Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1212. 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-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ms3412\Desktop\3rd year comp lab\MS_bh3_opt.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq 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 -2.78689 2.90164 0. H -1.24689 2.90164 0. H -3.55189 4.22666 0. H -3.56189 1.5593 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.53 estimate D2E/DX2 ! ! R3 R(1,4) 1.55 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 -2.786885 2.901639 0.000000 2 1 0 -1.246885 2.901639 0.000000 3 1 0 -3.551885 4.226658 0.000000 4 1 0 -3.561885 1.559300 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.540000 0.000000 3 H 1.530000 2.658703 0.000000 4 H 1.550000 2.676023 2.667377 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 0.002165 0.000000 2 1 0 1.540000 0.002165 0.000000 3 1 0 -0.765000 1.327184 0.000000 4 1 0 -0.775000 -1.340174 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.0224545 139.9085713 70.4787940 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 5.7496404592 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= 4.18D-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) = -26.5169826541 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0353 ********************************************************************** 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 -- -6.86646 -0.46652 -0.32037 -0.31859 Alpha virt. eigenvalues -- -0.08111 0.02023 0.08937 0.09200 0.41476 Alpha virt. eigenvalues -- 0.42477 0.42662 0.54083 0.78193 0.81057 Alpha virt. eigenvalues -- 0.81064 1.20497 1.20754 1.33031 1.33649 Alpha virt. eigenvalues -- 1.34454 2.02431 2.11477 2.12818 2.13284 Alpha virt. eigenvalues -- 2.19987 2.20394 2.46764 2.64726 2.65980 Alpha virt. eigenvalues -- 3.46256 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.818437 0.345025 0.346048 0.343987 2 H 0.345025 0.731899 -0.014256 -0.013834 3 H 0.346048 -0.014256 0.729698 -0.014043 4 H 0.343987 -0.013834 -0.014043 0.734111 Mulliken charges: 1 1 B 0.146503 2 H -0.048834 3 H -0.047447 4 H -0.050222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 46.2662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0267 Z= 0.0000 Tot= 0.0267 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9843 YY= -9.9844 ZZ= -8.0863 XY= -0.0122 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6326 YY= -0.6327 ZZ= 1.2653 XY= -0.0122 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5722 YYY= 0.0749 ZZZ= 0.0000 XYY= -0.5718 XXY= 0.0250 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0301 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8088 YYYY= -34.8096 ZZZZ= -8.5781 XXXY= -0.1292 XXXZ= 0.0000 YYYX= -0.1123 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.6031 XXZZ= -7.8452 YYZZ= -7.8453 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0468 N-N= 5.749640459210D+00 E-N=-7.133524991851D+01 KE= 2.561301536045D+01 Symmetry A' KE= 2.561301536045D+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 0.000027033 -0.000777068 0.000000000 2 1 -0.075980784 -0.000104521 0.000000000 3 1 0.037662013 -0.065339703 0.000000000 4 1 0.038291738 0.066221292 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.075980784 RMS 0.037983457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076495190 RMS 0.049731193 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 0.10358 R2 0.00000 0.10591 R3 0.00000 0.00000 0.10131 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 0.10358 0.10591 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-8.96189576D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.11338571 RMS(Int)= 0.00000908 Iteration 2 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.30D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.07598 0.00000 -0.17322 -0.17322 2.73696 R2 2.89128 -0.07542 0.00000 -0.16988 -0.16988 2.72140 R3 2.92908 -0.07650 0.00000 -0.17645 -0.17645 2.75262 A1 2.09440 0.00015 0.00000 0.00027 0.00027 2.09467 A2 2.09440 -0.00015 0.00000 -0.00027 -0.00027 2.09413 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.076495 0.000450 NO RMS Force 0.049731 0.000300 NO Maximum Displacement 0.173203 0.001800 NO RMS Displacement 0.113386 0.001200 NO Predicted change in Energy=-3.481175D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.786878 2.900983 0.000000 2 1 0 -1.338540 2.900724 0.000000 3 1 0 -3.507043 4.148083 0.000000 4 1 0 -3.515080 1.639446 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.448338 0.000000 3 H 1.440102 2.501661 0.000000 4 H 1.456624 2.515581 2.508650 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 0.001837 0.000000 2 1 0 1.448336 0.004357 0.000000 3 1 0 -0.722556 1.247553 0.000000 4 1 0 -0.725779 -1.261095 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 160.3887738 158.3466174 79.6805768 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 6.1134149544 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= 4.09D-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\ms3412\Desktop\3rd year comp lab\MS_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000959 Ang= -0.11 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") ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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=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) = -26.5546974482 A.U. after 9 cycles NFock= 9 Conv=0.32D-09 -V/T= 2.0316 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 0.000024937 -0.001448548 0.000000000 2 1 -0.068281498 -0.000081974 0.000000000 3 1 0.033639108 -0.058348911 0.000000000 4 1 0.034617452 0.059879433 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.068281498 RMS 0.034137672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069165833 RMS 0.044693382 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= -3.77D-02 DEPred=-3.48D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.08386 R2 -0.01910 0.08744 R3 -0.02030 -0.01973 0.08046 A1 0.00004 0.00004 0.00004 0.16000 A2 -0.00004 -0.00004 -0.00004 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= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13093125 RMS(Int)= 0.09588501 Iteration 2 RMS(Cart)= 0.09585988 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.20D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73696 -0.06828 -0.34643 0.00000 -0.34643 2.39053 R2 2.72140 -0.06735 -0.33976 0.00000 -0.33976 2.38164 R3 2.75262 -0.06917 -0.35291 0.00000 -0.35291 2.39971 A1 2.09467 0.00013 0.00054 0.00000 0.00054 2.09521 A2 2.09413 -0.00013 -0.00053 0.00000 -0.00053 2.09359 A3 2.09439 0.00000 -0.00001 0.00000 -0.00001 2.09439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.069166 0.000450 NO RMS Force 0.044693 0.000300 NO Maximum Displacement 0.346406 0.001800 NO RMS Displacement 0.226771 0.001200 NO Predicted change in Energy=-6.295345D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.786864 2.899635 0.000000 2 1 0 -1.521850 2.898956 0.000000 3 1 0 -3.417316 3.990921 0.000000 4 1 0 -3.421511 1.799726 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.265014 0.000000 3 H 1.260307 2.187505 0.000000 4 H 1.269873 2.194771 2.191199 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 0.001163 0.000000 2 1 0 1.264968 0.012004 0.000000 3 1 0 -0.640364 1.086662 0.000000 4 1 0 -0.624603 -1.104481 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 209.6900892 208.0903688 104.4435831 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 6.9990860148 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= 3.93D-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\ms3412\Desktop\3rd year comp lab\MS_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003594 Ang= -0.41 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") ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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=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) = -26.6088850120 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0189 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 -0.000002590 -0.002630578 0.000000000 2 1 -0.029383008 -0.000020754 0.000000000 3 1 0.013915461 -0.024124938 0.000000000 4 1 0.015470137 0.026776270 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.029383008 RMS 0.014725907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030923995 RMS 0.019255091 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 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.10649 R2 0.00340 0.10980 R3 0.00241 0.00288 0.10322 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 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10176 0.10445 0.11330 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-4.59158534D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.41220. Iteration 1 RMS(Cart)= 0.09386887 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.17D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39053 -0.02938 -0.14280 0.00018 -0.14262 2.24791 R2 2.38164 -0.02785 -0.14005 0.01455 -0.12550 2.25614 R3 2.39971 -0.03092 -0.14547 -0.01522 -0.16069 2.23903 A1 2.09521 0.00004 0.00022 -0.00007 0.00015 2.09535 A2 2.09359 -0.00004 -0.00022 0.00008 -0.00014 2.09345 A3 2.09439 0.00000 0.00000 0.00000 -0.00001 2.09438 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.030924 0.000450 NO RMS Force 0.019255 0.000300 NO Maximum Displacement 0.142729 0.001800 NO RMS Displacement 0.093869 0.001200 NO Predicted change in Energy=-9.200248D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.786924 2.895631 0.000000 2 1 0 -1.597379 2.894878 0.000000 3 1 0 -3.384209 3.929383 0.000000 4 1 0 -3.379028 1.869345 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.189545 0.000000 3 H 1.193898 2.064694 0.000000 4 H 1.184841 2.055721 2.060044 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 -0.000839 0.000000 2 1 0 1.189238 0.026188 0.000000 3 1 0 -0.621264 1.018682 0.000000 4 1 0 -0.567975 -1.040673 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 237.4929014 235.1155179 118.1491151 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 7.4441637322 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= 3.58D-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\ms3412\Desktop\3rd year comp lab\MS_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 0.000000 -0.007124 Ang= -0.82 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") ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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=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) = -26.6152933389 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0110 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 0.000104075 0.003512884 0.000000000 2 1 0.001347229 0.000168199 0.000000000 3 1 0.000434140 -0.000578341 0.000000000 4 1 -0.001885443 -0.003102743 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003512884 RMS 0.001524778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003629750 RMS 0.001491765 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.41D-03 DEPred=-9.20D-03 R= 6.97D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4644D-01 Trust test= 6.97D-01 RLast= 2.49D-01 DXMaxT set to 7.46D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14022 R2 0.03179 0.13359 R3 0.04196 0.03630 0.14945 A1 -0.00049 -0.00043 -0.00055 0.16000 A2 0.00048 0.00042 0.00054 0.00000 0.16000 A3 0.00001 0.00001 0.00001 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10254 0.10524 0.15998 0.16000 Eigenvalues --- 0.21551 RFO step: Lambda=-7.66969723D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04326. Iteration 1 RMS(Cart)= 0.00926817 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.17D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24791 0.00135 0.00617 -0.00248 0.00369 2.25161 R2 2.25614 -0.00072 0.00543 -0.02009 -0.01466 2.24148 R3 2.23903 0.00363 0.00695 0.01796 0.02492 2.26394 A1 2.09535 -0.00019 -0.00001 -0.00113 -0.00114 2.09421 A2 2.09345 0.00019 0.00001 0.00111 0.00112 2.09457 A3 2.09438 0.00000 0.00000 0.00002 0.00002 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003630 0.000450 NO RMS Force 0.001492 0.000300 NO Maximum Displacement 0.013233 0.001800 NO RMS Displacement 0.009269 0.001200 NO Predicted change in Energy=-5.556265D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.786740 2.899830 0.000000 2 1 0 -1.595242 2.899972 0.000000 3 1 0 -3.379747 3.927093 0.000000 4 1 0 -3.385812 1.862343 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191499 0.000000 3 H 1.186139 2.058989 0.000000 4 H 1.198026 2.069497 2.064759 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 0.001262 0.000000 2 1 0 1.189526 0.069787 0.000000 3 1 0 -0.650986 0.992798 0.000000 4 1 0 -0.538540 -1.068897 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.7160982 233.9452578 117.6612609 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 7.4288478463 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\ms3412\Desktop\3rd year comp lab\MS_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.000000 0.000000 -0.017033 Ang= -1.95 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) = -26.6152917674 A.U. after 7 cycles NFock= 7 Conv=0.92D-09 -V/T= 2.0112 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 -0.000220233 -0.004640865 0.000000000 2 1 0.000394751 -0.000140819 0.000000000 3 1 -0.001548818 0.002527051 0.000000000 4 1 0.001374300 0.002254633 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004640865 RMS 0.001768207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002962895 RMS 0.001509642 Search for a local minimum. Step number 5 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 3 5 4 DE= 1.57D-06 DEPred=-5.56D-05 R=-2.83D-02 Trust test=-2.83D-02 RLast= 2.92D-02 DXMaxT set to 3.73D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13259 R2 0.02556 0.18814 R3 0.03363 -0.04046 0.22243 A1 0.00000 0.00391 -0.00464 0.16023 A2 -0.00003 -0.00370 0.00433 -0.00022 0.16020 A3 0.00003 -0.00021 0.00032 -0.00002 0.00002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50895. Iteration 1 RMS(Cart)= 0.00471760 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.74D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25161 0.00039 -0.00188 0.00000 -0.00188 2.24973 R2 2.24148 0.00296 0.00746 0.00000 0.00746 2.24894 R3 2.26394 -0.00264 -0.01268 0.00000 -0.01268 2.25126 A1 2.09421 0.00016 0.00058 0.00000 0.00058 2.09479 A2 2.09457 -0.00015 -0.00057 0.00000 -0.00057 2.09400 A3 2.09440 -0.00001 -0.00001 0.00000 -0.00001 2.09439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002963 0.000450 NO RMS Force 0.001510 0.000300 NO Maximum Displacement 0.006734 0.001800 NO RMS Displacement 0.004717 0.001200 NO Predicted change in Energy=-2.567414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.786834 2.897693 0.000000 2 1 0 -1.596330 2.897379 0.000000 3 1 0 -3.382017 3.928259 0.000000 4 1 0 -3.382359 1.865906 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.190504 0.000000 3 H 1.190088 2.061891 0.000000 4 H 1.191316 2.062483 2.062353 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 0.000194 0.000000 2 1 0 1.180262 0.156024 0.000000 3 1 0 -0.725207 0.943795 0.000000 4 1 0 -0.455055 -1.100787 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.9033159 235.7389749 117.9105584 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 7.4365475326 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= 3.59D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ms3412\Desktop\3rd year comp lab\MS_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998538 0.000000 0.000000 -0.054063 Ang= -6.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999314 0.000000 0.000000 -0.037047 Ang= -4.25 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) = -26.6153193390 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0111 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 -0.000089905 -0.000520051 0.000000000 2 1 0.000878449 0.000016430 0.000000000 3 1 -0.000530131 0.000931104 0.000000000 4 1 -0.000258413 -0.000427483 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931104 RMS 0.000451663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001071425 RMS 0.000556744 Search for a local minimum. Step number 6 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 3 5 4 6 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14291 R2 0.03884 0.20256 R3 0.03997 -0.03251 0.23038 A1 -0.00021 0.00347 -0.00485 0.16020 A2 0.00022 -0.00324 0.00461 -0.00019 0.16017 A3 -0.00002 -0.00023 0.00024 -0.00001 0.00001 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10368 0.15964 0.16000 0.21835 Eigenvalues --- 0.25456 RFO step: Lambda=-9.94994541D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00018. Iteration 1 RMS(Cart)= 0.00250163 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.70D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24973 0.00088 0.00000 0.00425 0.00425 2.25398 R2 2.24894 0.00107 0.00000 0.00482 0.00482 2.25376 R3 2.25126 0.00050 0.00000 0.00210 0.00210 2.25336 A1 2.09479 -0.00002 0.00000 -0.00014 -0.00014 2.09465 A2 2.09400 0.00002 0.00000 0.00016 0.00016 2.09416 A3 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001071 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.004058 0.001800 NO RMS Displacement 0.002502 0.001200 NO Predicted change in Energy=-4.974974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.786935 2.897338 0.000000 2 1 0 -1.594183 2.897142 0.000000 3 1 0 -3.383348 3.930137 0.000000 4 1 0 -3.383075 1.864620 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192753 0.000000 3 H 1.192637 2.065960 0.000000 4 H 1.192429 2.065487 2.065517 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000029 0.000000 2 1 0 0.586362 -1.038643 0.000000 3 1 0 0.606014 1.027224 0.000000 4 1 0 -1.192376 0.011275 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1122784 234.9730228 117.5213150 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 7.4242610798 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\ms3412\Desktop\3rd year comp lab\MS_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.828642 0.000000 0.000000 0.559779 Ang= 68.08 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) = -26.6153234989 A.U. after 6 cycles NFock= 6 Conv=0.42D-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 0.000097603 0.000059024 0.000000000 2 1 -0.000203080 0.000020743 0.000000000 3 1 0.000087709 -0.000124463 0.000000000 4 1 0.000017768 0.000044697 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203080 RMS 0.000081741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203084 RMS 0.000098293 Search for a local minimum. Step number 7 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 3 5 4 6 7 DE= -4.16D-06 DEPred=-4.97D-06 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 6.76D-03 DXNew= 6.2768D-01 2.0286D-02 Trust test= 8.36D-01 RLast= 6.76D-03 DXMaxT set to 3.73D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16655 R2 0.05657 0.21657 R3 0.04849 -0.02800 0.22581 A1 0.00217 0.00569 -0.00246 0.16006 A2 -0.00165 -0.00501 0.00258 -0.00004 0.16003 A3 -0.00052 -0.00068 -0.00012 -0.00002 0.00001 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 1 0 -1 1 0 1 0 Eigenvalues --- 0.00230 0.10402 0.15924 0.16000 0.25021 Eigenvalues --- 0.25555 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.37681145D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85506 0.14494 Iteration 1 RMS(Cart)= 0.00041479 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.14D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25398 -0.00020 -0.00062 -0.00045 -0.00106 2.25291 R2 2.25376 -0.00015 -0.00070 0.00028 -0.00042 2.25334 R3 2.25336 -0.00005 -0.00030 0.00027 -0.00004 2.25333 A1 2.09465 -0.00003 0.00002 -0.00015 -0.00013 2.09452 A2 2.09416 0.00002 -0.00002 0.00013 0.00011 2.09426 A3 2.09438 0.00001 0.00000 0.00002 0.00003 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.000867 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-1.436186D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1928 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.1926 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.1924 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0146 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9864 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.999 -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 -2.786935 2.897338 0.000000 2 1 0 -1.594183 2.897142 0.000000 3 1 0 -3.383348 3.930137 0.000000 4 1 0 -3.383075 1.864620 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192753 0.000000 3 H 1.192637 2.065960 0.000000 4 H 1.192429 2.065487 2.065517 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000029 0.000000 2 1 0 0.586362 -1.038643 0.000000 3 1 0 0.606014 1.027224 0.000000 4 1 0 -1.192376 0.011275 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1122784 234.9730228 117.5213150 ********************************************************************** 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 -- -6.77149 -0.51249 -0.35078 -0.35075 Alpha virt. eigenvalues -- -0.06607 0.16827 0.17921 0.17924 0.38117 Alpha virt. eigenvalues -- 0.38120 0.44411 0.47392 0.90313 0.90320 Alpha virt. eigenvalues -- 0.91282 1.17084 1.17087 1.57580 1.62013 Alpha virt. eigenvalues -- 1.62052 2.00619 2.21177 2.39200 2.39212 Alpha virt. eigenvalues -- 2.55150 2.55181 3.00121 3.24405 3.24443 Alpha virt. eigenvalues -- 3.46291 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673107 0.410750 0.410764 0.410782 2 H 0.410750 0.671623 -0.025396 -0.025424 3 H 0.410764 -0.025396 0.671584 -0.025418 4 H 0.410782 -0.025424 -0.025418 0.671570 Mulliken charges: 1 1 B 0.094597 2 H -0.031554 3 H -0.031534 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): = 33.8351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0182 YY= -9.0179 ZZ= -6.9784 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6800 YY= -0.6797 ZZ= 1.3597 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1147 YYY= -0.0028 ZZZ= 0.0000 XYY= 0.1134 XXY= 0.0034 XXZ= 0.0000 XZZ= -0.0004 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5396 YYYY= -22.5467 ZZZZ= -6.6241 XXXY= 0.0004 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5144 XXZZ= -5.0918 YYZZ= -5.0932 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 7.424261079802D+00 E-N=-7.542057865802D+01 KE= 2.631707523110D+01 Symmetry A' KE= 2.631707523110D+01 Symmetry A" KE= 3.294117839845D-65 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d,p)|B1H3|MS3412|11-N ov-2014|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||BH3 Optimisation||0,1|B,-2.7869354115,2.8973375092,0.|H,-1 .59418289,2.8971420655,0.|H,-3.3833480936,3.9301370896,0.|H,-3.3830745 65,1.8646200358,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-26.6153235 |RMSD=4.193e-009|RMSF=8.174e-005|Dipole=-0.000108,-0.0000425,0.|Quadru pole=-0.505518,-0.5053984,1.0109164,-0.000163,0.,0.|PG=CS [SG(B1H3)]|| @ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 11 13:31:39 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ms3412\Desktop\3rd year comp lab\MS_bh3_opt.chk" ---------------- BH3 Optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. B,0,-2.7869354115,2.8973375092,0. H,0,-1.59418289,2.8971420655,0. H,0,-3.3833480936,3.9301370896,0. H,0,-3.383074565,1.8646200358,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1928 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1926 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1924 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0146 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.9864 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.999 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -2.786935 2.897338 0.000000 2 1 0 -1.594183 2.897142 0.000000 3 1 0 -3.383348 3.930137 0.000000 4 1 0 -3.383075 1.864620 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192753 0.000000 3 H 1.192637 2.065960 0.000000 4 H 1.192429 2.065487 2.065517 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000029 0.000000 2 1 0 0.586362 -1.038643 0.000000 3 1 0 0.606014 1.027224 0.000000 4 1 0 -1.192376 0.011275 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1122784 234.9730228 117.5213150 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 7.4242610798 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\ms3412\Desktop\3rd year comp lab\MS_bh3_opt.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 (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) = -26.6153234989 A.U. after 1 cycles NFock= 1 Conv=0.20D-09 -V/T= 2.0113 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 30 NOA= 4 NOB= 4 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=970426. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 6.93D-16 6.67D-09 XBig12= 8.59D+00 2.15D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 6.93D-16 6.67D-09 XBig12= 3.59D-02 1.06D-01. 12 vectors produced by pass 2 Test12= 6.93D-16 6.67D-09 XBig12= 1.91D-05 1.69D-03. 11 vectors produced by pass 3 Test12= 6.93D-16 6.67D-09 XBig12= 9.48D-09 3.08D-05. 10 vectors produced by pass 4 Test12= 6.93D-16 6.67D-09 XBig12= 1.32D-12 5.86D-07. 3 vectors produced by pass 5 Test12= 6.93D-16 6.67D-09 XBig12= 3.63D-16 9.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 60 with 12 vectors. Isotropic polarizability for W= 0.000000 13.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -6.77149 -0.51249 -0.35078 -0.35075 Alpha virt. eigenvalues -- -0.06607 0.16827 0.17921 0.17924 0.38117 Alpha virt. eigenvalues -- 0.38120 0.44411 0.47392 0.90313 0.90320 Alpha virt. eigenvalues -- 0.91282 1.17084 1.17087 1.57580 1.62013 Alpha virt. eigenvalues -- 1.62052 2.00619 2.21177 2.39200 2.39212 Alpha virt. eigenvalues -- 2.55150 2.55181 3.00121 3.24405 3.24443 Alpha virt. eigenvalues -- 3.46291 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673107 0.410750 0.410764 0.410782 2 H 0.410750 0.671623 -0.025396 -0.025424 3 H 0.410764 -0.025396 0.671584 -0.025418 4 H 0.410782 -0.025424 -0.025418 0.671570 Mulliken charges: 1 1 B 0.094597 2 H -0.031554 3 H -0.031534 4 H -0.031510 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513782 2 H -0.171277 3 H -0.171252 4 H -0.171253 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0182 YY= -9.0179 ZZ= -6.9784 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6800 YY= -0.6797 ZZ= 1.3597 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1147 YYY= -0.0028 ZZZ= 0.0000 XYY= 0.1134 XXY= 0.0034 XXZ= 0.0000 XZZ= -0.0004 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5396 YYYY= -22.5467 ZZZZ= -6.6241 XXXY= 0.0004 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5144 XXZZ= -5.0918 YYZZ= -5.0932 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 7.424261079802D+00 E-N=-7.542057866304D+01 KE= 2.631707523326D+01 Symmetry A' KE= 2.631707523326D+01 Symmetry A" KE= 6.058345819748D-65 Exact polarizability: 15.874 0.000 15.879 0.000 0.000 8.186 Approx polarizability: 18.736 0.000 18.743 0.000 0.000 10.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 0.0007 0.0010 28.3915 39.7552 44.5334 Low frequencies --- 1163.4869 1213.3978 1213.5900 Diagonal vibrational polarizability: 0.7186463 0.7197208 1.8391318 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 1163.4868 1213.3977 1213.5900 Red. masses -- 1.2531 1.1072 1.1071 Frc consts -- 0.9994 0.9604 0.9607 IR Inten -- 92.5130 14.0889 14.0701 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 -0.05 0.09 0.00 0.09 0.05 0.00 2 1 0.00 0.00 -0.57 -0.05 0.06 0.00 -0.70 -0.40 0.00 3 1 0.00 0.00 -0.57 0.62 -0.31 0.00 -0.32 0.27 0.00 4 1 0.00 0.00 -0.57 -0.05 -0.71 0.00 0.07 -0.39 0.00 4 5 6 A' A' A' Frequencies -- 2580.7644 2713.1030 2714.3642 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9549 4.8892 4.8938 IR Inten -- 0.0055 126.4193 126.3654 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 -0.02 0.11 0.00 0.11 0.02 0.00 2 1 0.29 -0.51 0.00 0.38 -0.67 0.00 -0.11 0.23 0.00 3 1 0.29 0.50 0.00 -0.32 -0.52 0.00 -0.26 -0.47 0.00 4 1 -0.57 0.01 0.00 0.17 0.01 0.00 -0.80 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 14.03278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.67608 7.68063 15.35671 X 0.03820 0.99927 0.00000 Y 0.99927 -0.03820 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 11.28360 11.27691 5.64013 Rotational constants (GHZ): 235.11228 234.97302 117.52131 Zero-point vibrational energy 69375.7 (Joules/Mol) 16.58118 (Kcal/Mol) Vibrational temperatures: 1674.00 1745.81 1746.08 3713.14 3903.55 (Kelvin) 3905.36 Zero-point correction= 0.026424 (Hartree/Particle) Thermal correction to Energy= 0.029308 Thermal correction to Enthalpy= 0.030252 Thermal correction to Gibbs Free Energy= 0.007180 Sum of electronic and zero-point Energies= -26.588900 Sum of electronic and thermal Energies= -26.586016 Sum of electronic and thermal Enthalpies= -26.585072 Sum of electronic and thermal Free Energies= -26.608144 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.391 6.587 48.559 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 14.568 Vibrational 16.613 0.625 0.126 Q Log10(Q) Ln(Q) Total Bot 0.498238D-03 -3.302563 -7.604432 Total V=0 0.710418D+09 8.851514 20.381364 Vib (Bot) 0.707950D-12 -12.149997 -27.976403 Vib (V=0) 0.100944D+01 0.004079 0.009393 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.340615D+03 2.532264 5.830753 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000097603 0.000059025 0.000000000 2 1 -0.000203081 0.000020743 0.000000000 3 1 0.000087709 -0.000124464 0.000000000 4 1 0.000017768 0.000044696 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203081 RMS 0.000081741 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000203084 RMS 0.000098293 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25018 R2 0.00183 0.25032 R3 0.00183 0.00183 0.25058 A1 0.00425 0.00425 -0.00850 0.05657 A2 0.00426 -0.00850 0.00425 -0.02829 0.05658 A3 -0.00850 0.00426 0.00425 -0.02828 -0.02830 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.05658 D1 0.00000 0.05137 ITU= 0 Eigenvalues --- 0.05137 0.08386 0.08389 0.24940 0.24963 Eigenvalues --- 0.25403 Angle between quadratic step and forces= 11.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041173 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.37D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25398 -0.00020 0.00000 -0.00081 -0.00081 2.25317 R2 2.25376 -0.00015 0.00000 -0.00059 -0.00059 2.25317 R3 2.25336 -0.00005 0.00000 -0.00019 -0.00019 2.25317 A1 2.09465 -0.00003 0.00000 -0.00025 -0.00025 2.09440 A2 2.09416 0.00002 0.00000 0.00024 0.00024 2.09439 A3 2.09438 0.00001 0.00000 0.00002 0.00002 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.000710 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-1.365987D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1928 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.1926 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.1924 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0146 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9864 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.999 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RB3LYP|6-31G(d,p)|B1H3|MS3412|11-N ov-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||BH3 Optimisation||0,1|B,-2.7869354115,2.8973375092,0.|H,- 1.59418289,2.8971420655,0.|H,-3.3833480936,3.9301370896,0.|H,-3.383074 565,1.8646200358,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-26.615323 5|RMSD=2.007e-010|RMSF=8.174e-005|ZeroPoint=0.0264238|Thermal=0.029307 6|Dipole=-0.000108,-0.0000424,0.|DipoleDeriv=0.5335251,-0.0000661,0.,- 0.0000655,0.5333749,0.,0.,0.,0.4744462,-0.267888,0.0000139,0.,0.000072 1,-0.0877826,0.,0.,0.,-0.1581606,-0.132828,0.0780029,0.,0.0779537,-0.2 227696,0.,0.,0.,-0.1581583,-0.132809,-0.0779507,0.,-0.0779603,-0.22282 27,0.,0.,0.,-0.1581274|Polar=15.8778537,-0.002142,15.874676,0.,0.,8.18 61649|PG=CS [SG(B1H3)]|NImag=0||0.41850167,0.00008258,0.41881802,0.,0. ,0.12151697,-0.23854024,0.00002092,0.,0.25017798,0.00003226,-0.0404056 3,0.,-0.00002146,0.03349713,0.,0.,-0.04053135,0.,0.,0.01356461,-0.0899 7303,0.08588123,0.,-0.00581274,0.01729116,0.,0.08769668,0.08586957,-0. 18910431,0.,-0.00124295,0.00345361,0.,-0.09390283,0.19610389,0.,0.,-0. 04051245,0.,0.,0.01348038,0.,0.,0.01354634,-0.08998839,-0.08598472,0., -0.00582500,-0.01730196,0.,0.00808909,0.00927620,0.,0.08772429,-0.0859 8441,-0.18930809,0.,0.00124350,0.00345488,0.,-0.00926957,-0.01045319,0 .,0.09401048,0.19630640,0.,0.,-0.04047318,0.,0.,0.01348635,0.,0.,0.013 48573,0.,0.,0.01350110||-0.00009760,-0.00005902,0.,0.00020308,-0.00002 074,0.,-0.00008771,0.00012446,0.,-0.00001777,-0.00004470,0.|||@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 11 13:31:49 2014.