Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/home/pg1910/Wrok (3rd Yr)/Labs/Y3CI/BH3 Practice/Gau-777.inp" -scrdir="/home/pg1910/Wrok (3rd Yr)/Labs/Y3CI/BH3 Practice/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 802. 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: EM64M-G09RevD.01 24-Apr-2013 20-Jan-2014 ****************************************** %chk=PG_BH3_optimisation_631.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- BH3 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. -0.00013 0. H 1.19273 0.06977 0. H -0.65703 0.99788 0. H -0.53571 -1.06702 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) 1.1949 estimate D2E/DX2 ! ! R3 R(1,4) 1.1938 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0049 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0155 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.9796 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 -0.000125 0.000000 2 1 0 1.192732 0.069766 0.000000 3 1 0 -0.657026 0.997882 0.000000 4 1 0 -0.535706 -1.067022 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194778 0.000000 3 H 1.194864 2.069542 0.000000 4 H 1.193838 2.068764 2.068465 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 0.000125 0.000000 2 1 0 1.192732 -0.069766 0.000000 3 1 0 -0.657026 -0.997882 0.000000 4 1 0 -0.535706 1.067022 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.4459153 234.1551082 117.1502107 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 7.4125311849 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') 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=991291. 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) = -26.6153170086 A.U. after 9 cycles NFock= 9 Conv=0.63D-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 -- -6.77208 -0.51220 -0.35064 -0.35051 Alpha virt. eigenvalues -- -0.06614 0.16744 0.17870 0.17885 0.38136 Alpha virt. eigenvalues -- 0.38150 0.44397 0.47440 0.90220 0.90248 Alpha virt. eigenvalues -- 0.91156 1.17084 1.17091 1.57429 1.61795 Alpha virt. eigenvalues -- 1.61879 2.00622 2.21080 2.38989 2.39049 Alpha virt. eigenvalues -- 2.54816 2.54873 2.99713 3.23952 3.24044 Alpha virt. eigenvalues -- 3.46453 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673736 0.410415 0.410402 0.410508 2 H 0.410415 0.671947 -0.025326 -0.025352 3 H 0.410402 -0.025326 0.672007 -0.025376 4 H 0.410508 -0.025352 -0.025376 0.671770 Mulliken charges: 1 1 B 0.094939 2 H -0.031683 3 H -0.031706 4 H -0.031550 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0012 Z= 0.0000 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0241 YY= -9.0244 ZZ= -6.9850 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6796 YY= -0.6799 ZZ= 1.3595 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1122 YYY= 0.0237 ZZZ= 0.0000 XYY= -0.1141 XXY= -0.0189 XXZ= 0.0000 XZZ= -0.0006 YZZ= 0.0015 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.6103 YYYY= -22.5974 ZZZZ= -6.6354 XXXY= -0.0043 XXXZ= 0.0000 YYYX= -0.0037 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5345 XXZZ= -5.1072 YYZZ= -5.1046 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0015 N-N= 7.412531184865D+00 E-N=-7.539250676562D+01 KE= 2.631138993355D+01 Symmetry A' KE= 2.631138993355D+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 0.000139629 0.000415087 0.000000000 2 1 -0.001168063 -0.000064988 0.000000000 3 1 0.000682912 -0.000989417 0.000000000 4 1 0.000345521 0.000639318 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001168063 RMS 0.000542664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001201924 RMS 0.000691050 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 0.25050 R2 0.00000 0.25044 R3 0.00000 0.00000 0.25121 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 0.25044 0.25050 Eigenvalues --- 0.25121 RFO step: Lambda=-1.33446263D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00274282 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.86D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25780 -0.00117 0.00000 -0.00467 -0.00467 2.25313 R2 2.25797 -0.00120 0.00000 -0.00480 -0.00480 2.25317 R3 2.25603 -0.00073 0.00000 -0.00289 -0.00289 2.25314 A1 2.09448 -0.00002 0.00000 -0.00014 -0.00014 2.09434 A2 2.09467 -0.00001 0.00000 -0.00009 -0.00009 2.09458 A3 2.09404 0.00004 0.00000 0.00023 0.00023 2.09427 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001202 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.004592 0.001800 NO RMS Displacement 0.002743 0.001200 NO Predicted change in Energy=-6.672313D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000038 0.000088 0.000000 2 1 0 1.190302 0.069856 0.000000 3 1 0 -0.655470 0.996054 0.000000 4 1 0 -0.534870 -1.065497 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192307 0.000000 3 H 1.192325 2.065119 0.000000 4 H 1.192308 2.065247 2.065076 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 0.000027 0.000000 2 1 0 0.881025 0.803389 0.000000 3 1 0 0.255288 -1.164648 0.000000 4 1 0 -1.136312 0.361126 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1814893 235.1347437 117.5790571 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 7.4260846119 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: "PG_BH3_optimisation_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.921475 0.000000 0.000000 -0.388438 Ang= -45.71 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=991291. 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) = -26.6153235496 A.U. after 6 cycles NFock= 6 Conv=0.46D-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 -0.000015961 0.000014238 0.000000000 2 1 0.000011735 -0.000006894 0.000000000 3 1 -0.000001471 0.000007191 0.000000000 4 1 0.000005697 -0.000014535 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015961 RMS 0.000008852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014406 RMS 0.000009411 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= -6.54D-06 DEPred=-6.67D-06 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 7.30D-03 DXNew= 5.0454D-01 2.1897D-02 Trust test= 9.80D-01 RLast= 7.30D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25163 R2 0.00073 0.25076 R3 0.00100 0.00076 0.25201 A1 0.00032 0.00032 0.00021 0.16001 A2 -0.00126 -0.00130 -0.00078 -0.00002 0.15999 A3 0.00094 0.00098 0.00058 0.00001 0.00004 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15995 D1 0.00000 0.00230 ITU= 1 0 Eigenvalues --- 0.00230 0.15986 0.16002 0.25031 0.25082 Eigenvalues --- 0.25333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.39041194D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99164 0.00836 Iteration 1 RMS(Cart)= 0.00004843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.90D-15 for atom 4. 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 2.25318 R2 2.25317 0.00001 0.00004 -0.00001 0.00003 2.25319 R3 2.25314 0.00001 0.00002 0.00002 0.00004 2.25318 A1 2.09434 0.00000 0.00000 0.00002 0.00002 2.09436 A2 2.09458 -0.00001 0.00000 -0.00009 -0.00009 2.09449 A3 2.09427 0.00001 0.00000 0.00007 0.00007 2.09433 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000073 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-1.594082D-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) 119.9969 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0105 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9926 -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 0.000038 0.000088 0.000000 2 1 0 1.190302 0.069856 0.000000 3 1 0 -0.655470 0.996054 0.000000 4 1 0 -0.534870 -1.065497 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192307 0.000000 3 H 1.192325 2.065119 0.000000 4 H 1.192308 2.065247 2.065076 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 0.000027 0.000000 2 1 0 0.881025 0.803389 0.000000 3 1 0 0.255288 -1.164648 0.000000 4 1 0 -1.136312 0.361126 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1814893 235.1347437 117.5790571 ********************************************************************** 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 -0.35081 -0.35078 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17928 0.17931 0.38114 Alpha virt. eigenvalues -- 0.38115 0.44414 0.47384 0.90326 0.90332 Alpha virt. eigenvalues -- 0.91302 1.17084 1.17086 1.57604 1.62057 Alpha virt. eigenvalues -- 1.62069 2.00618 2.21193 2.39230 2.39240 Alpha virt. eigenvalues -- 2.55209 2.55222 3.00185 3.24486 3.24495 Alpha virt. eigenvalues -- 3.46266 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673013 0.410818 0.410813 0.410816 2 H 0.410818 0.671533 -0.025424 -0.025414 3 H 0.410813 -0.025424 0.671554 -0.025428 4 H 0.410816 -0.025414 -0.025428 0.671536 Mulliken charges: 1 1 B 0.094540 2 H -0.031513 3 H -0.031517 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): = 33.8254 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= -9.0169 YY= -9.0172 ZZ= -6.9774 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6797 YY= -0.6800 ZZ= 1.3597 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0685 YYY= -0.0905 ZZZ= 0.0000 XYY= 0.0684 XXY= 0.0905 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5340 YYYY= -22.5334 ZZZZ= -6.6224 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5113 XXZZ= -5.0905 YYZZ= -5.0903 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 7.426084611852D+00 E-N=-7.542494104990D+01 KE= 2.631795852957D+01 Symmetry A' KE= 2.631795852957D+01 Symmetry A" KE= 0.000000000000D+00 1\1\GINC-DYN1176-146\FOpt\RB3LYP\6-31G(d,p)\B1H3\PG1910\20-Jan-2014\0\ \# opt b3lyp/6-31g(d,p) geom=connectivity\\BH3 optimisation\\0,1\B,0.0 000379856,0.0000882004,0.\H,1.1903018257,0.0698559008,0.\H,-0.65546979 71,0.9960542477,0.\H,-0.5348700142,-1.0654973488,0.\\Version=EM64M-G09 RevD.01\State=1-A'\HF=-26.6153235\RMSD=4.611e-09\RMSF=8.852e-06\Dipole =0.0000262,-0.0000283,0.\Quadrupole=-0.5053882,-0.5055519,1.0109401,0. 0001261,0.,0.\PG=CS [SG(B1H3)]\\@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 0 hours 0 minutes 32.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 20 15:19:39 2014.