -3.00617 D4 1.34182 -0.00040 -0.13529 -0.02391 -0.15920 1.18262 D5 -2.84697 -0.00040 -0.13529 -0.02391 -0.15920 -3.00617 D6 -0.75257 -0.00040 -0.13529 -0.02391 -0.15920 -0.91177 D7 -2.84697 -0.00040 -0.13529 -0.02391 -0.15920 -3.00617 D8 -0.75257 -0.00040 -0.13529 -0.02391 -0.15920 -0.91177 D9 1.34182 -0.00040 -0.13529 -0.02391 -0.15920 1.18262 Item Value Threshold Converged? Maximum Force 0.004420 0.000015 NO RMS Force 0.000874 0.000010 NO Maximum Displacement 0.167639 0.000060 NO RMS Displacement 0.072738 0.000040 NO Predicted change in Energy=-1.745823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.959985 2 1 0 -1.170976 -0.058403 -1.257818 3 1 0 0.534910 1.043296 -1.257818 4 7 0 0.000000 0.000000 0.741641 5 1 0 -0.619147 0.722001 1.104674 6 1 0 -0.315698 -0.897197 1.104674 7 1 0 0.934845 0.175196 1.104674 8 1 0 0.636066 -0.984893 -1.257818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209669 0.000000 3 H 1.209669 2.030710 0.000000 4 N 1.701626 2.317851 2.317851 0.000000 5 H 2.273201 2.548512 2.648857 1.018048 0.000000 6 H 2.273201 2.648857 3.173392 1.018048 1.647388 7 H 2.273201 3.173392 2.548512 1.018048 1.647388 8 H 1.209669 2.030710 2.030710 2.317851 3.173392 6 7 8 6 H 0.000000 7 H 1.647388 0.000000 8 H 2.548512 2.648857 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.956214 2 1 0 -0.058403 1.170976 -1.254048 3 1 0 1.043296 -0.534910 -1.254048 4 7 0 0.000000 0.000000 0.745412 5 1 0 0.722001 0.619147 1.108444 6 1 0 -0.897197 0.315698 1.108444 7 1 0 0.175196 -0.934845 1.108444 8 1 0 -0.984893 -0.636066 -1.254048 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3371307 16.9857405 16.9857405 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1161673148 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 8.68D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\nh3bh3_opt_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000050 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2243618426 A.U. after 10 cycles NFock= 10 Conv=0.33D-09 -V/T= 2.0107 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 -0.000000005 -0.000000002 0.004977742 2 1 0.000296234 -0.000256784 0.000375640 3 1 -0.000370504 -0.000128153 0.000375638 4 7 0.000000000 -0.000000002 -0.005778756 5 1 0.000244760 0.000228140 -0.000108634 6 1 -0.000319956 0.000097900 -0.000108635 7 1 0.000075196 -0.000326040 -0.000108638 8 1 0.000074274 0.000384942 0.000375642 ------------------------------------------------------------------- Cartesian Forces: Max 0.005778756 RMS 0.001573579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006104663 RMS 0.001179201 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.99D-04 DEPred=-1.75D-04 R= 2.29D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 1.4270D+00 1.4330D+00 Trust test= 2.29D+00 RLast= 4.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00125 0.07669 0.07669 0.08624 0.08624 Eigenvalues --- 0.09163 0.14385 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25432 0.26185 0.26185 0.31664 Eigenvalues --- 0.47141 0.47688 0.47688 RFO step: Lambda=-2.25181386D-04 EMin= 1.24699846D-03 Quartic linear search produced a step of 0.65412. Iteration 1 RMS(Cart)= 0.05783272 RMS(Int)= 0.00187920 Iteration 2 RMS(Cart)= 0.00192972 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000356 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000356 ClnCor: largest displacement from symmetrization is 1.05D-07 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28594 -0.00037 0.00053 0.00007 0.00060 2.28654 R2 2.28594 -0.00037 0.00053 0.00007 0.00060 2.28654 R3 3.21561 -0.00610 0.00468 -0.03210 -0.02742 3.18818 R4 2.28594 -0.00037 0.00053 0.00007 0.00060 2.28654 R5 1.92383 -0.00003 0.00067 0.00038 0.00106 1.92489 R6 1.92383 -0.00003 0.00067 0.00038 0.00106 1.92489 R7 1.92383 -0.00003 0.00067 0.00038 0.00106 1.92489 A1 1.99223 0.00033 0.00038 -0.00275 -0.00238 1.98985 A2 1.81957 -0.00042 -0.00048 0.00351 0.00302 1.82258 A3 1.99223 0.00033 0.00038 -0.00275 -0.00238 1.98985 A4 1.81957 -0.00042 -0.00048 0.00351 0.00302 1.82258 A5 1.99223 0.00033 0.00038 -0.00275 -0.00238 1.98985 A6 1.81957 -0.00042 -0.00048 0.00351 0.00302 1.82258 A7 1.93542 -0.00010 0.00075 0.00176 0.00250 1.93792 A8 1.93542 -0.00010 0.00075 0.00176 0.00250 1.93792 A9 1.93542 -0.00010 0.00075 0.00176 0.00250 1.93792 A10 1.88521 0.00010 -0.00079 -0.00185 -0.00264 1.88257 A11 1.88521 0.00010 -0.00079 -0.00185 -0.00264 1.88257 A12 1.88521 0.00010 -0.00079 -0.00185 -0.00264 1.88257 D1 -0.91177 -0.00020 -0.10414 -0.02193 -0.12607 -1.03784 D2 1.18262 -0.00020 -0.10414 -0.02193 -0.12607 1.05655 D3 -3.00617 -0.00020 -0.10414 -0.02193 -0.12607 -3.13224 D4 1.18262 -0.00020 -0.10414 -0.02193 -0.12607 1.05655 D5 -3.00617 -0.00020 -0.10414 -0.02193 -0.12607 -3.13224 D6 -0.91177 -0.00020 -0.10414 -0.02193 -0.12607 -1.03784 D7 -3.00617 -0.00020 -0.10414 -0.02193 -0.12607 -3.13224 D8 -0.91177 -0.00020 -0.10414 -0.02193 -0.12607 -1.03784 D9 1.18262 -0.00020 -0.10414 -0.02193 -0.12607 1.05655 Item Value Threshold Converged? Maximum Force 0.006105 0.000015 NO RMS Force 0.001179 0.000010 NO Maximum Displacement 0.135163 0.000060 NO RMS Displacement 0.057809 0.000040 NO Predicted change in Energy=-2.152459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.952340 2 1 0 -1.165990 -0.116880 -1.253791 3 1 0 0.481774 1.068217 -1.253791 4 7 0 0.000000 0.000000 0.734775 5 1 0 -0.562312 0.766611 1.100386 6 1 0 -0.382749 -0.870282 1.100386 7 1 0 0.945061 0.103671 1.100386 8 1 0 0.684216 -0.951337 -1.253791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209986 0.000000 3 H 1.209986 2.029675 0.000000 4 N 1.687115 2.308157 2.308157 0.000000 5 H 2.262205 2.585949 2.592919 1.018607 0.000000 6 H 2.262205 2.592919 3.169752 1.018607 1.646713 7 H 2.262205 3.169752 2.585949 1.018607 1.646713 8 H 1.209986 2.029675 2.029675 2.308157 3.169752 6 7 8 6 H 0.000000 7 H 1.646713 0.000000 8 H 2.585949 2.592919 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.947979 2 1 0 -0.116880 1.165990 -1.249430 3 1 0 1.068217 -0.481774 -1.249430 4 7 0 0.000000 0.000000 0.739135 5 1 0 0.766611 0.562312 1.104747 6 1 0 -0.870282 0.382749 1.104747 7 1 0 0.103671 -0.945061 1.104747 8 1 0 -0.951337 -0.684216 -1.249430 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4060959 17.1972014 17.1972014 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2444650721 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 8.57D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\nh3bh3_opt_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000025 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2246170112 A.U. after 10 cycles NFock= 10 Conv=0.34D-09 -V/T= 2.0106 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 -0.000000003 0.000000000 0.002947384 2 1 0.000254754 0.000005293 0.000329255 3 1 -0.000122797 -0.000223263 0.000329252 4 7 -0.000000001 -0.000000002 -0.003005357 5 1 0.000107703 -0.000104718 -0.000309925 6 1 0.000036842 0.000145634 -0.000309928 7 1 -0.000144546 -0.000040914 -0.000309932 8 1 -0.000131952 0.000217969 0.000329252 ------------------------------------------------------------------- Cartesian Forces: Max 0.003005357 RMS 0.000880225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003935143 RMS 0.000777342 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 Update second derivatives using D2CorX and points 9 10 DE= -2.55D-04 DEPred=-2.15D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 2.4000D+00 1.1380D+00 Trust test= 1.19D+00 RLast= 3.79D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.07648 0.07648 0.07758 0.08601 Eigenvalues --- 0.08601 0.13635 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.23429 0.26185 0.26185 0.26382 Eigenvalues --- 0.47162 0.47688 0.47688 RFO step: Lambda=-7.41114525D-05 EMin= 1.60636198D-03 Quartic linear search produced a step of 0.36906. Iteration 1 RMS(Cart)= 0.01219566 RMS(Int)= 0.00006224 Iteration 2 RMS(Cart)= 0.00006357 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000436 ClnCor: largest displacement from symmetrization is 1.34D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28654 -0.00033 0.00022 -0.00057 -0.00034 2.28620 R2 2.28654 -0.00033 0.00022 -0.00057 -0.00034 2.28620 R3 3.18818 -0.00394 -0.01012 -0.01974 -0.02986 3.15832 R4 2.28654 -0.00033 0.00022 -0.00057 -0.00034 2.28620 R5 1.92489 -0.00025 0.00039 -0.00042 -0.00003 1.92486 R6 1.92489 -0.00025 0.00039 -0.00042 -0.00003 1.92486 R7 1.92489 -0.00025 0.00039 -0.00042 -0.00003 1.92486 A1 1.98985 0.00028 -0.00088 -0.00158 -0.00247 1.98738 A2 1.82258 -0.00036 0.00111 0.00199 0.00310 1.82568 A3 1.98985 0.00028 -0.00088 -0.00158 -0.00247 1.98738 A4 1.82258 -0.00036 0.00111 0.00199 0.00310 1.82568 A5 1.98985 0.00028 -0.00088 -0.00158 -0.00247 1.98738 A6 1.82258 -0.00036 0.00111 0.00199 0.00310 1.82568 A7 1.93792 -0.00021 0.00092 -0.00022 0.00070 1.93862 A8 1.93792 -0.00021 0.00092 -0.00022 0.00070 1.93862 A9 1.93792 -0.00021 0.00092 -0.00022 0.00070 1.93862 A10 1.88257 0.00023 -0.00097 0.00024 -0.00074 1.88184 A11 1.88257 0.00023 -0.00097 0.00024 -0.00074 1.88184 A12 1.88257 0.00023 -0.00097 0.00024 -0.00074 1.88184 D1 -1.03784 -0.00001 -0.04653 0.02393 -0.02260 -1.06044 D2 1.05655 -0.00001 -0.04653 0.02393 -0.02260 1.03395 D3 -3.13224 -0.00001 -0.04653 0.02393 -0.02260 3.12835 D4 1.05655 -0.00001 -0.04653 0.02393 -0.02260 1.03395 D5 -3.13224 -0.00001 -0.04653 0.02393 -0.02260 3.12835 D6 -1.03784 -0.00001 -0.04653 0.02393 -0.02260 -1.06044 D7 -3.13224 -0.00001 -0.04653 0.02393 -0.02260 3.12835 D8 -1.03784 -0.00001 -0.04653 0.02393 -0.02260 -1.06044 D9 1.05655 -0.00001 -0.04653 0.02393 -0.02260 1.03395 Item Value Threshold Converged? Maximum Force 0.003935 0.000015 NO RMS Force 0.000777 0.000010 NO Maximum Displacement 0.024395 0.000060 NO RMS Displacement 0.012200 0.000040 NO Predicted change in Energy=-5.843331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.943341 2 1 0 -1.163785 -0.127217 -1.248377 3 1 0 0.471719 1.071475 -1.248377 4 7 0 0.000000 0.000000 0.727972 5 1 0 -0.551660 0.773981 1.094241 6 1 0 -0.394457 -0.864742 1.094241 7 1 0 0.946117 0.090761 1.094241 8 1 0 0.692065 -0.944259 -1.248377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209804 0.000000 3 H 1.209804 2.027742 0.000000 4 N 1.671312 2.297070 2.297070 0.000000 5 H 2.248358 2.583546 2.573648 1.018592 0.000000 6 H 2.248358 2.573648 3.160231 1.018592 1.646247 7 H 2.248358 3.160231 2.583546 1.018592 1.646247 8 H 1.209804 2.027742 2.027742 2.297070 3.160231 6 7 8 6 H 0.000000 7 H 1.646247 0.000000 8 H 2.583546 2.573648 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.938712 2 1 0 -0.127217 1.163785 -1.243748 3 1 0 1.071475 -0.471719 -1.243748 4 7 0 0.000000 0.000000 0.732600 5 1 0 0.773981 0.551660 1.098869 6 1 0 -0.864742 0.394457 1.098869 7 1 0 0.090761 -0.946117 1.098869 8 1 0 -0.944259 -0.692065 -1.243748 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5070536 17.4426643 17.4426643 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4019412862 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 8.43D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\nh3bh3_opt_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2246843051 A.U. after 10 cycles NFock= 10 Conv=0.22D-09 -V/T= 2.0104 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 -0.000000003 0.000000002 0.000463691 2 1 0.000022948 0.000033115 0.000136234 3 1 0.000017204 -0.000036426 0.000136232 4 7 -0.000000002 -0.000000001 -0.000373081 5 1 -0.000010913 -0.000049087 -0.000166433 6 1 0.000047970 0.000015095 -0.000166435 7 1 -0.000037059 0.000033994 -0.000166439 8 1 -0.000040146 0.000003308 0.000136230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463691 RMS 0.000145120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000872388 RMS 0.000194448 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 9 10 11 DE= -6.73D-05 DEPred=-5.84D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.44D-02 DXNew= 2.4000D+00 2.2325D-01 Trust test= 1.15D+00 RLast= 7.44D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.07385 0.07642 0.07642 0.08576 Eigenvalues --- 0.08576 0.12774 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20578 0.26052 0.26185 0.26185 Eigenvalues --- 0.47113 0.47688 0.47688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.70701511D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19063 -0.19063 Iteration 1 RMS(Cart)= 0.00468747 RMS(Int)= 0.00001015 Iteration 2 RMS(Cart)= 0.00001038 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 ClnCor: largest displacement from symmetrization is 7.17D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28620 -0.00006 -0.00007 -0.00010 -0.00017 2.28603 R2 2.28620 -0.00006 -0.00007 -0.00010 -0.00017 2.28603 R3 3.15832 -0.00087 -0.00569 -0.00114 -0.00683 3.15149 R4 2.28620 -0.00006 -0.00007 -0.00010 -0.00017 2.28603 R5 1.92486 -0.00009 -0.00001 -0.00019 -0.00020 1.92466 R6 1.92486 -0.00009 -0.00001 -0.00019 -0.00020 1.92466 R7 1.92486 -0.00009 -0.00001 -0.00019 -0.00020 1.92466 A1 1.98738 0.00014 -0.00047 0.00041 -0.00006 1.98732 A2 1.82568 -0.00017 0.00059 -0.00051 0.00008 1.82576 A3 1.98738 0.00014 -0.00047 0.00041 -0.00006 1.98732 A4 1.82568 -0.00017 0.00059 -0.00051 0.00008 1.82576 A5 1.98738 0.00014 -0.00047 0.00041 -0.00006 1.98732 A6 1.82568 -0.00017 0.00059 -0.00051 0.00008 1.82576 A7 1.93862 -0.00013 0.00013 -0.00079 -0.00066 1.93796 A8 1.93862 -0.00013 0.00013 -0.00079 -0.00066 1.93796 A9 1.93862 -0.00013 0.00013 -0.00079 -0.00066 1.93796 A10 1.88184 0.00014 -0.00014 0.00084 0.00070 1.88253 A11 1.88184 0.00014 -0.00014 0.00084 0.00070 1.88253 A12 1.88184 0.00014 -0.00014 0.00084 0.00070 1.88253 D1 -1.06044 0.00002 -0.00431 0.01353 0.00922 -1.05122 D2 1.03395 0.00002 -0.00431 0.01353 0.00922 1.04318 D3 3.12835 0.00002 -0.00431 0.01353 0.00922 3.13757 D4 1.03395 0.00002 -0.00431 0.01353 0.00922 1.04318 D5 3.12835 0.00002 -0.00431 0.01353 0.00922 3.13757 D6 -1.06044 0.00002 -0.00431 0.01353 0.00922 -1.05122 D7 3.12835 0.00002 -0.00431 0.01353 0.00922 3.13757 D8 -1.06044 0.00002 -0.00431 0.01353 0.00922 -1.05122 D9 1.03395 0.00002 -0.00431 0.01353 0.00922 1.04318 Item Value Threshold Converged? Maximum Force 0.000872 0.000015 NO RMS Force 0.000194 0.000010 NO Maximum Displacement 0.009960 0.000060 NO RMS Displacement 0.004688 0.000040 NO Predicted change in Energy=-4.189484D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.941258 2 1 0 -1.164133 -0.122941 -1.246364 3 1 0 0.475597 1.069639 -1.246364 4 7 0 0.000000 0.000000 0.726441 5 1 0 -0.556037 0.771020 1.092044 6 1 0 -0.389704 -0.867052 1.092044 7 1 0 0.945741 0.096032 1.092044 8 1 0 0.688536 -0.946698 -1.246364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209715 0.000000 3 H 1.209715 2.027550 0.000000 4 N 1.667699 2.293966 2.293966 0.000000 5 H 2.244542 2.576257 2.573246 1.018487 0.000000 6 H 2.244542 2.573246 3.157162 1.018487 1.646496 7 H 2.244542 3.157162 2.576257 1.018487 1.646496 8 H 1.209715 2.027550 2.027550 2.293966 3.157162 6 7 8 6 H 0.000000 7 H 1.646496 0.000000 8 H 2.576257 2.573246 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.936582 2 1 0 -0.122941 1.164133 -1.241688 3 1 0 1.069639 -0.475597 -1.241688 4 7 0 0.000000 0.000000 0.731117 5 1 0 0.771020 0.556037 1.096720 6 1 0 -0.867052 0.389704 1.096720 7 1 0 0.096032 -0.945741 1.096720 8 1 0 -0.946698 -0.688536 -1.241688 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5065945 17.5055163 17.5055163 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4423626687 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\nh3bh3_opt_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246889246 A.U. after 8 cycles NFock= 8 Conv=0.48D-09 -V/T= 2.0104 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 -0.000000003 0.000000002 -0.000020430 2 1 -0.000029397 0.000006409 0.000015656 3 1 0.000020248 0.000022260 0.000015653 4 7 -0.000000002 -0.000000001 0.000055330 5 1 -0.000013025 -0.000001695 -0.000027283 6 1 0.000007984 -0.000010430 -0.000027286 7 1 0.000005039 0.000012127 -0.000027290 8 1 0.000009156 -0.000028670 0.000015651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055330 RMS 0.000020085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031140 RMS 0.000020420 Search for a local minimum. Step number 12 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 9 10 11 12 DE= -4.62D-06 DEPred=-4.19D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 2.4000D+00 8.5636D-02 Trust test= 1.10D+00 RLast= 2.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.07647 0.07647 0.07833 0.08576 Eigenvalues --- 0.08576 0.12494 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19808 0.26185 0.26185 0.26353 Eigenvalues --- 0.47118 0.47688 0.47688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-3.59005299D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28085 -0.35044 0.06959 Iteration 1 RMS(Cart)= 0.00190920 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 7.96D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28603 0.00002 -0.00002 0.00011 0.00009 2.28612 R2 2.28603 0.00002 -0.00002 0.00011 0.00009 2.28612 R3 3.15149 -0.00003 0.00016 -0.00003 0.00013 3.15163 R4 2.28603 0.00002 -0.00002 0.00011 0.00009 2.28612 R5 1.92466 0.00000 -0.00005 0.00002 -0.00003 1.92463 R6 1.92466 0.00000 -0.00005 0.00002 -0.00003 1.92463 R7 1.92466 0.00000 -0.00005 0.00002 -0.00003 1.92463 A1 1.98732 0.00002 0.00015 0.00001 0.00017 1.98749 A2 1.82576 -0.00003 -0.00019 -0.00002 -0.00021 1.82555 A3 1.98732 0.00002 0.00015 0.00001 0.00017 1.98749 A4 1.82576 -0.00003 -0.00019 -0.00002 -0.00021 1.82555 A5 1.98732 0.00002 0.00015 0.00001 0.00017 1.98749 A6 1.82576 -0.00003 -0.00019 -0.00002 -0.00021 1.82555 A7 1.93796 -0.00003 -0.00023 0.00000 -0.00023 1.93773 A8 1.93796 -0.00003 -0.00023 0.00000 -0.00023 1.93773 A9 1.93796 -0.00003 -0.00023 0.00000 -0.00023 1.93773 A10 1.88253 0.00003 0.00025 0.00000 0.00024 1.88278 A11 1.88253 0.00003 0.00025 0.00000 0.00024 1.88278 A12 1.88253 0.00003 0.00025 0.00000 0.00024 1.88278 D1 -1.05122 0.00001 0.00416 0.00000 0.00416 -1.04706 D2 1.04318 0.00001 0.00416 0.00000 0.00416 1.04734 D3 3.13757 0.00001 0.00416 0.00000 0.00416 -3.14145 D4 1.04318 0.00001 0.00416 0.00000 0.00416 1.04734 D5 3.13757 0.00001 0.00416 0.00000 0.00416 -3.14145 D6 -1.05122 0.00001 0.00416 0.00000 0.00416 -1.04706 D7 3.13757 0.00001 0.00416 0.00000 0.00416 -3.14145 D8 -1.05122 0.00001 0.00416 0.00000 0.00416 -1.04706 D9 1.04318 0.00001 0.00416 0.00000 0.00416 1.04734 Item Value Threshold Converged? Maximum Force 0.000031 0.000015 NO RMS Force 0.000020 0.000010 NO Maximum Displacement 0.004496 0.000060 NO RMS Displacement 0.001909 0.000040 NO Predicted change in Energy=-1.566128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.941297 2 1 0 -1.164444 -0.121027 -1.246168 3 1 0 0.477410 1.068951 -1.246168 4 7 0 0.000000 0.000000 0.726472 5 1 0 -0.558010 0.769680 1.091850 6 1 0 -0.387557 -0.868091 1.091850 7 1 0 0.945568 0.098411 1.091850 8 1 0 0.687034 -0.947925 -1.246168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209762 0.000000 3 H 1.209762 2.027741 0.000000 4 N 1.667768 2.293880 2.293880 0.000000 5 H 2.244431 2.574383 2.574488 1.018472 0.000000 6 H 2.244431 2.574488 3.156997 1.018472 1.646617 7 H 2.244431 3.156997 2.574383 1.018472 1.646617 8 H 1.209762 2.027741 2.027741 2.293880 3.156997 6 7 8 6 H 0.000000 7 H 1.646617 0.000000 8 H 2.574383 2.574488 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.936622 2 1 0 -0.121027 1.164444 -1.241494 3 1 0 1.068951 -0.477410 -1.241494 4 7 0 0.000000 0.000000 0.731146 5 1 0 0.769680 0.558010 1.096524 6 1 0 -0.868091 0.387557 1.096524 7 1 0 0.098411 -0.945568 1.096524 8 1 0 -0.947925 -0.687034 -1.241494 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939345 17.5059640 17.5059640 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4421934251 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\nh3bh3_opt_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890856 A.U. after 7 cycles NFock= 7 Conv=0.63D-09 -V/T= 2.0104 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 -0.000000003 0.000000002 0.000013809 2 1 -0.000002434 -0.000000472 -0.000000526 3 1 0.000000808 0.000002350 -0.000000529 4 7 -0.000000002 -0.000000001 -0.000005468 5 1 0.000000771 -0.000000447 -0.000002249 6 1 0.000000006 0.000000893 -0.000002252 7 1 -0.000000778 -0.000000444 -0.000002256 8 1 0.000001633 -0.000001880 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013809 RMS 0.000003276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012224 RMS 0.000002630 Search for a local minimum. Step number 13 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 9 10 11 12 13 DE= -1.61D-07 DEPred=-1.57D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.25D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00171 0.07593 0.07649 0.07649 0.08577 Eigenvalues --- 0.08577 0.12329 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19615 0.26082 0.26185 0.26185 Eigenvalues --- 0.47123 0.47688 0.47688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-5.37384836D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.09620 -0.12349 0.03855 -0.01126 Iteration 1 RMS(Cart)= 0.00006504 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 7.94D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28612 0.00000 0.00001 0.00000 0.00001 2.28613 R2 2.28612 0.00000 0.00001 0.00000 0.00001 2.28613 R3 3.15163 -0.00001 -0.00014 0.00000 -0.00013 3.15149 R4 2.28612 0.00000 0.00001 0.00000 0.00001 2.28613 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A1 1.98749 0.00000 -0.00001 0.00000 -0.00001 1.98747 A2 1.82555 0.00000 0.00001 0.00000 0.00002 1.82557 A3 1.98749 0.00000 -0.00001 0.00000 -0.00001 1.98747 A4 1.82555 0.00000 0.00001 0.00000 0.00002 1.82557 A5 1.98749 0.00000 -0.00001 0.00000 -0.00001 1.98747 A6 1.82555 0.00000 0.00001 0.00000 0.00002 1.82557 A7 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93772 A8 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93772 A9 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93772 A10 1.88278 0.00000 0.00000 0.00001 0.00001 1.88279 A11 1.88278 0.00000 0.00000 0.00001 0.00001 1.88279 A12 1.88278 0.00000 0.00000 0.00001 0.00001 1.88279 D1 -1.04706 0.00000 -0.00011 -0.00002 -0.00012 -1.04718 D2 1.04734 0.00000 -0.00011 -0.00002 -0.00012 1.04721 D3 -3.14145 0.00000 -0.00011 -0.00002 -0.00012 -3.14158 D4 1.04734 0.00000 -0.00011 -0.00002 -0.00012 1.04721 D5 -3.14145 0.00000 -0.00011 -0.00002 -0.00012 -3.14158 D6 -1.04706 0.00000 -0.00011 -0.00002 -0.00012 -1.04718 D7 -3.14145 0.00000 -0.00011 -0.00002 -0.00012 -3.14158 D8 -1.04706 0.00000 -0.00011 -0.00002 -0.00012 -1.04718 D9 1.04734 0.00000 -0.00011 -0.00002 -0.00012 1.04721 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000134 0.000060 NO RMS Displacement 0.000065 0.000040 NO Predicted change in Energy=-8.753065D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.941250 2 1 0 -1.164439 -0.121084 -1.246143 3 1 0 0.477358 1.068976 -1.246143 4 7 0 0.000000 0.000000 0.726447 5 1 0 -0.557953 0.769723 1.091818 6 1 0 -0.387623 -0.868063 1.091818 7 1 0 0.945576 0.098340 1.091818 8 1 0 0.687082 -0.947892 -1.246143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209769 0.000000 3 H 1.209769 2.027743 0.000000 4 N 1.667697 2.293837 2.293837 0.000000 5 H 2.244360 2.574378 2.574390 1.018470 0.000000 6 H 2.244360 2.574390 3.156957 1.018470 1.646620 7 H 2.244360 3.156957 2.574378 1.018470 1.646620 8 H 1.209769 2.027743 2.027743 2.293837 3.156957 6 7 8 6 H 0.000000 7 H 1.646620 0.000000 8 H 2.574378 2.574390 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.936578 2 1 0 -0.121084 1.164439 -1.241471 3 1 0 1.068976 -0.477358 -1.241471 4 7 0 0.000000 0.000000 0.731119 5 1 0 0.769723 0.557953 1.096490 6 1 0 -0.868063 0.387623 1.096490 7 1 0 0.098340 -0.945576 1.096490 8 1 0 -0.947892 -0.687082 -1.241471 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4937456 17.5070885 17.5070885 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4428754653 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\nh3bh3_opt_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890866 A.U. after 6 cycles NFock= 6 Conv=0.77D-09 -V/T= 2.0104 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 -0.000000003 0.000000002 -0.000001233 2 1 -0.000000493 0.000000022 -0.000000420 3 1 0.000000264 0.000000422 -0.000000424 4 7 -0.000000002 -0.000000001 0.000003490 5 1 0.000000073 -0.000000093 -0.000000326 6 1 0.000000048 0.000000112 -0.000000329 7 1 -0.000000122 -0.000000017 -0.000000333 8 1 0.000000235 -0.000000445 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000000800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002502 RMS 0.000000554 Search for a local minimum. Step number 14 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 9 10 11 12 13 14 DE= -9.29D-10 DEPred=-8.75D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.00D-04 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.07649 0.07649 0.07803 0.08577 Eigenvalues --- 0.08577 0.11752 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20410 0.25579 0.26185 0.26185 Eigenvalues --- 0.46931 0.47688 0.47688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.07967710D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.30673 -0.33152 0.03176 -0.01107 0.00410 Iteration 1 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.94D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R2 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R3 3.15149 0.00000 0.00003 0.00000 0.00003 3.15152 R4 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A1 1.98747 0.00000 0.00000 0.00000 0.00000 1.98748 A2 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A3 1.98747 0.00000 0.00000 0.00000 0.00000 1.98748 A4 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A5 1.98747 0.00000 0.00000 0.00000 0.00000 1.98748 A6 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A8 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A9 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A10 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A11 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A12 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 D1 -1.04718 0.00000 0.00002 0.00000 0.00002 -1.04717 D2 1.04721 0.00000 0.00002 0.00000 0.00002 1.04723 D3 -3.14158 0.00000 0.00002 0.00000 0.00002 -3.14156 D4 1.04721 0.00000 0.00002 0.00000 0.00002 1.04723 D5 -3.14158 0.00000 0.00002 0.00000 0.00002 -3.14156 D6 -1.04718 0.00000 0.00002 0.00000 0.00002 -1.04717 D7 -3.14158 0.00000 0.00002 0.00000 0.00002 -3.14156 D8 -1.04718 0.00000 0.00002 0.00000 0.00002 -1.04717 D9 1.04721 0.00000 0.00002 0.00000 0.00002 1.04723 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000018 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-2.333922D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6677 -DE/DX = 0.0 ! ! R4 R(1,8) 1.2098 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0185 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0185 -DE/DX = 0.0 ! ! R7 R(4,7) 1.0185 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8739 -DE/DX = 0.0 ! ! A2 A(2,1,4) 104.5974 -DE/DX = 0.0 ! ! A3 A(2,1,8) 113.8739 -DE/DX = 0.0 ! ! A4 A(3,1,4) 104.5974 -DE/DX = 0.0 ! ! A5 A(3,1,8) 113.8739 -DE/DX = 0.0 ! ! A6 A(4,1,8) 104.5974 -DE/DX = 0.0 ! ! A7 A(1,4,5) 111.0231 -DE/DX = 0.0 ! ! A8 A(1,4,6) 111.0231 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.0231 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8757 -DE/DX = 0.0 ! ! A11 A(5,4,7) 107.8757 -DE/DX = 0.0 ! ! A12 A(6,4,7) 107.8757 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -59.9991 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.0009 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -179.9991 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.0009 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -179.9991 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -59.9991 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -179.9991 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) -59.9991 -DE/DX = 0.0 ! ! D9 D(8,1,4,7) 60.0009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.941250 2 1 0 -1.164439 -0.121084 -1.246143 3 1 0 0.477358 1.068976 -1.246143 4 7 0 0.000000 0.000000 0.726447 5 1 0 -0.557953 0.769723 1.091818 6 1 0 -0.387623 -0.868063 1.091818 7 1 0 0.945576 0.098340 1.091818 8 1 0 0.687082 -0.947892 -1.246143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209769 0.000000 3 H 1.209769 2.027743 0.000000 4 N 1.667697 2.293837 2.293837 0.000000 5 H 2.244360 2.574378 2.574390 1.018470 0.000000 6 H 2.244360 2.574390 3.156957 1.018470 1.646620 7 H 2.244360 3.156957 2.574378 1.018470 1.646620 8 H 1.209769 2.027743 2.027743 2.293837 3.156957 6 7 8 6 H 0.000000 7 H 1.646620 0.000000 8 H 2.574378 2.574390 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.936578 2 1 0 -0.121084 1.164439 -1.241471 3 1 0 1.068976 -0.477358 -1.241471 4 7 0 0.000000 0.000000 0.731119 5 1 0 0.769723 0.557953 1.096490 6 1 0 -0.868063 0.387623 1.096490 7 1 0 0.098340 -0.945576 1.096490 8 1 0 -0.947892 -0.687082 -1.241471 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4937456 17.5070885 17.5070885 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50383 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44166 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66104 1.76104 1.76104 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72451 2.90679 2.90679 3.04080 3.16379 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.582085 0.417381 0.417381 0.182978 -0.017554 -0.017554 2 H 0.417381 0.766688 -0.020034 -0.027571 -0.001442 -0.001442 3 H 0.417381 -0.020034 0.766688 -0.027571 -0.001442 0.003405 4 N 0.182978 -0.027571 -0.027571 6.475563 0.338532 0.338532 5 H -0.017554 -0.001442 -0.001442 0.338532 0.418941 -0.021357 6 H -0.017554 -0.001442 0.003405 0.338532 -0.021357 0.418941 7 H -0.017554 0.003405 -0.001442 0.338532 -0.021357 -0.021357 8 H 0.417381 -0.020034 -0.020034 -0.027571 0.003405 -0.001442 7 8 1 B -0.017554 0.417381 2 H 0.003405 -0.020034 3 H -0.001442 -0.020034 4 N 0.338532 -0.027571 5 H -0.021357 0.003405 6 H -0.021357 -0.001442 7 H 0.418941 -0.001442 8 H -0.001442 0.766688 Mulliken charges: 1 1 B 0.035456 2 H -0.116951 3 H -0.116951 4 N -0.591423 5 H 0.302273 6 H 0.302273 7 H 0.302273 8 H -0.116951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315397 4 N 0.315397 Electronic spatial extent (au): = 117.9155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5646 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5735 ZZ= -16.1086 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1783 YY= 0.1783 ZZ= -0.3567 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4868 YYY= -1.5152 ZZZ= 18.3851 XYY= 0.4868 XXY= 1.5152 XXZ= 8.1061 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1061 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2847 YYYY= -34.2847 ZZZZ= -106.6751 XXXY= 0.0000 XXXZ= -0.2398 YYYX= 0.0000 YYYZ= -0.7461 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5138 YYZZ= -23.5138 XXYZ= 0.7461 YYXZ= 0.2398 ZZXY= 0.0000 N-N= 4.044287546533D+01 E-N=-2.729734894064D+02 KE= 8.236810025692D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|SNH12|15- Nov-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine scf=conver=9||Title Card Required||0,1|B,0.,0.,-0.9412503 474|H,-1.1644394564,-0.1210843048,-1.246142639|H,0.4773576442,1.068976 3029,-1.246142639|N,0.,0.,0.7264468907|H,-0.5579534299,0.7697230926,1. 0918180554|H,-0.3876230371,-0.8680633907,1.0918180554|H,0.945576467,0. 0983402981,1.0918180554|H,0.6870818122,-0.947891998,-1.246142639||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-83.2246891|RMSD=7.744e-010|RMSF=7.9 98e-007|Dipole=0.,0.,2.189297|Quadrupole=0.1325947,0.1325947,-0.265189 4,0.,0.,0.|PG=C03 [C3(B1N1),X(H6)]||@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 15 11:18:06 2014.