Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5920. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Oct-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\KN_BH3_OPT_dp.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-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=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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=2,38=5/2; 7//1,2,3,16; 1/14=-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; ---------------- BH3 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.0002 0. H -0.71807 0.95164 0. H -0.46544 -1.09857 0. H 1.18351 0.14592 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.192 estimate D2E/DX2 ! ! R2 R(1,3) 1.1933 estimate D2E/DX2 ! ! R3 R(1,4) 1.1924 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9999 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0236 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.9764 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 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 0.000203 0.000000 2 1 0 -0.718066 0.951639 0.000000 3 1 0 -0.465440 -1.098568 0.000000 4 1 0 1.183506 0.145915 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191994 0.000000 3 H 1.193286 2.065713 0.000000 4 H 1.192442 2.065228 2.065856 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 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 0.000203 0.000000 2 1 0 -0.718066 0.951639 0.000000 3 1 0 -0.465440 -1.098568 0.000000 4 1 0 1.183506 0.145915 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1417734 234.9688185 117.5276321 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4244624266 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153231309 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0113 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77148 -0.51250 -0.35087 -0.35067 Alpha virt. eigenvalues -- -0.06606 0.16828 0.17911 0.17935 0.38109 Alpha virt. eigenvalues -- 0.38127 0.44411 0.47391 0.90294 0.90341 Alpha virt. eigenvalues -- 0.91284 1.17079 1.17092 1.57582 1.62010 Alpha virt. eigenvalues -- 1.62063 2.00619 2.21179 2.39164 2.39254 Alpha virt. eigenvalues -- 2.55161 2.55181 3.00128 3.24395 3.24468 Alpha virt. eigenvalues -- 3.46288 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673096 0.410833 0.410695 0.410784 2 H 0.410833 0.671432 -0.025409 -0.025419 3 H 0.410695 -0.025409 0.671771 -0.025412 4 H 0.410784 -0.025419 -0.025412 0.671558 Mulliken charges: 1 1 B 0.094591 2 H -0.031437 3 H -0.031644 4 H -0.031510 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0017 Z= 0.0000 Tot= 0.0017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0176 YY= -9.0182 ZZ= -6.9783 XY= -0.0010 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6795 YY= -0.6802 ZZ= 1.3597 XY= -0.0010 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1063 YYY= -0.0364 ZZZ= 0.0000 XYY= -0.1060 XXY= 0.0424 XXZ= 0.0000 XZZ= 0.0001 YZZ= 0.0020 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5376 YYYY= -22.5463 ZZZZ= -6.6239 XXXY= -0.0051 XXXZ= 0.0000 YYYX= -0.0040 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5143 XXZZ= -5.0915 YYZZ= -5.0931 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0016 N-N= 7.424462426555D+00 E-N=-7.542106052830D+01 KE= 2.631717376687D+01 Symmetry A' KE= 2.631717376687D+01 Symmetry A" KE= 0.000000000000D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000021751 -0.000549099 0.000000000 2 1 -0.000084506 0.000122944 0.000000000 3 1 0.000164673 0.000416035 0.000000000 4 1 -0.000058416 0.000010120 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549099 RMS 0.000209753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447313 RMS 0.000179796 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25259 R2 0.00000 0.25162 R3 0.00000 0.00000 0.25225 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.16000 0.16000 0.25162 0.25225 Eigenvalues --- 0.25259 RFO step: Lambda=-9.00695301D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056471 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25254 0.00015 0.00000 0.00059 0.00059 2.25313 R2 2.25498 -0.00045 0.00000 -0.00178 -0.00178 2.25321 R3 2.25339 -0.00006 0.00000 -0.00022 -0.00022 2.25316 A1 2.09439 0.00000 0.00000 -0.00002 -0.00002 2.09438 A2 2.09481 -0.00002 0.00000 -0.00011 -0.00011 2.09470 A3 2.09398 0.00002 0.00000 0.00013 0.00013 2.09411 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000180 0.000300 YES Maximum Displacement 0.001094 0.001800 YES RMS Displacement 0.000565 0.001200 YES Predicted change in Energy=-4.503477D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.192 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1933 -DE/DX = -0.0004 ! ! R3 R(1,4) 1.1924 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 119.9999 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0236 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9764 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000203 0.000000 2 1 0 -0.718066 0.951639 0.000000 3 1 0 -0.465440 -1.098568 0.000000 4 1 0 1.183506 0.145915 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191994 0.000000 3 H 1.193286 2.065713 0.000000 4 H 1.192442 2.065228 2.065856 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 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 0.000203 0.000000 2 1 0 -0.718066 0.951639 0.000000 3 1 0 -0.465440 -1.098568 0.000000 4 1 0 1.183506 0.145915 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1417734 234.9688185 117.5276321 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RB3LYP|6-31G(d,p)|B1H3|KN812|13-Oc t-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultra fine||BH3 Optimisation||0,1|B,0.,0.000203,0.|H,-0.718066,0.951639,0.|H ,-0.46544,-1.098568,0.|H,1.183506,0.145915,0.||Version=EM64W-G09RevD.0 1|State=1-A'|HF=-26.6153231|RMSD=1.047e-009|RMSF=2.098e-004|Dipole=0.0 000204,0.0006556,0.|Quadrupole=-0.5052106,-0.5057084,1.010919,-0.00071 38,0.,0.|PG=CS [SG(B1H3)]||@ FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 13 14:38:24 2014.