Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3256. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Dec-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\smc112\Desktop\3rd year computational lab\SC_BH3_OPT_6 31g_dp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 integral=grid=ul trafine ---------------------------------------------------------------------- 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=2,6=9,38=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=2,6=9,38=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00129 0. H 1.19161 0.06806 0. H -0.54124 -1.06991 0. H -0.65037 0.99539 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1935 estimate D2E/DX2 ! ! R2 R(1,3) 1.2002 estimate D2E/DX2 ! ! R3 R(1,4) 1.1879 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0124 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.9873 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0003 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 0.001294 0.000000 2 1 0 1.191607 0.068057 0.000000 3 1 0 -0.541237 -1.069915 0.000000 4 1 0 -0.650370 0.995387 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193476 0.000000 3 H 1.200178 2.073096 0.000000 4 H 1.187940 2.062237 2.068183 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 0.001294 0.000000 2 1 0 1.191607 0.068057 0.000000 3 1 0 -0.541237 -1.069915 0.000000 4 1 0 -0.650370 0.995387 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.9769547 233.1278184 117.2718672 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 7.4165544374 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= 3.61D-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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6152872536 A.U. after 9 cycles NFock= 9 Conv=0.25D-09 -V/T= 2.0115 ********************************************************************** 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 -- -6.77188 -0.51231 -0.35126 -0.35001 Alpha virt. eigenvalues -- -0.06612 0.16754 0.17828 0.17975 0.38057 Alpha virt. eigenvalues -- 0.38210 0.44401 0.47426 0.90078 0.90385 Alpha virt. eigenvalues -- 0.91261 1.17055 1.17121 1.57436 1.61519 Alpha virt. eigenvalues -- 1.62334 2.00622 2.21109 2.38769 2.39403 Alpha virt. eigenvalues -- 2.54694 2.55206 2.99825 3.23688 3.24630 Alpha virt. eigenvalues -- 3.46402 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673521 0.410591 0.409899 0.411157 2 H 0.410591 0.671718 -0.025169 -0.025588 3 H 0.409899 -0.025169 0.673188 -0.025357 4 H 0.411157 -0.025588 -0.025357 0.670512 Mulliken charges: 1 1 B 0.094833 2 H -0.031551 3 H -0.032559 4 H -0.030723 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0136 Z= 0.0000 Tot= 0.0136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0214 YY= -9.0229 ZZ= -6.9828 XY= -0.0045 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6790 YY= -0.6806 ZZ= 1.3596 XY= -0.0045 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1133 YYY= 0.0229 ZZZ= 0.0000 XYY= -0.1132 XXY= 0.0332 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0177 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5652 YYYY= -22.6015 ZZZZ= -6.6317 XXXY= -0.0571 XXXZ= 0.0000 YYYX= -0.0504 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5285 XXZZ= -5.0980 YYZZ= -5.1050 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0206 N-N= 7.416554437367D+00 E-N=-7.540209134998D+01 KE= 2.631337589179D+01 Symmetry A' KE= 2.631337589179D+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 0.000049076 -0.004730214 0.000000000 2 1 -0.000545832 -0.000178047 0.000000000 3 1 0.001699663 0.003218050 0.000000000 4 1 -0.001202907 0.001690210 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004730214 RMS 0.001831563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003638732 RMS 0.001599142 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 -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25148 R2 0.00000 0.24652 R3 0.00000 0.00000 0.25567 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 0.24652 0.25148 Eigenvalues --- 0.25567 RFO step: Lambda=-7.20651206D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00554853 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.56D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25534 -0.00055 0.00000 -0.00221 -0.00221 2.25314 R2 2.26801 -0.00364 0.00000 -0.01476 -0.01476 2.25325 R3 2.24488 0.00207 0.00000 0.00811 0.00811 2.25299 A1 2.09461 -0.00016 0.00000 -0.00100 -0.00100 2.09361 A2 2.09417 0.00017 0.00000 0.00107 0.00107 2.09524 A3 2.09440 -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 0.003639 0.000450 NO RMS Force 0.001599 0.000300 NO Maximum Displacement 0.008482 0.001800 NO RMS Displacement 0.005548 0.001200 NO Predicted change in Energy=-3.604303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000001 -0.001020 0.000000 2 1 0 1.190486 0.064855 0.000000 3 1 0 -0.537386 -1.065427 0.000000 4 1 0 -0.653099 0.996414 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192308 0.000000 3 H 1.192369 2.064722 0.000000 4 H 1.192230 2.065577 2.065085 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 0.000137 0.000000 2 1 0 1.190777 0.060542 0.000000 3 1 0 -0.542269 -1.061789 0.000000 4 1 0 -0.648508 1.000561 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.2753088 235.0497092 117.5812274 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 7.4261531663 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: "\\icnas3.cc.ic.ac.uk\smc112\Desktop\3rd year computational lab\SC_BH3_OPT_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002297 Ang= 0.26 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.6153235641 A.U. after 7 cycles NFock= 7 Conv=0.55D-09 -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 0.000006373 -0.000128848 0.000000000 2 1 0.000004911 0.000060462 0.000000000 3 1 -0.000019768 0.000019717 0.000000000 4 1 0.000008485 0.000048669 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128848 RMS 0.000044293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070489 RMS 0.000039053 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 Update second derivatives using D2CorX and points 1 2 DE= -3.63D-05 DEPred=-3.60D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 5.0454D-01 5.1129D-02 Trust test= 1.01D+00 RLast= 1.70D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25162 R2 0.00046 0.24637 R3 -0.00002 0.00166 0.25384 A1 0.00053 0.00330 -0.00178 0.16035 A2 -0.00058 -0.00358 0.00193 -0.00038 0.16041 A3 0.00004 0.00028 -0.00015 0.00003 -0.00003 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.16000 0.16040 0.24629 0.25167 Eigenvalues --- 0.25422 RFO step: Lambda=-6.28719632D-08 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00360. Iteration 1 RMS(Cart)= 0.00021384 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25314 0.00001 -0.00001 0.00004 0.00003 2.25317 R2 2.25325 -0.00001 -0.00005 0.00001 -0.00005 2.25320 R3 2.25299 0.00004 0.00003 0.00012 0.00015 2.25314 A1 2.09361 0.00007 0.00000 0.00041 0.00041 2.09402 A2 2.09524 -0.00007 0.00000 -0.00045 -0.00044 2.09480 A3 2.09433 0.00001 0.00000 0.00003 0.00003 2.09437 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000356 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-3.191047D-08 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) 1.1924 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1922 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9549 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 120.0487 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 119.9964 -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 -0.001020 0.000000 2 1 0 1.190486 0.064855 0.000000 3 1 0 -0.537386 -1.065427 0.000000 4 1 0 -0.653099 0.996414 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192308 0.000000 3 H 1.192369 2.064722 0.000000 4 H 1.192230 2.065577 2.065085 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 0.000137 0.000000 2 1 0 1.190777 0.060542 0.000000 3 1 0 -0.542269 -1.061789 0.000000 4 1 0 -0.648508 1.000561 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.2753088 235.0497092 117.5812274 ********************************************************************** 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 -- -6.77139 -0.51254 -0.35087 -0.35072 Alpha virt. eigenvalues -- -0.06605 0.16840 0.17921 0.17938 0.38112 Alpha virt. eigenvalues -- 0.38117 0.44413 0.47384 0.90314 0.90345 Alpha virt. eigenvalues -- 0.91302 1.17079 1.17091 1.57604 1.62035 Alpha virt. eigenvalues -- 1.62093 2.00618 2.21193 2.39212 2.39260 Alpha virt. eigenvalues -- 2.55186 2.55249 3.00187 3.24471 3.24515 Alpha virt. eigenvalues -- 3.46265 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673006 0.410817 0.410805 0.410830 2 H 0.410817 0.671539 -0.025454 -0.025388 3 H 0.410805 -0.025454 0.671610 -0.025425 4 H 0.410830 -0.025388 -0.025425 0.671475 Mulliken charges: 1 1 B 0.094542 2 H -0.031514 3 H -0.031537 4 H -0.031491 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0168 YY= -9.0172 ZZ= -6.9774 XY= -0.0010 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6797 YY= -0.6800 ZZ= 1.3598 XY= -0.0010 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1121 YYY= -0.0169 ZZZ= 0.0000 XYY= -0.1122 XXY= 0.0175 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0004 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5339 YYYY= -22.5329 ZZZZ= -6.6223 XXXY= 0.0004 XXXZ= 0.0000 YYYX= 0.0013 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5112 XXZZ= -5.0905 YYZZ= -5.0902 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0006 N-N= 7.426153166258D+00 E-N=-7.542510555893D+01 KE= 2.631799288892D+01 Symmetry A' KE= 2.631799288892D+01 Symmetry A" KE= 0.000000000000D+00 1|1| IMPERIAL COLLEGE-CHWS-106|FOpt|RB3LYP|6-31G(d,p)|B1H3|SMC112|11-D ec-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 integ ral=grid=ultrafine||Title Card Required||0,1|B,-0.0000012609,-0.001019 8119,0.|H,1.1904859762,0.064855038,0.|H,-0.5373858734,-1.0654266141,0. |H,-0.653098842,0.9964143881,0.||Version=EM64W-G09RevD.01|State=1-A'|H F=-26.6153236|RMSD=5.489e-010|RMSF=4.429e-005|Dipole=-0.0000062,0.0002 229,0.|Quadrupole=-0.5053375,-0.5056046,1.010942,-0.0007746,0.,0.|PG=C S [SG(B1H3)]||@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 11 14:04:49 2014.