Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4600. 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 14-Oct-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Tuesday 14.10.14\MOM_BH3_OP T_631G(dp).chk 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. 0. H -1.1943 -0.0181 0. H 0.6128 -1.0257 0. H 0.5815 1.0436 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1944 estimate D2E/DX2 ! ! R2 R(1,3) 1.1948 estimate D2E/DX2 ! ! R3 R(1,4) 1.1947 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9878 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.9951 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0172 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 0.000000 0.000000 2 1 0 -1.194300 -0.018100 0.000000 3 1 0 0.612800 -1.025700 0.000000 4 1 0 0.581500 1.043600 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194437 0.000000 3 H 1.194816 2.069026 0.000000 4 H 1.194673 2.068979 2.069537 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 0.000025 0.000000 2 1 0 1.194300 -0.018075 0.000000 3 1 0 -0.612800 -1.025675 0.000000 4 1 0 -0.581500 1.043625 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3232390 234.1614188 117.1211505 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 7.4116104071 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) = -26.6153163205 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 -0.35057 -0.35055 Alpha virt. eigenvalues -- -0.06615 0.16738 0.17873 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 1.61799 Alpha virt. eigenvalues -- 1.61844 2.00622 2.21073 2.38999 2.39011 Alpha virt. eigenvalues -- 2.54802 2.54837 2.99681 3.23942 3.23987 Alpha virt. eigenvalues -- 3.46465 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673784 0.410435 0.410399 0.410414 2 H 0.410435 0.671908 -0.025357 -0.025356 3 H 0.410399 -0.025357 0.671967 -0.025328 4 H 0.410414 -0.025356 -0.025328 0.671927 Mulliken charges: 1 1 B 0.094968 2 H -0.031630 3 H -0.031681 4 H -0.031657 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.9025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 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= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6796 ZZ= 1.3595 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1167 YYY= 0.0057 ZZZ= 0.0000 XYY= -0.1150 XXY= -0.0051 XXZ= 0.0000 XZZ= 0.0005 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.6044 YYYY= -22.6125 ZZZZ= -6.6363 XXXY= -0.0007 XXXZ= 0.0000 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5362 XXZZ= -5.1061 YYZZ= -5.1078 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 7.411610407133D+00 E-N=-7.539030305177D+01 KE= 2.631094453804D+01 Symmetry A' KE= 2.631094453804D+01 Symmetry A" KE= 1.091785967084D-68 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 0.000114393 -0.000059369 0.000000000 2 1 0.001007216 0.000018613 0.000000000 3 1 -0.000590814 0.001031332 0.000000000 4 1 -0.000530795 -0.000990576 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031332 RMS 0.000555813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001188374 RMS 0.000726154 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 0.25076 R2 0.00000 0.25048 R3 0.00000 0.00000 0.25058 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 0.25048 0.25058 Eigenvalues --- 0.25076 RFO step: Lambda=-1.47328002D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00289856 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.64D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25716 -0.00101 0.00000 -0.00402 -0.00402 2.25314 R2 2.25787 -0.00119 0.00000 -0.00474 -0.00474 2.25313 R3 2.25760 -0.00112 0.00000 -0.00448 -0.00448 2.25312 A1 2.09418 0.00002 0.00000 0.00012 0.00012 2.09430 A2 2.09431 0.00001 0.00000 0.00007 0.00007 2.09438 A3 2.09469 -0.00003 0.00000 -0.00019 -0.00019 2.09451 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001188 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.004122 0.001800 NO RMS Displacement 0.002899 0.001200 NO Predicted change in Energy=-7.366400D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000031 -0.000036 0.000000 2 1 0 -1.192144 -0.018086 0.000000 3 1 0 0.611648 -1.023519 0.000000 4 1 0 0.580466 1.041440 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192311 0.000000 3 H 1.192305 2.065081 0.000000 4 H 1.192300 2.065125 2.065194 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 0.469435 -1.095993 0.000000 3 1 0 -1.183897 0.141365 0.000000 4 1 0 0.714462 0.954545 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1761999 235.1462353 117.5806083 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 7.4261335982 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: "\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Tuesday 14.10.14\MOM_BH3_OPT_631G(dp).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.838925 0.000000 0.000000 0.544248 Ang= 65.95 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) = -26.6153235969 A.U. after 6 cycles NFock= 6 Conv=0.41D-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 -0.000012676 -0.000005798 0.000000000 2 1 -0.000009027 0.000002851 0.000000000 3 1 0.000011866 -0.000004986 0.000000000 4 1 0.000009838 0.000007934 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012676 RMS 0.000007126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011719 RMS 0.000008254 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= -7.28D-06 DEPred=-7.37D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 7.67D-03 DXNew= 5.0454D-01 2.3005D-02 Trust test= 9.88D-01 RLast= 7.67D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25136 R2 0.00069 0.25128 R3 0.00079 0.00091 0.25159 A1 0.00055 0.00064 0.00061 0.15998 A2 0.00009 0.00011 0.00010 -0.00001 0.16000 A3 -0.00063 -0.00075 -0.00071 0.00002 0.00001 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15997 D1 0.00000 0.00230 ITU= 1 0 Eigenvalues --- 0.00230 0.15992 0.16000 0.25051 0.25070 Eigenvalues --- 0.25305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.01740763D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99092 0.00908 Iteration 1 RMS(Cart)= 0.00003887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.66D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25314 0.00001 0.00004 0.00000 0.00004 2.25318 R2 2.25313 0.00001 0.00004 0.00000 0.00004 2.25317 R3 2.25312 0.00001 0.00004 0.00001 0.00005 2.25317 A1 2.09430 0.00001 0.00000 0.00005 0.00005 2.09435 A2 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A3 2.09451 -0.00001 0.00000 -0.00006 -0.00006 2.09445 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000066 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-1.107965D-09 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) 119.9945 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9992 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0063 -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 0.000031 -0.000036 0.000000 2 1 0 -1.192144 -0.018086 0.000000 3 1 0 0.611648 -1.023519 0.000000 4 1 0 0.580466 1.041440 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192311 0.000000 3 H 1.192305 2.065081 0.000000 4 H 1.192300 2.065125 2.065194 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 0.469435 -1.095993 0.000000 3 1 0 -1.183897 0.141365 0.000000 4 1 0 0.714462 0.954545 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1761999 235.1462353 117.5806083 ********************************************************************** 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 -0.35080 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16840 0.17928 0.17931 0.38114 Alpha virt. eigenvalues -- 0.38115 0.44413 0.47384 0.90327 0.90331 Alpha virt. eigenvalues -- 0.91302 1.17085 1.17086 1.57604 1.62060 Alpha virt. eigenvalues -- 1.62068 2.00618 2.21193 2.39233 2.39239 Alpha virt. eigenvalues -- 2.55213 2.55221 3.00186 3.24489 3.24495 Alpha virt. eigenvalues -- 3.46265 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673007 0.410816 0.410817 0.410818 2 H 0.410816 0.671550 -0.025426 -0.025423 3 H 0.410817 -0.025426 0.671541 -0.025418 4 H 0.410818 -0.025423 -0.025418 0.671534 Mulliken charges: 1 1 B 0.094542 2 H -0.031517 3 H -0.031514 4 H -0.031512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0170 YY= -9.0171 ZZ= -6.9774 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6798 YY= -0.6799 ZZ= 1.3598 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1063 YYY= -0.0396 ZZZ= 0.0000 XYY= 0.1063 XXY= 0.0396 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5336 YYYY= -22.5334 ZZZZ= -6.6223 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5112 XXZZ= -5.0904 YYZZ= -5.0903 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 7.426133598153D+00 E-N=-7.542505946764D+01 KE= 2.631798387314D+01 Symmetry A' KE= 2.631798387314D+01 Symmetry A" KE= 0.000000000000D+00 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d,p)|B1H3|MOM12|14-Oc t-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultra fine||BH3 Optimisation||0,1|B,0.0000305053,-0.0000363841,0.|H,-1.19214 42593,-0.0180855177,0.|H,0.6116477726,-1.0235185541,0.|H,0.5804659815, 1.0414404558,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-26.6153236|RM SD=4.122e-009|RMSF=7.126e-006|Dipole=0.0000232,0.0000105,0.|Quadrupole =-0.5055619,-0.5053797,1.0109416,0.0000354,0.,0.|PG=CS [SG(B1H3)]||@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 14 15:30:56 2014.