Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4000. 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 21-Jan-2014 ****************************************** %chk=\\ic.ac.uk\homes\ec1911\Desktop\3rdyearlab\5th time\ECN_BH3_631G.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt=vtight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine ------------------------------------------------------------- 1/7=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; 1/7=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; 1/7=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. 0.00003 0. H 0.58362 -1.04253 0. H 0.61073 1.0268 0. H -1.19435 0.01559 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1948 estimate D2E/DX2 ! ! R2 R(1,3) 1.1947 estimate D2E/DX2 ! ! R3 R(1,4) 1.1944 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0157 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.986 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.9983 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 0.000029 0.000000 2 1 0 0.583617 -1.042529 0.000000 3 1 0 0.610730 1.026799 0.000000 4 1 0 -1.194346 0.015585 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194795 0.000000 3 H 1.194675 2.069506 0.000000 4 H 1.194447 2.068999 2.069022 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 0.000029 0.000000 2 1 0 -0.579118 -1.045035 0.000000 3 1 0 -0.615150 1.024157 0.000000 4 1 0 1.194268 0.020733 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3181569 234.1686301 117.1216848 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 7.4116272855 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= 3.62D-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) = -26.6153163426 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0116 ********************************************************************** 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 -- -6.77213 -0.51218 -0.35058 -0.35055 Alpha virt. eigenvalues -- -0.06615 0.16738 0.17872 0.17876 0.38143 Alpha virt. eigenvalues -- 0.38147 0.44395 0.47444 0.90225 0.90231 Alpha virt. eigenvalues -- 0.91145 1.17087 1.17089 1.57417 1.61801 Alpha virt. eigenvalues -- 1.61843 2.00622 2.21073 2.38998 2.39011 Alpha virt. eigenvalues -- 2.54803 2.54837 2.99681 3.23945 3.23986 Alpha virt. eigenvalues -- 3.46465 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673783 0.410401 0.410414 0.410434 2 H 0.410401 0.671966 -0.025329 -0.025359 3 H 0.410414 -0.025329 0.671926 -0.025354 4 H 0.410434 -0.025359 -0.025354 0.671909 Mulliken charges: 1 1 B 0.094967 2 H -0.031679 3 H -0.031657 4 H -0.031631 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.9024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0249 YY= -9.0246 ZZ= -6.9855 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6796 ZZ= 1.3595 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1165 YYY= -0.0056 ZZZ= 0.0000 XYY= -0.1150 XXY= 0.0062 XXZ= 0.0000 XZZ= 0.0004 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.6045 YYYY= -22.6122 ZZZZ= -6.6363 XXXY= -0.0004 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5362 XXZZ= -5.1061 YYZZ= -5.1077 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 7.411627285545D+00 E-N=-7.539034345909D+01 KE= 2.631095270688D+01 Symmetry A' KE= 2.631095270688D+01 Symmetry A" KE= 4.446311725519D-66 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 0.000106127 -0.000057706 0.000000000 2 1 -0.000556465 0.001038783 0.000000000 3 1 -0.000562068 -0.000974544 0.000000000 4 1 0.001012406 -0.000006534 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038783 RMS 0.000554826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001178238 RMS 0.000725053 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 0.25049 R2 0.00000 0.25058 R3 0.00000 0.00000 0.25075 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 0.25049 0.25058 Eigenvalues --- 0.25075 RFO step: Lambda=-1.46876130D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00289393 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.58D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25784 -0.00118 0.00000 -0.00470 -0.00470 2.25313 R2 2.25761 -0.00112 0.00000 -0.00449 -0.00449 2.25312 R3 2.25718 -0.00101 0.00000 -0.00404 -0.00404 2.25314 A1 2.09467 -0.00003 0.00000 -0.00017 -0.00017 2.09450 A2 2.09415 0.00002 0.00000 0.00013 0.00013 2.09429 A3 2.09436 0.00001 0.00000 0.00004 0.00004 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001178 0.000002 NO RMS Force 0.000725 0.000001 NO Maximum Displacement 0.004143 0.000006 NO RMS Displacement 0.002894 0.000004 NO Predicted change in Energy=-7.343806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000028 -0.000010 0.000000 2 1 0 0.582536 -1.040336 0.000000 3 1 0 0.609617 1.024675 0.000000 4 1 0 -1.192181 0.015556 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192306 0.000000 3 H 1.192299 2.065189 0.000000 4 H 1.192311 2.065074 2.065139 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 0.000017 0.000000 2 1 0 -1.188285 -0.097827 0.000000 3 1 0 0.509513 1.077966 0.000000 4 1 0 0.678772 -0.980224 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1763984 235.1460109 117.5806018 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 7.4261333931 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 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ec1911\Desktop\3rdyearlab\5th time\ECN_BH3_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.881740 0.000000 0.000000 0.471736 Ang= 56.29 deg. 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") 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. SCF Done: E(RB3LYP) = -26.6153236084 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0113 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 -0.000011424 -0.000007926 0.000000000 2 1 0.000011656 -0.000005029 0.000000000 3 1 0.000008838 0.000008536 0.000000000 4 1 -0.000009071 0.000004418 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011656 RMS 0.000007114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011855 RMS 0.000008239 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.27D-06 DEPred=-7.34D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 7.66D-03 DXNew= 5.0454D-01 2.2970D-02 Trust test= 9.89D-01 RLast= 7.66D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25125 R2 0.00090 0.25161 R3 0.00069 0.00081 0.25137 A1 -0.00066 -0.00063 -0.00057 0.15997 A2 0.00072 0.00069 0.00062 0.00002 0.15998 A3 -0.00006 -0.00006 -0.00006 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= 1 0 Eigenvalues --- 0.00230 0.15992 0.16000 0.25051 0.25069 Eigenvalues --- 0.25305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.01288501D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99090 0.00910 Iteration 1 RMS(Cart)= 0.00003872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.42D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25313 0.00001 0.00004 0.00000 0.00004 2.25317 R2 2.25312 0.00001 0.00004 0.00001 0.00005 2.25317 R3 2.25314 0.00001 0.00004 0.00000 0.00004 2.25318 A1 2.09450 -0.00001 0.00000 -0.00005 -0.00005 2.09444 A2 2.09429 0.00001 0.00000 0.00006 0.00006 2.09434 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.102327D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000014 -0.000020 0.000000 2 1 0 0.582569 -1.040344 0.000000 3 1 0 0.609631 1.024677 0.000000 4 1 0 -1.192214 0.015570 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192327 0.000000 3 H 1.192324 2.065198 0.000000 4 H 1.192330 2.065142 2.065173 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 0.000008 0.000000 2 1 0 -1.188788 -0.091795 0.000000 3 1 0 0.514941 1.075402 0.000000 4 1 0 0.673847 -0.983649 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1601693 235.1452690 117.5763594 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 7.4259994220 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 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ec1911\Desktop\3rdyearlab\5th time\ECN_BH3_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002524 Ang= 0.29 deg. 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") 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. SCF Done: E(RB3LYP) = -26.6153236119 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0113 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 -0.000005625 -0.000003811 0.000000000 2 1 0.000003256 0.000001888 0.000000000 3 1 0.000001687 -0.000000126 0.000000000 4 1 0.000000683 0.000002050 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005625 RMS 0.000002378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004372 RMS 0.000002268 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.50D-09 DEPred=-1.10D-09 R= 3.18D+00 Trust test= 3.18D+00 RLast= 1.04D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26381 R2 0.01098 0.25831 R3 0.01555 0.01377 0.26821 A1 0.01206 0.01640 0.00947 0.13954 A2 -0.01337 -0.01814 -0.01052 0.02251 0.13524 A3 0.00131 0.00174 0.00105 -0.00205 0.00225 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15980 D1 0.00000 0.00230 ITU= 0 1 0 Eigenvalues --- 0.00230 0.10817 0.16000 0.24952 0.25055 Eigenvalues --- 0.29666 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.07026560D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.90052 -0.89225 -0.00827 Iteration 1 RMS(Cart)= 0.00002610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.68D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25317 0.00000 0.00000 0.00000 0.00000 2.25317 R2 2.25317 0.00000 0.00000 0.00000 0.00001 2.25317 R3 2.25318 0.00000 0.00000 0.00000 -0.00001 2.25317 A1 2.09444 0.00000 -0.00005 0.00000 -0.00005 2.09440 A2 2.09434 0.00000 0.00005 0.00000 0.00005 2.09439 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.364983D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000001 -0.000029 0.000000 2 1 0 0.582590 -1.040333 0.000000 3 1 0 0.609634 1.024662 0.000000 4 1 0 -1.192224 0.015584 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192327 0.000000 3 H 1.192327 2.065172 0.000000 4 H 1.192327 2.065170 2.065171 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 0.000000 0.000000 2 1 0 -1.182926 0.149431 0.000000 3 1 0 0.720875 0.949728 0.000000 4 1 0 0.462051 -1.099160 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1530203 235.1524360 117.5763641 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 7.4259995687 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 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ec1911\Desktop\3rdyearlab\5th time\ECN_BH3_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994869 0.000000 0.000000 0.101174 Ang= 11.61 deg. 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") 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. SCF Done: E(RB3LYP) = -26.6153235972 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0113 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 -0.000000251 -0.000000061 0.000000000 2 1 0.000000078 0.000000065 0.000000000 3 1 0.000000157 -0.000000026 0.000000000 4 1 0.000000017 0.000000022 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000251 RMS 0.000000093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000089 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 1.47D-08 DEPred=-1.36D-10 R=-1.08D+02 Trust test=-1.08D+02 RLast= 7.09D-05 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25577 R2 0.00570 0.25508 R3 0.00625 0.00786 0.25762 A1 -0.00095 0.00676 -0.00600 0.12416 A2 0.00133 -0.00697 0.00673 0.03849 0.11873 A3 -0.00038 0.00021 -0.00073 -0.00265 0.00278 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15987 D1 0.00000 0.00230 ITU= -1 0 1 0 Eigenvalues --- 0.00230 0.08160 0.16008 0.24942 0.25060 Eigenvalues --- 0.26953 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.74317371D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.98869 0.05067 -0.03900 -0.00036 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.30D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25317 0.00000 0.00000 0.00000 0.00000 2.25317 R2 2.25317 0.00000 0.00000 0.00000 0.00000 2.25317 R3 2.25317 0.00000 0.00000 0.00000 0.00000 2.25317 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A3 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.827323D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1923 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1923 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1923 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0001 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9999 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -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 0.000001 -0.000029 0.000000 2 1 0 0.582590 -1.040333 0.000000 3 1 0 0.609634 1.024662 0.000000 4 1 0 -1.192224 0.015584 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192327 0.000000 3 H 1.192327 2.065172 0.000000 4 H 1.192327 2.065170 2.065171 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 0.000000 0.000000 2 1 0 -1.182926 0.149431 0.000000 3 1 0 0.720875 0.949728 0.000000 4 1 0 0.462051 -1.099160 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1530203 235.1524360 117.5763641 ********************************************************************** 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 -- -6.77140 -0.51254 -0.35079 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17929 0.17929 0.38115 Alpha virt. eigenvalues -- 0.38115 0.44413 0.47384 0.90328 0.90329 Alpha virt. eigenvalues -- 0.91300 1.17085 1.17085 1.57602 1.62061 Alpha virt. eigenvalues -- 1.62062 2.00618 2.21192 2.39234 2.39234 Alpha virt. eigenvalues -- 2.55213 2.55213 3.00182 3.24487 3.24487 Alpha virt. eigenvalues -- 3.46267 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673014 0.410813 0.410813 0.410813 2 H 0.410813 0.671545 -0.025422 -0.025422 3 H 0.410813 -0.025422 0.671545 -0.025422 4 H 0.410813 -0.025422 -0.025422 0.671546 Mulliken charges: 1 1 B 0.094546 2 H -0.031515 3 H -0.031515 4 H -0.031515 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0171 YY= -9.0171 ZZ= -6.9775 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1055 YYY= -0.0418 ZZZ= 0.0000 XYY= 0.1055 XXY= 0.0418 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5342 YYYY= -22.5342 ZZZZ= -6.6225 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5114 XXZZ= -5.0905 YYZZ= -5.0905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.425999568660D+00 E-N=-7.542473886968D+01 KE= 2.631791889252D+01 Symmetry A' KE= 2.631791889252D+01 Symmetry A" KE= 1.441015820921D-64 1|1| IMPERIAL COLLEGE-CHWS-103|FOpt|RB3LYP|6-31G(d,p)|B1H3|EC1911|21-J an-2014|0||# opt=vtight b3lyp/6-31g(d,p) geom=connectivity int=ultrafi ne||BH3 Optimisation||0,1|B,0.0000008464,-0.0000287584,0.|H,0.58259041 66,-1.0403331248,0.|H,0.6096337823,1.0246619879,0.|H,-1.1922240454,0.0 155838953,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-26.6153236|RMSD= 4.527e-009|RMSF=9.266e-008|Dipole=0.0000004,0.0000001,0.|Quadrupole=-0 .5054716,-0.5054681,1.0109397,0.0000006,0.,0.|PG=CS [SG(B1H3)]||@ AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 21 14:36:22 2014.