Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 708. 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 02-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\accbh3_opt_1.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt b3lyp/3-21g 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=5,11=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=5,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -1.9263 0.71377 0.00582 H -1.63702 -0.40019 0.2662 H -1.20726 1.88787 0.71784 H -2.76298 0.93391 -0.79662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.18 estimate D2E/DX2 ! ! R2 R(1,3) 1.55 estimate D2E/DX2 ! ! R3 R(1,4) 1.18 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 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 -1.926301 0.713774 0.005819 2 1 0 -1.637016 -0.400190 0.266198 3 1 0 -1.207262 1.887872 0.717841 4 1 0 -2.762984 0.933908 -0.796617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.550000 2.371476 0.000000 4 H 1.180000 2.043820 2.371476 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.046250 2 1 0 0.000000 -1.021910 0.636250 3 1 0 0.000000 0.000000 -1.503750 4 1 0 0.000000 1.021910 0.636250 --------------------------------------------------------------------- Rotational constants (GHZ): 240.0915024 162.3426782 96.8533474 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.8967766772 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 15 RedAO= T EigKep= 5.91D-02 NBF= 9 0 2 4 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 2 4 ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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 (A1) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=889666. 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) = -26.4293245383 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0197 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.76091 -0.51277 -0.36899 -0.31992 Alpha virt. eigenvalues -- -0.08007 0.08140 0.18938 0.19061 0.39074 Alpha virt. eigenvalues -- 0.42109 0.45322 0.65827 0.99750 1.11910 Alpha virt. eigenvalues -- 1.14158 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.883115 0.392777 0.362475 0.392777 2 H 0.392777 0.629746 -0.014546 -0.029114 3 H 0.362475 -0.014546 0.677746 -0.014546 4 H 0.392777 -0.029114 -0.014546 0.629746 Mulliken charges: 1 1 B -0.031145 2 H 0.021137 3 H -0.011129 4 H 0.021137 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 38.4344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4701 Tot= 0.4701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6160 YY= -9.5029 ZZ= -9.7431 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3380 YY= -0.5489 ZZ= -0.7891 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.9720 XYY= 0.0000 XXY= 0.0000 XXZ= 0.6139 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.6362 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0428 YYYY= -23.2111 ZZZZ= -30.8723 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.3974 XXZZ= -6.9751 YYZZ= -9.3098 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.896776677168D+00 E-N=-7.369926527718D+01 KE= 2.591879287513D+01 Symmetry A1 KE= 2.444382526513D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.323433976320D-32 Symmetry B2 KE= 1.474967609999D+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 0.033209988 0.054227658 0.032885902 2 1 0.004582949 -0.004399167 0.004342853 3 1 -0.033941730 -0.055422499 -0.033610503 4 1 -0.003851208 0.005594007 -0.003618252 ------------------------------------------------------------------- Cartesian Forces: Max 0.055422499 RMS 0.029716463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073166661 RMS 0.028026882 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 0.26185 R2 0.00000 0.10131 R3 0.00000 0.00000 0.26185 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 0.10131 0.16000 0.16000 0.26185 Eigenvalues --- 0.26185 RFO step: Lambda=-3.88040050D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.572 Iteration 1 RMS(Cart)= 0.06926494 RMS(Int)= 0.03726665 Iteration 2 RMS(Cart)= 0.03230676 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.14D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.00623 0.00000 0.01186 0.01186 2.24174 R2 2.92908 -0.07317 0.00000 -0.29860 -0.29860 2.63048 R3 2.22988 0.00623 0.00000 0.01186 0.01186 2.24174 A1 2.09440 -0.00335 0.00000 -0.00964 -0.00964 2.08475 A2 2.09440 0.00671 0.00000 0.01929 0.01929 2.11368 A3 2.09440 -0.00335 0.00000 -0.00964 -0.00964 2.08475 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.073167 0.000450 NO RMS Force 0.028027 0.000300 NO Maximum Displacement 0.174502 0.001800 NO RMS Displacement 0.101243 0.001200 NO Predicted change in Energy=-1.759121D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.909553 0.741122 0.022404 2 1 0 -1.610996 -0.374943 0.291681 3 1 0 -1.263815 1.795530 0.661840 4 1 0 -2.749201 0.973655 -0.782685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.186275 0.000000 3 H 1.391989 2.229015 0.000000 4 H 1.186275 2.066033 2.229015 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.028198 2 1 0 0.000000 -1.033016 0.611401 3 1 0 0.000000 0.000000 -1.363791 4 1 0 0.000000 1.033016 0.611401 --------------------------------------------------------------------- Rotational constants (GHZ): 234.9566533 191.8174817 105.6033856 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.0925659178 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 15 RedAO= T EigKep= 6.01D-02 NBF= 9 0 2 4 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 2 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\accbh3_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (B1) (B1) (B2) (B2) (B2) ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=889666. 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) = -26.4495149739 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0178 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 0.027043209 0.044158097 0.026779302 2 1 0.001800949 -0.002533599 0.001693365 3 1 -0.026759467 -0.043694783 -0.026498329 4 1 -0.002084691 0.002070284 -0.001974338 ------------------------------------------------------------------- Cartesian Forces: Max 0.044158097 RMS 0.023718713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057684179 RMS 0.021894005 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.02D-02 DEPred=-1.76D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.15D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26268 R2 0.00054 0.05147 R3 0.00083 0.00054 0.26268 A1 -0.00089 0.00216 -0.00089 0.16080 A2 0.00178 -0.00433 0.00178 -0.00159 0.16318 A3 -0.00089 0.00216 -0.00089 0.00080 -0.00159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16080 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05122 0.16000 0.16493 0.26185 Eigenvalues --- 0.26361 RFO step: Lambda=-4.18948390D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.37273. Iteration 1 RMS(Cart)= 0.06224696 RMS(Int)= 0.08688168 Iteration 2 RMS(Cart)= 0.06546077 RMS(Int)= 0.01128878 Iteration 3 RMS(Cart)= 0.00977635 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.36D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24174 0.00322 0.01628 -0.00840 0.00788 2.24961 R2 2.63048 -0.05768 -0.40990 -0.01997 -0.42987 2.20061 R3 2.24174 0.00322 0.01628 -0.00840 0.00788 2.24961 A1 2.08475 -0.00110 -0.01324 0.01925 0.00601 2.09076 A2 2.11368 0.00219 0.02647 -0.03849 -0.01202 2.10166 A3 2.08475 -0.00110 -0.01324 0.01925 0.00601 2.09076 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.057684 0.000450 NO RMS Force 0.021894 0.000300 NO Maximum Displacement 0.238295 0.001800 NO RMS Displacement 0.137382 0.001200 NO Predicted change in Energy=-2.005539D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.881254 0.787331 0.050427 2 1 0 -1.586480 -0.335059 0.315955 3 1 0 -1.341041 1.669430 0.585368 4 1 0 -2.724790 1.013662 -0.758509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.190444 0.000000 3 H 1.164513 2.037351 0.000000 4 H 1.190444 2.066221 2.037351 0.000000 Stoichiometry BH3 Framework group C2V[C2(BH),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Omega: Change in point group or standard orientation. Old FWG=C02V [C2(H1B1),SGV(H2)] New FWG=C02V [C2(B1H1),SGV(H2)] Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.002304 2 1 0 0.000000 -1.033111 0.589168 3 1 0 0.000000 0.000000 -1.166817 4 1 0 0.000000 1.033111 0.589168 --------------------------------------------------------------------- Rotational constants (GHZ): 243.9288051 234.9137353 119.6682039 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4928907248 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 15 RedAO= T EigKep= 5.71D-02 NBF= 9 0 2 4 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 2 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\accbh3_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (B1) (B1) (B2) (B2) (B2) ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=889666. 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) = -26.4618165836 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0115 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 -0.005750103 -0.009389182 -0.005693989 2 1 -0.000008860 -0.002053852 -0.000042305 3 1 0.007215367 0.011781770 0.007144954 4 1 -0.001456404 -0.000338737 -0.001408659 ------------------------------------------------------------------- Cartesian Forces: Max 0.011781770 RMS 0.005802329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015553842 RMS 0.005988922 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.23D-02 DEPred=-2.01D-02 R= 6.13D-01 TightC=F SS= 1.41D+00 RLast= 4.30D-01 DXNew= 8.4853D-01 1.2908D+00 Trust test= 6.13D-01 RLast= 4.30D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26239 R2 0.00172 0.17095 R3 0.00054 0.00172 0.26239 A1 -0.00096 0.00608 -0.00096 0.16088 A2 0.00193 -0.01216 0.00193 -0.00176 0.16352 A3 -0.00096 0.00608 -0.00096 0.00088 -0.00176 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16088 D1 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.15281 0.16000 0.18327 0.26185 Eigenvalues --- 0.26309 RFO step: Lambda=-4.30760373D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.13423. Iteration 1 RMS(Cart)= 0.02065000 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.87D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24961 0.00192 -0.00106 0.00843 0.00737 2.25698 R2 2.20061 0.01555 0.05770 -0.00004 0.05766 2.25827 R3 2.24961 0.00192 -0.00106 0.00843 0.00737 2.25698 A1 2.09076 0.00054 -0.00081 0.00250 0.00170 2.09246 A2 2.10166 -0.00108 0.00161 -0.00501 -0.00339 2.09827 A3 2.09076 0.00054 -0.00081 0.00250 0.00170 2.09246 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.015554 0.000450 NO RMS Force 0.005989 0.000300 NO Maximum Displacement 0.035403 0.001800 NO RMS Displacement 0.020652 0.001200 NO Predicted change in Energy=-6.259371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.883935 0.782952 0.047771 2 1 0 -1.589567 -0.343788 0.312838 3 1 0 -1.329567 1.688164 0.596730 4 1 0 -2.730495 1.008035 -0.764098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194344 0.000000 3 H 1.195027 2.068097 0.000000 4 H 1.194344 2.070975 2.068097 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Omega: Change in point group or standard orientation. Old FWG=C02V [C2(B1H1),SGV(H2)] New FWG=C02V [C2(H1B1),SGV(H2)] Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000587 2 1 0 0.000000 -1.035487 0.595753 3 1 0 0.000000 0.000000 -1.194440 4 1 0 0.000000 1.035487 0.595753 --------------------------------------------------------------------- Rotational constants (GHZ): 234.7049660 233.8366084 117.1349913 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4120486476 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 15 RedAO= T EigKep= 5.82D-02 NBF= 9 0 2 4 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 2 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\accbh3_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (B1) (B1) (B2) (B2) (B2) ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=889666. 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) = -26.4622627800 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0130 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 0.000279385 0.000456200 0.000276659 2 1 -0.000148777 -0.000037891 -0.000143954 3 1 -0.000127370 -0.000207978 -0.000126127 4 1 -0.000003239 -0.000210331 -0.000006578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456200 RMS 0.000209501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312782 RMS 0.000179003 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 Update second derivatives using D2CorX and points 2 3 4 DE= -4.46D-04 DEPred=-6.26D-04 R= 7.13D-01 TightC=F SS= 1.41D+00 RLast= 5.87D-02 DXNew= 1.4270D+00 1.7623D-01 Trust test= 7.13D-01 RLast= 5.87D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25903 R2 0.00166 0.27363 R3 -0.00281 0.00166 0.25903 A1 -0.00260 0.00253 -0.00260 0.16030 A2 0.00520 -0.00506 0.00520 -0.00060 0.16121 A3 -0.00260 0.00253 -0.00260 0.00030 -0.00060 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16030 D1 0.00000 0.00230 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.16000 0.16060 0.25689 0.26185 Eigenvalues --- 0.27417 RFO step: Lambda=-9.84248498D-07 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01680. Iteration 1 RMS(Cart)= 0.00085066 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.73D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25698 -0.00003 -0.00012 0.00005 -0.00007 2.25691 R2 2.25827 -0.00027 -0.00097 -0.00016 -0.00113 2.25715 R3 2.25698 -0.00003 -0.00012 0.00005 -0.00007 2.25691 A1 2.09246 0.00016 -0.00003 0.00101 0.00098 2.09344 A2 2.09827 -0.00031 0.00006 -0.00201 -0.00196 2.09631 A3 2.09246 0.00016 -0.00003 0.00101 0.00098 2.09344 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000179 0.000300 YES Maximum Displacement 0.001257 0.001800 YES RMS Displacement 0.000851 0.001200 YES Predicted change in Energy=-6.067163D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1943 -DE/DX = 0.0 ! ! R2 R(1,3) 1.195 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.1943 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.889 -DE/DX = 0.0002 ! ! A2 A(2,1,4) 120.222 -DE/DX = -0.0003 ! ! A3 A(3,1,4) 119.889 -DE/DX = 0.0002 ! ! 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 -1.883935 0.782952 0.047771 2 1 0 -1.589567 -0.343788 0.312838 3 1 0 -1.329567 1.688164 0.596730 4 1 0 -2.730495 1.008035 -0.764098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194344 0.000000 3 H 1.195027 2.068097 0.000000 4 H 1.194344 2.070975 2.068097 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000587 2 1 0 0.000000 -1.035487 0.595753 3 1 0 0.000000 0.000000 -1.194440 4 1 0 0.000000 1.035487 0.595753 --------------------------------------------------------------------- Rotational constants (GHZ): 234.7049660 233.8366084 117.1349913 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.73055 -0.51761 -0.35710 -0.35647 Alpha virt. eigenvalues -- -0.07459 0.18808 0.18899 0.19182 0.40217 Alpha virt. eigenvalues -- 0.40248 0.46359 0.60790 1.09324 1.14187 Alpha virt. eigenvalues -- 1.14300 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849460 0.401095 0.400950 0.401095 2 H 0.401095 0.627957 -0.023425 -0.023170 3 H 0.400950 -0.023425 0.628386 -0.023425 4 H 0.401095 -0.023170 -0.023425 0.627957 Mulliken charges: 1 1 B -0.052600 2 H 0.017543 3 H 0.017514 4 H 0.017543 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.5371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0024 Tot= 0.0024 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2613 YY= -9.3110 ZZ= -9.3188 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3691 YY= -0.6806 ZZ= -0.6885 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0762 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0018 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0790 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.4140 YYYY= -23.5578 ZZZZ= -23.5431 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.3510 XXZZ= -5.3464 YYZZ= -7.8525 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.412048647608D+00 E-N=-7.496115426309D+01 KE= 2.612350885181D+01 Symmetry A1 KE= 2.468195055723D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.266658343237D-30 Symmetry B2 KE= 1.441558294581D+00 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RB3LYP|3-21G|B1H3|ACC212|02-Mar-20 15|0||# opt b3lyp/3-21g geom=connectivity integral=grid=ultrafine||Tit le Card Required||0,1|B,-1.8839354033,0.7829521565,0.0477711862|H,-1.5 895668068,-0.3437882461,0.3128381228|H,-1.329567175,1.6881644925,0.596 7295036|H,-2.7304949892,1.0080353758,-0.7640980756||Version=EM64W-G09R evD.01|State=1-A1|HF=-26.4622628|RMSD=5.938e-009|RMSF=2.095e-004|Dipol e=-0.0004308,-0.0007035,-0.0004266|Quadrupole=0.2261693,-0.5091601,0.2 829908,0.0104638,-0.7625618,-0.015027|PG=C02V [C2(H1B1),SGV(H2)]||@ 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 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 02 14:36:30 2015.