Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2200. 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 09-Oct-2013 ****************************************** %chk=H:\3rdyearlab\0910\THF\THF BH3.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.18229 0.46297 0. O -0.00002 1.258 0. C 1.18228 0.46299 0. C 0.77373 -1.02684 0. C -0.7737 -1.02686 0. H -1.78058 0.718 0.8851 H -1.78058 0.718 -0.8851 H 1.78057 0.71805 -0.8851 H 1.78057 0.71805 0.88509 H 1.17025 -1.54241 -0.8787 H 1.17025 -1.54241 0.8787 H -1.17021 -1.54244 -0.8787 H -1.17021 -1.54244 0.8787 B 0.72064 3.233 0.55592 H 1.90064 3.233 0.55592 H 0.13064 4.25491 0.55592 H 0.13064 2.21109 0.55592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4247 estimate D2E/DX2 ! ! R2 R(1,5) 1.5448 estimate D2E/DX2 ! ! R3 R(1,6) 1.0984 estimate D2E/DX2 ! ! R4 R(1,7) 1.0984 estimate D2E/DX2 ! ! R5 R(2,3) 1.4247 estimate D2E/DX2 ! ! R6 R(2,14) 2.1746 estimate D2E/DX2 ! ! R7 R(3,4) 1.5448 estimate D2E/DX2 ! ! R8 R(3,8) 1.0984 estimate D2E/DX2 ! ! R9 R(3,9) 1.0984 estimate D2E/DX2 ! ! R10 R(4,5) 1.5474 estimate D2E/DX2 ! ! R11 R(4,10) 1.0932 estimate D2E/DX2 ! ! R12 R(4,11) 1.0932 estimate D2E/DX2 ! ! R13 R(5,12) 1.0932 estimate D2E/DX2 ! ! R14 R(5,13) 1.0932 estimate D2E/DX2 ! ! R15 R(14,15) 1.18 estimate D2E/DX2 ! ! R16 R(14,16) 1.18 estimate D2E/DX2 ! ! R17 R(14,17) 1.18 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.5827 estimate D2E/DX2 ! ! A2 A(2,1,6) 108.8108 estimate D2E/DX2 ! ! A3 A(2,1,7) 108.8108 estimate D2E/DX2 ! ! A4 A(5,1,6) 111.5923 estimate D2E/DX2 ! ! A5 A(5,1,7) 111.5922 estimate D2E/DX2 ! ! A6 A(6,1,7) 107.3824 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.1628 estimate D2E/DX2 ! ! A8 A(1,2,14) 141.4251 estimate D2E/DX2 ! ! A9 A(3,2,14) 103.4019 estimate D2E/DX2 ! ! A10 A(2,3,4) 108.5828 estimate D2E/DX2 ! ! A11 A(2,3,8) 108.8109 estimate D2E/DX2 ! ! A12 A(2,3,9) 108.811 estimate D2E/DX2 ! ! A13 A(4,3,8) 111.5925 estimate D2E/DX2 ! ! A14 A(4,3,9) 111.5925 estimate D2E/DX2 ! ! A15 A(8,3,9) 107.3813 estimate D2E/DX2 ! ! A16 A(3,4,5) 105.3357 estimate D2E/DX2 ! ! A17 A(3,4,10) 111.0319 estimate D2E/DX2 ! ! A18 A(3,4,11) 111.0319 estimate D2E/DX2 ! ! A19 A(5,4,10) 111.266 estimate D2E/DX2 ! ! A20 A(5,4,11) 111.2661 estimate D2E/DX2 ! ! A21 A(10,4,11) 106.9822 estimate D2E/DX2 ! ! A22 A(1,5,4) 105.336 estimate D2E/DX2 ! ! A23 A(1,5,12) 111.0322 estimate D2E/DX2 ! ! A24 A(1,5,13) 111.0321 estimate D2E/DX2 ! ! A25 A(4,5,12) 111.2658 estimate D2E/DX2 ! ! A26 A(4,5,13) 111.2658 estimate D2E/DX2 ! ! A27 A(12,5,13) 106.9821 estimate D2E/DX2 ! ! A28 A(2,14,15) 109.3532 estimate D2E/DX2 ! ! A29 A(2,14,16) 128.3767 estimate D2E/DX2 ! ! A30 A(2,14,17) 17.7829 estimate D2E/DX2 ! ! A31 A(15,14,16) 120.0 estimate D2E/DX2 ! ! A32 A(15,14,17) 120.0 estimate D2E/DX2 ! ! A33 A(16,14,17) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.0001 estimate D2E/DX2 ! ! D2 D(5,1,2,14) -155.7963 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 121.6459 estimate D2E/DX2 ! ! D4 D(6,1,2,14) -34.1503 estimate D2E/DX2 ! ! D5 D(7,1,2,3) -121.646 estimate D2E/DX2 ! ! D6 D(7,1,2,14) 82.5578 estimate D2E/DX2 ! ! D7 D(2,1,5,4) 0.0001 estimate D2E/DX2 ! ! D8 D(2,1,5,12) -120.5559 estimate D2E/DX2 ! ! D9 D(2,1,5,13) 120.556 estimate D2E/DX2 ! ! D10 D(6,1,5,4) -119.9279 estimate D2E/DX2 ! ! D11 D(6,1,5,12) 119.5161 estimate D2E/DX2 ! ! D12 D(6,1,5,13) 0.628 estimate D2E/DX2 ! ! D13 D(7,1,5,4) 119.928 estimate D2E/DX2 ! ! D14 D(7,1,5,12) -0.628 estimate D2E/DX2 ! ! D15 D(7,1,5,13) -119.5161 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 121.6465 estimate D2E/DX2 ! ! D18 D(1,2,3,9) -121.6465 estimate D2E/DX2 ! ! D19 D(14,2,3,4) 164.764 estimate D2E/DX2 ! ! D20 D(14,2,3,8) -73.5895 estimate D2E/DX2 ! ! D21 D(14,2,3,9) 43.1175 estimate D2E/DX2 ! ! D22 D(1,2,14,15) 165.9669 estimate D2E/DX2 ! ! D23 D(1,2,14,16) -31.4497 estimate D2E/DX2 ! ! D24 D(1,2,14,17) 36.1688 estimate D2E/DX2 ! ! D25 D(3,2,14,15) 8.9414 estimate D2E/DX2 ! ! D26 D(3,2,14,16) 171.5248 estimate D2E/DX2 ! ! D27 D(3,2,14,17) -120.8567 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D29 D(2,3,4,10) 120.556 estimate D2E/DX2 ! ! D30 D(2,3,4,11) -120.556 estimate D2E/DX2 ! ! D31 D(8,3,4,5) -119.9284 estimate D2E/DX2 ! ! D32 D(8,3,4,10) 0.6275 estimate D2E/DX2 ! ! D33 D(8,3,4,11) 119.5156 estimate D2E/DX2 ! ! D34 D(9,3,4,5) 119.9285 estimate D2E/DX2 ! ! D35 D(9,3,4,10) -119.5156 estimate D2E/DX2 ! ! D36 D(9,3,4,11) -0.6275 estimate D2E/DX2 ! ! D37 D(3,4,5,1) -0.0001 estimate D2E/DX2 ! ! D38 D(3,4,5,12) 120.4024 estimate D2E/DX2 ! ! D39 D(3,4,5,13) -120.4024 estimate D2E/DX2 ! ! D40 D(10,4,5,1) -120.4021 estimate D2E/DX2 ! ! D41 D(10,4,5,12) 0.0003 estimate D2E/DX2 ! ! D42 D(10,4,5,13) 119.1956 estimate D2E/DX2 ! ! D43 D(11,4,5,1) 120.4021 estimate D2E/DX2 ! ! D44 D(11,4,5,12) -119.1955 estimate D2E/DX2 ! ! D45 D(11,4,5,13) -0.0002 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 102 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182293 0.462967 0.000000 2 8 0 -0.000015 1.258001 -0.000001 3 6 0 1.182280 0.462992 0.000000 4 6 0 0.773725 -1.026840 0.000001 5 6 0 -0.773702 -1.026855 0.000000 6 1 0 -1.780583 0.718004 0.885100 7 1 0 -1.780583 0.718003 -0.885100 8 1 0 1.780572 0.718046 -0.885095 9 1 0 1.780572 0.718047 0.885094 10 1 0 1.170245 -1.542411 -0.878701 11 1 0 1.170245 -1.542410 0.878703 12 1 0 -1.170207 -1.542439 -0.878700 13 1 0 -1.170208 -1.542438 0.878702 14 5 0 0.720637 3.232999 0.555917 15 1 0 1.900637 3.232999 0.555917 16 1 0 0.130637 4.254909 0.555917 17 1 0 0.130637 2.211089 0.555917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424732 0.000000 3 C 2.364573 1.424732 0.000000 4 C 2.458766 2.412296 1.544835 0.000000 5 C 1.544835 2.412293 2.458762 1.547427 0.000000 6 H 1.098361 2.060442 3.102739 3.217510 2.200396 7 H 1.098361 2.060442 3.102739 3.217510 2.200396 8 H 3.102745 2.060445 1.098362 2.200401 3.217513 9 H 3.102745 2.060445 1.098361 2.200400 3.217513 10 H 3.213735 3.159736 2.189498 1.093233 2.194731 11 H 3.213735 3.159736 2.189498 1.093233 2.194731 12 H 2.189501 3.159735 3.213730 2.194728 1.093232 13 H 2.189501 3.159736 3.213731 2.194728 1.093234 14 B 3.406356 2.174627 2.862708 4.296288 4.548456 15 H 4.181696 2.796809 2.915136 4.441306 5.060384 16 H 4.051130 3.050831 3.974120 5.349717 5.387384 17 H 2.255828 1.111077 2.114436 3.347654 3.407514 6 7 8 9 10 6 H 0.000000 7 H 1.770200 0.000000 8 H 3.976860 3.561155 0.000000 9 H 3.561155 3.976860 1.770189 0.000000 10 H 4.114348 3.717109 2.341411 2.931406 0.000000 11 H 3.717109 4.114347 2.931406 2.341411 1.757404 12 H 2.931408 2.341409 3.717113 4.114348 2.340452 13 H 2.341409 2.931407 4.114349 3.717114 2.926805 14 B 3.562255 3.828556 3.086254 2.748964 5.006477 15 H 4.470452 4.685415 2.901020 2.539243 5.039458 16 H 4.033711 4.270714 4.160312 3.916636 6.061999 17 H 2.447535 2.821099 2.651033 2.249403 4.150623 11 12 13 14 15 11 H 0.000000 12 H 2.926804 0.000000 13 H 2.340453 1.757402 0.000000 14 B 4.807376 5.332750 5.146288 0.000000 15 H 4.841714 5.856024 5.686746 1.180000 0.000000 16 H 5.898634 6.112247 5.950262 1.180000 2.043820 17 H 3.908162 4.223659 3.985643 1.180000 2.043820 16 17 16 H 0.000000 17 H 2.043820 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375303 -1.251733 -0.053815 2 8 0 -0.658866 -0.278538 -0.168903 3 6 0 -0.153754 1.052257 -0.108007 4 6 0 1.379927 0.989215 0.066249 5 6 0 1.726152 -0.518565 0.101712 6 1 0 0.162252 -1.894331 0.811097 7 1 0 0.362279 -1.889769 -0.947760 8 1 0 -0.434511 1.580143 -1.029370 9 1 0 -0.634537 1.575581 0.729475 10 1 0 1.889616 1.493787 -0.758847 11 1 0 1.691034 1.489258 0.987295 12 1 0 2.413279 -0.786699 -0.705207 13 1 0 2.214698 -0.791229 1.040933 14 5 0 -2.794869 -0.021935 0.148348 15 1 0 -3.058874 1.127834 0.121306 16 1 0 -3.652155 -0.826636 0.048766 17 1 0 -1.673578 -0.367004 0.274972 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6635581 2.4690311 1.9028530 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.3169145360 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 3.01D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -258.933994696 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (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) (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) (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 -- -19.17657 -10.24704 -10.24651 -10.20580 -10.20553 Alpha occ. eigenvalues -- -6.66415 -1.08747 -0.80353 -0.76133 -0.63119 Alpha occ. eigenvalues -- -0.61731 -0.57251 -0.51732 -0.46337 -0.45155 Alpha occ. eigenvalues -- -0.44322 -0.42878 -0.39764 -0.36924 -0.36509 Alpha occ. eigenvalues -- -0.34034 -0.29416 -0.29009 -0.15221 Alpha virt. eigenvalues -- -0.00560 0.06748 0.08359 0.11844 0.12224 Alpha virt. eigenvalues -- 0.13027 0.13876 0.14390 0.16674 0.19947 Alpha virt. eigenvalues -- 0.20263 0.22342 0.23841 0.24673 0.30156 Alpha virt. eigenvalues -- 0.31071 0.32564 0.43264 0.47106 0.49573 Alpha virt. eigenvalues -- 0.50735 0.51642 0.54717 0.54974 0.55909 Alpha virt. eigenvalues -- 0.58881 0.61028 0.64128 0.65701 0.68530 Alpha virt. eigenvalues -- 0.72237 0.74549 0.80112 0.81735 0.82270 Alpha virt. eigenvalues -- 0.82765 0.83863 0.87713 0.89586 0.90651 Alpha virt. eigenvalues -- 0.91737 0.93064 0.96605 0.98244 1.00215 Alpha virt. eigenvalues -- 1.02880 1.09647 1.12684 1.18837 1.25170 Alpha virt. eigenvalues -- 1.31592 1.35127 1.44749 1.54777 1.56955 Alpha virt. eigenvalues -- 1.62892 1.63752 1.66013 1.66971 1.69344 Alpha virt. eigenvalues -- 1.73305 1.74097 1.77591 1.78719 1.80914 Alpha virt. eigenvalues -- 1.87114 1.90767 1.93489 1.94764 1.99461 Alpha virt. eigenvalues -- 2.00061 2.02903 2.08187 2.15480 2.17871 Alpha virt. eigenvalues -- 2.19012 2.23030 2.23831 2.27608 2.30523 Alpha virt. eigenvalues -- 2.31850 2.37851 2.40341 2.44903 2.46033 Alpha virt. eigenvalues -- 2.47714 2.48205 2.51459 2.54011 2.57933 Alpha virt. eigenvalues -- 2.59945 2.64863 2.66386 2.69717 2.70705 Alpha virt. eigenvalues -- 2.72062 2.76264 2.76651 2.78032 2.83745 Alpha virt. eigenvalues -- 2.94381 3.00877 3.06515 3.12615 3.17899 Alpha virt. eigenvalues -- 3.19679 3.21448 3.28866 3.34151 3.34675 Alpha virt. eigenvalues -- 3.38399 3.40894 3.45825 3.54999 3.56191 Alpha virt. eigenvalues -- 3.78777 4.22717 4.30644 4.36539 4.58336 Alpha virt. eigenvalues -- 4.70529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.791483 0.152449 -0.033438 -0.072710 0.350634 0.387943 2 O 0.152449 8.679869 0.191885 -0.031530 -0.026984 -0.054840 3 C -0.033438 0.191885 4.763485 0.354161 -0.068166 0.006654 4 C -0.072710 -0.031530 0.354161 4.993906 0.363564 0.001487 5 C 0.350634 -0.026984 -0.068166 0.363564 4.991966 -0.043807 6 H 0.387943 -0.054840 0.006654 0.001487 -0.043807 0.634127 7 H 0.388519 -0.033710 0.002557 0.002754 -0.036359 -0.053002 8 H 0.002391 -0.035803 0.392688 -0.038040 0.002707 -0.000448 9 H 0.007585 -0.052947 0.383068 -0.039401 0.001344 0.000873 10 H 0.004021 0.001710 -0.029488 0.384707 -0.030433 -0.000093 11 H 0.004907 0.001361 -0.033414 0.382262 -0.032069 0.000133 12 H -0.029944 0.001587 0.004032 -0.031207 0.383048 0.004731 13 H -0.031641 0.001330 0.004253 -0.032700 0.380352 -0.006510 14 B 0.028288 -0.321796 0.015272 -0.002354 -0.002303 0.011778 15 H -0.000241 0.005210 0.000162 0.000453 -0.000011 -0.000066 16 H -0.000475 0.005110 -0.000170 -0.000018 0.000018 -0.000312 17 H 0.012434 -0.070272 -0.000855 -0.000356 -0.001781 -0.000868 7 8 9 10 11 12 1 C 0.388519 0.002391 0.007585 0.004021 0.004907 -0.029944 2 O -0.033710 -0.035803 -0.052947 0.001710 0.001361 0.001587 3 C 0.002557 0.392688 0.383068 -0.029488 -0.033414 0.004032 4 C 0.002754 -0.038040 -0.039401 0.384707 0.382262 -0.031207 5 C -0.036359 0.002707 0.001344 -0.030433 -0.032069 0.383048 6 H -0.053002 -0.000448 0.000873 -0.000093 0.000133 0.004731 7 H 0.620791 0.000458 -0.000455 -0.000055 -0.000134 -0.009284 8 H 0.000458 0.616919 -0.050773 -0.008886 0.004014 -0.000068 9 H -0.000455 -0.050773 0.607334 0.004175 -0.006746 -0.000061 10 H -0.000055 -0.008886 0.004175 0.596209 -0.035483 -0.010478 11 H -0.000134 0.004014 -0.006746 -0.035483 0.599840 0.004246 12 H -0.009284 -0.000068 -0.000061 -0.010478 0.004246 0.598548 13 H 0.003964 -0.000131 0.000134 0.004055 -0.009228 -0.034392 14 B -0.003606 -0.007649 0.027704 0.000074 0.000342 0.000047 15 H 0.000005 0.001182 -0.002382 -0.000008 -0.000015 0.000000 16 H 0.000109 0.000084 -0.000395 0.000000 -0.000001 0.000000 17 H 0.001965 0.003026 -0.003294 -0.000011 0.000176 0.000068 13 14 15 16 17 1 C -0.031641 0.028288 -0.000241 -0.000475 0.012434 2 O 0.001330 -0.321796 0.005210 0.005110 -0.070272 3 C 0.004253 0.015272 0.000162 -0.000170 -0.000855 4 C -0.032700 -0.002354 0.000453 -0.000018 -0.000356 5 C 0.380352 -0.002303 -0.000011 0.000018 -0.001781 6 H -0.006510 0.011778 -0.000066 -0.000312 -0.000868 7 H 0.003964 -0.003606 0.000005 0.000109 0.001965 8 H -0.000131 -0.007649 0.001182 0.000084 0.003026 9 H 0.000134 0.027704 -0.002382 -0.000395 -0.003294 10 H 0.004055 0.000074 -0.000008 0.000000 -0.000011 11 H -0.009228 0.000342 -0.000015 -0.000001 0.000176 12 H -0.034392 0.000047 0.000000 0.000000 0.000068 13 H 0.601723 0.000180 -0.000001 -0.000001 0.000172 14 B 0.000180 4.302621 0.384172 0.359285 0.428469 15 H -0.000001 0.384172 0.742979 -0.025660 -0.018900 16 H -0.000001 0.359285 -0.025660 0.760288 -0.011107 17 H 0.000172 0.428469 -0.018900 -0.011107 0.420383 Mulliken charges: 1 1 C 0.037795 2 O -0.412629 3 C 0.047310 4 C -0.234978 5 C -0.231719 6 H 0.112220 7 H 0.115483 8 H 0.118328 9 H 0.124236 10 H 0.119984 11 H 0.119810 12 H 0.119128 13 H 0.118442 14 B -0.220524 15 H -0.086880 16 H -0.086758 17 H 0.240752 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265498 2 O -0.171877 3 C 0.289874 4 C 0.004816 5 C 0.005850 14 B -0.394162 Electronic spatial extent (au): = 691.6951 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7050 Y= 0.2221 Z= -0.3113 Tot= 4.7205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.5723 YY= -37.7549 ZZ= -38.0048 XY= -0.7682 XZ= 0.5222 YZ= 0.0380 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1283 YY= 4.6890 ZZ= 4.4392 XY= -0.7682 XZ= 0.5222 YZ= 0.0380 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.1853 YYY= -1.9698 ZZZ= -1.7876 XYY= 9.5943 XXY= 0.5579 XXZ= -1.1427 XZZ= 4.8644 YZZ= 0.0520 YYZ= -0.9867 XYZ= -0.3788 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -875.7396 YYYY= -248.8737 ZZZZ= -67.9189 XXXY= -2.6194 XXXZ= -3.3156 YYYX= 0.4264 YYYZ= 0.5885 ZZZX= 3.5049 ZZZY= 0.3306 XXYY= -171.9909 XXZZ= -120.6147 YYZZ= -49.5937 XXYZ= 1.2047 YYXZ= 1.1162 ZZXY= -0.6079 N-N= 2.493169145360D+02 E-N=-1.099886829413D+03 KE= 2.572873653134D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.021952358 -0.016767425 -0.007809170 2 8 -0.037509377 -0.163233076 -0.090326028 3 6 0.020597748 -0.015839469 -0.003991882 4 6 -0.002551578 0.002235261 0.000801879 5 6 -0.000197141 -0.000426520 0.001345349 6 1 0.003037600 0.002921235 0.000551976 7 1 0.001530260 -0.000034190 0.001521174 8 1 -0.001717785 0.000092956 0.002025105 9 1 -0.003666547 0.003045567 -0.001413960 10 1 0.000062128 0.000869997 -0.000042036 11 1 0.000223897 0.000248767 0.000253820 12 1 -0.000172087 0.000539478 -0.000094716 13 1 -0.000208521 -0.000218456 0.000268926 14 5 0.019097684 0.077267146 0.040312728 15 1 0.012218120 0.006149857 -0.008279032 16 1 0.002342787 0.016396485 -0.009518233 17 1 0.008865171 0.086752385 0.074394103 ------------------------------------------------------------------- Cartesian Forces: Max 0.163233076 RMS 0.034161008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.208307812 RMS 0.028569210 Search for a local minimum. Step number 1 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00285 0.00634 0.00746 0.00823 Eigenvalues --- 0.01216 0.02451 0.02913 0.04268 0.04530 Eigenvalues --- 0.04985 0.05400 0.05674 0.05732 0.06268 Eigenvalues --- 0.06815 0.07098 0.07099 0.09222 0.09227 Eigenvalues --- 0.09543 0.10474 0.11785 0.16000 0.16000 Eigenvalues --- 0.16000 0.21685 0.21772 0.23176 0.26185 Eigenvalues --- 0.26185 0.26185 0.27050 0.27305 0.28074 Eigenvalues --- 0.33864 0.33864 0.33864 0.33864 0.34442 Eigenvalues --- 0.34442 0.34442 0.34442 0.39645 0.40803 RFO step: Lambda=-2.31735493D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.05294034 RMS(Int)= 0.00592007 Iteration 2 RMS(Cart)= 0.01049758 RMS(Int)= 0.00035418 Iteration 3 RMS(Cart)= 0.00001144 RMS(Int)= 0.00035394 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69235 0.01957 0.00000 0.01116 0.01116 2.70352 R2 2.91932 -0.00103 0.00000 -0.00081 -0.00081 2.91851 R3 2.07560 -0.00053 0.00000 -0.00033 -0.00033 2.07527 R4 2.07560 -0.00207 0.00000 -0.00130 -0.00130 2.07430 R5 2.69235 0.01475 0.00000 0.00846 0.00846 2.70081 R6 4.10945 0.20831 0.00000 0.25379 0.25379 4.36324 R7 2.91932 -0.00027 0.00000 -0.00037 -0.00037 2.91894 R8 2.07560 -0.00255 0.00000 -0.00160 -0.00160 2.07400 R9 2.07560 -0.00243 0.00000 -0.00153 -0.00153 2.07407 R10 2.92421 0.00262 0.00000 0.00133 0.00133 2.92554 R11 2.06591 -0.00035 0.00000 -0.00022 -0.00022 2.06569 R12 2.06591 0.00017 0.00000 0.00010 0.00010 2.06601 R13 2.06591 -0.00011 0.00000 -0.00007 -0.00007 2.06584 R14 2.06591 0.00039 0.00000 0.00024 0.00024 2.06616 R15 2.22988 0.01222 0.00000 0.00888 0.00888 2.23876 R16 2.22988 0.01303 0.00000 0.00947 0.00947 2.23934 R17 2.22988 -0.07956 0.00000 -0.05782 -0.05782 2.17206 A1 1.89513 -0.00065 0.00000 -0.00020 -0.00020 1.89492 A2 1.89911 -0.00273 0.00000 -0.00337 -0.00337 1.89573 A3 1.89911 0.00032 0.00000 0.00020 0.00020 1.89931 A4 1.94765 0.00179 0.00000 0.00164 0.00164 1.94929 A5 1.94765 0.00094 0.00000 0.00112 0.00111 1.94877 A6 1.87418 0.00022 0.00000 0.00048 0.00047 1.87465 A7 1.95761 -0.00423 0.00000 -0.00237 -0.00237 1.95524 A8 2.46833 -0.00023 0.00000 -0.00058 -0.00058 2.46776 A9 1.80470 0.00445 0.00000 0.00293 0.00293 1.80764 A10 1.89513 -0.00217 0.00000 -0.00158 -0.00158 1.89355 A11 1.89911 0.00056 0.00000 0.00036 0.00036 1.89947 A12 1.89911 -0.00225 0.00000 -0.00296 -0.00296 1.89615 A13 1.94766 0.00163 0.00000 0.00170 0.00169 1.94935 A14 1.94766 0.00245 0.00000 0.00236 0.00236 1.95002 A15 1.87416 -0.00032 0.00000 -0.00001 -0.00001 1.87415 A16 1.83846 0.00535 0.00000 0.00350 0.00350 1.84196 A17 1.93787 -0.00208 0.00000 -0.00151 -0.00151 1.93636 A18 1.93787 -0.00172 0.00000 -0.00116 -0.00116 1.93671 A19 1.94196 -0.00109 0.00000 -0.00049 -0.00048 1.94147 A20 1.94196 -0.00172 0.00000 -0.00104 -0.00104 1.94092 A21 1.86719 0.00112 0.00000 0.00061 0.00061 1.86780 A22 1.83846 0.00170 0.00000 0.00065 0.00065 1.83911 A23 1.93788 -0.00097 0.00000 -0.00069 -0.00069 1.93719 A24 1.93788 -0.00034 0.00000 -0.00003 -0.00003 1.93785 A25 1.94196 -0.00009 0.00000 0.00022 0.00022 1.94218 A26 1.94195 -0.00069 0.00000 -0.00032 -0.00031 1.94164 A27 1.86719 0.00036 0.00000 0.00015 0.00015 1.86733 A28 1.90857 -0.03687 0.00000 -0.03381 -0.03275 1.87583 A29 2.24060 0.03974 0.00000 0.03431 0.03440 2.27499 A30 0.31037 0.14227 0.00000 0.13144 0.13182 0.44219 A31 2.09440 -0.00676 0.00000 -0.00694 -0.00826 2.08614 A32 2.09440 0.04007 0.00000 0.03599 0.03346 2.12785 A33 2.09440 -0.03331 0.00000 -0.02905 -0.03053 2.06387 D1 0.00000 0.00123 0.00000 0.00167 0.00167 0.00167 D2 -2.71916 0.00059 0.00000 0.00120 0.00120 -2.71796 D3 2.12312 0.00136 0.00000 0.00150 0.00150 2.12462 D4 -0.59604 0.00072 0.00000 0.00103 0.00103 -0.59500 D5 -2.12312 0.00028 0.00000 0.00032 0.00032 -2.12280 D6 1.44091 -0.00035 0.00000 -0.00015 -0.00015 1.44075 D7 0.00000 -0.00079 0.00000 -0.00107 -0.00107 -0.00107 D8 -2.10410 -0.00119 0.00000 -0.00135 -0.00135 -2.10545 D9 2.10410 -0.00078 0.00000 -0.00107 -0.00107 2.10303 D10 -2.09314 0.00192 0.00000 0.00223 0.00224 -2.09090 D11 2.08595 0.00152 0.00000 0.00195 0.00195 2.08790 D12 0.01096 0.00193 0.00000 0.00224 0.00224 0.01320 D13 2.09314 -0.00024 0.00000 -0.00027 -0.00027 2.09287 D14 -0.01096 -0.00064 0.00000 -0.00055 -0.00055 -0.01151 D15 -2.08595 -0.00023 0.00000 -0.00026 -0.00027 -2.08621 D16 0.00000 -0.00114 0.00000 -0.00157 -0.00157 -0.00157 D17 2.12313 -0.00014 0.00000 -0.00025 -0.00025 2.12288 D18 -2.12313 -0.00145 0.00000 -0.00169 -0.00170 -2.12483 D19 2.87567 -0.00112 0.00000 -0.00167 -0.00167 2.87400 D20 -1.28438 -0.00012 0.00000 -0.00035 -0.00035 -1.28473 D21 0.75254 -0.00143 0.00000 -0.00180 -0.00180 0.75074 D22 2.89667 0.00385 0.00000 0.00621 0.00650 2.90317 D23 -0.54890 -0.01446 0.00000 -0.02137 -0.02145 -0.57035 D24 0.63126 0.01278 0.00000 0.01943 0.01922 0.65048 D25 0.15606 0.00443 0.00000 0.00647 0.00676 0.16282 D26 2.99367 -0.01388 0.00000 -0.02111 -0.02119 2.97248 D27 -2.10935 0.01335 0.00000 0.01970 0.01948 -2.08987 D28 0.00000 0.00058 0.00000 0.00081 0.00081 0.00081 D29 2.10410 0.00139 0.00000 0.00153 0.00153 2.10563 D30 -2.10410 0.00033 0.00000 0.00056 0.00056 -2.10354 D31 -2.09315 0.00029 0.00000 0.00035 0.00035 -2.09280 D32 0.01095 0.00111 0.00000 0.00107 0.00107 0.01202 D33 2.08594 0.00004 0.00000 0.00009 0.00010 2.08604 D34 2.09315 -0.00210 0.00000 -0.00244 -0.00244 2.09071 D35 -2.08594 -0.00129 0.00000 -0.00171 -0.00172 -2.08766 D36 -0.01095 -0.00235 0.00000 -0.00269 -0.00269 -0.01364 D37 0.00000 0.00013 0.00000 0.00015 0.00015 0.00015 D38 2.10142 -0.00005 0.00000 -0.00016 -0.00016 2.10126 D39 -2.10142 -0.00012 0.00000 -0.00004 -0.00004 -2.10145 D40 -2.10141 -0.00005 0.00000 0.00009 0.00009 -2.10132 D41 0.00001 -0.00023 0.00000 -0.00022 -0.00022 -0.00021 D42 2.08036 -0.00030 0.00000 -0.00010 -0.00010 2.08026 D43 2.10141 0.00040 0.00000 0.00033 0.00033 2.10175 D44 -2.08035 0.00022 0.00000 0.00002 0.00002 -2.08033 D45 0.00000 0.00015 0.00000 0.00014 0.00014 0.00014 Item Value Threshold Converged? Maximum Force 0.208308 0.000450 NO RMS Force 0.028569 0.000300 NO Maximum Displacement 0.314648 0.001800 NO RMS Displacement 0.061314 0.001200 NO Predicted change in Energy=-7.882633D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194105 0.422678 -0.016711 2 8 0 -0.010683 1.226568 -0.018113 3 6 0 1.177173 0.431824 -0.013721 4 6 0 0.769770 -1.058102 -0.006550 5 6 0 -0.778346 -1.064693 -0.008349 6 1 0 -1.792813 0.681652 0.866742 7 1 0 -1.792075 0.671159 -0.903037 8 1 0 1.775690 0.684420 -0.898317 9 1 0 1.771884 0.694694 0.870497 10 1 0 1.168978 -1.576588 -0.882170 11 1 0 1.166399 -1.567856 0.875557 12 1 0 -1.171833 -1.586263 -0.884824 13 1 0 -1.173427 -1.577590 0.872725 14 5 0 0.742499 3.329778 0.565300 15 1 0 1.926737 3.300559 0.549888 16 1 0 0.183915 4.374830 0.555299 17 1 0 0.112837 2.377593 0.699454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430640 0.000000 3 C 2.371297 1.429209 0.000000 4 C 2.459597 2.414323 1.544638 0.000000 5 C 1.544408 2.416460 2.462448 1.548132 0.000000 6 H 1.098184 2.062981 3.107804 3.218107 2.201056 7 H 1.097673 2.065170 3.108793 3.218242 2.200295 8 H 3.108926 2.063932 1.097515 2.200797 3.220954 9 H 3.107768 2.061568 1.097553 2.201303 3.220479 10 H 3.214070 3.161626 2.188147 1.093117 2.194920 11 H 3.214086 3.161167 2.188528 1.093287 2.194652 12 H 2.188598 3.164092 3.217037 2.195483 1.093195 13 H 2.189199 3.163680 3.216963 2.195223 1.093363 14 B 3.541244 2.308928 2.987029 4.425070 4.685448 15 H 4.282860 2.894418 3.018135 4.543799 5.165707 16 H 4.224410 3.205966 4.105805 5.493236 5.552662 17 H 2.458187 1.361991 2.329688 3.568473 3.625538 6 7 8 9 10 6 H 0.000000 7 H 1.769811 0.000000 8 H 3.981163 3.567793 0.000000 9 H 3.564722 3.980927 1.768848 0.000000 10 H 4.114674 3.717612 2.341050 2.931562 0.000000 11 H 3.717163 4.114506 2.930975 2.342172 1.757750 12 H 2.932071 2.341151 3.720763 4.116963 2.340833 13 H 2.342616 2.931370 4.117107 3.719964 2.926861 14 B 3.678484 3.955798 3.194930 2.845426 5.133174 15 H 4.560057 4.780617 2.994043 2.630076 5.139216 16 H 4.200477 4.443923 4.273859 4.020497 6.201293 17 H 2.556502 3.018043 2.860908 2.369355 4.387769 11 12 13 14 15 11 H 0.000000 12 H 2.926877 0.000000 13 H 2.339848 1.757570 0.000000 14 B 4.925726 5.471288 5.277077 0.000000 15 H 4.938182 5.961591 5.788918 1.184699 0.000000 16 H 6.031862 6.280656 6.113463 1.185010 2.047319 17 H 4.087491 4.457855 4.162688 1.149403 2.040703 16 17 16 H 0.000000 17 H 2.003693 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406389 -1.254506 -0.059318 2 8 0 -0.635697 -0.281736 -0.179747 3 6 0 -0.132198 1.054189 -0.113171 4 6 0 1.399956 0.991613 0.072559 5 6 0 1.752161 -0.515507 0.107940 6 1 0 0.187072 -1.898325 0.802891 7 1 0 0.402055 -1.890725 -0.953797 8 1 0 -0.407832 1.582992 -1.034546 9 1 0 -0.621806 1.572453 0.721280 10 1 0 1.914074 1.499256 -0.747738 11 1 0 1.702603 1.490289 0.997223 12 1 0 2.446333 -0.779632 -0.694207 13 1 0 2.234719 -0.787626 1.050559 14 5 0 -2.907023 -0.021381 0.143422 15 1 0 -3.141340 1.139230 0.103569 16 1 0 -3.792619 -0.800268 0.028076 17 1 0 -1.860413 -0.421577 0.399505 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6283956 2.3395267 1.8246421 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 246.3153018582 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 3.05D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000401 0.001877 -0.000320 Ang= -0.22 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -258.997696420 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.007766555 -0.007177347 -0.005074682 2 8 -0.021380743 -0.093139872 -0.052460627 3 6 0.007611603 -0.007784959 -0.002058684 4 6 -0.001259078 0.001005521 0.000847096 5 6 0.000234661 -0.000183401 0.001025096 6 1 0.001520219 0.001554144 0.000362507 7 1 0.000748672 0.000077507 0.000493786 8 1 -0.000839859 0.000038396 0.000673447 9 1 -0.001588095 0.001652879 -0.000445389 10 1 0.000072625 0.000365564 -0.000055338 11 1 0.000129075 0.000017828 0.000016280 12 1 -0.000067933 0.000269602 -0.000073837 13 1 -0.000078038 -0.000041095 0.000027072 14 5 0.009057816 0.051596596 0.030099138 15 1 0.007311965 0.000887290 -0.007672081 16 1 0.002144384 0.011304460 -0.010223119 17 1 0.004149282 0.039556887 0.044519335 ------------------------------------------------------------------- Cartesian Forces: Max 0.093139872 RMS 0.019666733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115863690 RMS 0.016204873 Search for a local minimum. Step number 2 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.37D-02 DEPred=-7.88D-02 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0872D-01 Trust test= 8.08D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 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)= 0.07123028 RMS(Int)= 0.03242333 Iteration 2 RMS(Cart)= 0.04075714 RMS(Int)= 0.01125926 Iteration 3 RMS(Cart)= 0.01911070 RMS(Int)= 0.00229299 Iteration 4 RMS(Cart)= 0.00001658 RMS(Int)= 0.00229297 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00229297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70352 0.00682 0.02233 0.00000 0.02233 2.72585 R2 2.91851 -0.00045 -0.00161 0.00000 -0.00162 2.91689 R3 2.07527 -0.00017 -0.00067 0.00000 -0.00067 2.07460 R4 2.07430 -0.00079 -0.00260 0.00000 -0.00260 2.07170 R5 2.70081 0.00596 0.01692 0.00000 0.01693 2.71774 R6 4.36324 0.11586 0.50758 0.00000 0.50758 4.87082 R7 2.91894 -0.00036 -0.00075 0.00000 -0.00074 2.91820 R8 2.07400 -0.00099 -0.00320 0.00000 -0.00320 2.07080 R9 2.07407 -0.00082 -0.00306 0.00000 -0.00306 2.07102 R10 2.92554 0.00050 0.00266 0.00000 0.00266 2.92820 R11 2.06569 -0.00010 -0.00044 0.00000 -0.00044 2.06525 R12 2.06601 0.00005 0.00021 0.00000 0.00021 2.06622 R13 2.06584 -0.00004 -0.00014 0.00000 -0.00014 2.06570 R14 2.06616 0.00007 0.00049 0.00000 0.00049 2.06664 R15 2.23876 0.00739 0.01776 0.00000 0.01776 2.25651 R16 2.23934 0.00905 0.01893 0.00000 0.01893 2.25828 R17 2.17206 -0.02984 -0.11564 0.00000 -0.11564 2.05642 A1 1.89492 0.00039 -0.00041 0.00000 -0.00041 1.89451 A2 1.89573 -0.00166 -0.00674 0.00000 -0.00674 1.88899 A3 1.89931 -0.00011 0.00040 0.00000 0.00040 1.89971 A4 1.94929 0.00063 0.00327 0.00000 0.00326 1.95255 A5 1.94877 0.00042 0.00223 0.00000 0.00222 1.95099 A6 1.87465 0.00024 0.00095 0.00000 0.00093 1.87558 A7 1.95524 -0.00249 -0.00474 0.00000 -0.00474 1.95050 A8 2.46776 0.00044 -0.00116 0.00000 -0.00116 2.46660 A9 1.80764 0.00209 0.00587 0.00000 0.00587 1.81351 A10 1.89355 -0.00023 -0.00316 0.00000 -0.00315 1.89040 A11 1.89947 0.00003 0.00072 0.00000 0.00073 1.90020 A12 1.89615 -0.00144 -0.00592 0.00000 -0.00592 1.89023 A13 1.94935 0.00060 0.00339 0.00000 0.00337 1.95272 A14 1.95002 0.00097 0.00472 0.00000 0.00469 1.95471 A15 1.87415 -0.00001 -0.00002 0.00000 -0.00005 1.87410 A16 1.84196 0.00178 0.00701 0.00000 0.00701 1.84896 A17 1.93636 -0.00077 -0.00302 0.00000 -0.00303 1.93333 A18 1.93671 -0.00053 -0.00232 0.00000 -0.00232 1.93439 A19 1.94147 -0.00036 -0.00097 0.00000 -0.00096 1.94051 A20 1.94092 -0.00052 -0.00207 0.00000 -0.00206 1.93886 A21 1.86780 0.00036 0.00122 0.00000 0.00121 1.86901 A22 1.83911 0.00055 0.00130 0.00000 0.00129 1.84040 A23 1.93719 -0.00040 -0.00138 0.00000 -0.00138 1.93581 A24 1.93785 -0.00008 -0.00006 0.00000 -0.00005 1.93779 A25 1.94218 -0.00001 0.00044 0.00000 0.00045 1.94262 A26 1.94164 -0.00020 -0.00063 0.00000 -0.00062 1.94101 A27 1.86733 0.00013 0.00029 0.00000 0.00029 1.86762 A28 1.87583 -0.02329 -0.06549 0.00000 -0.06021 1.81562 A29 2.27499 0.02314 0.06879 0.00000 0.06958 2.34458 A30 0.44219 0.08813 0.26364 0.00000 0.26251 0.70470 A31 2.08614 -0.00407 -0.01651 0.00000 -0.02417 2.06197 A32 2.12785 0.01861 0.06691 0.00000 0.05088 2.17873 A33 2.06387 -0.02183 -0.06106 0.00000 -0.07166 1.99220 D1 0.00167 0.00086 0.00334 0.00000 0.00334 0.00501 D2 -2.71796 0.00049 0.00241 0.00000 0.00240 -2.71555 D3 2.12462 0.00086 0.00301 0.00000 0.00301 2.12763 D4 -0.59500 0.00050 0.00207 0.00000 0.00207 -0.59293 D5 -2.12280 0.00017 0.00064 0.00000 0.00064 -2.12217 D6 1.44075 -0.00019 -0.00030 0.00000 -0.00030 1.44045 D7 -0.00107 -0.00052 -0.00214 0.00000 -0.00215 -0.00321 D8 -2.10545 -0.00062 -0.00271 0.00000 -0.00271 -2.10816 D9 2.10303 -0.00047 -0.00214 0.00000 -0.00214 2.10089 D10 -2.09090 0.00089 0.00447 0.00000 0.00448 -2.08643 D11 2.08790 0.00079 0.00390 0.00000 0.00391 2.09181 D12 0.01320 0.00094 0.00447 0.00000 0.00448 0.01768 D13 2.09287 -0.00015 -0.00053 0.00000 -0.00054 2.09233 D14 -0.01151 -0.00025 -0.00110 0.00000 -0.00110 -0.01262 D15 -2.08621 -0.00010 -0.00053 0.00000 -0.00054 -2.08675 D16 -0.00157 -0.00083 -0.00314 0.00000 -0.00312 -0.00469 D17 2.12288 -0.00022 -0.00050 0.00000 -0.00049 2.12239 D18 -2.12483 -0.00100 -0.00339 0.00000 -0.00340 -2.12822 D19 2.87400 -0.00059 -0.00334 0.00000 -0.00334 2.87067 D20 -1.28473 0.00002 -0.00070 0.00000 -0.00071 -1.28544 D21 0.75074 -0.00077 -0.00360 0.00000 -0.00361 0.74713 D22 2.90317 0.00391 0.01300 0.00000 0.01669 2.91986 D23 -0.57035 -0.01362 -0.04290 0.00000 -0.04434 -0.61470 D24 0.65048 0.01202 0.03844 0.00000 0.03619 0.68667 D25 0.16282 0.00421 0.01353 0.00000 0.01722 0.18004 D26 2.97248 -0.01332 -0.04238 0.00000 -0.04382 2.92867 D27 -2.08987 0.01232 0.03896 0.00000 0.03672 -2.05315 D28 0.00081 0.00046 0.00162 0.00000 0.00163 0.00244 D29 2.10563 0.00069 0.00306 0.00000 0.00306 2.10869 D30 -2.10354 0.00029 0.00111 0.00000 0.00112 -2.10242 D31 -2.09280 0.00020 0.00069 0.00000 0.00071 -2.09209 D32 0.01202 0.00043 0.00214 0.00000 0.00214 0.01416 D33 2.08604 0.00003 0.00019 0.00000 0.00020 2.08624 D34 2.09071 -0.00088 -0.00488 0.00000 -0.00488 2.08583 D35 -2.08766 -0.00065 -0.00343 0.00000 -0.00345 -2.09110 D36 -0.01364 -0.00105 -0.00538 0.00000 -0.00539 -0.01903 D37 0.00015 0.00004 0.00031 0.00000 0.00031 0.00047 D38 2.10126 -0.00011 -0.00032 0.00000 -0.00032 2.10094 D39 -2.10145 -0.00009 -0.00007 0.00000 -0.00007 -2.10153 D40 -2.10132 0.00008 0.00019 0.00000 0.00019 -2.10113 D41 -0.00021 -0.00007 -0.00044 0.00000 -0.00044 -0.00065 D42 2.08026 -0.00005 -0.00019 0.00000 -0.00019 2.08007 D43 2.10175 0.00021 0.00067 0.00000 0.00067 2.10242 D44 -2.08033 0.00006 0.00004 0.00000 0.00004 -2.08029 D45 0.00014 0.00008 0.00029 0.00000 0.00029 0.00042 Item Value Threshold Converged? Maximum Force 0.115864 0.000450 NO RMS Force 0.016205 0.000300 NO Maximum Displacement 0.690489 0.001800 NO RMS Displacement 0.124072 0.001200 NO Predicted change in Energy=-2.248411D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219283 0.338917 -0.048974 2 8 0 -0.034099 1.161116 -0.051432 3 6 0 1.165224 0.367525 -0.038811 4 6 0 0.760759 -1.122690 -0.019856 5 6 0 -0.788632 -1.143164 -0.025983 6 1 0 -1.819466 0.604133 0.831180 7 1 0 -1.816176 0.575402 -0.937603 8 1 0 1.764566 0.616856 -0.921673 9 1 0 1.752121 0.644834 0.844211 10 1 0 1.166057 -1.645402 -0.889859 11 1 0 1.157295 -1.621965 0.868400 12 1 0 -1.175333 -1.675455 -0.898933 13 1 0 -1.181136 -1.652172 0.858809 14 5 0 0.778531 3.522002 0.588497 15 1 0 1.968922 3.441313 0.540297 16 1 0 0.285846 4.610430 0.562419 17 1 0 0.117400 2.742985 0.962983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442456 0.000000 3 C 2.384701 1.438166 0.000000 4 C 2.461242 2.418381 1.544245 0.000000 5 C 1.543552 2.424804 2.469798 1.549539 0.000000 6 H 1.097830 2.068035 3.117891 3.219276 2.202361 7 H 1.096298 2.074648 3.120864 3.219685 2.200083 8 H 3.121251 2.070926 1.095820 2.201573 3.227809 9 H 3.117789 2.063808 1.095936 2.203078 3.226391 10 H 3.214725 3.165419 2.185442 1.092886 2.195298 11 H 3.214772 3.164025 2.186588 1.093396 2.194494 12 H 2.186792 3.172824 3.223630 2.196993 1.093121 13 H 2.188598 3.171565 3.223400 2.196215 1.093621 14 B 3.811779 2.577529 3.239409 4.684397 4.959572 15 H 4.487400 3.092173 3.229469 4.754319 5.379796 16 H 4.570016 3.518088 4.374589 5.782150 5.882565 17 H 2.930925 1.885284 2.782864 4.040213 4.111095 6 7 8 9 10 6 H 0.000000 7 H 1.769020 0.000000 8 H 3.989729 3.581018 0.000000 9 H 3.571843 3.989039 1.766150 0.000000 10 H 4.115305 3.718598 2.340307 2.931834 0.000000 11 H 3.717258 4.114803 2.930095 2.343669 1.758436 12 H 2.933380 2.340627 3.728031 4.122170 2.341601 13 H 2.345025 2.931290 4.122592 3.725647 2.926978 14 B 3.914389 4.212356 3.419466 3.048173 5.388671 15 H 4.741950 4.972384 3.186953 2.821287 5.344586 16 H 4.533761 4.790618 4.509743 4.237373 6.482231 17 H 2.888513 3.471219 3.284129 2.662453 4.877565 11 12 13 14 15 11 H 0.000000 12 H 2.927026 0.000000 13 H 2.338646 1.757905 0.000000 14 B 5.165482 5.748356 5.539444 0.000000 15 H 5.138402 6.175682 5.997325 1.194096 0.000000 16 H 6.300461 6.616869 6.438950 1.195030 2.049408 17 H 4.488108 4.965934 4.584152 1.088210 2.023477 16 17 16 H 0.000000 17 H 1.917337 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468942 -1.260308 -0.069306 2 8 0 -0.588371 -0.287814 -0.199789 3 6 0 -0.087389 1.058002 -0.121575 4 6 0 1.441523 0.995264 0.086229 5 6 0 1.804778 -0.510696 0.120891 6 1 0 0.237187 -1.906802 0.787178 7 1 0 0.481112 -1.892494 -0.964886 8 1 0 -0.352939 1.589175 -1.042531 9 1 0 -0.593755 1.566117 0.706971 10 1 0 1.964264 1.509037 -0.724437 11 1 0 1.727962 1.490600 1.017953 12 1 0 2.512324 -0.766919 -0.671979 13 1 0 2.275579 -0.782435 1.069843 14 5 0 -3.130712 -0.022661 0.131651 15 1 0 -3.310028 1.155959 0.064094 16 1 0 -4.071593 -0.745141 -0.012794 17 1 0 -2.276700 -0.494845 0.613219 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5575745 2.1019440 1.6767358 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.3504427346 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 3.12D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000941 0.003940 -0.000324 Ang= -0.47 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.046790446 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.004236240 0.002944874 -0.000205167 2 8 -0.005920823 -0.030395440 -0.015767859 3 6 -0.005016187 0.000045694 0.000499146 4 6 -0.000131029 0.000284022 0.000554047 5 6 0.001166847 0.001101354 0.000529998 6 1 0.000509910 0.000197036 -0.000033037 7 1 0.000347968 0.000462140 -0.000802171 8 1 -0.000128896 0.000186741 -0.001147812 9 1 0.000044717 0.000293327 0.000548799 10 1 0.000077014 -0.000282900 -0.000081916 11 1 0.000080431 -0.000172198 -0.000201661 12 1 0.000107993 0.000004242 -0.000113117 13 1 0.000094618 0.000223148 -0.000159099 14 5 0.028317176 0.058969562 0.012148508 15 1 -0.000371356 -0.004676295 -0.008661510 16 1 0.002190895 0.004245801 -0.013530061 17 1 -0.025605519 -0.033431111 0.026422913 ------------------------------------------------------------------- Cartesian Forces: Max 0.058969562 RMS 0.012885194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048584634 RMS 0.006576685 Search for a local minimum. Step number 3 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00285 0.00743 0.01215 0.01487 Eigenvalues --- 0.02452 0.02905 0.03223 0.04248 0.04537 Eigenvalues --- 0.04973 0.05380 0.05641 0.05698 0.06849 Eigenvalues --- 0.07115 0.07188 0.09220 0.09248 0.09552 Eigenvalues --- 0.09682 0.10469 0.11794 0.15885 0.16000 Eigenvalues --- 0.18243 0.21688 0.21784 0.23156 0.26139 Eigenvalues --- 0.26185 0.27064 0.27306 0.28071 0.33832 Eigenvalues --- 0.33863 0.33864 0.33864 0.34436 0.34442 Eigenvalues --- 0.34442 0.34442 0.34712 0.39813 0.40809 RFO step: Lambda=-3.48507818D-02 EMin= 2.30031005D-03 Quartic linear search produced a step of 0.37826. Iteration 1 RMS(Cart)= 0.06757716 RMS(Int)= 0.02369781 Iteration 2 RMS(Cart)= 0.03211642 RMS(Int)= 0.00748162 Iteration 3 RMS(Cart)= 0.00091337 RMS(Int)= 0.00744735 Iteration 4 RMS(Cart)= 0.00005219 RMS(Int)= 0.00744727 Iteration 5 RMS(Cart)= 0.00000348 RMS(Int)= 0.00744727 Iteration 6 RMS(Cart)= 0.00000023 RMS(Int)= 0.00744727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72585 -0.00637 0.00845 -0.02357 -0.01512 2.71072 R2 2.91689 -0.00052 -0.00061 -0.00166 -0.00227 2.91462 R3 2.07460 -0.00026 -0.00025 -0.00083 -0.00108 2.07352 R4 2.07170 0.00056 -0.00098 0.00253 0.00155 2.07325 R5 2.71774 -0.00358 0.00640 -0.01486 -0.00846 2.70928 R6 4.87082 0.02849 0.19200 0.18722 0.37922 5.25004 R7 2.91820 -0.00106 -0.00028 -0.00359 -0.00387 2.91433 R8 2.07080 0.00090 -0.00121 0.00386 0.00265 2.07345 R9 2.07102 0.00054 -0.00116 0.00245 0.00130 2.07232 R10 2.92820 -0.00157 0.00101 -0.00551 -0.00450 2.92370 R11 2.06525 0.00023 -0.00017 0.00087 0.00070 2.06596 R12 2.06622 -0.00006 0.00008 -0.00023 -0.00015 2.06607 R13 2.06570 0.00005 -0.00005 0.00022 0.00016 2.06586 R14 2.06664 -0.00027 0.00018 -0.00098 -0.00079 2.06585 R15 2.25651 0.00029 0.00672 -0.00519 0.00153 2.25804 R16 2.25828 0.00326 0.00716 0.00642 0.01359 2.27186 R17 2.05642 0.04858 -0.04374 0.24077 0.19703 2.25345 A1 1.89451 0.00046 -0.00016 -0.00002 -0.00019 1.89432 A2 1.88899 -0.00039 -0.00255 -0.00101 -0.00356 1.88544 A3 1.89971 -0.00055 0.00015 -0.00481 -0.00465 1.89506 A4 1.95255 0.00000 0.00123 0.00008 0.00131 1.95386 A5 1.95099 0.00016 0.00084 0.00237 0.00320 1.95419 A6 1.87558 0.00028 0.00035 0.00312 0.00345 1.87903 A7 1.95050 0.00041 -0.00179 0.00249 0.00070 1.95119 A8 2.46660 -0.00124 -0.00044 -0.00627 -0.00671 2.45989 A9 1.81351 0.00079 0.00222 0.00353 0.00575 1.81925 A10 1.89040 0.00113 -0.00119 0.00503 0.00385 1.89424 A11 1.90020 -0.00063 0.00028 -0.00423 -0.00396 1.89624 A12 1.89023 -0.00047 -0.00224 -0.00107 -0.00331 1.88692 A13 1.95272 -0.00011 0.00128 -0.00112 0.00016 1.95289 A14 1.95471 -0.00038 0.00178 -0.00214 -0.00037 1.95434 A15 1.87410 0.00041 -0.00002 0.00333 0.00330 1.87740 A16 1.84896 -0.00188 0.00265 -0.00870 -0.00605 1.84292 A17 1.93333 0.00066 -0.00114 0.00323 0.00208 1.93541 A18 1.93439 0.00061 -0.00088 0.00329 0.00242 1.93681 A19 1.94051 0.00045 -0.00036 0.00050 0.00014 1.94065 A20 1.93886 0.00064 -0.00078 0.00343 0.00265 1.94151 A21 1.86901 -0.00044 0.00046 -0.00154 -0.00109 1.86792 A22 1.84040 -0.00012 0.00049 0.00118 0.00166 1.84206 A23 1.93581 0.00006 -0.00052 -0.00001 -0.00053 1.93528 A24 1.93779 -0.00001 -0.00002 -0.00060 -0.00062 1.93718 A25 1.94262 -0.00013 0.00017 -0.00220 -0.00203 1.94060 A26 1.94101 0.00016 -0.00024 0.00086 0.00063 1.94164 A27 1.86762 0.00004 0.00011 0.00071 0.00082 1.86844 A28 1.81562 -0.01114 -0.02278 -0.09047 -0.14047 1.67515 A29 2.34458 0.00077 0.02632 -0.08257 -0.08606 2.25852 A30 0.70470 0.01514 0.09930 0.02896 0.13726 0.84197 A31 2.06197 0.00367 -0.00914 0.01930 -0.03880 2.02318 A32 2.17873 -0.00099 0.01924 0.01525 0.02118 2.19991 A33 1.99220 -0.00107 -0.02711 0.08951 0.06783 2.06003 D1 0.00501 0.00019 0.00126 0.00285 0.00411 0.00912 D2 -2.71555 0.00003 0.00091 0.00221 0.00312 -2.71244 D3 2.12763 0.00023 0.00114 0.00234 0.00347 2.13110 D4 -0.59293 0.00007 0.00078 0.00170 0.00248 -0.59046 D5 -2.12217 0.00005 0.00024 0.00290 0.00314 -2.11902 D6 1.44045 -0.00011 -0.00011 0.00226 0.00215 1.44260 D7 -0.00321 -0.00012 -0.00081 -0.00163 -0.00244 -0.00565 D8 -2.10816 0.00007 -0.00103 0.00030 -0.00072 -2.10889 D9 2.10089 -0.00001 -0.00081 -0.00020 -0.00101 2.09988 D10 -2.08643 0.00006 0.00169 -0.00041 0.00129 -2.08514 D11 2.09181 0.00026 0.00148 0.00152 0.00300 2.09481 D12 0.01768 0.00017 0.00169 0.00102 0.00271 0.02039 D13 2.09233 -0.00041 -0.00020 -0.00615 -0.00636 2.08597 D14 -0.01262 -0.00021 -0.00042 -0.00422 -0.00465 -0.01726 D15 -2.08675 -0.00030 -0.00020 -0.00472 -0.00493 -2.09168 D16 -0.00469 -0.00018 -0.00118 -0.00290 -0.00408 -0.00877 D17 2.12239 0.00000 -0.00019 -0.00374 -0.00393 2.11846 D18 -2.12822 -0.00011 -0.00128 -0.00265 -0.00394 -2.13216 D19 2.87067 -0.00056 -0.00126 -0.00488 -0.00614 2.86452 D20 -1.28544 -0.00038 -0.00027 -0.00572 -0.00600 -1.29143 D21 0.74713 -0.00049 -0.00137 -0.00464 -0.00600 0.74113 D22 2.91986 0.00868 0.00631 0.21125 0.20611 3.12598 D23 -0.61470 -0.01197 -0.01677 -0.25856 -0.25777 -0.87246 D24 0.68667 0.00495 0.01369 0.08608 0.09363 0.78030 D25 0.18004 0.00854 0.00651 0.21059 0.20566 0.38570 D26 2.92867 -0.01210 -0.01657 -0.25922 -0.25822 2.67045 D27 -2.05315 0.00482 0.01389 0.08542 0.09318 -1.95997 D28 0.00244 0.00009 0.00062 0.00171 0.00232 0.00476 D29 2.10869 -0.00015 0.00116 -0.00120 -0.00005 2.10865 D30 -2.10242 0.00012 0.00043 0.00106 0.00149 -2.10093 D31 -2.09209 0.00019 0.00027 0.00435 0.00461 -2.08748 D32 0.01416 -0.00004 0.00081 0.00144 0.00224 0.01641 D33 2.08624 0.00023 0.00008 0.00370 0.00378 2.09001 D34 2.08583 0.00001 -0.00185 0.00235 0.00050 2.08633 D35 -2.09110 -0.00022 -0.00130 -0.00056 -0.00187 -2.09297 D36 -0.01903 0.00004 -0.00204 0.00170 -0.00034 -0.01937 D37 0.00047 0.00002 0.00012 -0.00005 0.00007 0.00053 D38 2.10094 -0.00005 -0.00012 -0.00054 -0.00066 2.10028 D39 -2.10153 0.00002 -0.00003 -0.00053 -0.00055 -2.10208 D40 -2.10113 0.00013 0.00007 0.00113 0.00120 -2.09993 D41 -0.00065 0.00006 -0.00017 0.00064 0.00047 -0.00018 D42 2.08007 0.00013 -0.00007 0.00065 0.00058 2.08065 D43 2.10242 -0.00004 0.00025 0.00049 0.00074 2.10315 D44 -2.08029 -0.00011 0.00002 0.00000 0.00001 -2.08028 D45 0.00042 -0.00004 0.00011 0.00001 0.00012 0.00054 Item Value Threshold Converged? Maximum Force 0.048585 0.000450 NO RMS Force 0.006577 0.000300 NO Maximum Displacement 0.546596 0.001800 NO RMS Displacement 0.089824 0.001200 NO Predicted change in Energy=-1.791347D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220762 0.304524 -0.061293 2 8 0 -0.042214 1.121994 -0.040731 3 6 0 1.153787 0.331488 -0.028474 4 6 0 0.756458 -1.158648 -0.029034 5 6 0 -0.790455 -1.176537 -0.049899 6 1 0 -1.827931 0.561955 0.815664 7 1 0 -1.804620 0.555395 -0.955629 8 1 0 1.757073 0.594365 -0.906447 9 1 0 1.731926 0.601700 0.863336 10 1 0 1.169410 -1.671894 -0.901538 11 1 0 1.146555 -1.667959 0.856270 12 1 0 -1.167681 -1.698750 -0.933129 13 1 0 -1.192505 -1.694454 0.824862 14 5 0 0.809457 3.661034 0.698424 15 1 0 1.952163 3.504892 0.385950 16 1 0 0.333857 4.732828 0.433110 17 1 0 0.118080 2.862729 1.252229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434453 0.000000 3 C 2.374929 1.433691 0.000000 4 C 2.459942 2.416474 1.542199 0.000000 5 C 1.542348 2.417270 2.460625 1.547157 0.000000 6 H 1.097259 2.058116 3.107462 3.217616 2.201797 7 H 1.097116 2.064981 3.108364 3.218019 2.201924 8 H 3.108987 2.065258 1.097222 2.200940 3.218644 9 H 3.108315 2.058061 1.096624 2.201520 3.218467 10 H 3.213280 3.164622 2.185412 1.093258 2.193567 11 H 3.215090 3.162534 2.186461 1.093315 2.194230 12 H 2.185412 3.165383 3.213951 2.193492 1.093207 13 H 2.186775 3.163037 3.215230 2.194239 1.093201 14 B 3.995637 2.778204 3.425320 4.874560 5.149932 15 H 4.528778 3.136526 3.298430 4.832238 5.443133 16 H 4.719232 3.661158 4.500793 5.924666 6.034731 17 H 3.172105 2.174304 3.019945 4.268564 4.340121 6 7 8 9 10 6 H 0.000000 7 H 1.771459 0.000000 8 H 3.977307 3.562246 0.000000 9 H 3.560398 3.977177 1.769976 0.000000 10 H 4.113747 3.715993 2.341218 2.932650 0.000000 11 H 3.717759 4.115303 2.932237 2.343941 1.757961 12 H 2.933427 2.342514 3.716622 4.114253 2.337459 13 H 2.344191 2.933710 4.115353 3.718346 2.925681 14 B 4.071099 4.383410 3.588599 3.199635 5.579388 15 H 4.809848 4.961127 3.190535 2.950410 5.391608 16 H 4.713370 4.894142 4.576771 4.382455 6.595446 17 H 3.044850 3.727627 3.534354 2.804994 5.129017 11 12 13 14 15 11 H 0.000000 12 H 2.925506 0.000000 13 H 2.339421 1.758172 0.000000 14 B 5.341977 5.941239 5.718836 0.000000 15 H 5.256290 6.208968 6.092189 1.194905 0.000000 16 H 6.466036 6.744363 6.617643 1.202219 2.031986 17 H 4.662797 5.218819 4.761113 1.192473 2.127598 16 17 16 H 0.000000 17 H 2.052994 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.492120 -1.257529 -0.078594 2 8 0 -0.556423 -0.286116 -0.199296 3 6 0 -0.052996 1.053692 -0.115954 4 6 0 1.473888 0.991566 0.091752 5 6 0 1.829250 -0.514021 0.116644 6 1 0 0.256234 -1.907744 0.773201 7 1 0 0.497035 -1.880595 -0.981605 8 1 0 -0.319177 1.586431 -1.037492 9 1 0 -0.560126 1.557323 0.715765 10 1 0 1.998591 1.508148 -0.716359 11 1 0 1.762051 1.482039 1.025420 12 1 0 2.535319 -0.766545 -0.678843 13 1 0 2.298832 -0.794655 1.063125 14 5 0 -3.295749 -0.011054 0.173336 15 1 0 -3.350180 1.138679 -0.147519 16 1 0 -4.193039 -0.708908 -0.218073 17 1 0 -2.448979 -0.512219 0.846988 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5457885 1.9661825 1.5940991 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.1466855027 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 3.12D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000957 0.001879 0.001812 Ang= -0.32 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.066819353 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.002217769 0.003812026 0.000412258 2 8 -0.001002690 -0.012736961 -0.007598693 3 6 -0.001944260 0.002393619 0.000518727 4 6 0.000130622 -0.000009648 0.000081525 5 6 -0.000186831 -0.000142530 -0.000036831 6 1 -0.000670037 -0.000418630 -0.000044534 7 1 -0.000257656 -0.000255456 -0.000346272 8 1 0.000070936 -0.000106058 -0.000271428 9 1 0.000582009 -0.000112281 -0.000002979 10 1 0.000051817 -0.000073242 0.000060630 11 1 -0.000015188 -0.000034471 -0.000050624 12 1 -0.000131304 -0.000093544 0.000062961 13 1 -0.000079035 0.000027285 -0.000016054 14 5 -0.007825572 0.008981895 0.001004648 15 1 -0.000548582 -0.005385391 0.002371917 16 1 0.000117891 -0.002208382 -0.001535168 17 1 0.009490109 0.006361772 0.005389916 ------------------------------------------------------------------- Cartesian Forces: Max 0.012736961 RMS 0.003419989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016058960 RMS 0.002482482 Search for a local minimum. Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.00D-02 DEPred=-1.79D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.87D-01 DXNew= 8.4853D-01 2.0604D+00 Trust test= 1.12D+00 RLast= 6.87D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00285 0.00744 0.01216 0.02453 Eigenvalues --- 0.02909 0.03520 0.04240 0.04257 0.04536 Eigenvalues --- 0.04975 0.05379 0.05633 0.05683 0.06840 Eigenvalues --- 0.07128 0.07136 0.07412 0.09264 0.09275 Eigenvalues --- 0.09555 0.10463 0.11792 0.13373 0.16022 Eigenvalues --- 0.16584 0.21734 0.21784 0.23157 0.26180 Eigenvalues --- 0.26191 0.27059 0.27307 0.28071 0.33859 Eigenvalues --- 0.33863 0.33864 0.33864 0.34441 0.34442 Eigenvalues --- 0.34442 0.34442 0.39150 0.40755 0.43028 RFO step: Lambda=-6.30043374D-03 EMin= 2.30217113D-03 Quartic linear search produced a step of 0.27957. Iteration 1 RMS(Cart)= 0.06770323 RMS(Int)= 0.00856802 Iteration 2 RMS(Cart)= 0.00731946 RMS(Int)= 0.00503814 Iteration 3 RMS(Cart)= 0.00019259 RMS(Int)= 0.00503681 Iteration 4 RMS(Cart)= 0.00000564 RMS(Int)= 0.00503681 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00503681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71072 -0.00263 -0.00423 -0.00940 -0.01363 2.69710 R2 2.91462 0.00008 -0.00064 0.00019 -0.00045 2.91417 R3 2.07352 0.00023 -0.00030 0.00069 0.00039 2.07391 R4 2.07325 0.00036 0.00043 0.00148 0.00191 2.07516 R5 2.70928 -0.00222 -0.00236 -0.00775 -0.01010 2.69918 R6 5.25004 0.00939 0.10602 0.05991 0.16593 5.41598 R7 2.91433 0.00020 -0.00108 0.00081 -0.00027 2.91406 R8 2.07345 0.00023 0.00074 0.00112 0.00186 2.07531 R9 2.07232 0.00028 0.00036 0.00108 0.00144 2.07376 R10 2.92370 0.00023 -0.00126 0.00153 0.00026 2.92397 R11 2.06596 0.00001 0.00020 0.00008 0.00028 2.06624 R12 2.06607 -0.00003 -0.00004 -0.00012 -0.00016 2.06591 R13 2.06586 0.00004 0.00005 0.00017 0.00021 2.06608 R14 2.06585 0.00000 -0.00022 -0.00005 -0.00028 2.06558 R15 2.25804 -0.00044 0.00043 -0.00330 -0.00287 2.25517 R16 2.27186 -0.00168 0.00380 -0.00837 -0.00457 2.26730 R17 2.25345 -0.00726 0.05508 -0.01053 0.04456 2.29800 A1 1.89432 -0.00038 -0.00005 -0.00283 -0.00288 1.89144 A2 1.88544 0.00059 -0.00099 0.00988 0.00889 1.89433 A3 1.89506 0.00027 -0.00130 0.00168 0.00036 1.89542 A4 1.95386 -0.00019 0.00037 -0.00291 -0.00254 1.95132 A5 1.95419 -0.00017 0.00090 -0.00339 -0.00249 1.95170 A6 1.87903 -0.00008 0.00097 -0.00177 -0.00082 1.87821 A7 1.95119 0.00162 0.00019 0.00769 0.00789 1.95909 A8 2.45989 -0.00166 -0.00187 -0.00995 -0.01182 2.44807 A9 1.81925 -0.00003 0.00161 0.00161 0.00321 1.82246 A10 1.89424 -0.00057 0.00108 -0.00335 -0.00227 1.89197 A11 1.89624 0.00017 -0.00111 0.00013 -0.00099 1.89525 A12 1.88692 0.00050 -0.00092 0.00711 0.00619 1.89312 A13 1.95289 0.00016 0.00005 -0.00147 -0.00143 1.95146 A14 1.95434 -0.00010 -0.00010 -0.00094 -0.00105 1.95329 A15 1.87740 -0.00013 0.00092 -0.00109 -0.00017 1.87724 A16 1.84292 -0.00030 -0.00169 -0.00089 -0.00259 1.84033 A17 1.93541 0.00013 0.00058 0.00090 0.00148 1.93689 A18 1.93681 0.00010 0.00068 0.00057 0.00125 1.93806 A19 1.94065 0.00007 0.00004 -0.00007 -0.00002 1.94063 A20 1.94151 0.00011 0.00074 0.00032 0.00106 1.94257 A21 1.86792 -0.00009 -0.00031 -0.00078 -0.00109 1.86683 A22 1.84206 -0.00036 0.00046 -0.00065 -0.00019 1.84186 A23 1.93528 0.00012 -0.00015 0.00071 0.00056 1.93584 A24 1.93718 0.00005 -0.00017 -0.00091 -0.00108 1.93610 A25 1.94060 0.00009 -0.00057 0.00072 0.00016 1.94076 A26 1.94164 0.00023 0.00017 0.00102 0.00119 1.94283 A27 1.86844 -0.00011 0.00023 -0.00086 -0.00063 1.86782 A28 1.67515 -0.00540 -0.03927 -0.00508 -0.04926 1.62589 A29 2.25852 -0.00057 -0.02406 -0.04527 -0.08366 2.17485 A30 0.84197 0.01606 0.03838 0.14817 0.19905 1.04101 A31 2.02318 0.00400 -0.01085 0.03038 -0.00204 2.02114 A32 2.19991 -0.00209 0.00592 -0.07291 -0.08362 2.11629 A33 2.06003 -0.00209 0.01896 0.04026 0.07845 2.13849 D1 0.00912 -0.00003 0.00115 0.00230 0.00346 0.01258 D2 -2.71244 -0.00003 0.00087 0.00286 0.00373 -2.70871 D3 2.13110 -0.00013 0.00097 0.00299 0.00396 2.13506 D4 -0.59046 -0.00013 0.00069 0.00355 0.00424 -0.58622 D5 -2.11902 0.00023 0.00088 0.00711 0.00800 -2.11102 D6 1.44260 0.00024 0.00060 0.00767 0.00828 1.45088 D7 -0.00565 0.00002 -0.00068 -0.00095 -0.00162 -0.00727 D8 -2.10889 0.00007 -0.00020 -0.00181 -0.00201 -2.11089 D9 2.09988 0.00010 -0.00028 -0.00061 -0.00089 2.09899 D10 -2.08514 -0.00035 0.00036 -0.00958 -0.00921 -2.09435 D11 2.09481 -0.00030 0.00084 -0.01044 -0.00959 2.08522 D12 0.02039 -0.00027 0.00076 -0.00924 -0.00848 0.01191 D13 2.08597 0.00001 -0.00178 -0.00281 -0.00458 2.08139 D14 -0.01726 0.00006 -0.00130 -0.00367 -0.00497 -0.02223 D15 -2.09168 0.00009 -0.00138 -0.00247 -0.00385 -2.09554 D16 -0.00877 0.00004 -0.00114 -0.00267 -0.00382 -0.01259 D17 2.11846 -0.00001 -0.00110 -0.00642 -0.00752 2.11093 D18 -2.13216 0.00021 -0.00110 -0.00379 -0.00490 -2.13706 D19 2.86452 -0.00052 -0.00172 -0.00649 -0.00821 2.85631 D20 -1.29143 -0.00057 -0.00168 -0.01024 -0.01192 -1.30335 D21 0.74113 -0.00036 -0.00168 -0.00761 -0.00929 0.73184 D22 3.12598 -0.00225 0.05762 -0.04567 0.01074 3.13672 D23 -0.87246 -0.00290 -0.07206 -0.04309 -0.09947 -0.97194 D24 0.78030 0.00642 0.02618 0.16754 0.17926 0.95956 D25 0.38570 -0.00252 0.05750 -0.04628 0.01000 0.39570 D26 2.67045 -0.00318 -0.07219 -0.04370 -0.10022 2.57023 D27 -1.95997 0.00615 0.02605 0.16693 0.17852 -1.78145 D28 0.00476 -0.00004 0.00065 0.00189 0.00253 0.00729 D29 2.10865 -0.00006 -0.00001 0.00176 0.00174 2.11039 D30 -2.10093 -0.00004 0.00042 0.00173 0.00215 -2.09879 D31 -2.08748 0.00003 0.00129 0.00484 0.00612 -2.08136 D32 0.01641 0.00000 0.00063 0.00471 0.00533 0.02174 D33 2.09001 0.00003 0.00106 0.00468 0.00574 2.09575 D34 2.08633 0.00015 0.00014 0.00795 0.00808 2.09441 D35 -2.09297 0.00012 -0.00052 0.00782 0.00729 -2.08568 D36 -0.01937 0.00015 -0.00009 0.00780 0.00770 -0.01166 D37 0.00053 0.00001 0.00002 -0.00056 -0.00054 -0.00001 D38 2.10028 -0.00002 -0.00019 0.00029 0.00011 2.10039 D39 -2.10208 0.00005 -0.00016 0.00037 0.00022 -2.10186 D40 -2.09993 0.00000 0.00034 -0.00106 -0.00073 -2.10066 D41 -0.00018 -0.00002 0.00013 -0.00021 -0.00008 -0.00026 D42 2.08065 0.00004 0.00016 -0.00014 0.00003 2.08067 D43 2.10315 0.00000 0.00021 -0.00025 -0.00005 2.10311 D44 -2.08028 -0.00002 0.00000 0.00060 0.00060 -2.07968 D45 0.00054 0.00004 0.00003 0.00068 0.00071 0.00125 Item Value Threshold Converged? Maximum Force 0.016059 0.000450 NO RMS Force 0.002482 0.000300 NO Maximum Displacement 0.500094 0.001800 NO RMS Displacement 0.069979 0.001200 NO Predicted change in Energy=-3.470499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224692 0.287269 -0.081967 2 8 0 -0.050013 1.097538 -0.057255 3 6 0 1.145563 0.316245 -0.038625 4 6 0 0.752618 -1.174896 -0.033419 5 6 0 -0.794308 -1.193428 -0.061720 6 1 0 -1.843785 0.543717 0.787161 7 1 0 -1.800575 0.532717 -0.984186 8 1 0 1.747606 0.576476 -0.919467 9 1 0 1.725879 0.589998 0.851626 10 1 0 1.170012 -1.692694 -0.901294 11 1 0 1.139628 -1.679715 0.855700 12 1 0 -1.167271 -1.720397 -0.944076 13 1 0 -1.201606 -1.706525 0.813272 14 5 0 0.800769 3.722667 0.716623 15 1 0 1.930160 3.526167 0.384913 16 1 0 0.309802 4.742853 0.319517 17 1 0 0.242810 2.996670 1.516867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427241 0.000000 3 C 2.370829 1.428344 0.000000 4 C 2.459683 2.410133 1.542055 0.000000 5 C 1.542111 2.408842 2.458200 1.547296 0.000000 6 H 1.097463 2.058489 3.109641 3.219983 2.199926 7 H 1.098127 2.059779 3.101721 3.215384 2.200703 8 H 3.101549 2.060667 1.098207 2.200542 3.213973 9 H 3.109520 2.058508 1.097385 2.201225 3.219651 10 H 3.213434 3.160104 2.186466 1.093407 2.193788 11 H 3.215316 3.156242 2.187170 1.093230 2.195049 12 H 2.185693 3.158397 3.212002 2.193819 1.093320 13 H 2.185680 3.153847 3.213492 2.195110 1.093055 14 B 4.067210 2.866011 3.506136 4.954897 5.226670 15 H 4.545496 3.164623 3.331452 4.864319 5.467795 16 H 4.729492 3.682357 4.519029 5.944780 6.050111 17 H 3.471410 2.484011 3.227878 4.479426 4.596137 6 7 8 9 10 6 H 0.000000 7 H 1.771908 0.000000 8 H 3.976399 3.549041 0.000000 9 H 3.570546 3.976099 1.771278 0.000000 10 H 4.115263 3.712642 2.341597 2.931279 0.000000 11 H 3.721438 4.113980 2.934494 2.344207 1.757305 12 H 2.929346 2.340771 3.711164 4.114947 2.337839 13 H 2.340227 2.933227 4.112460 3.720975 2.926517 14 B 4.135742 4.453708 3.670396 3.269200 5.663932 15 H 4.826953 4.975294 3.230389 2.980040 5.428505 16 H 4.742296 4.886571 4.578326 4.419799 6.606558 17 H 3.302019 4.062235 3.749330 2.904154 5.356990 11 12 13 14 15 11 H 0.000000 12 H 2.926197 0.000000 13 H 2.341772 1.757738 0.000000 14 B 5.414785 6.021466 5.787484 0.000000 15 H 5.286567 6.235922 6.113306 1.193385 0.000000 16 H 6.498114 6.749224 6.642486 1.199801 2.027354 17 H 4.807287 5.504116 4.970053 1.216051 2.099723 16 17 16 H 0.000000 17 H 2.118323 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502257 -1.257043 -0.080591 2 8 0 -0.535350 -0.285399 -0.208266 3 6 0 -0.037876 1.050990 -0.126107 4 6 0 1.486884 0.990037 0.095987 5 6 0 1.839033 -0.516362 0.125627 6 1 0 0.264317 -1.912252 0.767059 7 1 0 0.514741 -1.877259 -0.986715 8 1 0 -0.294163 1.577693 -1.055063 9 1 0 -0.551576 1.563127 0.697350 10 1 0 2.020376 1.504886 -0.707665 11 1 0 1.767318 1.481909 1.031172 12 1 0 2.552160 -0.771228 -0.662943 13 1 0 2.299031 -0.798253 1.076263 14 5 0 -3.363691 -0.018622 0.170328 15 1 0 -3.368201 1.124722 -0.171595 16 1 0 -4.189343 -0.720842 -0.344169 17 1 0 -2.655193 -0.401940 1.081305 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5075979 1.9095435 1.5609152 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.1987601536 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 3.12D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002136 0.002207 0.000657 Ang= 0.36 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.071923236 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000467814 0.001919738 -0.000254114 2 8 0.001146318 -0.001476041 -0.003029968 3 6 0.000633961 0.000973301 0.000022341 4 6 0.000008459 -0.000433123 -0.000122027 5 6 -0.000287013 -0.000869526 -0.000147134 6 1 -0.000265047 0.000018787 0.000004100 7 1 -0.000243370 -0.000291196 0.000081234 8 1 0.000061457 -0.000235259 0.000176596 9 1 0.000034792 -0.000018858 -0.000312023 10 1 0.000019010 0.000065953 0.000091379 11 1 -0.000103134 0.000055766 0.000072306 12 1 -0.000085628 -0.000037597 0.000109086 13 1 0.000046136 -0.000079564 0.000086231 14 5 -0.003312593 -0.001749167 0.010660398 15 1 0.000061321 -0.004353638 -0.000223708 16 1 -0.003916712 -0.004697009 -0.000378648 17 1 0.006669857 0.011207431 -0.006836050 ------------------------------------------------------------------- Cartesian Forces: Max 0.011207431 RMS 0.002871734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014246938 RMS 0.002102003 Search for a local minimum. Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.10D-03 DEPred=-3.47D-03 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-01 DXNew= 1.4270D+00 1.2649D+00 Trust test= 1.47D+00 RLast= 4.22D-01 DXMaxT set to 1.26D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00285 0.00748 0.01218 0.02241 Eigenvalues --- 0.02458 0.02908 0.04265 0.04552 0.04977 Eigenvalues --- 0.05387 0.05649 0.05703 0.06641 0.06827 Eigenvalues --- 0.07116 0.07128 0.08042 0.09229 0.09237 Eigenvalues --- 0.09547 0.10447 0.11784 0.12454 0.16145 Eigenvalues --- 0.19699 0.21770 0.21808 0.23184 0.26153 Eigenvalues --- 0.26232 0.27056 0.27297 0.28080 0.33855 Eigenvalues --- 0.33863 0.33864 0.33865 0.34441 0.34442 Eigenvalues --- 0.34442 0.34442 0.38268 0.40754 0.42264 RFO step: Lambda=-2.85970691D-03 EMin= 2.29818011D-03 Quartic linear search produced a step of 0.41076. Iteration 1 RMS(Cart)= 0.06052983 RMS(Int)= 0.00644598 Iteration 2 RMS(Cart)= 0.00512147 RMS(Int)= 0.00399069 Iteration 3 RMS(Cart)= 0.00002456 RMS(Int)= 0.00399065 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00399065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69710 0.00018 -0.00560 -0.00151 -0.00710 2.69000 R2 2.91417 0.00074 -0.00018 0.00320 0.00302 2.91718 R3 2.07391 0.00015 0.00016 0.00041 0.00056 2.07447 R4 2.07516 0.00000 0.00078 0.00021 0.00099 2.07615 R5 2.69918 0.00007 -0.00415 -0.00087 -0.00501 2.69417 R6 5.41598 0.00110 0.06816 0.01600 0.08416 5.50014 R7 2.91406 0.00068 -0.00011 0.00272 0.00260 2.91667 R8 2.07531 -0.00017 0.00076 -0.00026 0.00051 2.07582 R9 2.07376 -0.00024 0.00059 -0.00082 -0.00023 2.07353 R10 2.92397 0.00046 0.00011 0.00162 0.00172 2.92568 R11 2.06624 -0.00010 0.00012 -0.00027 -0.00016 2.06608 R12 2.06591 0.00000 -0.00007 -0.00004 -0.00010 2.06580 R13 2.06608 -0.00004 0.00009 -0.00013 -0.00004 2.06604 R14 2.06558 0.00009 -0.00011 0.00022 0.00011 2.06569 R15 2.25517 0.00084 -0.00118 0.00434 0.00316 2.25834 R16 2.26730 -0.00227 -0.00188 -0.00995 -0.01183 2.25546 R17 2.29800 -0.01425 0.01830 -0.03947 -0.02117 2.27683 A1 1.89144 -0.00028 -0.00118 -0.00154 -0.00272 1.88872 A2 1.89433 0.00011 0.00365 0.00072 0.00438 1.89870 A3 1.89542 0.00037 0.00015 0.00419 0.00432 1.89974 A4 1.95132 0.00011 -0.00105 -0.00069 -0.00174 1.94958 A5 1.95170 -0.00016 -0.00102 -0.00092 -0.00194 1.94976 A6 1.87821 -0.00012 -0.00034 -0.00152 -0.00188 1.87633 A7 1.95909 0.00071 0.00324 0.00402 0.00726 1.96634 A8 2.44807 -0.00165 -0.00486 -0.01195 -0.01680 2.43127 A9 1.82246 0.00086 0.00132 0.00608 0.00738 1.82985 A10 1.89197 -0.00058 -0.00093 -0.00284 -0.00376 1.88821 A11 1.89525 0.00032 -0.00041 0.00334 0.00291 1.89816 A12 1.89312 0.00024 0.00254 0.00095 0.00350 1.89662 A13 1.95146 0.00015 -0.00059 -0.00021 -0.00079 1.95067 A14 1.95329 0.00004 -0.00043 -0.00020 -0.00064 1.95265 A15 1.87724 -0.00015 -0.00007 -0.00083 -0.00090 1.87633 A16 1.84033 0.00034 -0.00106 0.00119 0.00011 1.84044 A17 1.93689 -0.00011 0.00061 0.00021 0.00082 1.93771 A18 1.93806 -0.00011 0.00051 -0.00079 -0.00027 1.93779 A19 1.94063 0.00000 -0.00001 0.00066 0.00066 1.94129 A20 1.94257 -0.00021 0.00043 -0.00158 -0.00115 1.94141 A21 1.86683 0.00009 -0.00045 0.00028 -0.00017 1.86666 A22 1.84186 -0.00019 -0.00008 -0.00088 -0.00097 1.84089 A23 1.93584 0.00005 0.00023 0.00085 0.00109 1.93693 A24 1.93610 0.00010 -0.00044 0.00030 -0.00014 1.93596 A25 1.94076 0.00012 0.00007 0.00113 0.00121 1.94197 A26 1.94283 -0.00001 0.00049 -0.00108 -0.00059 1.94224 A27 1.86782 -0.00006 -0.00026 -0.00029 -0.00055 1.86727 A28 1.62589 -0.00522 -0.02024 -0.07196 -0.09787 1.52802 A29 2.17485 -0.00856 -0.03437 -0.10362 -0.14356 2.03129 A30 1.04101 0.00727 0.08176 0.07971 0.16859 1.20960 A31 2.02114 0.00529 -0.00084 0.01971 0.00183 2.02297 A32 2.11629 -0.00089 -0.03435 -0.00568 -0.04567 2.07062 A33 2.13849 -0.00369 0.03222 -0.00049 0.04975 2.18824 D1 0.01258 0.00000 0.00142 0.00349 0.00491 0.01749 D2 -2.70871 -0.00009 0.00153 0.00771 0.00923 -2.69948 D3 2.13506 0.00003 0.00163 0.00216 0.00378 2.13885 D4 -0.58622 -0.00007 0.00174 0.00637 0.00810 -0.57812 D5 -2.11102 0.00015 0.00329 0.00303 0.00633 -2.10470 D6 1.45088 0.00005 0.00340 0.00724 0.01065 1.46152 D7 -0.00727 -0.00003 -0.00066 -0.00221 -0.00285 -0.01013 D8 -2.11089 -0.00008 -0.00082 -0.00350 -0.00431 -2.11521 D9 2.09899 -0.00010 -0.00037 -0.00388 -0.00424 2.09475 D10 -2.09435 -0.00004 -0.00378 -0.00168 -0.00545 -2.09980 D11 2.08522 -0.00010 -0.00394 -0.00297 -0.00691 2.07831 D12 0.01191 -0.00012 -0.00348 -0.00335 -0.00683 0.00508 D13 2.08139 0.00015 -0.00188 0.00141 -0.00046 2.08093 D14 -0.02223 0.00009 -0.00204 0.00012 -0.00192 -0.02415 D15 -2.09554 0.00007 -0.00158 -0.00026 -0.00184 -2.09738 D16 -0.01259 0.00003 -0.00157 -0.00327 -0.00484 -0.01743 D17 2.11093 0.00005 -0.00309 -0.00323 -0.00632 2.10461 D18 -2.13706 0.00018 -0.00201 -0.00189 -0.00389 -2.14095 D19 2.85631 -0.00053 -0.00337 -0.01037 -0.01377 2.84254 D20 -1.30335 -0.00050 -0.00489 -0.01033 -0.01525 -1.31860 D21 0.73184 -0.00037 -0.00382 -0.00899 -0.01282 0.71901 D22 3.13672 0.00097 0.00441 0.06092 0.06040 -3.08607 D23 -0.97194 -0.00122 -0.04086 -0.03216 -0.05751 -1.02945 D24 0.95956 0.00098 0.07363 0.04628 0.10937 1.06893 D25 0.39570 0.00084 0.00411 0.06488 0.06403 0.45973 D26 2.57023 -0.00134 -0.04116 -0.02820 -0.05388 2.51635 D27 -1.78145 0.00086 0.07333 0.05024 0.11300 -1.66845 D28 0.00729 -0.00005 0.00104 0.00166 0.00267 0.00996 D29 2.11039 0.00010 0.00071 0.00329 0.00399 2.11438 D30 -2.09879 0.00006 0.00088 0.00326 0.00414 -2.09465 D31 -2.08136 -0.00016 0.00251 -0.00050 0.00200 -2.07936 D32 0.02174 -0.00001 0.00219 0.00113 0.00331 0.02505 D33 2.09575 -0.00005 0.00236 0.00111 0.00346 2.09921 D34 2.09441 -0.00010 0.00332 0.00086 0.00417 2.09858 D35 -2.08568 0.00004 0.00300 0.00249 0.00548 -2.08019 D36 -0.01166 0.00001 0.00316 0.00247 0.00563 -0.00603 D37 -0.00001 0.00004 -0.00022 0.00032 0.00010 0.00009 D38 2.10039 0.00005 0.00004 0.00143 0.00148 2.10187 D39 -2.10186 0.00004 0.00009 0.00110 0.00119 -2.10067 D40 -2.10066 -0.00003 -0.00030 -0.00102 -0.00132 -2.10198 D41 -0.00026 -0.00002 -0.00003 0.00009 0.00006 -0.00020 D42 2.08067 -0.00003 0.00001 -0.00024 -0.00023 2.08044 D43 2.10311 0.00000 -0.00002 -0.00076 -0.00079 2.10232 D44 -2.07968 0.00001 0.00025 0.00035 0.00059 -2.07909 D45 0.00125 0.00000 0.00029 0.00002 0.00031 0.00156 Item Value Threshold Converged? Maximum Force 0.014247 0.000450 NO RMS Force 0.002102 0.000300 NO Maximum Displacement 0.350480 0.001800 NO RMS Displacement 0.060626 0.001200 NO Predicted change in Energy=-1.944895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220782 0.290083 -0.097627 2 8 0 -0.043398 1.089351 -0.062329 3 6 0 1.149689 0.309204 -0.039649 4 6 0 0.750386 -1.181679 -0.036094 5 6 0 -0.797307 -1.194213 -0.073861 6 1 0 -1.848517 0.547001 0.765520 7 1 0 -1.789615 0.535988 -1.004820 8 1 0 1.756548 0.566249 -0.918453 9 1 0 1.729133 0.579434 0.852096 10 1 0 1.171684 -1.702619 -0.900088 11 1 0 1.128770 -1.686961 0.856403 12 1 0 -1.168166 -1.721240 -0.957042 13 1 0 -1.211387 -1.704342 0.799754 14 5 0 0.791633 3.752863 0.762120 15 1 0 1.877587 3.487277 0.339823 16 1 0 0.237122 4.669279 0.235586 17 1 0 0.369218 3.128988 1.702334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423485 0.000000 3 C 2.371257 1.425693 0.000000 4 C 2.460767 2.405901 1.543433 0.000000 5 C 1.543707 2.404824 2.460127 1.548205 0.000000 6 H 1.097762 2.058624 3.113532 3.222610 2.200325 7 H 1.098653 2.060042 3.102014 3.215652 2.201126 8 H 3.100728 2.060677 1.098475 2.201403 3.214769 9 H 3.112506 2.058654 1.097264 2.201895 3.222750 10 H 3.215385 3.158063 2.188211 1.093324 2.195007 11 H 3.215474 3.150549 2.188155 1.093176 2.194986 12 H 2.187872 3.156745 3.215084 2.195477 1.093299 13 H 2.187033 3.148350 3.214598 2.195534 1.093113 14 B 4.096319 2.910548 3.553847 4.998855 5.262809 15 H 4.473623 3.098703 3.282375 4.817784 5.407638 16 H 4.627513 3.603239 4.463047 5.879708 5.962076 17 H 3.718514 2.728444 3.405118 4.663612 4.817232 6 7 8 9 10 6 H 0.000000 7 H 1.771354 0.000000 8 H 3.979024 3.547344 0.000000 9 H 3.578844 3.978895 1.770810 0.000000 10 H 4.117846 3.713707 2.343111 2.930642 0.000000 11 H 3.723316 4.113711 2.936184 2.344568 1.757085 12 H 2.928313 2.341700 3.713227 4.118303 2.340618 13 H 2.340011 2.934265 4.112962 3.723577 2.927199 14 B 4.153067 4.487004 3.729597 3.310235 5.715738 15 H 4.765533 4.895564 3.182815 2.956352 5.382444 16 H 4.650151 4.767637 4.524966 4.396932 6.539438 17 H 3.530245 4.325840 3.919290 3.012059 5.546258 11 12 13 14 15 11 H 0.000000 12 H 2.926717 0.000000 13 H 2.340906 1.757409 0.000000 14 B 5.451077 6.063179 5.813312 0.000000 15 H 5.253601 6.171477 6.058564 1.195060 0.000000 16 H 6.448429 6.651010 6.560450 1.193540 2.024628 17 H 4.948322 5.741128 5.164692 1.204847 2.063973 16 17 16 H 0.000000 17 H 2.131031 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.496719 -1.257146 -0.081719 2 8 0 -0.527200 -0.277229 -0.214617 3 6 0 -0.026152 1.055134 -0.134871 4 6 0 1.497629 0.983511 0.099967 5 6 0 1.839050 -0.526178 0.134763 6 1 0 0.250772 -1.913100 0.763454 7 1 0 0.513547 -1.878034 -0.987949 8 1 0 -0.270201 1.580719 -1.068063 9 1 0 -0.541691 1.575950 0.681805 10 1 0 2.042029 1.494180 -0.698909 11 1 0 1.773489 1.473545 1.037412 12 1 0 2.557860 -0.788282 -0.646208 13 1 0 2.288140 -0.809476 1.090251 14 5 0 -3.399032 -0.018777 0.181704 15 1 0 -3.306388 1.092811 -0.247196 16 1 0 -4.090051 -0.763525 -0.444701 17 1 0 -2.848221 -0.284994 1.219679 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4611903 1.8861343 1.5482810 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.7816261073 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 3.14D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002530 0.002339 0.001818 Ang= 0.45 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.074425769 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.001531922 -0.000389431 -0.000218813 2 8 0.001758900 0.004208331 -0.000953325 3 6 0.001043805 -0.000977003 -0.000264296 4 6 -0.000154249 -0.000297927 -0.000053109 5 6 -0.000051935 -0.000517452 -0.000028596 6 1 0.000075334 0.000196357 -0.000001495 7 1 0.000154536 -0.000082906 0.000146905 8 1 -0.000213555 -0.000101622 0.000213264 9 1 -0.000174862 0.000096512 -0.000183702 10 1 0.000005233 0.000105892 0.000017310 11 1 -0.000059608 0.000059547 0.000091864 12 1 -0.000008404 0.000054782 0.000036985 13 1 0.000080361 -0.000021861 0.000079006 14 5 0.002981609 -0.008013648 0.001081705 15 1 0.000597345 -0.001197509 0.001190014 16 1 -0.004995947 -0.001683320 0.002925978 17 1 0.000493358 0.008561259 -0.004079694 ------------------------------------------------------------------- Cartesian Forces: Max 0.008561259 RMS 0.002128694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007913513 RMS 0.001450322 Search for a local minimum. Step number 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.50D-03 DEPred=-1.94D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 2.1273D+00 1.0016D+00 Trust test= 1.29D+00 RLast= 3.34D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00286 0.00754 0.01213 0.02025 Eigenvalues --- 0.02463 0.02908 0.04270 0.04565 0.04979 Eigenvalues --- 0.05393 0.05666 0.05722 0.06816 0.07117 Eigenvalues --- 0.07120 0.07842 0.08126 0.09191 0.09198 Eigenvalues --- 0.09539 0.10430 0.11123 0.11774 0.16612 Eigenvalues --- 0.19365 0.21649 0.21777 0.23186 0.26162 Eigenvalues --- 0.26239 0.27055 0.27314 0.28069 0.33857 Eigenvalues --- 0.33864 0.33865 0.33866 0.34441 0.34442 Eigenvalues --- 0.34442 0.34442 0.36044 0.40236 0.40871 RFO step: Lambda=-1.47939330D-03 EMin= 2.29746547D-03 Quartic linear search produced a step of 0.39811. Iteration 1 RMS(Cart)= 0.04832136 RMS(Int)= 0.00392005 Iteration 2 RMS(Cart)= 0.00332505 RMS(Int)= 0.00197026 Iteration 3 RMS(Cart)= 0.00000543 RMS(Int)= 0.00197026 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00197026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69000 0.00136 -0.00283 0.00249 -0.00034 2.68966 R2 2.91718 0.00036 0.00120 0.00144 0.00264 2.91983 R3 2.07447 0.00000 0.00022 -0.00009 0.00014 2.07461 R4 2.07615 -0.00022 0.00040 -0.00062 -0.00022 2.07593 R5 2.69417 0.00100 -0.00199 0.00208 0.00009 2.69426 R6 5.50014 -0.00208 0.03351 -0.02898 0.00453 5.50467 R7 2.91667 0.00033 0.00104 0.00110 0.00214 2.91880 R8 2.07582 -0.00031 0.00020 -0.00092 -0.00072 2.07510 R9 2.07353 -0.00022 -0.00009 -0.00068 -0.00077 2.07275 R10 2.92568 0.00007 0.00068 -0.00039 0.00029 2.92597 R11 2.06608 -0.00006 -0.00006 -0.00016 -0.00023 2.06586 R12 2.06580 0.00003 -0.00004 0.00008 0.00004 2.06585 R13 2.06604 -0.00005 -0.00002 -0.00018 -0.00019 2.06584 R14 2.06569 0.00004 0.00004 0.00007 0.00011 2.06580 R15 2.25834 0.00039 0.00126 0.00190 0.00316 2.26150 R16 2.25546 -0.00027 -0.00471 -0.00042 -0.00513 2.25034 R17 2.27683 -0.00779 -0.00843 -0.01793 -0.02636 2.25047 A1 1.88872 0.00012 -0.00108 0.00080 -0.00027 1.88845 A2 1.89870 -0.00021 0.00174 -0.00220 -0.00046 1.89824 A3 1.89974 0.00001 0.00172 -0.00066 0.00106 1.90080 A4 1.94958 0.00015 -0.00069 0.00083 0.00015 1.94973 A5 1.94976 -0.00010 -0.00077 0.00043 -0.00036 1.94939 A6 1.87633 0.00002 -0.00075 0.00067 -0.00009 1.87624 A7 1.96634 -0.00048 0.00289 -0.00168 0.00118 1.96753 A8 2.43127 -0.00113 -0.00669 -0.00996 -0.01662 2.41465 A9 1.82985 0.00154 0.00294 0.00948 0.01237 1.84222 A10 1.88821 0.00001 -0.00150 0.00046 -0.00104 1.88717 A11 1.89816 -0.00001 0.00116 -0.00036 0.00079 1.89895 A12 1.89662 -0.00009 0.00139 -0.00162 -0.00022 1.89640 A13 1.95067 0.00009 -0.00031 0.00047 0.00018 1.95085 A14 1.95265 -0.00002 -0.00026 0.00025 -0.00003 1.95262 A15 1.87633 0.00001 -0.00036 0.00071 0.00034 1.87668 A16 1.84044 0.00033 0.00005 0.00064 0.00068 1.84112 A17 1.93771 -0.00014 0.00033 -0.00053 -0.00020 1.93751 A18 1.93779 -0.00011 -0.00011 -0.00057 -0.00067 1.93712 A19 1.94129 -0.00003 0.00026 0.00035 0.00062 1.94191 A20 1.94141 -0.00017 -0.00046 -0.00079 -0.00126 1.94016 A21 1.86666 0.00010 -0.00007 0.00085 0.00078 1.86744 A22 1.84089 0.00002 -0.00039 -0.00028 -0.00067 1.84022 A23 1.93693 -0.00004 0.00043 -0.00020 0.00024 1.93717 A24 1.93596 0.00004 -0.00006 0.00033 0.00028 1.93624 A25 1.94197 0.00002 0.00048 0.00024 0.00072 1.94269 A26 1.94224 -0.00006 -0.00024 -0.00083 -0.00106 1.94118 A27 1.86727 0.00002 -0.00022 0.00071 0.00049 1.86776 A28 1.52802 -0.00030 -0.03896 -0.01017 -0.05224 1.47578 A29 2.03129 -0.00379 -0.05715 -0.04205 -0.09990 1.93139 A30 1.20960 0.00791 0.06712 0.09336 0.16302 1.37262 A31 2.02297 0.00341 0.00073 0.03458 0.02615 2.04912 A32 2.07062 0.00146 -0.01818 0.00208 -0.01644 2.05418 A33 2.18824 -0.00512 0.01981 -0.03955 -0.01145 2.17678 D1 0.01749 0.00003 0.00196 0.00376 0.00572 0.02321 D2 -2.69948 -0.00013 0.00367 0.00880 0.01242 -2.68706 D3 2.13885 0.00016 0.00151 0.00394 0.00546 2.14431 D4 -0.57812 0.00000 0.00323 0.00897 0.01216 -0.56596 D5 -2.10470 0.00007 0.00252 0.00315 0.00569 -2.09900 D6 1.46152 -0.00009 0.00424 0.00819 0.01239 1.47391 D7 -0.01013 -0.00005 -0.00114 -0.00260 -0.00373 -0.01386 D8 -2.11521 -0.00005 -0.00172 -0.00261 -0.00432 -2.11952 D9 2.09475 -0.00008 -0.00169 -0.00358 -0.00527 2.08948 D10 -2.09980 0.00004 -0.00217 -0.00090 -0.00307 -2.10287 D11 2.07831 0.00004 -0.00275 -0.00091 -0.00366 2.07465 D12 0.00508 0.00001 -0.00272 -0.00189 -0.00461 0.00047 D13 2.08093 -0.00002 -0.00018 -0.00263 -0.00282 2.07811 D14 -0.02415 -0.00002 -0.00076 -0.00264 -0.00340 -0.02755 D15 -2.09738 -0.00005 -0.00073 -0.00362 -0.00435 -2.10173 D16 -0.01743 -0.00001 -0.00193 -0.00333 -0.00525 -0.02269 D17 2.10461 0.00010 -0.00252 -0.00270 -0.00520 2.09942 D18 -2.14095 0.00006 -0.00155 -0.00295 -0.00447 -2.14543 D19 2.84254 -0.00040 -0.00548 -0.01063 -0.01619 2.82635 D20 -1.31860 -0.00029 -0.00607 -0.01000 -0.01613 -1.33473 D21 0.71901 -0.00034 -0.00511 -0.01025 -0.01541 0.70361 D22 -3.08607 -0.00109 0.02404 0.00210 0.02203 -3.06404 D23 -1.02945 0.00181 -0.02290 0.02694 0.01220 -1.01725 D24 1.06893 -0.00059 0.04354 0.02168 0.06118 1.13012 D25 0.45973 -0.00098 0.02549 0.00823 0.02961 0.48934 D26 2.51635 0.00192 -0.02145 0.03308 0.01978 2.53614 D27 -1.66845 -0.00048 0.04499 0.02782 0.06877 -1.59968 D28 0.00996 -0.00002 0.00106 0.00151 0.00256 0.01252 D29 2.11438 0.00008 0.00159 0.00203 0.00361 2.11799 D30 -2.09465 0.00005 0.00165 0.00238 0.00403 -2.09062 D31 -2.07936 -0.00006 0.00079 0.00137 0.00215 -2.07721 D32 0.02505 0.00003 0.00132 0.00189 0.00321 0.02826 D33 2.09921 0.00000 0.00138 0.00224 0.00362 2.10283 D34 2.09858 -0.00013 0.00166 -0.00004 0.00160 2.10018 D35 -2.08019 -0.00003 0.00218 0.00048 0.00266 -2.07754 D36 -0.00603 -0.00006 0.00224 0.00083 0.00307 -0.00296 D37 0.00009 0.00004 0.00004 0.00064 0.00069 0.00078 D38 2.10187 0.00001 0.00059 0.00037 0.00096 2.10283 D39 -2.10067 0.00001 0.00048 0.00087 0.00135 -2.09932 D40 -2.10198 0.00002 -0.00053 0.00070 0.00017 -2.10181 D41 -0.00020 -0.00001 0.00002 0.00042 0.00044 0.00024 D42 2.08044 -0.00001 -0.00009 0.00093 0.00084 2.08128 D43 2.10232 0.00001 -0.00031 -0.00008 -0.00039 2.10192 D44 -2.07909 -0.00002 0.00024 -0.00036 -0.00012 -2.07921 D45 0.00156 -0.00001 0.00012 0.00015 0.00027 0.00183 Item Value Threshold Converged? Maximum Force 0.007914 0.000450 NO RMS Force 0.001450 0.000300 NO Maximum Displacement 0.245511 0.001800 NO RMS Displacement 0.048070 0.001200 NO Predicted change in Energy=-1.115177D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.213093 0.297642 -0.112747 2 8 0 -0.030225 1.088239 -0.072947 3 6 0 1.158062 0.300831 -0.046364 4 6 0 0.747742 -1.188206 -0.037149 5 6 0 -0.800027 -1.190859 -0.079715 6 1 0 -1.844258 0.563101 0.745392 7 1 0 -1.774761 0.543026 -1.024390 8 1 0 1.767467 0.550012 -0.925195 9 1 0 1.737818 0.570532 0.844833 10 1 0 1.168896 -1.716166 -0.896790 11 1 0 1.118753 -1.691057 0.859832 12 1 0 -1.172285 -1.720226 -0.960781 13 1 0 -1.219102 -1.693232 0.796083 14 5 0 0.779191 3.752674 0.781967 15 1 0 1.842778 3.452851 0.322553 16 1 0 0.150407 4.586592 0.209880 17 1 0 0.465236 3.258907 1.819208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423307 0.000000 3 C 2.372086 1.425743 0.000000 4 C 2.461368 2.405975 1.544564 0.000000 5 C 1.545105 2.405603 2.461780 1.548357 0.000000 6 H 1.097834 2.058194 3.116021 3.224579 2.201726 7 H 1.098534 2.060560 3.101071 3.214783 2.202015 8 H 3.099597 2.060998 1.098094 2.202242 3.215197 9 H 3.114371 2.058231 1.096854 2.202568 3.224585 10 H 3.216212 3.159319 2.188976 1.093204 2.195499 11 H 3.215329 3.148764 2.188688 1.093198 2.194234 12 H 2.189205 3.159118 3.217350 2.196052 1.093198 13 H 2.188513 3.147257 3.215107 2.194949 1.093173 14 B 4.087414 2.912945 3.570000 5.008417 5.260698 15 H 4.413975 3.042359 3.246562 4.782039 5.358197 16 H 4.512018 3.514412 4.410077 5.810863 5.862263 17 H 3.913863 2.921905 3.565190 4.827285 5.000722 6 7 8 9 10 6 H 0.000000 7 H 1.771260 0.000000 8 H 3.979395 3.543624 0.000000 9 H 3.583463 3.979066 1.770396 0.000000 10 H 4.119577 3.712863 2.344068 2.930173 0.000000 11 H 3.724749 4.112644 2.937609 2.344836 1.757516 12 H 2.928507 2.342932 3.714483 4.120257 2.342059 13 H 2.341886 2.936619 4.112729 3.724297 2.927265 14 B 4.130036 4.481901 3.761401 3.323995 5.733961 15 H 4.703581 4.834038 3.160541 2.931135 5.353470 16 H 4.522603 4.645441 4.494136 4.364834 6.479722 17 H 3.708667 4.525444 4.070094 3.129893 5.711666 11 12 13 14 15 11 H 0.000000 12 H 2.926488 0.000000 13 H 2.338725 1.757695 0.000000 14 B 5.454868 6.066140 5.800972 0.000000 15 H 5.222325 6.123583 6.006789 1.196734 0.000000 16 H 6.385062 6.549497 6.454098 1.190828 2.040143 17 H 5.084254 5.933092 5.329865 1.190900 2.043333 16 17 16 H 0.000000 17 H 2.109929 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484424 -1.256268 -0.083925 2 8 0 -0.527630 -0.265397 -0.224372 3 6 0 -0.013712 1.062123 -0.144851 4 6 0 1.507771 0.974189 0.106212 5 6 0 1.833363 -0.539002 0.146821 6 1 0 0.223304 -1.910844 0.757851 7 1 0 0.504027 -1.876102 -0.990677 8 1 0 -0.242284 1.586837 -1.081996 9 1 0 -0.531620 1.590955 0.664592 10 1 0 2.065742 1.478629 -0.687076 11 1 0 1.778249 1.461466 1.046682 12 1 0 2.558221 -0.810232 -0.625252 13 1 0 2.268189 -0.824534 1.108291 14 5 0 -3.401161 -0.016128 0.182968 15 1 0 -3.257304 1.076764 -0.282935 16 1 0 -3.989475 -0.818072 -0.471893 17 1 0 -3.021276 -0.197307 1.297016 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4234156 1.8832070 1.5481935 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.6205252392 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 3.15D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001834 0.002185 0.002336 Ang= 0.42 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.075901015 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.001699064 -0.001126535 0.000079612 2 8 0.001923147 0.005609423 0.000102630 3 6 0.000758020 -0.001698055 -0.000239854 4 6 -0.000068775 0.000133588 0.000037122 5 6 0.000040073 0.000207015 0.000070602 6 1 0.000134024 0.000102842 -0.000085976 7 1 0.000236449 -0.000017125 0.000054755 8 1 -0.000191733 -0.000034564 0.000029597 9 1 -0.000081873 0.000104668 -0.000044276 10 1 0.000024867 0.000071800 -0.000010860 11 1 0.000018624 0.000060441 0.000013506 12 1 -0.000020603 0.000079447 -0.000005629 13 1 0.000018222 0.000069362 0.000016203 14 5 0.006683517 -0.006617437 -0.002911979 15 1 -0.000525045 0.000308617 0.000350182 16 1 -0.004174273 -0.000836379 0.002047329 17 1 -0.003075575 0.003582892 0.000497037 ------------------------------------------------------------------- Cartesian Forces: Max 0.006683517 RMS 0.001906612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004160032 RMS 0.000960069 Search for a local minimum. Step number 7 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -1.48D-03 DEPred=-1.12D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 2.1273D+00 6.9433D-01 Trust test= 1.32D+00 RLast= 2.31D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00286 0.00754 0.01191 0.01921 Eigenvalues --- 0.02465 0.02914 0.04273 0.04568 0.04981 Eigenvalues --- 0.05394 0.05669 0.05724 0.06809 0.07033 Eigenvalues --- 0.07115 0.07123 0.08586 0.08910 0.09189 Eigenvalues --- 0.09195 0.09538 0.10426 0.11772 0.16362 Eigenvalues --- 0.19347 0.21545 0.21778 0.23061 0.26164 Eigenvalues --- 0.26394 0.27056 0.27316 0.28123 0.33860 Eigenvalues --- 0.33864 0.33865 0.33867 0.34441 0.34442 Eigenvalues --- 0.34442 0.34442 0.39664 0.40023 0.40862 RFO step: Lambda=-7.59333938D-04 EMin= 2.29229500D-03 Quartic linear search produced a step of 0.95978. Iteration 1 RMS(Cart)= 0.05789663 RMS(Int)= 0.00470944 Iteration 2 RMS(Cart)= 0.00432892 RMS(Int)= 0.00183053 Iteration 3 RMS(Cart)= 0.00001110 RMS(Int)= 0.00183049 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00183049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68966 0.00141 -0.00032 0.00421 0.00389 2.69355 R2 2.91983 -0.00033 0.00254 -0.00266 -0.00013 2.91969 R3 2.07461 -0.00012 0.00013 -0.00051 -0.00038 2.07422 R4 2.07593 -0.00017 -0.00022 -0.00042 -0.00064 2.07529 R5 2.69426 0.00109 0.00009 0.00329 0.00338 2.69764 R6 5.50467 -0.00356 0.00435 -0.04379 -0.03945 5.46522 R7 2.91880 -0.00023 0.00205 -0.00197 0.00009 2.91889 R8 2.07510 -0.00014 -0.00069 -0.00021 -0.00090 2.07420 R9 2.07275 -0.00005 -0.00074 0.00006 -0.00068 2.07207 R10 2.92597 0.00005 0.00027 0.00024 0.00051 2.92648 R11 2.06586 -0.00002 -0.00022 -0.00002 -0.00024 2.06562 R12 2.06585 -0.00001 0.00004 -0.00011 -0.00007 2.06577 R13 2.06584 -0.00002 -0.00018 -0.00004 -0.00022 2.06563 R14 2.06580 -0.00003 0.00011 -0.00017 -0.00006 2.06574 R15 2.26150 -0.00068 0.00304 -0.00486 -0.00182 2.25968 R16 2.25034 0.00063 -0.00492 0.00365 -0.00127 2.24907 R17 2.25047 -0.00024 -0.02530 0.00352 -0.02178 2.22870 A1 1.88845 0.00005 -0.00026 -0.00034 -0.00061 1.88784 A2 1.89824 -0.00013 -0.00044 -0.00030 -0.00075 1.89749 A3 1.90080 -0.00005 0.00102 -0.00119 -0.00015 1.90065 A4 1.94973 0.00013 0.00014 0.00035 0.00054 1.95027 A5 1.94939 -0.00005 -0.00035 0.00042 0.00003 1.94943 A6 1.87624 0.00004 -0.00008 0.00099 0.00091 1.87715 A7 1.96753 -0.00059 0.00114 -0.00148 -0.00039 1.96714 A8 2.41465 -0.00109 -0.01595 -0.00712 -0.02300 2.39165 A9 1.84222 0.00161 0.01187 0.00783 0.01959 1.86181 A10 1.88717 0.00008 -0.00099 -0.00014 -0.00114 1.88604 A11 1.89895 -0.00009 0.00075 -0.00088 -0.00014 1.89881 A12 1.89640 -0.00007 -0.00021 -0.00054 -0.00073 1.89567 A13 1.95085 0.00009 0.00017 0.00033 0.00055 1.95139 A14 1.95262 -0.00005 -0.00003 0.00043 0.00036 1.95298 A15 1.87668 0.00004 0.00033 0.00072 0.00105 1.87773 A16 1.84112 0.00024 0.00065 0.00070 0.00134 1.84246 A17 1.93751 -0.00010 -0.00019 -0.00084 -0.00103 1.93649 A18 1.93712 -0.00011 -0.00064 -0.00072 -0.00136 1.93575 A19 1.94191 -0.00003 0.00060 0.00015 0.00076 1.94268 A20 1.94016 -0.00007 -0.00121 0.00065 -0.00056 1.93960 A21 1.86744 0.00006 0.00075 0.00004 0.00079 1.86823 A22 1.84022 0.00023 -0.00065 0.00109 0.00043 1.84064 A23 1.93717 -0.00012 0.00023 -0.00129 -0.00105 1.93612 A24 1.93624 -0.00009 0.00027 -0.00099 -0.00072 1.93552 A25 1.94269 -0.00007 0.00069 0.00018 0.00087 1.94356 A26 1.94118 -0.00003 -0.00102 0.00068 -0.00032 1.94086 A27 1.86776 0.00007 0.00047 0.00028 0.00075 1.86851 A28 1.47578 0.00048 -0.05014 -0.00479 -0.05655 1.41922 A29 1.93139 -0.00358 -0.09589 -0.02524 -0.11973 1.81165 A30 1.37262 0.00408 0.15647 0.02340 0.18190 1.55452 A31 2.04912 0.00194 0.02510 0.01369 0.03051 2.07963 A32 2.05418 0.00217 -0.01577 0.02691 0.01158 2.06576 A33 2.17678 -0.00416 -0.01099 -0.03951 -0.04275 2.13403 D1 0.02321 0.00004 0.00549 0.00691 0.01241 0.03562 D2 -2.68706 -0.00016 0.01192 0.00731 0.01908 -2.66798 D3 2.14431 0.00015 0.00524 0.00695 0.01225 2.15656 D4 -0.56596 -0.00006 0.01167 0.00735 0.01892 -0.54704 D5 -2.09900 0.00010 0.00546 0.00731 0.01283 -2.08618 D6 1.47391 -0.00010 0.01189 0.00771 0.01950 1.49341 D7 -0.01386 -0.00005 -0.00358 -0.00500 -0.00859 -0.02245 D8 -2.11952 -0.00004 -0.00414 -0.00518 -0.00932 -2.12884 D9 2.08948 0.00001 -0.00505 -0.00406 -0.00911 2.08037 D10 -2.10287 0.00000 -0.00295 -0.00462 -0.00760 -2.11047 D11 2.07465 0.00001 -0.00351 -0.00480 -0.00832 2.06633 D12 0.00047 0.00006 -0.00443 -0.00368 -0.00811 -0.00765 D13 2.07811 -0.00011 -0.00270 -0.00643 -0.00916 2.06896 D14 -0.02755 -0.00010 -0.00327 -0.00661 -0.00988 -0.03743 D15 -2.10173 -0.00005 -0.00418 -0.00549 -0.00967 -2.11140 D16 -0.02269 -0.00002 -0.00504 -0.00588 -0.01091 -0.03360 D17 2.09942 0.00008 -0.00499 -0.00608 -0.01101 2.08840 D18 -2.14543 0.00005 -0.00429 -0.00600 -0.01024 -2.15567 D19 2.82635 -0.00038 -0.01554 -0.00921 -0.02490 2.80145 D20 -1.33473 -0.00029 -0.01548 -0.00941 -0.02501 -1.35974 D21 0.70361 -0.00032 -0.01479 -0.00933 -0.02423 0.67938 D22 -3.06404 -0.00025 0.02115 0.03084 0.04772 -3.01632 D23 -1.01725 0.00170 0.01171 0.04152 0.06095 -0.95630 D24 1.13012 -0.00146 0.05872 0.00662 0.06180 1.19192 D25 0.48934 -0.00014 0.02842 0.03244 0.05665 0.54599 D26 2.53614 0.00181 0.01899 0.04312 0.06988 2.60601 D27 -1.59968 -0.00135 0.06600 0.00822 0.07073 -1.52895 D28 0.01252 -0.00001 0.00246 0.00238 0.00482 0.01734 D29 2.11799 0.00005 0.00347 0.00253 0.00599 2.12398 D30 -2.09062 -0.00001 0.00386 0.00157 0.00543 -2.08519 D31 -2.07721 0.00000 0.00207 0.00336 0.00540 -2.07181 D32 0.02826 0.00006 0.00308 0.00350 0.00657 0.03483 D33 2.10283 0.00000 0.00347 0.00254 0.00601 2.10884 D34 2.10018 -0.00008 0.00154 0.00189 0.00341 2.10359 D35 -2.07754 -0.00002 0.00255 0.00204 0.00458 -2.07296 D36 -0.00296 -0.00008 0.00295 0.00107 0.00401 0.00105 D37 0.00078 0.00004 0.00066 0.00156 0.00224 0.00301 D38 2.10283 -0.00001 0.00092 0.00077 0.00170 2.10453 D39 -2.09932 0.00001 0.00130 0.00171 0.00301 -2.09630 D40 -2.10181 0.00003 0.00017 0.00205 0.00223 -2.09958 D41 0.00024 -0.00001 0.00043 0.00127 0.00170 0.00194 D42 2.08128 0.00001 0.00080 0.00221 0.00301 2.08429 D43 2.10192 0.00002 -0.00038 0.00148 0.00110 2.10303 D44 -2.07921 -0.00003 -0.00012 0.00070 0.00057 -2.07864 D45 0.00183 -0.00001 0.00026 0.00163 0.00188 0.00371 Item Value Threshold Converged? Maximum Force 0.004160 0.000450 NO RMS Force 0.000960 0.000300 NO Maximum Displacement 0.258248 0.001800 NO RMS Displacement 0.057662 0.001200 NO Predicted change in Energy=-8.283417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198684 0.315187 -0.132407 2 8 0 -0.005056 1.092774 -0.084640 3 6 0 1.174868 0.289850 -0.054048 4 6 0 0.744402 -1.193437 -0.034640 5 6 0 -0.803394 -1.177603 -0.082795 6 1 0 -1.835880 0.595489 0.716243 7 1 0 -1.746002 0.559830 -1.052529 8 1 0 1.785933 0.525582 -0.934842 9 1 0 1.757825 0.558143 0.835040 10 1 0 1.162838 -1.733076 -0.888173 11 1 0 1.105495 -1.692706 0.868323 12 1 0 -1.179863 -1.710604 -0.959726 13 1 0 -1.231328 -1.665240 0.796999 14 5 0 0.765522 3.734392 0.805379 15 1 0 1.793117 3.412035 0.285760 16 1 0 0.022861 4.458478 0.221749 17 1 0 0.569946 3.395566 1.917977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425366 0.000000 3 C 2.374980 1.427531 0.000000 4 C 2.461928 2.406439 1.544609 0.000000 5 C 1.545036 2.406648 2.463284 1.548627 0.000000 6 H 1.097631 2.059277 3.122718 3.228303 2.201895 7 H 1.098195 2.061972 3.098603 3.211255 2.201719 8 H 3.097758 2.062084 1.097619 2.202311 3.214255 9 H 3.120244 2.058978 1.096493 2.202590 3.227240 10 H 3.216107 3.161498 2.188181 1.093077 2.196191 11 H 3.215949 3.146484 2.187717 1.093160 2.194041 12 H 2.188296 3.163048 3.219756 2.196826 1.093082 13 H 2.187910 3.144467 3.215033 2.194934 1.093140 14 B 4.053209 2.892070 3.573661 4.998957 5.232403 15 H 4.326222 2.957971 3.200897 4.734219 5.286064 16 H 4.334104 3.379737 4.333665 5.703552 5.704459 17 H 4.101324 3.105472 3.728309 4.990200 5.177164 6 7 8 9 10 6 H 0.000000 7 H 1.771412 0.000000 8 H 3.981017 3.534061 0.000000 9 H 3.595862 3.979915 1.770404 0.000000 10 H 4.121732 3.707530 2.343493 2.927995 0.000000 11 H 3.729698 4.110307 2.938571 2.343707 1.757896 12 H 2.925285 2.341793 3.714444 4.122913 2.343901 13 H 2.341559 2.938805 4.111306 3.725576 2.928556 14 B 4.077738 4.453921 3.790260 3.327777 5.737524 15 H 4.613877 4.738296 3.133932 2.906485 5.314841 16 H 4.315336 4.466779 4.462488 4.312637 6.392716 17 H 3.882344 4.714756 4.225401 3.261101 5.876136 11 12 13 14 15 11 H 0.000000 12 H 2.926593 0.000000 13 H 2.338073 1.758065 0.000000 14 B 5.438100 6.045502 5.757039 0.000000 15 H 5.183684 6.052378 5.931893 1.195771 0.000000 16 H 6.279110 6.395311 6.277246 1.190155 2.057413 17 H 5.222940 6.116860 5.487525 1.179377 2.039743 16 17 16 H 0.000000 17 H 2.075157 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462635 -1.254402 -0.090378 2 8 0 -0.533626 -0.245642 -0.237129 3 6 0 0.003068 1.074735 -0.157077 4 6 0 1.518845 0.959774 0.116822 5 6 0 1.818715 -0.558831 0.163325 6 1 0 0.179812 -1.910183 0.743143 7 1 0 0.484989 -1.867449 -1.001260 8 1 0 -0.202380 1.597716 -1.099971 9 1 0 -0.517009 1.616071 0.642155 10 1 0 2.096528 1.454852 -0.668033 11 1 0 1.782342 1.442605 1.061514 12 1 0 2.551628 -0.843318 -0.596104 13 1 0 2.231411 -0.850837 1.132536 14 5 0 -3.384729 -0.009587 0.186613 15 1 0 -3.192456 1.046478 -0.340290 16 1 0 -3.841829 -0.902456 -0.453944 17 1 0 -3.199962 -0.098058 1.348062 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3759892 1.8956674 1.5580797 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.6761851806 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 3.16D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001726 0.002572 0.003384 Ang= 0.53 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.076989394 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000778165 -0.000866239 0.000201614 2 8 0.001674908 0.005502845 0.001438383 3 6 -0.000343000 -0.001497796 -0.000283054 4 6 0.000012453 0.000248169 0.000079852 5 6 0.000133442 0.000498776 0.000097971 6 1 0.000193750 0.000150152 -0.000143197 7 1 0.000214180 0.000071122 -0.000069988 8 1 -0.000094833 0.000014896 -0.000145652 9 1 -0.000042329 0.000164225 -0.000006652 10 1 -0.000005132 -0.000051223 -0.000029206 11 1 0.000008281 -0.000051856 -0.000030461 12 1 0.000017340 -0.000049617 -0.000010615 13 1 0.000055380 -0.000007752 0.000002375 14 5 0.004952671 -0.004780161 -0.007792972 15 1 -0.000684347 0.001338551 0.000093886 16 1 -0.002145991 -0.000215412 0.000536812 17 1 -0.003168608 -0.000468681 0.006060903 ------------------------------------------------------------------- Cartesian Forces: Max 0.007792972 RMS 0.001989476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006378424 RMS 0.000953573 Search for a local minimum. Step number 8 out of a maximum of 102 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 6 7 8 DE= -1.09D-03 DEPred=-8.28D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 2.1273D+00 8.7029D-01 Trust test= 1.31D+00 RLast= 2.90D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00222 0.00286 0.00744 0.01160 0.01866 Eigenvalues --- 0.02467 0.02927 0.04273 0.04570 0.04980 Eigenvalues --- 0.05394 0.05433 0.05669 0.05722 0.06813 Eigenvalues --- 0.07117 0.07133 0.08676 0.09184 0.09186 Eigenvalues --- 0.09426 0.09539 0.10417 0.11770 0.15461 Eigenvalues --- 0.19177 0.21468 0.21781 0.22934 0.26165 Eigenvalues --- 0.26361 0.27058 0.27297 0.28117 0.33860 Eigenvalues --- 0.33863 0.33864 0.33866 0.34441 0.34442 Eigenvalues --- 0.34442 0.34442 0.39608 0.40811 0.47160 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.91685382D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.43478 -0.43478 Iteration 1 RMS(Cart)= 0.03330626 RMS(Int)= 0.00130747 Iteration 2 RMS(Cart)= 0.00116604 RMS(Int)= 0.00061673 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00061673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69355 0.00050 0.00169 0.00142 0.00310 2.69665 R2 2.91969 -0.00034 -0.00006 -0.00042 -0.00048 2.91922 R3 2.07422 -0.00019 -0.00017 -0.00044 -0.00061 2.07361 R4 2.07529 -0.00003 -0.00028 -0.00008 -0.00036 2.07493 R5 2.69764 0.00040 0.00147 0.00095 0.00241 2.70006 R6 5.46522 -0.00438 -0.01715 -0.04429 -0.06144 5.40378 R7 2.91889 -0.00030 0.00004 -0.00036 -0.00031 2.91857 R8 2.07420 0.00006 -0.00039 0.00007 -0.00032 2.07388 R9 2.07207 0.00001 -0.00030 -0.00013 -0.00043 2.07164 R10 2.92648 -0.00023 0.00022 -0.00068 -0.00044 2.92604 R11 2.06562 0.00004 -0.00010 0.00009 -0.00001 2.06561 R12 2.06577 0.00000 -0.00003 0.00005 0.00002 2.06579 R13 2.06563 0.00003 -0.00010 0.00010 0.00001 2.06563 R14 2.06574 -0.00002 -0.00003 0.00006 0.00003 2.06577 R15 2.25968 -0.00099 -0.00079 -0.00270 -0.00350 2.25618 R16 2.24907 0.00094 -0.00055 0.00242 0.00186 2.25093 R17 2.22870 0.00638 -0.00947 0.00900 -0.00047 2.22823 A1 1.88784 0.00020 -0.00026 0.00067 0.00036 1.88820 A2 1.89749 -0.00023 -0.00033 -0.00231 -0.00263 1.89486 A3 1.90065 -0.00014 -0.00007 -0.00100 -0.00104 1.89961 A4 1.95027 0.00014 0.00023 0.00095 0.00122 1.95149 A5 1.94943 -0.00005 0.00001 0.00100 0.00101 1.95044 A6 1.87715 0.00006 0.00040 0.00052 0.00091 1.87806 A7 1.96714 -0.00062 -0.00017 -0.00203 -0.00225 1.96489 A8 2.39165 -0.00099 -0.01000 -0.00431 -0.01427 2.37738 A9 1.86181 0.00157 0.00852 0.00730 0.01581 1.87762 A10 1.88604 0.00034 -0.00049 0.00106 0.00053 1.88657 A11 1.89881 -0.00018 -0.00006 -0.00051 -0.00055 1.89825 A12 1.89567 -0.00018 -0.00032 -0.00174 -0.00205 1.89362 A13 1.95139 0.00002 0.00024 0.00029 0.00054 1.95193 A14 1.95298 -0.00009 0.00016 0.00064 0.00079 1.95377 A15 1.87773 0.00007 0.00046 0.00016 0.00061 1.87834 A16 1.84246 -0.00006 0.00058 -0.00022 0.00035 1.84280 A17 1.93649 0.00005 -0.00045 0.00052 0.00008 1.93656 A18 1.93575 0.00003 -0.00059 0.00066 0.00007 1.93582 A19 1.94268 0.00000 0.00033 -0.00039 -0.00006 1.94262 A20 1.93960 0.00001 -0.00024 -0.00026 -0.00050 1.93910 A21 1.86823 -0.00003 0.00034 -0.00028 0.00006 1.86829 A22 1.84064 0.00014 0.00019 0.00015 0.00031 1.84095 A23 1.93612 -0.00003 -0.00046 0.00054 0.00009 1.93620 A24 1.93552 -0.00002 -0.00031 0.00073 0.00043 1.93595 A25 1.94356 -0.00011 0.00038 -0.00056 -0.00018 1.94337 A26 1.94086 -0.00002 -0.00014 -0.00054 -0.00066 1.94020 A27 1.86851 0.00003 0.00033 -0.00031 0.00002 1.86853 A28 1.41922 0.00201 -0.02459 0.01486 -0.01005 1.40918 A29 1.81165 -0.00217 -0.05206 -0.00542 -0.05674 1.75491 A30 1.55452 0.00078 0.07909 0.00819 0.08799 1.64250 A31 2.07963 0.00032 0.01326 0.00584 0.01643 2.09607 A32 2.06576 0.00151 0.00503 0.01182 0.01672 2.08248 A33 2.13403 -0.00184 -0.01859 -0.01898 -0.03486 2.09917 D1 0.03562 0.00008 0.00539 0.01074 0.01613 0.05175 D2 -2.66798 -0.00020 0.00830 0.00561 0.01385 -2.65413 D3 2.15656 0.00023 0.00532 0.01093 0.01626 2.17282 D4 -0.54704 -0.00004 0.00823 0.00580 0.01398 -0.53306 D5 -2.08618 0.00010 0.00558 0.00971 0.01531 -2.07087 D6 1.49341 -0.00018 0.00848 0.00459 0.01303 1.50644 D7 -0.02245 -0.00008 -0.00374 -0.00838 -0.01214 -0.03459 D8 -2.12884 -0.00002 -0.00405 -0.00810 -0.01216 -2.14100 D9 2.08037 -0.00002 -0.00396 -0.00854 -0.01251 2.06786 D10 -2.11047 -0.00001 -0.00330 -0.00654 -0.00986 -2.12033 D11 2.06633 0.00005 -0.00362 -0.00626 -0.00987 2.05645 D12 -0.00765 0.00004 -0.00353 -0.00670 -0.01023 -0.01788 D13 2.06896 -0.00015 -0.00398 -0.00857 -0.01258 2.05638 D14 -0.03743 -0.00009 -0.00430 -0.00829 -0.01259 -0.05003 D15 -2.11140 -0.00010 -0.00421 -0.00873 -0.01295 -2.12436 D16 -0.03360 -0.00005 -0.00474 -0.00852 -0.01326 -0.04686 D17 2.08840 0.00007 -0.00479 -0.00784 -0.01262 2.07578 D18 -2.15567 -0.00004 -0.00445 -0.00890 -0.01333 -2.16899 D19 2.80145 -0.00035 -0.01083 -0.00722 -0.01808 2.78337 D20 -1.35974 -0.00023 -0.01087 -0.00654 -0.01744 -1.37717 D21 0.67938 -0.00034 -0.01053 -0.00759 -0.01814 0.66124 D22 -3.01632 0.00010 0.02075 0.02069 0.04017 -2.97616 D23 -0.95630 0.00091 0.02650 0.02987 0.05895 -0.89735 D24 1.19192 -0.00109 0.02687 0.01170 0.03717 1.22909 D25 0.54599 0.00016 0.02463 0.01716 0.04058 0.58657 D26 2.60601 0.00097 0.03038 0.02634 0.05936 2.66538 D27 -1.52895 -0.00103 0.03075 0.00817 0.03759 -1.49136 D28 0.01734 0.00001 0.00210 0.00274 0.00485 0.02220 D29 2.12398 0.00001 0.00261 0.00242 0.00503 2.12902 D30 -2.08519 0.00003 0.00236 0.00283 0.00520 -2.07999 D31 -2.07181 0.00000 0.00235 0.00252 0.00487 -2.06694 D32 0.03483 -0.00001 0.00286 0.00219 0.00505 0.03988 D33 2.10884 0.00001 0.00261 0.00260 0.00522 2.11406 D34 2.10359 -0.00004 0.00148 0.00166 0.00314 2.10673 D35 -2.07296 -0.00005 0.00199 0.00134 0.00332 -2.06964 D36 0.00105 -0.00003 0.00175 0.00175 0.00349 0.00455 D37 0.00301 0.00004 0.00097 0.00335 0.00433 0.00734 D38 2.10453 0.00003 0.00074 0.00379 0.00453 2.10905 D39 -2.09630 -0.00002 0.00131 0.00267 0.00398 -2.09232 D40 -2.09958 0.00002 0.00097 0.00308 0.00406 -2.09552 D41 0.00194 0.00001 0.00074 0.00352 0.00425 0.00619 D42 2.08429 -0.00004 0.00131 0.00240 0.00371 2.08800 D43 2.10303 0.00004 0.00048 0.00386 0.00435 2.10738 D44 -2.07864 0.00004 0.00025 0.00430 0.00455 -2.07410 D45 0.00371 -0.00001 0.00082 0.00318 0.00400 0.00771 Item Value Threshold Converged? Maximum Force 0.006378 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.160282 0.001800 NO RMS Displacement 0.033297 0.001200 NO Predicted change in Energy=-3.227367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.186688 0.330520 -0.146115 2 8 0 0.014225 1.099286 -0.089936 3 6 0 1.186913 0.283569 -0.059915 4 6 0 0.741981 -1.195111 -0.030832 5 6 0 -0.805341 -1.164987 -0.079879 6 1 0 -1.829577 0.624901 0.693003 7 1 0 -1.720230 0.573665 -1.074462 8 1 0 1.796520 0.509128 -0.944164 9 1 0 1.774706 0.551997 0.825661 10 1 0 1.155612 -1.744621 -0.880394 11 1 0 1.097423 -1.691820 0.875788 12 1 0 -1.186402 -1.704200 -0.951015 13 1 0 -1.237590 -1.639234 0.805131 14 5 0 0.754231 3.709217 0.814348 15 1 0 1.766553 3.403781 0.259946 16 1 0 -0.058211 4.373661 0.251081 17 1 0 0.618472 3.444910 1.955425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427008 0.000000 3 C 2.375630 1.428808 0.000000 4 C 2.461829 2.407775 1.544443 0.000000 5 C 1.544782 2.408053 2.463288 1.548392 0.000000 6 H 1.097307 2.058553 3.127715 3.232536 2.202295 7 H 1.098005 2.062500 3.092725 3.206277 2.202074 8 H 3.093269 2.062660 1.097449 2.202421 3.212371 9 H 3.124620 2.058430 1.096265 2.202837 3.228726 10 H 3.214303 3.164710 2.188086 1.093072 2.195936 11 H 3.217345 3.145825 2.187626 1.093169 2.193482 12 H 2.188138 3.168990 3.221476 2.196490 1.093086 13 H 2.188011 3.141287 3.213051 2.194262 1.093158 14 B 4.013134 2.859558 3.561827 4.976636 5.195167 15 H 4.281524 2.916121 3.189673 4.720604 5.253927 16 H 4.216422 3.292881 4.286712 5.633028 5.598603 17 H 4.168272 3.170262 3.791938 5.048788 5.236491 6 7 8 9 10 6 H 0.000000 7 H 1.771585 0.000000 8 H 3.980238 3.519755 0.000000 9 H 3.607459 3.978129 1.770478 0.000000 10 H 4.123295 3.698996 2.343974 2.927175 0.000000 11 H 3.737370 4.107927 2.940260 2.344342 1.757938 12 H 2.922530 2.342836 3.714389 4.124944 2.343426 13 H 2.342932 2.943252 4.108688 3.725029 2.929081 14 B 4.025393 4.418398 3.797275 3.318061 5.725172 15 H 4.565288 4.684854 3.135250 2.907365 5.308452 16 H 4.169680 4.354233 4.450084 4.277246 6.339319 17 H 3.941966 4.784745 4.291180 3.313938 5.938149 11 12 13 14 15 11 H 0.000000 12 H 2.924589 0.000000 13 H 2.336674 1.758093 0.000000 14 B 5.412278 6.015616 5.707308 0.000000 15 H 5.176113 6.023108 5.895261 1.193921 0.000000 16 H 6.206110 6.297479 6.152464 1.191141 2.066520 17 H 5.270769 6.182094 5.533232 1.179128 2.048030 16 17 16 H 0.000000 17 H 2.055545 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444779 -1.251899 -0.099046 2 8 0 -0.541455 -0.230756 -0.243826 3 6 0 0.013802 1.083382 -0.164929 4 6 0 1.524934 0.948994 0.124420 5 6 0 1.805160 -0.573006 0.174486 6 1 0 0.145701 -1.912237 0.724720 7 1 0 0.468097 -1.854927 -1.016340 8 1 0 -0.175732 1.604115 -1.112192 9 1 0 -0.507471 1.634242 0.626668 10 1 0 2.116996 1.436391 -0.654498 11 1 0 1.785007 1.428444 1.071789 12 1 0 2.545544 -0.866122 -0.574348 13 1 0 2.200440 -0.869689 1.149538 14 5 0 -3.358884 -0.005415 0.190211 15 1 0 -3.168414 1.028377 -0.375867 16 1 0 -3.749287 -0.954449 -0.414551 17 1 0 -3.266871 -0.045843 1.365048 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3518483 1.9146309 1.5718368 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.8847513379 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 3.16D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000418 0.001161 0.002400 Ang= 0.31 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.077488281 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000365870 -0.000243363 0.000200594 2 8 0.001570642 0.004663912 0.002253378 3 6 -0.000599045 -0.000978895 -0.000342248 4 6 0.000120449 0.000280177 0.000073779 5 6 0.000067511 0.000552058 0.000072281 6 1 0.000071114 0.000084626 -0.000187971 7 1 0.000114368 -0.000049026 -0.000153153 8 1 -0.000001145 -0.000071034 -0.000221183 9 1 0.000045727 0.000115042 -0.000020915 10 1 0.000033737 -0.000015809 -0.000028529 11 1 0.000030141 -0.000029565 -0.000045994 12 1 -0.000047341 -0.000025565 0.000012092 13 1 0.000037540 0.000053081 0.000013344 14 5 0.001951436 -0.002952017 -0.007366783 15 1 -0.000463402 0.001138573 -0.000065910 16 1 -0.000884808 -0.000533184 -0.000719080 17 1 -0.001681053 -0.001989013 0.006526299 ------------------------------------------------------------------- Cartesian Forces: Max 0.007366783 RMS 0.001719629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006955197 RMS 0.000967259 Search for a local minimum. Step number 9 out of a maximum of 102 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 7 8 9 DE= -4.99D-04 DEPred=-3.23D-04 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 2.1273D+00 5.5750D-01 Trust test= 1.55D+00 RLast= 1.86D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00204 0.00284 0.00651 0.01147 0.01968 Eigenvalues --- 0.02468 0.02983 0.03620 0.04271 0.04582 Eigenvalues --- 0.04979 0.05391 0.05661 0.05713 0.06815 Eigenvalues --- 0.07121 0.07137 0.09177 0.09195 0.09313 Eigenvalues --- 0.09554 0.09712 0.10417 0.11774 0.14387 Eigenvalues --- 0.20128 0.21694 0.21798 0.22836 0.26167 Eigenvalues --- 0.26370 0.27057 0.27296 0.28116 0.33859 Eigenvalues --- 0.33862 0.33864 0.33868 0.34441 0.34442 Eigenvalues --- 0.34442 0.34442 0.39168 0.40790 0.46220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.05101288D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.62948 -1.91779 0.28830 Iteration 1 RMS(Cart)= 0.05846555 RMS(Int)= 0.00236984 Iteration 2 RMS(Cart)= 0.00244216 RMS(Int)= 0.00044835 Iteration 3 RMS(Cart)= 0.00000501 RMS(Int)= 0.00044834 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69665 0.00003 0.00393 0.00184 0.00566 2.70231 R2 2.91922 -0.00046 -0.00074 -0.00199 -0.00275 2.91646 R3 2.07361 -0.00017 -0.00089 -0.00041 -0.00129 2.07232 R4 2.07493 0.00007 -0.00040 0.00009 -0.00031 2.07462 R5 2.70006 0.00007 0.00296 0.00137 0.00429 2.70434 R6 5.40378 -0.00475 -0.08874 -0.07650 -0.16524 5.23854 R7 2.91857 -0.00040 -0.00053 -0.00142 -0.00188 2.91669 R8 2.07388 0.00016 -0.00027 0.00018 -0.00008 2.07379 R9 2.07164 0.00004 -0.00050 -0.00016 -0.00066 2.07098 R10 2.92604 -0.00007 -0.00087 0.00143 0.00065 2.92669 R11 2.06561 0.00004 0.00005 -0.00004 0.00001 2.06562 R12 2.06579 -0.00001 0.00005 -0.00008 -0.00003 2.06576 R13 2.06563 0.00002 0.00008 -0.00005 0.00003 2.06566 R14 2.06577 -0.00003 0.00007 -0.00005 0.00003 2.06579 R15 2.25618 -0.00065 -0.00517 -0.00072 -0.00589 2.25029 R16 2.25093 0.00064 0.00340 0.00077 0.00417 2.25510 R17 2.22823 0.00696 0.00551 -0.00162 0.00390 2.23213 A1 1.88820 0.00004 0.00076 -0.00175 -0.00145 1.88676 A2 1.89486 -0.00011 -0.00407 -0.00023 -0.00415 1.89071 A3 1.89961 0.00001 -0.00165 0.00195 0.00045 1.90006 A4 1.95149 0.00014 0.00183 0.00019 0.00207 1.95356 A5 1.95044 -0.00011 0.00164 -0.00035 0.00146 1.95190 A6 1.87806 0.00003 0.00121 0.00026 0.00140 1.87946 A7 1.96489 -0.00024 -0.00355 0.00076 -0.00311 1.96178 A8 2.37738 -0.00115 -0.01663 -0.00769 -0.02434 2.35304 A9 1.87762 0.00137 0.02011 0.01167 0.03212 1.90974 A10 1.88657 0.00017 0.00119 -0.00153 -0.00061 1.88595 A11 1.89825 -0.00006 -0.00086 0.00153 0.00083 1.89908 A12 1.89362 -0.00007 -0.00313 -0.00002 -0.00313 1.89049 A13 1.95193 0.00000 0.00072 -0.00053 0.00015 1.95208 A14 1.95377 -0.00010 0.00119 0.00038 0.00175 1.95552 A15 1.87834 0.00005 0.00069 0.00024 0.00089 1.87924 A16 1.84280 -0.00012 0.00018 0.00051 0.00055 1.84335 A17 1.93656 0.00005 0.00042 -0.00097 -0.00050 1.93606 A18 1.93582 0.00003 0.00050 -0.00087 -0.00033 1.93549 A19 1.94262 0.00004 -0.00032 0.00085 0.00050 1.94312 A20 1.93910 0.00004 -0.00065 0.00036 -0.00018 1.93892 A21 1.86829 -0.00004 -0.00013 0.00010 -0.00005 1.86824 A22 1.84095 0.00013 0.00038 0.00061 0.00076 1.84171 A23 1.93620 -0.00006 0.00045 -0.00118 -0.00066 1.93554 A24 1.93595 -0.00004 0.00091 -0.00096 0.00002 1.93597 A25 1.94337 -0.00008 -0.00055 0.00102 0.00054 1.94391 A26 1.94020 0.00002 -0.00099 0.00036 -0.00056 1.93964 A27 1.86853 0.00003 -0.00019 0.00012 -0.00011 1.86842 A28 1.40918 0.00176 -0.00006 0.01185 0.01159 1.42077 A29 1.75491 -0.00238 -0.05794 -0.01615 -0.07409 1.68083 A30 1.64250 -0.00159 0.09093 -0.00063 0.09060 1.73310 A31 2.09607 -0.00039 0.01798 0.00296 0.02214 2.11821 A32 2.08248 0.00058 0.02391 0.00691 0.02847 2.11095 A33 2.09917 0.00008 -0.04448 -0.00907 -0.05299 2.04618 D1 0.05175 0.00011 0.02271 0.02794 0.05065 0.10241 D2 -2.65413 -0.00022 0.01707 0.00894 0.02620 -2.62792 D3 2.17282 0.00024 0.02297 0.02699 0.04986 2.22268 D4 -0.53306 -0.00009 0.01733 0.00800 0.02541 -0.50765 D5 -2.07087 0.00021 0.02125 0.02825 0.04948 -2.02138 D6 1.50644 -0.00012 0.01560 0.00926 0.02503 1.53147 D7 -0.03459 -0.00010 -0.01730 -0.02359 -0.04093 -0.07551 D8 -2.14100 -0.00006 -0.01712 -0.02455 -0.04167 -2.18267 D9 2.06786 -0.00002 -0.01776 -0.02331 -0.04112 2.02674 D10 -2.12033 -0.00007 -0.01387 -0.02230 -0.03612 -2.15644 D11 2.05645 -0.00003 -0.01369 -0.02325 -0.03686 2.01959 D12 -0.01788 0.00001 -0.01433 -0.02202 -0.03631 -0.05419 D13 2.05638 -0.00013 -0.01785 -0.02253 -0.04042 2.01596 D14 -0.05003 -0.00008 -0.01767 -0.02348 -0.04117 -0.09119 D15 -2.12436 -0.00005 -0.01831 -0.02225 -0.04062 -2.16497 D16 -0.04686 -0.00008 -0.01847 -0.02027 -0.03877 -0.08563 D17 2.07578 -0.00001 -0.01739 -0.02093 -0.03847 2.03731 D18 -2.16899 -0.00003 -0.01877 -0.01981 -0.03868 -2.20767 D19 2.78337 -0.00038 -0.02228 -0.01091 -0.03281 2.75056 D20 -1.37717 -0.00031 -0.02120 -0.01157 -0.03251 -1.40969 D21 0.66124 -0.00032 -0.02258 -0.01045 -0.03272 0.62852 D22 -2.97616 0.00029 0.05169 0.03784 0.09117 -2.88499 D23 -0.89735 0.00030 0.07849 0.04365 0.12171 -0.77564 D24 1.22909 -0.00052 0.04276 0.03085 0.07207 1.30116 D25 0.58657 0.00021 0.04979 0.02108 0.07273 0.65930 D26 2.66538 0.00022 0.07659 0.02689 0.10327 2.76865 D27 -1.49136 -0.00060 0.04085 0.01408 0.05362 -1.43774 D28 0.02220 0.00002 0.00652 0.00413 0.01076 0.03296 D29 2.12902 0.00002 0.00648 0.00493 0.01143 2.14045 D30 -2.07999 0.00002 0.00691 0.00387 0.01083 -2.06915 D31 -2.06694 -0.00002 0.00638 0.00355 0.01005 -2.05689 D32 0.03988 -0.00002 0.00634 0.00435 0.01072 0.05060 D33 2.11406 -0.00002 0.00677 0.00329 0.01012 2.12418 D34 2.10673 -0.00002 0.00414 0.00335 0.00755 2.11428 D35 -2.06964 -0.00001 0.00409 0.00415 0.00822 -2.06142 D36 0.00455 -0.00001 0.00453 0.00309 0.00762 0.01216 D37 0.00734 0.00005 0.00641 0.01158 0.01798 0.02532 D38 2.10905 0.00002 0.00688 0.01110 0.01794 2.12699 D39 -2.09232 0.00001 0.00562 0.01217 0.01779 -2.07453 D40 -2.09552 0.00004 0.00597 0.01197 0.01796 -2.07756 D41 0.00619 0.00001 0.00644 0.01148 0.01793 0.02412 D42 2.08800 0.00001 0.00518 0.01256 0.01778 2.10578 D43 2.10738 0.00004 0.00677 0.01104 0.01782 2.12519 D44 -2.07410 0.00000 0.00724 0.01056 0.01778 -2.05632 D45 0.00771 0.00000 0.00598 0.01163 0.01763 0.02534 Item Value Threshold Converged? Maximum Force 0.006955 0.000450 NO RMS Force 0.000967 0.000300 NO Maximum Displacement 0.297594 0.001800 NO RMS Displacement 0.058602 0.001200 NO Predicted change in Energy=-4.179711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.162277 0.365608 -0.172421 2 8 0 0.052067 1.116251 -0.089901 3 6 0 1.211447 0.277535 -0.070595 4 6 0 0.738825 -1.190965 -0.021972 5 6 0 -0.808245 -1.132631 -0.063809 6 1 0 -1.824086 0.689988 0.639594 7 1 0 -1.660427 0.599660 -1.122329 8 1 0 1.812260 0.483740 -0.965469 9 1 0 1.815143 0.544505 0.804225 10 1 0 1.138364 -1.757896 -0.866828 11 1 0 1.089433 -1.683435 0.888812 12 1 0 -1.205084 -1.689862 -0.916384 13 1 0 -1.243747 -1.572351 0.837306 14 5 0 0.728118 3.644501 0.824172 15 1 0 1.721390 3.404855 0.212620 16 1 0 -0.189568 4.216181 0.319083 17 1 0 0.668985 3.448981 1.987566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430002 0.000000 3 C 2.377538 1.431076 0.000000 4 C 2.461654 2.408214 1.543447 0.000000 5 C 1.543325 2.407963 2.463285 1.548735 0.000000 6 H 1.096623 2.057623 3.144669 3.247178 2.201964 7 H 1.097843 2.065287 3.075316 3.189598 2.201706 8 H 3.080705 2.065180 1.097404 2.201609 3.208222 9 H 3.138609 2.057861 1.095916 2.202934 3.232404 10 H 3.206933 3.169287 2.186849 1.093079 2.196608 11 H 3.224126 3.142014 2.186494 1.093152 2.193640 12 H 2.186383 3.183987 3.228875 2.197192 1.093101 13 H 2.186748 3.125288 3.205361 2.194176 1.093172 14 B 3.913813 2.772115 3.517196 4.908951 5.096068 15 H 4.207233 2.848836 3.181254 4.705531 5.202331 16 H 4.001831 3.136115 4.198526 5.496859 5.398070 17 H 4.186437 3.184036 3.819471 5.056898 5.232735 6 7 8 9 10 6 H 0.000000 7 H 1.771811 0.000000 8 H 3.980172 3.478160 0.000000 9 H 3.645854 3.974197 1.770740 0.000000 10 H 4.127657 3.668322 2.342818 2.924294 0.000000 11 H 3.766144 4.101090 2.942360 2.344680 1.757899 12 H 2.909968 2.343429 3.719048 4.132150 2.344960 13 H 2.343941 2.954898 4.100815 3.720078 2.934784 14 B 3.908575 4.331867 3.790592 3.285117 5.675709 15 H 4.485890 4.592156 3.151041 2.922394 5.306517 16 H 3.899797 4.161769 4.425890 4.211346 6.233729 17 H 3.955310 4.818323 4.338219 3.339155 5.956463 11 12 13 14 15 11 H 0.000000 12 H 2.919517 0.000000 13 H 2.336391 1.758047 0.000000 14 B 5.340565 5.934832 5.577093 0.000000 15 H 5.171779 5.982896 5.827079 1.190804 0.000000 16 H 6.063489 6.118741 5.906517 1.193348 2.078784 17 H 5.265523 6.192961 5.495036 1.181190 2.063961 16 17 16 H 0.000000 17 H 2.027201 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407476 -1.246193 -0.124579 2 8 0 -0.560481 -0.200950 -0.248804 3 6 0 0.030244 1.100612 -0.178375 4 6 0 1.531323 0.928301 0.136740 5 6 0 1.772114 -0.600461 0.195805 6 1 0 0.079810 -1.926984 0.670241 7 1 0 0.435834 -1.816985 -1.061943 8 1 0 -0.129893 1.614082 -1.134931 9 1 0 -0.489867 1.673360 0.597819 10 1 0 2.148409 1.398583 -0.633236 11 1 0 1.787289 1.403861 1.087163 12 1 0 2.530470 -0.912599 -0.526924 13 1 0 2.126106 -0.905804 1.183975 14 5 0 -3.288519 -0.000568 0.200948 15 1 0 -3.139044 0.996041 -0.433435 16 1 0 -3.583696 -1.031595 -0.322439 17 1 0 -3.285917 0.024925 1.381860 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3067151 1.9710402 1.6112167 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.6187233100 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 3.15D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000727 0.001067 0.004496 Ang= -0.54 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.078348606 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000606201 0.000884800 0.000035641 2 8 0.001444980 0.003776488 0.003876758 3 6 -0.001111481 -0.000102774 -0.000646879 4 6 0.000054880 0.000004592 0.000050710 5 6 0.000124912 0.000244604 0.000054101 6 1 0.000024880 0.000200356 -0.000312037 7 1 0.000103993 -0.000201608 -0.000346121 8 1 0.000031306 -0.000152335 -0.000308556 9 1 -0.000015651 0.000191760 -0.000107334 10 1 0.000007706 -0.000002798 -0.000048434 11 1 -0.000063990 -0.000096287 -0.000058485 12 1 -0.000097467 -0.000103693 0.000089643 13 1 0.000178182 0.000087905 0.000103723 14 5 -0.003899470 -0.001246537 -0.005590708 15 1 0.000259421 0.000910172 -0.000185527 16 1 0.001058186 -0.000720469 -0.002688449 17 1 0.001293412 -0.003674176 0.006081954 ------------------------------------------------------------------- Cartesian Forces: Max 0.006081954 RMS 0.001685167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006532220 RMS 0.001108753 Search for a local minimum. Step number 10 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -8.60D-04 DEPred=-4.18D-04 R= 2.06D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 2.1273D+00 1.0781D+00 Trust test= 2.06D+00 RLast= 3.59D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.00277 0.00464 0.01147 0.01842 Eigenvalues --- 0.02468 0.02941 0.03267 0.04271 0.04602 Eigenvalues --- 0.04977 0.05386 0.05655 0.05703 0.06818 Eigenvalues --- 0.07128 0.07143 0.09197 0.09202 0.09525 Eigenvalues --- 0.09921 0.10407 0.11467 0.11908 0.13543 Eigenvalues --- 0.21188 0.21773 0.22767 0.23870 0.26164 Eigenvalues --- 0.27048 0.27143 0.27499 0.28241 0.33849 Eigenvalues --- 0.33862 0.33864 0.33880 0.34441 0.34442 Eigenvalues --- 0.34442 0.34442 0.37221 0.40748 0.44320 RFO step: Lambda=-1.15349180D-03 EMin= 1.36319981D-03 Quartic linear search produced a step of 1.48540. Iteration 1 RMS(Cart)= 0.10643149 RMS(Int)= 0.02196113 Iteration 2 RMS(Cart)= 0.03794779 RMS(Int)= 0.00197371 Iteration 3 RMS(Cart)= 0.00008087 RMS(Int)= 0.00197277 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00197277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70231 -0.00103 0.00840 0.00107 0.00872 2.71103 R2 2.91646 -0.00013 -0.00409 -0.00008 -0.00433 2.91214 R3 2.07232 -0.00019 -0.00192 -0.00117 -0.00309 2.06923 R4 2.07462 0.00021 -0.00046 0.00023 -0.00023 2.07440 R5 2.70434 -0.00065 0.00636 0.00097 0.00717 2.71151 R6 5.23854 -0.00541 -0.24545 -0.14866 -0.39411 4.84442 R7 2.91669 -0.00010 -0.00280 0.00066 -0.00163 2.91506 R8 2.07379 0.00024 -0.00012 0.00014 0.00002 2.07381 R9 2.07098 -0.00005 -0.00098 -0.00088 -0.00187 2.06912 R10 2.92669 -0.00029 0.00096 -0.00088 0.00059 2.92728 R11 2.06562 0.00004 0.00002 0.00005 0.00007 2.06570 R12 2.06576 -0.00002 -0.00005 -0.00003 -0.00008 2.06567 R13 2.06566 0.00002 0.00004 0.00005 0.00010 2.06576 R14 2.06579 -0.00002 0.00004 0.00009 0.00013 2.06592 R15 2.25029 0.00013 -0.00875 -0.00061 -0.00936 2.24093 R16 2.25510 -0.00002 0.00620 0.00104 0.00724 2.26234 R17 2.23213 0.00653 0.00579 -0.00110 0.00469 2.23682 A1 1.88676 0.00011 -0.00215 -0.00114 -0.00661 1.88015 A2 1.89071 -0.00023 -0.00617 -0.00627 -0.01126 1.87944 A3 1.90006 0.00012 0.00067 0.00187 0.00354 1.90360 A4 1.95356 0.00020 0.00308 0.00255 0.00598 1.95954 A5 1.95190 -0.00023 0.00217 0.00126 0.00469 1.95659 A6 1.87946 0.00003 0.00209 0.00148 0.00307 1.88253 A7 1.96178 0.00004 -0.00461 -0.00295 -0.01015 1.95163 A8 2.35304 -0.00139 -0.03616 -0.01220 -0.04855 2.30449 A9 1.90974 0.00137 0.04772 0.02339 0.07308 1.98282 A10 1.88595 0.00018 -0.00091 -0.00028 -0.00291 1.88304 A11 1.89908 0.00000 0.00123 0.00117 0.00336 1.90244 A12 1.89049 -0.00014 -0.00465 -0.00499 -0.00947 1.88102 A13 1.95208 -0.00002 0.00022 0.00068 0.00059 1.95267 A14 1.95552 -0.00007 0.00260 0.00207 0.00583 1.96135 A15 1.87924 0.00005 0.00133 0.00113 0.00222 1.88145 A16 1.84335 -0.00031 0.00082 -0.00049 -0.00073 1.84263 A17 1.93606 0.00013 -0.00074 0.00081 0.00039 1.93645 A18 1.93549 0.00012 -0.00049 0.00095 0.00077 1.93626 A19 1.94312 0.00009 0.00075 -0.00016 0.00053 1.94365 A20 1.93892 0.00004 -0.00027 -0.00140 -0.00098 1.93793 A21 1.86824 -0.00006 -0.00007 0.00028 0.00002 1.86827 A22 1.84171 -0.00004 0.00113 -0.00061 -0.00127 1.84045 A23 1.93554 0.00001 -0.00099 0.00061 0.00017 1.93571 A24 1.93597 0.00005 0.00003 0.00142 0.00199 1.93796 A25 1.94391 -0.00004 0.00080 -0.00026 0.00114 1.94506 A26 1.93964 0.00003 -0.00083 -0.00149 -0.00185 1.93779 A27 1.86842 0.00000 -0.00016 0.00033 -0.00014 1.86828 A28 1.42077 0.00179 0.01722 0.03815 0.05266 1.47343 A29 1.68083 -0.00207 -0.11005 -0.01022 -0.11834 1.56249 A30 1.73310 -0.00405 0.13458 0.00058 0.13515 1.86825 A31 2.11821 -0.00142 0.03289 0.00250 0.03570 2.15390 A32 2.11095 -0.00092 0.04229 0.00569 0.03862 2.14957 A33 2.04618 0.00286 -0.07872 -0.01189 -0.08436 1.96182 D1 0.10241 0.00026 0.07524 0.05397 0.12909 0.23149 D2 -2.62792 -0.00022 0.03892 0.02030 0.06068 -2.56724 D3 2.22268 0.00043 0.07406 0.05270 0.12594 2.34862 D4 -0.50765 -0.00005 0.03774 0.01903 0.05753 -0.45012 D5 -2.02138 0.00040 0.07350 0.05202 0.12529 -1.89609 D6 1.53147 -0.00008 0.03718 0.01835 0.05689 1.58836 D7 -0.07551 -0.00022 -0.06079 -0.04658 -0.10737 -0.18288 D8 -2.18267 -0.00015 -0.06190 -0.04624 -0.10806 -2.29073 D9 2.02674 -0.00019 -0.06108 -0.04796 -0.10928 1.91746 D10 -2.15644 -0.00012 -0.05365 -0.03964 -0.09280 -2.24924 D11 2.01959 -0.00004 -0.05475 -0.03930 -0.09350 1.92610 D12 -0.05419 -0.00009 -0.05394 -0.04102 -0.09471 -0.14890 D13 2.01596 -0.00014 -0.06004 -0.04425 -0.10445 1.91151 D14 -0.09119 -0.00007 -0.06115 -0.04391 -0.10515 -0.19634 D15 -2.16497 -0.00011 -0.06033 -0.04563 -0.10637 -2.27134 D16 -0.08563 -0.00020 -0.05760 -0.03831 -0.09603 -0.18166 D17 2.03731 -0.00012 -0.05715 -0.03696 -0.09508 1.94223 D18 -2.20767 -0.00014 -0.05746 -0.03771 -0.09583 -2.30351 D19 2.75056 -0.00044 -0.04874 -0.02039 -0.06661 2.68395 D20 -1.40969 -0.00036 -0.04829 -0.01904 -0.06566 -1.47535 D21 0.62852 -0.00037 -0.04860 -0.01979 -0.06641 0.56211 D22 -2.88499 0.00034 0.13542 0.04354 0.18302 -2.70197 D23 -0.77564 -0.00080 0.18079 0.04866 0.23171 -0.54392 D24 1.30116 0.00077 0.10705 0.03392 0.13298 1.43414 D25 0.65930 0.00007 0.10803 0.01468 0.12788 0.78718 D26 2.76865 -0.00107 0.15340 0.01981 0.17658 2.94522 D27 -1.43774 0.00050 0.07965 0.00507 0.07785 -1.35989 D28 0.03296 0.00004 0.01599 0.00677 0.02337 0.05633 D29 2.14045 0.00004 0.01698 0.00674 0.02379 2.16424 D30 -2.06915 0.00012 0.01609 0.00823 0.02457 -2.04458 D31 -2.05689 -0.00006 0.01493 0.00510 0.02076 -2.03613 D32 0.05060 -0.00006 0.01592 0.00506 0.02118 0.07177 D33 2.12418 0.00002 0.01503 0.00655 0.02196 2.14614 D34 2.11428 -0.00006 0.01122 0.00167 0.01328 2.12756 D35 -2.06142 -0.00007 0.01221 0.00164 0.01370 -2.04772 D36 0.01216 0.00001 0.01132 0.00313 0.01448 0.02665 D37 0.02532 0.00010 0.02670 0.02370 0.05024 0.07556 D38 2.12699 0.00006 0.02665 0.02392 0.05029 2.17729 D39 -2.07453 0.00005 0.02643 0.02317 0.04964 -2.02489 D40 -2.07756 0.00008 0.02668 0.02311 0.04992 -2.02764 D41 0.02412 0.00004 0.02663 0.02333 0.04997 0.07408 D42 2.10578 0.00003 0.02641 0.02258 0.04931 2.15509 D43 2.12519 0.00007 0.02646 0.02378 0.05019 2.17538 D44 -2.05632 0.00004 0.02641 0.02400 0.05024 -2.00608 D45 0.02534 0.00003 0.02619 0.02325 0.04958 0.07493 Item Value Threshold Converged? Maximum Force 0.006532 0.000450 NO RMS Force 0.001109 0.000300 NO Maximum Displacement 0.646229 0.001800 NO RMS Displacement 0.120741 0.001200 NO Predicted change in Energy=-1.098333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107141 0.442067 -0.224767 2 8 0 0.128966 1.154871 -0.076192 3 6 0 1.259571 0.271559 -0.094899 4 6 0 0.732034 -1.175305 -0.006306 5 6 0 -0.812395 -1.056351 -0.018219 6 1 0 -1.808396 0.833555 0.519529 7 1 0 -1.522522 0.648019 -1.219774 8 1 0 1.831486 0.442668 -1.015741 9 1 0 1.902397 0.533449 0.751893 10 1 0 1.091746 -1.774636 -0.846734 11 1 0 1.080957 -1.663070 0.907599 12 1 0 -1.253135 -1.654753 -0.819870 13 1 0 -1.240675 -1.414639 0.921662 14 5 0 0.665198 3.489564 0.836771 15 1 0 1.622800 3.414995 0.141299 16 1 0 -0.401013 3.874211 0.451444 17 1 0 0.712718 3.398459 2.015976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434617 0.000000 3 C 2.376397 1.434872 0.000000 4 C 2.458898 2.407966 1.542582 0.000000 5 C 1.541036 2.403960 2.462167 1.549049 0.000000 6 H 1.094987 2.052193 3.178959 3.281129 2.202938 7 H 1.097724 2.071737 3.024418 3.143253 2.202928 8 H 3.043217 2.070884 1.097413 2.201270 3.198784 9 H 3.165364 2.053521 1.094929 2.205551 3.238924 10 H 3.183664 3.178474 2.186398 1.093119 2.197299 11 H 3.240621 3.132878 2.186251 1.093108 2.193178 12 H 2.184517 3.218268 3.248069 2.198330 1.093152 13 H 2.186204 3.077988 3.182435 2.193169 1.093238 14 B 3.681750 2.563559 3.402476 4.740912 4.855886 15 H 4.052763 2.717904 3.173155 4.678259 5.093972 16 H 3.568682 2.820299 4.004388 5.195281 4.969935 17 H 4.131957 3.122757 3.812130 5.000931 5.129254 6 7 8 9 10 6 H 0.000000 7 H 1.772378 0.000000 8 H 3.969708 3.366477 0.000000 9 H 3.730152 3.953564 1.771384 0.000000 10 H 4.132815 3.583687 2.343548 2.922331 0.000000 11 H 3.838241 4.079822 2.949011 2.350255 1.757910 12 H 2.879927 2.352711 3.735295 4.149222 2.348097 13 H 2.353380 2.986594 4.079375 3.701725 2.949069 14 B 3.643307 4.133990 3.751747 3.205695 5.543278 15 H 4.310452 4.404739 3.196407 2.958768 5.309473 16 H 3.351261 3.802508 4.348812 4.068987 5.985238 17 H 3.895394 4.799093 4.379457 3.349854 5.924498 11 12 13 14 15 11 H 0.000000 12 H 2.903826 0.000000 13 H 2.334929 1.758051 0.000000 14 B 5.169865 5.734846 5.262201 0.000000 15 H 5.164063 5.907385 5.668670 1.185851 0.000000 16 H 5.750286 5.736880 5.375693 1.197179 2.098306 17 H 5.194532 6.118950 5.308406 1.183673 2.083970 16 17 16 H 0.000000 17 H 1.978509 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.326164 -1.227770 -0.190549 2 8 0 -0.603090 -0.136343 -0.248848 3 6 0 0.062551 1.133932 -0.202130 4 6 0 1.540609 0.881363 0.159968 5 6 0 1.692491 -0.658250 0.237923 6 1 0 -0.062697 -1.957735 0.527041 7 1 0 0.371107 -1.713421 -1.173972 8 1 0 -0.041141 1.627718 -1.176676 9 1 0 -0.449254 1.752302 0.542546 10 1 0 2.206382 1.309510 -0.593919 11 1 0 1.794457 1.349511 1.114579 12 1 0 2.488031 -1.015239 -0.421362 13 1 0 1.949701 -0.976207 1.251785 14 5 0 -3.117972 0.004300 0.228039 15 1 0 -3.088921 0.930689 -0.511692 16 1 0 -3.240766 -1.128637 -0.138856 17 1 0 -3.243206 0.115109 1.399841 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2306844 2.1162041 1.7130599 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.7021267243 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 3.14D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.004857 0.000988 0.009954 Ang= -1.27 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.080003777 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.001816426 0.002465380 0.000323826 2 8 0.001721939 0.002252865 0.006764242 3 6 -0.001373112 0.001027784 -0.001045778 4 6 0.000032514 -0.000247388 0.000038033 5 6 0.000049932 -0.000068369 -0.000066627 6 1 -0.000257685 0.000319838 -0.000625445 7 1 0.000332729 -0.000690945 -0.000745967 8 1 -0.000043110 -0.000332383 -0.000494459 9 1 0.000039658 0.000095787 -0.000256604 10 1 0.000099884 0.000181178 -0.000131257 11 1 -0.000152187 -0.000140622 -0.000091492 12 1 -0.000337971 -0.000100513 0.000231199 13 1 0.000370801 0.000542587 0.000297762 14 5 -0.013709916 0.000122353 -0.002494823 15 1 0.001458372 0.000773674 -0.000952460 16 1 0.003577165 0.000182232 -0.006507621 17 1 0.006374560 -0.006383456 0.005757473 ------------------------------------------------------------------- Cartesian Forces: Max 0.013709916 RMS 0.002930168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009488580 RMS 0.001821856 Search for a local minimum. Step number 11 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.66D-03 DEPred=-1.10D-03 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 7.66D-01 DXNew= 2.1273D+00 2.2988D+00 Trust test= 1.51D+00 RLast= 7.66D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.00268 0.00388 0.01111 0.01633 Eigenvalues --- 0.02476 0.02937 0.04019 0.04289 0.04654 Eigenvalues --- 0.04974 0.05379 0.05642 0.05677 0.06806 Eigenvalues --- 0.07121 0.07139 0.09182 0.09197 0.09492 Eigenvalues --- 0.09913 0.10366 0.11270 0.11778 0.14066 Eigenvalues --- 0.21455 0.21791 0.22702 0.24620 0.26164 Eigenvalues --- 0.26998 0.27215 0.28102 0.30162 0.33806 Eigenvalues --- 0.33861 0.33864 0.33895 0.34437 0.34442 Eigenvalues --- 0.34442 0.34442 0.35289 0.40634 0.44054 RFO step: Lambda=-2.34646744D-03 EMin= 7.19089351D-04 Quartic linear search produced a step of 0.69646. Iteration 1 RMS(Cart)= 0.10628001 RMS(Int)= 0.03365301 Iteration 2 RMS(Cart)= 0.03772536 RMS(Int)= 0.01275775 Iteration 3 RMS(Cart)= 0.02182667 RMS(Int)= 0.00224471 Iteration 4 RMS(Cart)= 0.00001955 RMS(Int)= 0.00224466 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00224466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71103 -0.00251 0.00607 0.00372 0.00855 2.71958 R2 2.91214 -0.00025 -0.00301 -0.00329 -0.00643 2.90570 R3 2.06923 -0.00014 -0.00215 -0.00156 -0.00372 2.06551 R4 2.07440 0.00042 -0.00016 0.00004 -0.00012 2.07428 R5 2.71151 -0.00131 0.00500 0.00406 0.00892 2.72044 R6 4.84442 -0.00681 -0.27448 -0.24189 -0.51637 4.32805 R7 2.91506 -0.00002 -0.00114 -0.00076 -0.00118 2.91388 R8 2.07381 0.00034 0.00001 0.00001 0.00002 2.07383 R9 2.06912 -0.00015 -0.00130 -0.00123 -0.00253 2.06659 R10 2.92728 -0.00027 0.00041 0.00016 0.00126 2.92854 R11 2.06570 0.00004 0.00005 0.00008 0.00013 2.06583 R12 2.06567 -0.00006 -0.00006 -0.00008 -0.00014 2.06553 R13 2.06576 0.00002 0.00007 0.00012 0.00018 2.06594 R14 2.06592 -0.00007 0.00009 -0.00003 0.00005 2.06598 R15 2.24093 0.00168 -0.00652 -0.00066 -0.00718 2.23376 R16 2.26234 -0.00103 0.00504 0.00336 0.00840 2.27074 R17 2.23682 0.00648 0.00327 -0.00026 0.00301 2.23982 A1 1.88015 0.00005 -0.00460 -0.00320 -0.01337 1.86677 A2 1.87944 -0.00025 -0.00785 -0.00723 -0.01299 1.86645 A3 1.90360 0.00037 0.00247 0.00317 0.00729 1.91089 A4 1.95954 0.00028 0.00416 0.00465 0.00926 1.96880 A5 1.95659 -0.00052 0.00327 0.00030 0.00569 1.96228 A6 1.88253 0.00008 0.00214 0.00198 0.00329 1.88582 A7 1.95163 0.00062 -0.00707 -0.00707 -0.01884 1.93279 A8 2.30449 -0.00233 -0.03381 -0.02080 -0.05477 2.24972 A9 1.98282 0.00179 0.05090 0.03525 0.08898 2.07181 A10 1.88304 -0.00010 -0.00203 -0.00169 -0.00640 1.87663 A11 1.90244 0.00012 0.00234 0.00253 0.00637 1.90880 A12 1.88102 0.00004 -0.00659 -0.00556 -0.01186 1.86916 A13 1.95267 0.00003 0.00041 0.00085 0.00061 1.95328 A14 1.96135 -0.00014 0.00406 0.00219 0.00819 1.96954 A15 1.88145 0.00006 0.00154 0.00147 0.00263 1.88409 A16 1.84263 -0.00051 -0.00051 -0.00080 -0.00327 1.83936 A17 1.93645 0.00014 0.00027 -0.00048 0.00033 1.93679 A18 1.93626 0.00016 0.00054 0.00054 0.00171 1.93797 A19 1.94365 0.00022 0.00037 0.00005 0.00045 1.94410 A20 1.93793 0.00007 -0.00068 0.00025 0.00071 1.93865 A21 1.86827 -0.00007 0.00002 0.00043 0.00011 1.86838 A22 1.84045 -0.00018 -0.00088 -0.00139 -0.00522 1.83523 A23 1.93571 0.00000 0.00012 -0.00102 0.00005 1.93576 A24 1.93796 -0.00005 0.00138 0.00016 0.00235 1.94031 A25 1.94506 0.00002 0.00080 -0.00027 0.00160 1.94666 A26 1.93779 0.00015 -0.00129 0.00126 0.00063 1.93842 A27 1.86828 0.00006 -0.00010 0.00123 0.00063 1.86891 A28 1.47343 0.00137 0.03667 0.06319 0.09540 1.56883 A29 1.56249 -0.00055 -0.08242 0.01221 -0.06896 1.49353 A30 1.86825 -0.00949 0.09413 -0.04066 0.05094 1.91919 A31 2.15390 -0.00312 0.02486 0.00696 0.03268 2.18658 A32 2.14957 -0.00257 0.02690 0.01141 0.02774 2.17732 A33 1.96182 0.00721 -0.05875 -0.02611 -0.08099 1.88083 D1 0.23149 0.00057 0.08990 0.06036 0.14963 0.38112 D2 -2.56724 -0.00020 0.04226 0.02522 0.07026 -2.49699 D3 2.34862 0.00079 0.08771 0.05998 0.14601 2.49462 D4 -0.45012 0.00002 0.04007 0.02485 0.06663 -0.38349 D5 -1.89609 0.00095 0.08726 0.06006 0.14659 -1.74950 D6 1.58836 0.00018 0.03962 0.02492 0.06722 1.65558 D7 -0.18288 -0.00042 -0.07478 -0.04873 -0.12327 -0.30616 D8 -2.29073 -0.00034 -0.07526 -0.04700 -0.12206 -2.41279 D9 1.91746 -0.00038 -0.07611 -0.04798 -0.12441 1.79305 D10 -2.24924 -0.00032 -0.06463 -0.04053 -0.10418 -2.35342 D11 1.92610 -0.00024 -0.06512 -0.03879 -0.10296 1.82313 D12 -0.14890 -0.00028 -0.06597 -0.03977 -0.10531 -0.25422 D13 1.91151 -0.00025 -0.07275 -0.04672 -0.11962 1.79189 D14 -0.19634 -0.00017 -0.07323 -0.04498 -0.11840 -0.31474 D15 -2.27134 -0.00021 -0.07408 -0.04597 -0.12075 -2.39209 D16 -0.18166 -0.00042 -0.06688 -0.04655 -0.11328 -0.29495 D17 1.94223 -0.00038 -0.06622 -0.04504 -0.11267 1.82956 D18 -2.30351 -0.00022 -0.06674 -0.04500 -0.11270 -2.41620 D19 2.68395 -0.00063 -0.04639 -0.02835 -0.07051 2.61344 D20 -1.47535 -0.00058 -0.04573 -0.02684 -0.06989 -1.54524 D21 0.56211 -0.00043 -0.04625 -0.02680 -0.06992 0.49219 D22 -2.70197 0.00029 0.12746 0.02333 0.15539 -2.54658 D23 -0.54392 -0.00289 0.16138 0.02411 0.18623 -0.35769 D24 1.43414 0.00335 0.09262 -0.00437 0.08098 1.51512 D25 0.78718 -0.00030 0.08907 -0.00572 0.08923 0.87641 D26 2.94522 -0.00348 0.12298 -0.00494 0.12007 3.06530 D27 -1.35989 0.00277 0.05422 -0.03342 0.01482 -1.34508 D28 0.05633 0.00003 0.01628 0.01379 0.03095 0.08728 D29 2.16424 0.00006 0.01657 0.01310 0.02968 2.19391 D30 -2.04458 0.00016 0.01711 0.01368 0.03114 -2.01344 D31 -2.03613 -0.00008 0.01446 0.01125 0.02688 -2.00925 D32 0.07177 -0.00005 0.01475 0.01056 0.02561 0.09738 D33 2.14614 0.00006 0.01529 0.01114 0.02707 2.17321 D34 2.12756 -0.00007 0.00925 0.00714 0.01701 2.14457 D35 -2.04772 -0.00004 0.00954 0.00645 0.01574 -2.03198 D36 0.02665 0.00007 0.01009 0.00703 0.01721 0.04385 D37 0.07556 0.00018 0.03499 0.02091 0.05546 0.13103 D38 2.17729 0.00008 0.03503 0.01867 0.05319 2.23047 D39 -2.02489 0.00027 0.03457 0.02087 0.05546 -1.96943 D40 -2.02764 0.00020 0.03477 0.02195 0.05683 -1.97080 D41 0.07408 0.00010 0.03480 0.01971 0.05456 0.12864 D42 2.15509 0.00029 0.03435 0.02192 0.05683 2.21193 D43 2.17538 0.00010 0.03495 0.02120 0.05593 2.23131 D44 -2.00608 0.00000 0.03499 0.01896 0.05365 -1.95243 D45 0.07493 0.00019 0.03453 0.02117 0.05592 0.13085 Item Value Threshold Converged? Maximum Force 0.009489 0.000450 NO RMS Force 0.001822 0.000300 NO Maximum Displacement 0.676530 0.001800 NO RMS Displacement 0.131437 0.001200 NO Predicted change in Energy=-2.047574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042286 0.530570 -0.265777 2 8 0 0.210550 1.204025 -0.046716 3 6 0 1.308605 0.276397 -0.125520 4 6 0 0.726333 -1.144911 0.010425 5 6 0 -0.811665 -0.957711 0.044297 6 1 0 -1.773791 0.993871 0.401264 7 1 0 -1.371513 0.696870 -1.299613 8 1 0 1.833825 0.414368 -1.079168 9 1 0 2.002214 0.530029 0.681028 10 1 0 1.032861 -1.775166 -0.828549 11 1 0 1.083482 -1.629660 0.922665 12 1 0 -1.309471 -1.591830 -0.694132 13 1 0 -1.218516 -1.224729 1.023280 14 5 0 0.590313 3.286466 0.827770 15 1 0 1.519664 3.416283 0.108949 16 1 0 -0.551926 3.516207 0.533812 17 1 0 0.653919 3.223586 2.009654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439141 0.000000 3 C 2.368747 1.439593 0.000000 4 C 2.451843 2.405576 1.541959 0.000000 5 C 1.537632 2.392971 2.459148 1.549719 0.000000 6 H 1.093020 2.045107 3.208339 3.313271 2.204946 7 H 1.097662 2.080837 2.956066 3.083717 2.203897 8 H 2.991173 2.079551 1.097423 2.201159 3.184869 9 H 3.188325 2.047911 1.093591 2.209752 3.246030 10 H 3.152676 3.187952 2.186137 1.093188 2.198265 11 H 3.255438 3.119532 2.186876 1.093032 2.194226 12 H 2.181618 3.247525 3.266177 2.200144 1.093250 13 H 2.184903 3.014293 3.155861 2.194238 1.093267 14 B 3.384699 2.290307 3.238089 4.508176 4.537887 15 H 3.877028 2.575286 3.155695 4.630720 4.956925 16 H 3.129509 2.502912 3.793767 4.861471 4.508107 17 H 3.912420 2.916138 3.697770 4.804781 4.847041 6 7 8 9 10 6 H 0.000000 7 H 1.772857 0.000000 8 H 3.942384 3.225305 0.000000 9 H 3.814660 3.915713 1.772011 0.000000 10 H 4.130049 3.480500 2.344869 2.921026 0.000000 11 H 3.913922 4.047006 2.957770 2.359389 1.757977 12 H 2.846285 2.368249 3.748785 4.166606 2.353338 13 H 2.370110 3.018573 4.052617 3.683668 2.966639 14 B 3.320676 3.883366 3.664926 3.100475 5.344096 15 H 4.098826 4.211670 3.243735 2.981710 5.297832 16 H 2.805833 3.461478 4.232602 3.932247 5.689131 17 H 3.667741 4.630110 4.338745 3.292172 5.760774 11 12 13 14 15 11 H 0.000000 12 H 2.888198 0.000000 13 H 2.339505 1.758562 0.000000 14 B 4.941712 5.451893 4.864254 0.000000 15 H 5.129711 5.807766 5.465585 1.182053 0.000000 16 H 5.413475 5.307897 4.812524 1.201625 2.117069 17 H 4.992000 5.861194 4.926099 1.185264 2.097458 16 17 16 H 0.000000 17 H 1.928160 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227297 -1.197489 -0.268697 2 8 0 -0.655062 -0.061090 -0.234538 3 6 0 0.095770 1.167113 -0.220534 4 6 0 1.543908 0.821434 0.180765 5 6 0 1.588000 -0.725113 0.269506 6 1 0 -0.227967 -1.972967 0.352642 7 1 0 0.292818 -1.579444 -1.295673 8 1 0 0.046112 1.635319 -1.211823 9 1 0 -0.394477 1.835478 0.492830 10 1 0 2.255402 1.198800 -0.558444 11 1 0 1.805080 1.277737 1.139043 12 1 0 2.407379 -1.137986 -0.324925 13 1 0 1.741060 -1.055318 1.300414 14 5 0 -2.889927 0.010088 0.261264 15 1 0 -3.033015 0.885415 -0.520131 16 1 0 -2.890631 -1.162335 -0.002034 17 1 0 -3.041481 0.117915 1.431843 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1714453 2.3328383 1.8633528 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 244.0400042982 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 3.10D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.010288 -0.001795 0.012905 Ang= -1.90 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.082965586 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.001643683 0.004304410 0.002201998 2 8 0.003778262 -0.000391091 0.007544699 3 6 -0.000626300 0.002103939 -0.000358502 4 6 -0.000055829 -0.000495529 0.000101696 5 6 0.000006716 -0.000482493 -0.000727974 6 1 -0.000524547 0.000384131 -0.000811576 7 1 0.001197944 -0.000941817 -0.000955535 8 1 -0.000665177 -0.000058697 -0.000645085 9 1 0.000114736 -0.000089281 -0.000325905 10 1 0.000201192 0.000382259 -0.000218197 11 1 -0.000319594 -0.000086935 -0.000060006 12 1 -0.000490979 -0.000064916 0.000347400 13 1 0.000701131 0.001103156 0.000449390 14 5 -0.024253203 -0.004255053 -0.000667914 15 1 0.002526157 0.001819829 -0.001924339 16 1 0.005205228 0.004851387 -0.009945523 17 1 0.011560580 -0.008083299 0.005995373 ------------------------------------------------------------------- Cartesian Forces: Max 0.024253203 RMS 0.004677792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013807331 RMS 0.002788387 Search for a local minimum. Step number 12 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.96D-03 DEPred=-2.05D-03 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 8.24D-01 DXNew= 3.5776D+00 2.4709D+00 Trust test= 1.45D+00 RLast= 8.24D-01 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00234 0.00324 0.01049 0.01355 Eigenvalues --- 0.02493 0.03086 0.04333 0.04731 0.04971 Eigenvalues --- 0.05311 0.05433 0.05648 0.05811 0.06762 Eigenvalues --- 0.07077 0.07110 0.09089 0.09167 0.09411 Eigenvalues --- 0.09446 0.10283 0.11261 0.11711 0.17757 Eigenvalues --- 0.20371 0.21388 0.22704 0.25691 0.26285 Eigenvalues --- 0.26887 0.27136 0.28123 0.32118 0.33835 Eigenvalues --- 0.33864 0.33879 0.33894 0.34432 0.34442 Eigenvalues --- 0.34442 0.34442 0.35896 0.40432 0.48176 RFO step: Lambda=-5.02659163D-03 EMin= 1.69390907D-04 Quartic linear search produced a step of 0.93410. Iteration 1 RMS(Cart)= 0.13133600 RMS(Int)= 0.06774900 Iteration 2 RMS(Cart)= 0.03944571 RMS(Int)= 0.04668357 Iteration 3 RMS(Cart)= 0.03567810 RMS(Int)= 0.02622513 Iteration 4 RMS(Cart)= 0.03566730 RMS(Int)= 0.00617709 Iteration 5 RMS(Cart)= 0.00967666 RMS(Int)= 0.00266860 Iteration 6 RMS(Cart)= 0.00000398 RMS(Int)= 0.00266860 Iteration 7 RMS(Cart)= 0.00000007 RMS(Int)= 0.00266860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71958 -0.00409 0.00799 0.00367 0.00960 2.72919 R2 2.90570 -0.00042 -0.00601 -0.00403 -0.00964 2.89607 R3 2.06551 0.00002 -0.00347 -0.00279 -0.00626 2.05925 R4 2.07428 0.00040 -0.00011 0.00044 0.00033 2.07461 R5 2.72044 -0.00216 0.00833 0.00538 0.01354 2.73397 R6 4.32805 -0.00847 -0.48234 -0.35980 -0.84215 3.48591 R7 2.91388 0.00008 -0.00110 -0.00168 -0.00211 2.91177 R8 2.07383 0.00023 0.00002 0.00047 0.00049 2.07432 R9 2.06659 -0.00019 -0.00236 -0.00199 -0.00435 2.06224 R10 2.92854 -0.00004 0.00118 -0.00096 0.00123 2.92977 R11 2.06583 0.00000 0.00012 0.00021 0.00033 2.06615 R12 2.06553 -0.00011 -0.00013 -0.00015 -0.00028 2.06525 R13 2.06594 0.00003 0.00017 0.00021 0.00038 2.06632 R14 2.06598 -0.00013 0.00005 -0.00005 0.00000 2.06598 R15 2.23376 0.00335 -0.00670 -0.00082 -0.00752 2.22623 R16 2.27074 -0.00158 0.00785 0.00542 0.01327 2.28401 R17 2.23982 0.00703 0.00281 0.01505 0.01785 2.25768 A1 1.86677 -0.00040 -0.01249 -0.00102 -0.02240 1.84437 A2 1.86645 0.00010 -0.01214 -0.01452 -0.02311 1.84334 A3 1.91089 0.00017 0.00681 0.00968 0.01908 1.92997 A4 1.96880 0.00047 0.00865 0.00645 0.01524 1.98404 A5 1.96228 -0.00050 0.00531 0.00000 0.00896 1.97123 A6 1.88582 0.00017 0.00307 -0.00106 0.00069 1.88651 A7 1.93279 0.00185 -0.01760 -0.01151 -0.03710 1.89569 A8 2.24972 -0.00395 -0.05116 -0.03738 -0.08858 2.16114 A9 2.07181 0.00216 0.08312 0.05304 0.14031 2.21211 A10 1.87663 -0.00079 -0.00598 0.00013 -0.01007 1.86657 A11 1.90880 -0.00009 0.00595 0.00939 0.01780 1.92660 A12 1.86916 0.00052 -0.01108 -0.01374 -0.02436 1.84480 A13 1.95328 0.00040 0.00057 0.00053 -0.00043 1.95285 A14 1.96954 -0.00012 0.00765 0.00319 0.01424 1.98378 A15 1.88409 0.00007 0.00246 0.00019 0.00212 1.88621 A16 1.83936 -0.00060 -0.00305 -0.00202 -0.00863 1.83072 A17 1.93679 0.00008 0.00031 -0.00002 0.00110 1.93788 A18 1.93797 0.00020 0.00160 0.00206 0.00497 1.94295 A19 1.94410 0.00032 0.00042 -0.00323 -0.00268 1.94142 A20 1.93865 0.00002 0.00066 0.00402 0.00667 1.94531 A21 1.86838 -0.00001 0.00010 -0.00075 -0.00125 1.86713 A22 1.83523 -0.00018 -0.00487 -0.00053 -0.00945 1.82578 A23 1.93576 0.00003 0.00005 -0.00376 -0.00230 1.93346 A24 1.94031 -0.00028 0.00219 0.00399 0.00715 1.94746 A25 1.94666 0.00010 0.00150 -0.00547 -0.00237 1.94428 A26 1.93842 0.00014 0.00059 0.00638 0.00772 1.94614 A27 1.86891 0.00019 0.00059 -0.00056 -0.00066 1.86825 A28 1.56883 0.00201 0.08912 0.09265 0.17760 1.74643 A29 1.49353 0.00677 -0.06441 0.01312 -0.05231 1.44122 A30 1.91919 -0.01381 0.04759 -0.09441 -0.05042 1.86878 A31 2.18658 -0.00529 0.03052 0.00761 0.03636 2.22294 A32 2.17732 -0.00363 0.02592 0.00250 0.01993 2.19725 A33 1.88083 0.01013 -0.07565 -0.01751 -0.09609 1.78474 D1 0.38112 0.00054 0.13977 0.03844 0.17607 0.55719 D2 -2.49699 -0.00021 0.06563 0.01102 0.08259 -2.41440 D3 2.49462 0.00093 0.13639 0.03764 0.17031 2.66493 D4 -0.38349 0.00019 0.06224 0.01022 0.07683 -0.30666 D5 -1.74950 0.00128 0.13693 0.03343 0.16803 -1.58147 D6 1.65558 0.00054 0.06279 0.00602 0.07455 1.73013 D7 -0.30616 -0.00019 -0.11515 -0.02148 -0.13599 -0.44215 D8 -2.41279 -0.00021 -0.11401 -0.01256 -0.12629 -2.53908 D9 1.79305 -0.00028 -0.11621 -0.01199 -0.12863 1.66442 D10 -2.35342 -0.00032 -0.09731 -0.00672 -0.10217 -2.45559 D11 1.82313 -0.00035 -0.09618 0.00220 -0.09246 1.73067 D12 -0.25422 -0.00042 -0.09837 0.00277 -0.09480 -0.34901 D13 1.79189 -0.00053 -0.11174 -0.01021 -0.12197 1.66991 D14 -0.31474 -0.00056 -0.11060 -0.00129 -0.11227 -0.42702 D15 -2.39209 -0.00063 -0.11280 -0.00072 -0.11461 -2.50670 D16 -0.29495 -0.00038 -0.10582 -0.04053 -0.14540 -0.44034 D17 1.82956 -0.00043 -0.10524 -0.03428 -0.14165 1.68791 D18 -2.41620 -0.00010 -0.10527 -0.03670 -0.14351 -2.55971 D19 2.61344 -0.00077 -0.06586 -0.03045 -0.08851 2.52493 D20 -1.54524 -0.00081 -0.06529 -0.02420 -0.08476 -1.63000 D21 0.49219 -0.00049 -0.06531 -0.02662 -0.08662 0.40557 D22 -2.54658 -0.00002 0.14515 -0.03737 0.10974 -2.43684 D23 -0.35769 -0.00592 0.17396 -0.03941 0.13323 -0.22446 D24 1.51512 0.00684 0.07564 -0.05640 0.01622 1.53135 D25 0.87641 -0.00068 0.08335 -0.05710 0.02980 0.90621 D26 3.06530 -0.00658 0.11216 -0.05914 0.05329 3.11858 D27 -1.34508 0.00618 0.01384 -0.07612 -0.06372 -1.40880 D28 0.08728 -0.00020 0.02891 0.02658 0.05686 0.14414 D29 2.19391 -0.00013 0.02772 0.02145 0.04902 2.24293 D30 -2.01344 0.00003 0.02909 0.02185 0.05141 -1.96203 D31 -2.00925 0.00018 0.02511 0.01460 0.04173 -1.96752 D32 0.09738 0.00025 0.02392 0.00947 0.03388 0.13126 D33 2.17321 0.00041 0.02529 0.00987 0.03628 2.20949 D34 2.14457 -0.00013 0.01589 0.01160 0.02859 2.17316 D35 -2.03198 -0.00006 0.01470 0.00648 0.02074 -2.01124 D36 0.04385 0.00010 0.01607 0.00687 0.02314 0.06699 D37 0.13103 0.00012 0.05181 -0.00321 0.04752 0.17854 D38 2.23047 0.00009 0.04968 -0.01105 0.03775 2.26823 D39 -1.96943 0.00049 0.05181 -0.01112 0.04052 -1.92891 D40 -1.97080 0.00021 0.05309 -0.00018 0.05291 -1.91789 D41 0.12864 0.00018 0.05096 -0.00801 0.04315 0.17179 D42 2.21193 0.00058 0.05309 -0.00808 0.04592 2.25784 D43 2.23131 0.00000 0.05224 0.00023 0.05184 2.28315 D44 -1.95243 -0.00003 0.05011 -0.00761 0.04208 -1.91036 D45 0.13085 0.00037 0.05224 -0.00768 0.04485 0.17570 Item Value Threshold Converged? Maximum Force 0.013807 0.000450 NO RMS Force 0.002788 0.000300 NO Maximum Displacement 0.911825 0.001800 NO RMS Displacement 0.190339 0.001200 NO Predicted change in Energy=-5.790991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952219 0.664697 -0.281516 2 8 0 0.318283 1.286573 0.009816 3 6 0 1.365002 0.303697 -0.167504 4 6 0 0.721299 -1.080583 0.041331 5 6 0 -0.800855 -0.801944 0.136464 6 1 0 -1.688671 1.213177 0.305228 7 1 0 -1.205428 0.783192 -1.343161 8 1 0 1.814811 0.399699 -1.164179 9 1 0 2.128149 0.548107 0.573294 10 1 0 0.950066 -1.749567 -0.792673 11 1 0 1.097255 -1.560939 0.948145 12 1 0 -1.368662 -1.456076 -0.530874 13 1 0 -1.177022 -0.972480 1.148714 14 5 0 0.493025 2.961082 0.763647 15 1 0 1.398601 3.376386 0.134911 16 1 0 -0.682622 3.033690 0.492713 17 1 0 0.471588 2.815952 1.949317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444223 0.000000 3 C 2.347942 1.446757 0.000000 4 C 2.439446 2.401424 1.540843 0.000000 5 C 1.532532 2.372849 2.450668 1.550368 0.000000 6 H 1.089707 2.029907 3.221110 3.337504 2.208487 7 H 1.097837 2.098961 2.866914 3.017077 2.205816 8 H 2.916466 2.098667 1.097682 2.200059 3.158691 9 H 3.198900 2.034319 1.091289 2.216944 3.254615 10 H 3.115869 3.203324 2.186070 1.093361 2.197045 11 H 3.265864 3.097673 2.189345 1.092884 2.199481 12 H 2.175611 3.265004 3.271354 2.199170 1.093450 13 H 2.185508 2.938766 3.134158 2.200365 1.093268 14 B 2.907659 1.844662 2.947724 4.112044 4.028380 15 H 3.612897 2.355856 3.087718 4.509109 4.721870 16 H 2.506839 2.070609 3.475847 4.370581 3.853957 17 H 3.410534 2.474705 3.404488 4.345773 4.242018 6 7 8 9 10 6 H 0.000000 7 H 1.770762 0.000000 8 H 3.885266 3.049745 0.000000 9 H 3.883593 3.852376 1.771728 0.000000 10 H 4.116573 3.371062 2.346305 2.921139 0.000000 11 H 3.983773 4.005918 2.970000 2.377253 1.757183 12 H 2.815384 2.387630 3.738914 4.178950 2.351845 13 H 2.397988 3.048382 4.022862 3.683401 2.982843 14 B 2.832864 3.473699 3.467609 2.921013 4.982091 15 H 3.773557 3.961101 3.274375 2.953571 5.228479 16 H 2.088433 2.951017 3.990034 3.753006 5.215116 17 H 3.152560 4.217215 4.163698 3.127419 5.347094 11 12 13 14 15 11 H 0.000000 12 H 2.877366 0.000000 13 H 2.357721 1.758297 0.000000 14 B 4.565940 4.965173 4.290716 0.000000 15 H 5.012918 5.608360 5.155024 1.178073 0.000000 16 H 4.948333 4.655790 4.089519 1.208645 2.139382 17 H 4.533319 5.271441 4.208455 1.194712 2.113175 16 17 16 H 0.000000 17 H 1.871178 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068279 -1.141305 -0.357362 2 8 0 -0.734858 0.046934 -0.187532 3 6 0 0.134453 1.202462 -0.234016 4 6 0 1.536363 0.727323 0.193872 5 6 0 1.426257 -0.817021 0.274613 6 1 0 -0.473354 -1.936949 0.153563 7 1 0 0.143339 -1.407750 -1.419726 8 1 0 0.139549 1.636815 -1.242092 9 1 0 -0.307450 1.932008 0.446716 10 1 0 2.293250 1.032883 -0.533584 11 1 0 1.825682 1.158338 1.155597 12 1 0 2.236242 -1.304037 -0.275271 13 1 0 1.483330 -1.169414 1.307956 14 5 0 -2.513488 0.022956 0.301011 15 1 0 -2.931067 0.872424 -0.400336 16 1 0 -2.406104 -1.153274 0.044544 17 1 0 -2.549217 0.019956 1.495185 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1624065 2.7580458 2.1439591 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 251.1240816019 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 2.97D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999548 -0.018784 -0.009195 0.021596 Ang= -3.45 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.086427581 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.004445708 0.004734551 0.007128482 2 8 0.010151697 -0.014112065 -0.001883884 3 6 0.005555764 0.002742614 0.004093099 4 6 -0.000274086 -0.000515305 0.000336468 5 6 -0.000199064 -0.001559206 -0.003119441 6 1 -0.001605347 -0.000761603 -0.001033127 7 1 0.004182997 -0.000425086 -0.000607971 8 1 -0.002978074 0.002047105 -0.000397725 9 1 0.000894886 -0.000914072 0.000015088 10 1 0.000614558 0.000855949 -0.000344777 11 1 -0.000667277 0.000475952 0.000265804 12 1 -0.000627904 0.000095893 0.000406581 13 1 0.001459661 0.002214209 0.000472197 14 5 -0.036732432 -0.023860519 0.000819226 15 1 0.003794225 0.007105838 -0.002581140 16 1 0.004083707 0.026079090 -0.008353183 17 1 0.016792396 -0.004203345 0.004784302 ------------------------------------------------------------------- Cartesian Forces: Max 0.036732432 RMS 0.008393981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047476115 RMS 0.005972453 Search for a local minimum. Step number 13 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -3.46D-03 DEPred=-5.79D-03 R= 5.98D-01 TightC=F SS= 1.41D+00 RLast= 1.08D+00 DXNew= 4.1555D+00 3.2468D+00 Trust test= 5.98D-01 RLast= 1.08D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00302 0.00536 0.01032 0.01053 Eigenvalues --- 0.02520 0.03135 0.04409 0.04811 0.04955 Eigenvalues --- 0.05110 0.05418 0.05598 0.05992 0.06633 Eigenvalues --- 0.07001 0.07037 0.07873 0.09057 0.09165 Eigenvalues --- 0.09307 0.10088 0.10472 0.11632 0.11783 Eigenvalues --- 0.20806 0.21774 0.22516 0.25965 0.26317 Eigenvalues --- 0.26713 0.27088 0.28061 0.31556 0.33838 Eigenvalues --- 0.33865 0.33867 0.33902 0.34437 0.34442 Eigenvalues --- 0.34442 0.34442 0.38761 0.40021 0.42352 RFO step: Lambda=-1.13360055D-02 EMin= 1.48677821D-03 Quartic linear search produced a step of -0.20842. Iteration 1 RMS(Cart)= 0.06166498 RMS(Int)= 0.00608216 Iteration 2 RMS(Cart)= 0.00917654 RMS(Int)= 0.00238582 Iteration 3 RMS(Cart)= 0.00016923 RMS(Int)= 0.00238154 Iteration 4 RMS(Cart)= 0.00000205 RMS(Int)= 0.00238154 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00238154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72919 -0.00265 -0.00200 -0.00163 -0.00342 2.72577 R2 2.89607 -0.00078 0.00201 -0.00141 0.00053 2.89660 R3 2.05925 0.00015 0.00131 -0.00380 -0.00249 2.05675 R4 2.07461 -0.00042 -0.00007 0.00127 0.00120 2.07581 R5 2.73397 -0.00237 -0.00282 0.00393 0.00115 2.73512 R6 3.48591 0.00133 0.17552 -0.25231 -0.07679 3.40912 R7 2.91177 -0.00026 0.00044 -0.00427 -0.00388 2.90789 R8 2.07432 -0.00068 -0.00010 0.00141 0.00131 2.07563 R9 2.06224 0.00043 0.00091 -0.00122 -0.00031 2.06193 R10 2.92977 0.00127 -0.00026 -0.00379 -0.00416 2.92561 R11 2.06615 -0.00013 -0.00007 0.00042 0.00035 2.06651 R12 2.06525 -0.00022 0.00006 -0.00031 -0.00025 2.06500 R13 2.06632 0.00002 -0.00008 0.00028 0.00020 2.06652 R14 2.06598 -0.00041 0.00000 -0.00052 -0.00053 2.06545 R15 2.22623 0.00680 0.00157 0.00804 0.00961 2.23585 R16 2.28401 -0.00054 -0.00276 0.00480 0.00203 2.28604 R17 2.25768 0.00496 -0.00372 0.06000 0.05628 2.31396 A1 1.84437 -0.00233 0.00467 0.00161 0.00724 1.85161 A2 1.84334 0.00263 0.00482 -0.00427 0.00020 1.84355 A3 1.92997 -0.00157 -0.00398 0.01219 0.00785 1.93782 A4 1.98404 0.00030 -0.00318 -0.00110 -0.00426 1.97978 A5 1.97123 0.00064 -0.00187 0.00221 -0.00015 1.97109 A6 1.88651 0.00033 -0.00014 -0.01001 -0.01001 1.87649 A7 1.89569 0.00469 0.00773 -0.01023 -0.00160 1.89410 A8 2.16114 0.00011 0.01846 -0.01538 0.00316 2.16430 A9 2.21211 -0.00486 -0.02924 0.02900 -0.00072 2.21139 A10 1.86657 -0.00248 0.00210 0.00806 0.01065 1.87722 A11 1.92660 -0.00150 -0.00371 0.01088 0.00687 1.93347 A12 1.84480 0.00201 0.00508 -0.01388 -0.00886 1.83594 A13 1.95285 0.00158 0.00009 -0.00608 -0.00585 1.94700 A14 1.98378 0.00022 -0.00297 0.00547 0.00210 1.98588 A15 1.88621 0.00010 -0.00044 -0.00423 -0.00461 1.88160 A16 1.83072 0.00019 0.00180 -0.00649 -0.00428 1.82645 A17 1.93788 -0.00043 -0.00023 0.00203 0.00173 1.93961 A18 1.94295 -0.00016 -0.00104 0.00310 0.00189 1.94484 A19 1.94142 0.00011 0.00056 -0.00306 -0.00250 1.93892 A20 1.94531 -0.00011 -0.00139 0.00815 0.00651 1.95182 A21 1.86713 0.00037 0.00026 -0.00350 -0.00316 1.86396 A22 1.82578 0.00070 0.00197 0.00342 0.00580 1.83158 A23 1.93346 -0.00015 0.00048 -0.00408 -0.00376 1.92970 A24 1.94746 -0.00106 -0.00149 0.00376 0.00213 1.94960 A25 1.94428 0.00020 0.00049 -0.00680 -0.00643 1.93786 A26 1.94614 -0.00038 -0.00161 0.00822 0.00646 1.95260 A27 1.86825 0.00066 0.00014 -0.00441 -0.00418 1.86407 A28 1.74643 0.00604 -0.03701 0.12694 0.08835 1.83478 A29 1.44122 0.04748 0.01090 0.11752 0.12682 1.56804 A30 1.86878 -0.00883 0.01051 -0.23439 -0.22375 1.64503 A31 2.22294 -0.01470 -0.00758 -0.02978 -0.04545 2.17749 A32 2.19725 -0.00952 -0.00415 -0.02957 -0.03403 2.16322 A33 1.78474 0.00681 0.02003 0.04931 0.08169 1.86643 D1 0.55719 -0.00074 -0.03670 0.00404 -0.03224 0.52495 D2 -2.41440 0.00002 -0.01721 -0.01914 -0.03717 -2.45157 D3 2.66493 -0.00025 -0.03549 0.00146 -0.03346 2.63147 D4 -0.30666 0.00051 -0.01601 -0.02171 -0.03839 -0.34505 D5 -1.58147 0.00083 -0.03502 -0.00663 -0.04124 -1.62271 D6 1.73013 0.00159 -0.01554 -0.02980 -0.04617 1.68395 D7 -0.44215 0.00169 0.02834 -0.00439 0.02396 -0.41819 D8 -2.53908 0.00113 0.02632 0.00382 0.03016 -2.50892 D9 1.66442 0.00110 0.02681 0.00962 0.03652 1.70095 D10 -2.45559 -0.00020 0.02129 0.00035 0.02146 -2.43413 D11 1.73067 -0.00076 0.01927 0.00856 0.02766 1.75833 D12 -0.34901 -0.00080 0.01976 0.01435 0.03403 -0.31499 D13 1.66991 -0.00140 0.02542 0.01298 0.03843 1.70834 D14 -0.42702 -0.00197 0.02340 0.02119 0.04463 -0.38239 D15 -2.50670 -0.00200 0.02389 0.02699 0.05099 -2.45570 D16 -0.44034 0.00046 0.03030 -0.00705 0.02311 -0.41723 D17 1.68791 -0.00006 0.02952 -0.00298 0.02687 1.71477 D18 -2.55971 0.00042 0.02991 -0.01024 0.01991 -2.53980 D19 2.52493 0.00033 0.01845 0.01131 0.02869 2.55363 D20 -1.63000 -0.00019 0.01767 0.01539 0.03245 -1.59755 D21 0.40557 0.00029 0.01805 0.00812 0.02549 0.43105 D22 -2.43684 -0.00096 -0.02287 -0.04780 -0.07433 -2.51117 D23 -0.22446 -0.01018 -0.02777 -0.06729 -0.08501 -0.30947 D24 1.53135 0.01130 -0.00338 0.03588 0.02624 1.55758 D25 0.90621 -0.00112 -0.00621 -0.07025 -0.08020 0.82601 D26 3.11858 -0.01034 -0.01111 -0.08974 -0.09088 3.02770 D27 -1.40880 0.01114 0.01328 0.01343 0.02037 -1.38842 D28 0.14414 -0.00083 -0.01185 0.00639 -0.00568 0.13846 D29 2.24293 -0.00081 -0.01022 -0.00008 -0.01031 2.23262 D30 -1.96203 -0.00073 -0.01071 -0.00111 -0.01190 -1.97393 D31 -1.96752 0.00169 -0.00870 -0.00864 -0.01760 -1.98512 D32 0.13126 0.00171 -0.00706 -0.01512 -0.02223 0.10903 D33 2.20949 0.00179 -0.00756 -0.01614 -0.02383 2.18566 D34 2.17316 0.00017 -0.00596 -0.00243 -0.00854 2.16463 D35 -2.01124 0.00019 -0.00432 -0.00890 -0.01317 -2.02440 D36 0.06699 0.00027 -0.00482 -0.00993 -0.01476 0.05223 D37 0.17854 -0.00024 -0.00990 -0.00188 -0.01160 0.16695 D38 2.26823 0.00009 -0.00787 -0.00827 -0.01600 2.25223 D39 -1.92891 0.00081 -0.00845 -0.01291 -0.02131 -1.95022 D40 -1.91789 0.00009 -0.01103 0.00123 -0.00977 -1.92767 D41 0.17179 0.00043 -0.00899 -0.00516 -0.01418 0.15761 D42 2.25784 0.00115 -0.00957 -0.00980 -0.01949 2.23835 D43 2.28315 -0.00038 -0.01080 0.00228 -0.00843 2.27472 D44 -1.91036 -0.00004 -0.00877 -0.00411 -0.01283 -1.92319 D45 0.17570 0.00068 -0.00935 -0.00876 -0.01815 0.15755 Item Value Threshold Converged? Maximum Force 0.047476 0.000450 NO RMS Force 0.005972 0.000300 NO Maximum Displacement 0.469266 0.001800 NO RMS Displacement 0.067424 0.001200 NO Predicted change in Energy=-7.160472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960726 0.665349 -0.256523 2 8 0 0.306952 1.299020 0.011833 3 6 0 1.356465 0.316138 -0.153483 4 6 0 0.727981 -1.073202 0.052938 5 6 0 -0.794013 -0.804779 0.144039 6 1 0 -1.689672 1.199288 0.350217 7 1 0 -1.249919 0.792203 -1.308624 8 1 0 1.821431 0.405498 -1.144568 9 1 0 2.109566 0.573703 0.592876 10 1 0 0.960801 -1.739289 -0.782508 11 1 0 1.110576 -1.554255 0.956442 12 1 0 -1.348630 -1.454245 -0.538938 13 1 0 -1.182046 -0.996764 1.147632 14 5 0 0.480190 2.954925 0.706440 15 1 0 1.429506 3.416223 0.171776 16 1 0 -0.666329 3.197223 0.406094 17 1 0 0.470463 2.567627 1.868030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442415 0.000000 3 C 2.345622 1.447365 0.000000 4 C 2.443371 2.409646 1.538788 0.000000 5 C 1.532814 2.378144 2.443262 1.548165 0.000000 6 H 1.088387 2.027549 3.211327 3.331311 2.204767 7 H 1.098472 2.103406 2.890368 3.040671 2.206452 8 H 2.931987 2.104588 1.098375 2.194586 3.156869 9 H 3.186938 2.028082 1.091125 2.216440 3.245372 10 H 3.122693 3.207775 2.185635 1.093548 2.193438 11 H 3.269284 3.111154 2.188781 1.092753 2.202083 12 H 2.173225 3.259566 3.255821 2.192676 1.093556 13 H 2.187065 2.962731 3.140167 2.202816 1.092990 14 B 2.871532 1.804027 2.910417 4.088310 4.009397 15 H 3.669327 2.401720 3.117957 4.545459 4.770918 16 H 2.633650 2.169307 3.564474 4.506146 4.012604 17 H 3.190720 2.254233 3.152891 4.076336 3.993015 6 7 8 9 10 6 H 0.000000 7 H 1.763762 0.000000 8 H 3.897734 3.099943 0.000000 9 H 3.858037 3.866469 1.769188 0.000000 10 H 4.116225 3.401843 2.339206 2.925966 0.000000 11 H 3.973776 4.025956 2.959762 2.378733 1.755168 12 H 2.819245 2.376698 3.724879 4.165657 2.339669 13 H 2.390857 3.039442 4.030061 3.689015 2.978016 14 B 2.813797 3.425073 3.424140 2.887557 4.948091 15 H 3.830916 4.031920 3.309204 2.952918 5.263996 16 H 2.245461 3.010806 4.048114 3.824047 5.331930 17 H 2.973599 4.025292 3.946601 2.878960 5.080877 11 12 13 14 15 11 H 0.000000 12 H 2.879906 0.000000 13 H 2.367164 1.755437 0.000000 14 B 4.559890 4.933187 4.309701 0.000000 15 H 5.042130 5.651957 5.219862 1.183159 0.000000 16 H 5.102629 4.795286 4.290148 1.209720 2.120234 17 H 4.269737 5.027729 3.994326 1.224494 2.125361 16 17 16 H 0.000000 17 H 1.956003 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057657 -1.148103 -0.329670 2 8 0 -0.746404 0.039308 -0.174418 3 6 0 0.123767 1.194505 -0.230873 4 6 0 1.535532 0.732259 0.170519 5 6 0 1.432451 -0.810002 0.257825 6 1 0 -0.466027 -1.930308 0.216677 7 1 0 0.106269 -1.456298 -1.382900 8 1 0 0.115245 1.640091 -1.234770 9 1 0 -0.315284 1.917177 0.458715 10 1 0 2.276372 1.035610 -0.574452 11 1 0 1.844832 1.173329 1.121255 12 1 0 2.226242 -1.289799 -0.321446 13 1 0 1.531570 -1.167223 1.286025 14 5 0 -2.489121 0.023899 0.291642 15 1 0 -2.979945 0.910253 -0.319367 16 1 0 -2.556949 -1.144726 -0.013541 17 1 0 -2.261917 0.065980 1.494137 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2223007 2.7887007 2.1548679 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 251.6262644253 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 2.98D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.003296 -0.006492 0.000342 Ang= 0.84 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.093042037 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.006821710 0.006112200 0.005698389 2 8 0.005834928 -0.015347239 -0.012543681 3 6 0.009664756 0.005536602 0.003797073 4 6 -0.000910055 0.000665519 0.000528370 5 6 -0.001668548 -0.002373275 -0.003344149 6 1 -0.002144831 -0.000003637 0.000513504 7 1 0.005101124 -0.000393685 -0.000745391 8 1 -0.003662141 0.002953783 -0.000232748 9 1 0.001298668 -0.001279619 0.000567566 10 1 0.000755709 0.001401790 -0.000414103 11 1 -0.001015654 0.000876473 0.000659278 12 1 -0.000898492 0.000296078 0.000452978 13 1 0.001881069 0.002391653 0.000875250 14 5 -0.029058061 -0.031413965 0.014062163 15 1 0.003385620 0.003440170 -0.002097753 16 1 0.006722372 0.016196416 -0.003927061 17 1 0.011535247 0.010940736 -0.003849686 ------------------------------------------------------------------- Cartesian Forces: Max 0.031413965 RMS 0.008193243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028529558 RMS 0.004574175 Search for a local minimum. Step number 14 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -6.61D-03 DEPred=-7.16D-03 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 5.0454D+00 1.1653D+00 Trust test= 9.24D-01 RLast= 3.88D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00167 0.00305 0.00565 0.01041 0.01368 Eigenvalues --- 0.02498 0.03130 0.04378 0.04758 0.04962 Eigenvalues --- 0.05361 0.05529 0.05667 0.05724 0.06720 Eigenvalues --- 0.07006 0.07062 0.09058 0.09198 0.09255 Eigenvalues --- 0.09345 0.10241 0.11656 0.12297 0.13205 Eigenvalues --- 0.18197 0.21045 0.22477 0.23348 0.26060 Eigenvalues --- 0.26403 0.26753 0.27158 0.28108 0.33044 Eigenvalues --- 0.33864 0.33878 0.33893 0.33935 0.34441 Eigenvalues --- 0.34442 0.34442 0.34445 0.39703 0.40108 RFO step: Lambda=-1.47727088D-02 EMin= 1.66880862D-03 Quartic linear search produced a step of 0.01574. Iteration 1 RMS(Cart)= 0.06685314 RMS(Int)= 0.00641708 Iteration 2 RMS(Cart)= 0.00548583 RMS(Int)= 0.00287261 Iteration 3 RMS(Cart)= 0.00006844 RMS(Int)= 0.00287218 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00287218 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00287218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72577 -0.00269 -0.00005 -0.01128 -0.01126 2.71451 R2 2.89660 -0.00134 0.00001 -0.00400 -0.00395 2.89264 R3 2.05675 0.00172 -0.00004 0.00443 0.00439 2.06114 R4 2.07581 -0.00067 0.00002 -0.00084 -0.00082 2.07499 R5 2.73512 -0.00438 0.00002 -0.01468 -0.01462 2.72050 R6 3.40912 0.00013 -0.00121 0.11233 0.11113 3.52024 R7 2.90789 0.00003 -0.00006 -0.00128 -0.00140 2.90648 R8 2.07563 -0.00110 0.00002 -0.00197 -0.00195 2.07368 R9 2.06193 0.00098 0.00000 0.00387 0.00386 2.06579 R10 2.92561 0.00278 -0.00007 0.00914 0.00900 2.93461 R11 2.06651 -0.00038 0.00001 -0.00090 -0.00090 2.06561 R12 2.06500 -0.00020 0.00000 -0.00074 -0.00074 2.06426 R13 2.06652 0.00000 0.00000 0.00002 0.00002 2.06654 R14 2.06545 -0.00029 -0.00001 -0.00125 -0.00126 2.06420 R15 2.23585 0.00501 0.00015 0.02398 0.02414 2.25998 R16 2.28604 -0.00216 0.00003 -0.01083 -0.01080 2.27524 R17 2.31396 -0.00720 0.00089 0.02068 0.02157 2.33553 A1 1.85161 -0.00401 0.00011 -0.02132 -0.02135 1.83026 A2 1.84355 0.00328 0.00000 0.03433 0.03442 1.87797 A3 1.93782 -0.00165 0.00012 -0.03323 -0.03356 1.90425 A4 1.97978 0.00032 -0.00007 0.00707 0.00711 1.98689 A5 1.97109 0.00157 0.00000 -0.00342 -0.00439 1.96670 A6 1.87649 0.00051 -0.00016 0.01702 0.01719 1.89368 A7 1.89410 0.00864 -0.00003 0.03986 0.04015 1.93424 A8 2.16430 -0.00225 0.00005 0.00866 0.00860 2.17290 A9 2.21139 -0.00642 -0.00001 -0.04806 -0.04826 2.16313 A10 1.87722 -0.00579 0.00017 -0.02594 -0.02595 1.85127 A11 1.93347 -0.00129 0.00011 -0.03509 -0.03497 1.89850 A12 1.83594 0.00358 -0.00014 0.03061 0.03059 1.86654 A13 1.94700 0.00315 -0.00009 0.01246 0.01155 1.95855 A14 1.98588 0.00057 0.00003 0.00462 0.00471 1.99059 A15 1.88160 -0.00028 -0.00007 0.01232 0.01238 1.89399 A16 1.82645 0.00210 -0.00007 0.00945 0.00932 1.83577 A17 1.93961 -0.00113 0.00003 -0.00817 -0.00810 1.93151 A18 1.94484 -0.00085 0.00003 -0.00589 -0.00590 1.93894 A19 1.93892 -0.00019 -0.00004 0.00686 0.00677 1.94570 A20 1.95182 -0.00097 0.00010 -0.00992 -0.00968 1.94214 A21 1.86396 0.00097 -0.00005 0.00719 0.00712 1.87108 A22 1.83158 -0.00007 0.00009 0.00203 0.00197 1.83355 A23 1.92970 -0.00021 -0.00006 0.00496 0.00477 1.93446 A24 1.94960 -0.00064 0.00003 -0.01848 -0.01847 1.93112 A25 1.93786 0.00109 -0.00010 0.01426 0.01411 1.95196 A26 1.95260 -0.00081 0.00010 -0.01266 -0.01264 1.93996 A27 1.86407 0.00064 -0.00007 0.00978 0.00980 1.87387 A28 1.83478 -0.00206 0.00139 -0.00673 -0.00883 1.82595 A29 1.56804 0.02853 0.00200 0.14641 0.14047 1.70851 A30 1.64503 0.01986 -0.00352 0.15831 0.14769 1.79272 A31 2.17749 -0.01236 -0.00072 -0.13264 -0.13862 2.03887 A32 2.16322 -0.01074 -0.00054 -0.11113 -0.11669 2.04653 A33 1.86643 0.00569 0.00129 0.13696 0.11826 1.98469 D1 0.52495 -0.00031 -0.00051 -0.00287 -0.00302 0.52193 D2 -2.45157 0.00037 -0.00058 -0.00115 -0.00155 -2.45312 D3 2.63147 -0.00029 -0.00053 0.01192 0.01154 2.64301 D4 -0.34505 0.00039 -0.00060 0.01363 0.01301 -0.33204 D5 -1.62271 0.00134 -0.00065 0.03484 0.03377 -1.58894 D6 1.68395 0.00201 -0.00073 0.03656 0.03524 1.71919 D7 -0.41819 0.00252 0.00038 0.00536 0.00557 -0.41262 D8 -2.50892 0.00138 0.00047 -0.01538 -0.01499 -2.52391 D9 1.70095 0.00113 0.00057 -0.01898 -0.01843 1.68252 D10 -2.43413 0.00086 0.00034 -0.02675 -0.02652 -2.46065 D11 1.75833 -0.00028 0.00044 -0.04749 -0.04708 1.71125 D12 -0.31499 -0.00052 0.00054 -0.05108 -0.05052 -0.36551 D13 1.70834 -0.00131 0.00060 -0.05240 -0.05181 1.65653 D14 -0.38239 -0.00245 0.00070 -0.07314 -0.07237 -0.45475 D15 -2.45570 -0.00269 0.00080 -0.07674 -0.07581 -2.53152 D16 -0.41723 0.00053 0.00036 0.00924 0.00925 -0.40798 D17 1.71477 -0.00013 0.00042 -0.01367 -0.01267 1.70211 D18 -2.53980 0.00091 0.00031 0.00068 0.00105 -2.53876 D19 2.55363 0.00039 0.00045 0.01465 0.01455 2.56818 D20 -1.59755 -0.00027 0.00051 -0.00826 -0.00736 -1.60491 D21 0.43105 0.00077 0.00040 0.00609 0.00636 0.43741 D22 -2.51117 0.00033 -0.00117 0.04821 0.04680 -2.46436 D23 -0.30947 -0.00360 -0.00134 -0.04418 -0.05255 -0.36202 D24 1.55758 0.00469 0.00041 0.10759 0.11516 1.67275 D25 0.82601 -0.00038 -0.00126 0.04051 0.03908 0.86509 D26 3.02770 -0.00431 -0.00143 -0.05188 -0.06027 2.96744 D27 -1.38842 0.00398 0.00032 0.09989 0.10744 -1.28098 D28 0.13846 -0.00135 -0.00009 -0.01668 -0.01662 0.12185 D29 2.23262 -0.00091 -0.00016 -0.00714 -0.00726 2.22536 D30 -1.97393 -0.00100 -0.00019 -0.00738 -0.00748 -1.98142 D31 -1.98512 0.00213 -0.00028 0.03623 0.03612 -1.94900 D32 0.10903 0.00256 -0.00035 0.04577 0.04548 0.15451 D33 2.18566 0.00247 -0.00037 0.04553 0.04526 2.23092 D34 2.16463 -0.00035 -0.00013 0.00690 0.00681 2.17144 D35 -2.02440 0.00008 -0.00021 0.01644 0.01617 -2.00823 D36 0.05223 -0.00001 -0.00023 0.01620 0.01595 0.06818 D37 0.16695 -0.00011 -0.00018 0.00955 0.00952 0.17647 D38 2.25223 0.00017 -0.00025 0.02413 0.02398 2.27620 D39 -1.95022 0.00117 -0.00034 0.03772 0.03742 -1.91280 D40 -1.92767 0.00009 -0.00015 0.01006 0.00999 -1.91768 D41 0.15761 0.00037 -0.00022 0.02465 0.02445 0.18206 D42 2.23835 0.00137 -0.00031 0.03824 0.03789 2.27624 D43 2.27472 -0.00036 -0.00013 0.00294 0.00290 2.27762 D44 -1.92319 -0.00008 -0.00020 0.01753 0.01736 -1.90583 D45 0.15755 0.00092 -0.00029 0.03111 0.03080 0.18835 Item Value Threshold Converged? Maximum Force 0.028530 0.000450 NO RMS Force 0.004574 0.000300 NO Maximum Displacement 0.345128 0.001800 NO RMS Displacement 0.065255 0.001200 NO Predicted change in Energy=-8.695771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.992195 0.623262 -0.274499 2 8 0 0.271011 1.247059 0.005844 3 6 0 1.350400 0.305875 -0.141204 4 6 0 0.727868 -1.088266 0.044289 5 6 0 -0.803414 -0.842531 0.124148 6 1 0 -1.753534 1.143924 0.307674 7 1 0 -1.224669 0.745567 -1.340652 8 1 0 1.796136 0.432229 -1.135949 9 1 0 2.101271 0.562180 0.610803 10 1 0 0.985396 -1.740444 -0.794253 11 1 0 1.100327 -1.567436 0.952542 12 1 0 -1.357082 -1.503099 -0.548898 13 1 0 -1.178607 -1.018163 1.134870 14 5 0 0.468074 2.949982 0.734788 15 1 0 1.404186 3.419164 0.157022 16 1 0 -0.619085 3.379856 0.446820 17 1 0 0.606514 2.715505 1.940325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436455 0.000000 3 C 2.367752 1.439629 0.000000 4 C 2.447360 2.379903 1.538045 0.000000 5 C 1.530721 2.352610 2.455232 1.552929 0.000000 6 H 1.090711 2.049517 3.246262 3.348044 2.209618 7 H 1.098037 2.074031 2.874540 3.015527 2.201170 8 H 2.924616 2.072111 1.097344 2.201378 3.157613 9 H 3.218233 2.045700 1.093168 2.220619 3.263012 10 H 3.125399 3.174220 2.178788 1.093073 2.202170 11 H 3.268553 3.083080 2.183601 1.092362 2.199080 12 H 2.174822 3.243731 3.281624 2.207028 1.093567 13 H 2.171484 2.916731 3.126870 2.197482 1.092325 14 B 2.926546 1.862832 2.921843 4.105086 4.046322 15 H 3.707550 2.454584 3.128003 4.559281 4.799649 16 H 2.873730 2.352777 3.697838 4.684062 4.238709 17 H 3.440755 2.451758 3.269931 4.251865 4.236274 6 7 8 9 10 6 H 0.000000 7 H 1.776334 0.000000 8 H 3.897526 3.043903 0.000000 9 H 3.910222 3.860530 1.777959 0.000000 10 H 4.127415 3.370933 2.344048 2.919150 0.000000 11 H 3.988966 4.001791 2.973989 2.377802 1.759100 12 H 2.810270 2.387657 3.746052 4.191717 2.367221 13 H 2.385249 3.039913 4.013646 3.678279 2.987660 14 B 2.894791 3.468757 3.406242 2.895567 4.960412 15 H 3.894947 4.037578 3.278289 2.975602 5.263256 16 H 2.511121 3.240567 4.126374 3.920017 5.507459 17 H 3.271887 4.242487 4.011485 2.939173 5.241846 11 12 13 14 15 11 H 0.000000 12 H 2.880507 0.000000 13 H 2.351273 1.761275 0.000000 14 B 4.566643 4.980861 4.314835 0.000000 15 H 5.058791 5.687847 5.226555 1.195931 0.000000 16 H 5.261923 5.037792 4.486541 1.204007 2.044299 17 H 4.423025 5.277174 4.216123 1.235907 2.076436 16 17 16 H 0.000000 17 H 2.043040 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097409 -1.170945 -0.319968 2 8 0 -0.708542 0.010090 -0.182115 3 6 0 0.106639 1.195370 -0.237990 4 6 0 1.523847 0.756925 0.168051 5 6 0 1.455939 -0.790881 0.274217 6 1 0 -0.406575 -1.978189 0.212955 7 1 0 0.160521 -1.440989 -1.382407 8 1 0 0.073442 1.599117 -1.257818 9 1 0 -0.345177 1.925002 0.439148 10 1 0 2.255145 1.075155 -0.579438 11 1 0 1.817220 1.206988 1.119172 12 1 0 2.269407 -1.272438 -0.275566 13 1 0 1.526676 -1.118119 1.313970 14 5 0 -2.510603 0.008510 0.289815 15 1 0 -3.000357 0.865085 -0.385960 16 1 0 -2.759468 -1.130208 -0.011879 17 1 0 -2.472486 0.202507 1.509806 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1505731 2.7407977 2.1225200 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 250.4694329961 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 2.98D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.007878 0.004310 -0.005570 Ang= 1.21 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.098816876 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000931852 0.000857717 -0.000521835 2 8 0.004182233 0.014918839 0.007030510 3 6 0.002484907 0.002542005 -0.000474120 4 6 -0.000746814 -0.001398377 -0.000164780 5 6 -0.001035661 -0.002481044 -0.001462152 6 1 0.001048363 0.000893427 0.000048969 7 1 0.000963502 -0.000827421 -0.000176566 8 1 -0.000447406 -0.000014612 0.000309065 9 1 -0.001267309 0.000004679 -0.000393348 10 1 -0.000017627 0.000205215 -0.000100612 11 1 -0.000732189 -0.000118759 0.000226732 12 1 -0.000061675 -0.000275488 0.000731174 13 1 0.001055710 0.000613140 0.000841426 14 5 -0.008563275 -0.008813205 0.012873492 15 1 0.001979638 -0.004209228 -0.003014624 16 1 0.001158274 -0.000539868 -0.001866197 17 1 0.000931181 -0.001357020 -0.013887134 ------------------------------------------------------------------- Cartesian Forces: Max 0.014918839 RMS 0.004138137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016419874 RMS 0.002635745 Search for a local minimum. Step number 15 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 DE= -5.77D-03 DEPred=-8.70D-03 R= 6.64D-01 TightC=F SS= 1.41D+00 RLast= 4.29D-01 DXNew= 5.0454D+00 1.2856D+00 Trust test= 6.64D-01 RLast= 4.29D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00172 0.00307 0.00584 0.01075 0.01425 Eigenvalues --- 0.02550 0.02997 0.04397 0.04877 0.04964 Eigenvalues --- 0.05368 0.05564 0.05622 0.05687 0.06692 Eigenvalues --- 0.07052 0.07079 0.08818 0.08960 0.09100 Eigenvalues --- 0.09289 0.10016 0.10858 0.11616 0.13928 Eigenvalues --- 0.18918 0.21186 0.22930 0.24690 0.26042 Eigenvalues --- 0.26435 0.26793 0.27145 0.28268 0.33648 Eigenvalues --- 0.33864 0.33873 0.33903 0.34366 0.34441 Eigenvalues --- 0.34442 0.34443 0.34527 0.39608 0.40210 RFO step: Lambda=-8.45408551D-03 EMin= 1.71991626D-03 Quartic linear search produced a step of -0.15377. Iteration 1 RMS(Cart)= 0.04699938 RMS(Int)= 0.03396934 Iteration 2 RMS(Cart)= 0.03615442 RMS(Int)= 0.01338351 Iteration 3 RMS(Cart)= 0.02319118 RMS(Int)= 0.00101808 Iteration 4 RMS(Cart)= 0.00002588 RMS(Int)= 0.00101771 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00101771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71451 -0.00028 0.00173 0.00170 0.00340 2.71790 R2 2.89264 0.00141 0.00061 -0.00329 -0.00265 2.88999 R3 2.06114 -0.00028 -0.00068 -0.00154 -0.00222 2.05893 R4 2.07499 -0.00012 0.00013 -0.00138 -0.00125 2.07374 R5 2.72050 -0.00061 0.00225 -0.00190 0.00037 2.72087 R6 3.52024 -0.01642 -0.01709 -0.50855 -0.52563 2.99461 R7 2.90648 0.00225 0.00022 0.00127 0.00148 2.90796 R8 2.07368 -0.00046 0.00030 -0.00282 -0.00252 2.07116 R9 2.06579 -0.00114 -0.00059 -0.00177 -0.00236 2.06343 R10 2.93461 -0.00043 -0.00138 0.00456 0.00317 2.93778 R11 2.06561 -0.00005 0.00014 -0.00064 -0.00051 2.06510 R12 2.06426 -0.00001 0.00011 -0.00079 -0.00067 2.06359 R13 2.06654 -0.00025 0.00000 -0.00038 -0.00038 2.06616 R14 2.06420 0.00032 0.00019 -0.00044 -0.00025 2.06395 R15 2.25998 0.00135 -0.00371 0.02156 0.01785 2.27783 R16 2.27524 -0.00079 0.00166 0.00029 0.00195 2.27719 R17 2.33553 -0.01318 -0.00332 -0.00393 -0.00724 2.32828 A1 1.83026 0.00063 0.00328 -0.01610 -0.01290 1.81736 A2 1.87797 -0.00123 -0.00529 0.00134 -0.00377 1.87420 A3 1.90425 0.00005 0.00516 -0.01371 -0.00859 1.89566 A4 1.98689 0.00051 -0.00109 0.01386 0.01259 1.99948 A5 1.96670 -0.00052 0.00068 -0.00054 0.00026 1.96695 A6 1.89368 0.00050 -0.00264 0.01282 0.01003 1.90371 A7 1.93424 0.00002 -0.00617 0.01565 0.00929 1.94353 A8 2.17290 0.00012 -0.00132 -0.03363 -0.03496 2.13794 A9 2.16313 -0.00015 0.00742 0.01996 0.02753 2.19066 A10 1.85127 -0.00026 0.00399 -0.01883 -0.01482 1.83644 A11 1.89850 0.00011 0.00538 -0.01495 -0.00954 1.88896 A12 1.86654 -0.00029 -0.00470 0.00079 -0.00387 1.86267 A13 1.95855 0.00005 -0.00178 0.01015 0.00827 1.96682 A14 1.99059 0.00018 -0.00072 0.01005 0.00928 1.99988 A15 1.89399 0.00018 -0.00190 0.01020 0.00813 1.90212 A16 1.83577 0.00026 -0.00143 0.00627 0.00477 1.84054 A17 1.93151 0.00000 0.00125 -0.00474 -0.00347 1.92804 A18 1.93894 0.00011 0.00091 -0.00162 -0.00068 1.93825 A19 1.94570 0.00006 -0.00104 0.00117 0.00017 1.94586 A20 1.94214 -0.00061 0.00149 -0.00628 -0.00480 1.93735 A21 1.87108 0.00018 -0.00109 0.00490 0.00380 1.87488 A22 1.83355 -0.00071 -0.00030 0.00012 -0.00017 1.83339 A23 1.93446 0.00051 -0.00073 0.00398 0.00326 1.93772 A24 1.93112 0.00016 0.00284 -0.00926 -0.00643 1.92470 A25 1.95196 0.00036 -0.00217 0.00497 0.00288 1.95485 A26 1.93996 -0.00039 0.00194 -0.00720 -0.00535 1.93461 A27 1.87387 0.00007 -0.00151 0.00691 0.00541 1.87928 A28 1.82595 -0.00993 0.00136 0.05361 0.05267 1.87862 A29 1.70851 0.00015 -0.02160 0.17624 0.15320 1.86171 A30 1.79272 -0.00620 -0.02271 -0.04245 -0.06360 1.72912 A31 2.03887 0.00273 0.02132 -0.10110 -0.08528 1.95358 A32 2.04653 0.00340 0.01794 -0.06985 -0.05135 1.99518 A33 1.98469 0.00480 -0.01818 0.05066 0.03582 2.02051 D1 0.52193 0.00026 0.00046 0.02603 0.02653 0.54846 D2 -2.45312 0.00030 0.00024 0.01067 0.01117 -2.44195 D3 2.64301 0.00057 -0.00177 0.03424 0.03243 2.67544 D4 -0.33204 0.00061 -0.00200 0.01888 0.01707 -0.31497 D5 -1.58894 0.00050 -0.00519 0.04283 0.03764 -1.55130 D6 1.71919 0.00054 -0.00542 0.02747 0.02228 1.74147 D7 -0.41262 -0.00014 -0.00086 -0.01415 -0.01486 -0.42749 D8 -2.52391 -0.00042 0.00230 -0.02235 -0.02000 -2.54391 D9 1.68252 -0.00094 0.00283 -0.02756 -0.02468 1.65784 D10 -2.46065 0.00069 0.00408 -0.01287 -0.00862 -2.46927 D11 1.71125 0.00041 0.00724 -0.02107 -0.01376 1.69750 D12 -0.36551 -0.00011 0.00777 -0.02628 -0.01844 -0.38394 D13 1.65653 0.00003 0.00797 -0.04097 -0.03293 1.62360 D14 -0.45475 -0.00025 0.01113 -0.04916 -0.03806 -0.49282 D15 -2.53152 -0.00077 0.01166 -0.05438 -0.04274 -2.57426 D16 -0.40798 0.00002 -0.00142 -0.02132 -0.02277 -0.43075 D17 1.70211 0.00000 0.00195 -0.02805 -0.02629 1.67582 D18 -2.53876 0.00011 -0.00016 -0.02335 -0.02369 -2.56244 D19 2.56818 0.00001 -0.00224 -0.01216 -0.01404 2.55415 D20 -1.60491 -0.00001 0.00113 -0.01890 -0.01756 -1.62247 D21 0.43741 0.00010 -0.00098 -0.01420 -0.01496 0.42245 D22 -2.46436 -0.00100 -0.00720 -0.00492 -0.01475 -2.47911 D23 -0.36202 -0.00111 0.00808 -0.02960 -0.01771 -0.37973 D24 1.67275 0.00236 -0.01771 0.06940 0.05039 1.72314 D25 0.86509 -0.00098 -0.00601 -0.02087 -0.02942 0.83567 D26 2.96744 -0.00109 0.00927 -0.04554 -0.03239 2.93505 D27 -1.28098 0.00239 -0.01652 0.05346 0.03572 -1.24527 D28 0.12185 -0.00010 0.00256 0.00569 0.00819 0.13003 D29 2.22536 0.00013 0.00112 0.00830 0.00937 2.23473 D30 -1.98142 0.00043 0.00115 0.01031 0.01142 -1.96999 D31 -1.94900 -0.00009 -0.00555 0.02996 0.02444 -1.92456 D32 0.15451 0.00014 -0.00699 0.03256 0.02562 0.18013 D33 2.23092 0.00043 -0.00696 0.03457 0.02768 2.25860 D34 2.17144 -0.00052 -0.00105 -0.00003 -0.00114 2.17030 D35 -2.00823 -0.00029 -0.00249 0.00257 0.00004 -2.00819 D36 0.06818 0.00000 -0.00245 0.00459 0.00210 0.07028 D37 0.17647 0.00001 -0.00146 0.00713 0.00564 0.18211 D38 2.27620 0.00038 -0.00369 0.01473 0.01106 2.28727 D39 -1.91280 0.00045 -0.00575 0.02196 0.01622 -1.89659 D40 -1.91768 -0.00018 -0.00154 0.00836 0.00680 -1.91087 D41 0.18206 0.00019 -0.00376 0.01596 0.01222 0.19429 D42 2.27624 0.00026 -0.00583 0.02319 0.01738 2.29362 D43 2.27762 -0.00003 -0.00045 0.00560 0.00511 2.28273 D44 -1.90583 0.00033 -0.00267 0.01320 0.01053 -1.89530 D45 0.18835 0.00040 -0.00474 0.02042 0.01569 0.20404 Item Value Threshold Converged? Maximum Force 0.016420 0.000450 NO RMS Force 0.002636 0.000300 NO Maximum Displacement 0.553434 0.001800 NO RMS Displacement 0.092677 0.001200 NO Predicted change in Energy=-5.879619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982499 0.676888 -0.263262 2 8 0 0.285699 1.288530 0.030230 3 6 0 1.368576 0.353300 -0.130436 4 6 0 0.735142 -1.035537 0.064197 5 6 0 -0.796636 -0.784031 0.149026 6 1 0 -1.742053 1.214328 0.303595 7 1 0 -1.186964 0.791610 -1.335299 8 1 0 1.792249 0.488120 -1.132214 9 1 0 2.123835 0.616356 0.612985 10 1 0 0.987416 -1.691314 -0.772784 11 1 0 1.104705 -1.511100 0.975096 12 1 0 -1.358534 -1.451951 -0.509456 13 1 0 -1.160160 -0.939171 1.167196 14 5 0 0.406523 2.737399 0.660616 15 1 0 1.351841 3.281326 0.147349 16 1 0 -0.627119 3.307268 0.417811 17 1 0 0.580579 2.422640 1.839021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438253 0.000000 3 C 2.376954 1.439823 0.000000 4 C 2.447431 2.367369 1.538827 0.000000 5 C 1.529316 2.341168 2.461659 1.554604 0.000000 6 H 1.089537 2.047441 3.256650 3.354951 2.216110 7 H 1.097375 2.068897 2.859126 2.998591 2.199596 8 H 2.913750 2.064370 1.096008 2.206900 3.156306 9 H 3.228124 2.042097 1.091919 2.226743 3.271925 10 H 3.122268 3.164918 2.176773 1.092805 2.203574 11 H 3.267605 3.066182 2.183533 1.092005 2.196843 12 H 2.175768 3.241141 3.292372 2.210420 1.093364 13 H 2.165506 2.888919 3.122313 2.195008 1.092194 14 B 2.651157 1.584678 2.689840 3.833895 3.756299 15 H 3.521483 2.263098 2.941221 4.361484 4.598161 16 H 2.740265 2.249169 3.606841 4.565167 4.103621 17 H 3.148088 2.155200 2.963422 3.890100 3.877570 6 7 8 9 10 6 H 0.000000 7 H 1.781232 0.000000 8 H 3.883326 3.001510 0.000000 9 H 3.924077 3.845505 1.781042 0.000000 10 H 4.129328 3.348024 2.350932 2.921839 0.000000 11 H 3.997863 3.986496 2.985021 2.386591 1.761055 12 H 2.813749 2.396877 3.752217 4.202934 2.372786 13 H 2.392063 3.042828 4.005142 3.675791 2.990204 14 B 2.657741 3.210758 3.192762 2.729515 4.691009 15 H 3.724121 3.852592 3.103746 2.813336 5.070168 16 H 2.374136 3.116946 4.025359 3.853160 5.386099 17 H 3.035157 3.982559 3.746832 2.673474 4.889955 11 12 13 14 15 11 H 0.000000 12 H 2.876619 0.000000 13 H 2.343848 1.764499 0.000000 14 B 4.316955 4.694160 4.028434 0.000000 15 H 4.869660 5.493763 5.016257 1.205374 0.000000 16 H 5.150384 4.903565 4.344877 1.205040 1.997525 17 H 4.061452 4.928282 3.844906 1.232075 2.047912 16 17 16 H 0.000000 17 H 2.064205 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029855 -1.167512 -0.324175 2 8 0 -0.746593 0.030723 -0.151166 3 6 0 0.079092 1.207269 -0.235285 4 6 0 1.493225 0.736629 0.147751 5 6 0 1.399773 -0.811459 0.254927 6 1 0 -0.488660 -1.969869 0.199711 7 1 0 0.071632 -1.406334 -1.394432 8 1 0 0.024610 1.591803 -1.260175 9 1 0 -0.353978 1.944274 0.444098 10 1 0 2.216648 1.042371 -0.612119 11 1 0 1.809561 1.176199 1.096004 12 1 0 2.200829 -1.309478 -0.298002 13 1 0 1.465782 -1.133620 1.296437 14 5 0 -2.266947 0.003002 0.294885 15 1 0 -2.841778 0.870733 -0.313013 16 1 0 -2.687528 -1.092587 0.021179 17 1 0 -2.121313 0.236146 1.495902 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1712891 3.0581354 2.3021737 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.7860855263 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 2.91D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.002075 -0.009777 0.006055 Ang= -1.34 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.100399691 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.001960762 -0.004139581 -0.002463654 2 8 -0.007031201 -0.005223084 -0.012992822 3 6 0.002470627 0.000710061 0.000090017 4 6 -0.000507532 -0.000869525 -0.000774602 5 6 -0.000652781 -0.001716382 -0.001007576 6 1 0.001383041 0.000383126 0.000194871 7 1 0.000303926 -0.000167561 0.000142019 8 1 0.000034205 -0.000052213 0.000454432 9 1 -0.001384506 0.000189208 0.000169879 10 1 0.000068800 0.000011349 -0.000008013 11 1 -0.000335457 -0.000101533 0.000073605 12 1 0.000052129 -0.000217139 0.000800585 13 1 0.000740799 0.000208714 0.000595446 14 5 0.007716377 0.006433644 0.019882172 15 1 0.002228369 -0.002492425 -0.001504277 16 1 -0.002117477 -0.003178518 -0.000141157 17 1 -0.001008557 0.010221859 -0.003510925 ------------------------------------------------------------------- Cartesian Forces: Max 0.019882172 RMS 0.004278338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017959422 RMS 0.003061134 Search for a local minimum. Step number 16 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -1.58D-03 DEPred=-5.88D-03 R= 2.69D-01 Trust test= 2.69D-01 RLast= 5.87D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00308 0.00732 0.01080 0.02579 Eigenvalues --- 0.02935 0.04288 0.04415 0.04902 0.04953 Eigenvalues --- 0.05368 0.05532 0.05655 0.05913 0.06676 Eigenvalues --- 0.07036 0.07106 0.08162 0.08943 0.09076 Eigenvalues --- 0.09270 0.09927 0.11496 0.11694 0.12152 Eigenvalues --- 0.20706 0.21187 0.22723 0.23643 0.26086 Eigenvalues --- 0.26417 0.26781 0.27122 0.28108 0.31788 Eigenvalues --- 0.33862 0.33864 0.33893 0.33903 0.34441 Eigenvalues --- 0.34442 0.34442 0.34443 0.39593 0.40182 RFO step: Lambda=-2.62943479D-03 EMin= 1.73791204D-03 Quartic linear search produced a step of -0.35846. Iteration 1 RMS(Cart)= 0.04552869 RMS(Int)= 0.00156250 Iteration 2 RMS(Cart)= 0.00160742 RMS(Int)= 0.00050748 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00050748 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71790 0.00313 -0.00122 0.00823 0.00707 2.72497 R2 2.88999 0.00141 0.00095 0.00438 0.00527 2.89526 R3 2.05893 -0.00067 0.00079 -0.00293 -0.00213 2.05679 R4 2.07374 -0.00021 0.00045 -0.00114 -0.00070 2.07304 R5 2.72087 0.00091 -0.00013 0.00410 0.00398 2.72486 R6 2.99461 0.01642 0.18842 -0.04867 0.13975 3.13436 R7 2.90796 0.00119 -0.00053 0.00749 0.00698 2.91494 R8 2.07116 -0.00041 0.00090 -0.00187 -0.00097 2.07019 R9 2.06343 -0.00080 0.00085 -0.00351 -0.00266 2.06076 R10 2.93778 -0.00052 -0.00113 -0.00268 -0.00384 2.93394 R11 2.06510 0.00002 0.00018 0.00003 0.00021 2.06531 R12 2.06359 -0.00001 0.00024 -0.00004 0.00020 2.06379 R13 2.06616 -0.00038 0.00014 -0.00113 -0.00099 2.06517 R14 2.06395 0.00028 0.00009 0.00088 0.00097 2.06492 R15 2.27783 0.00126 -0.00640 0.00533 -0.00106 2.27676 R16 2.27719 0.00034 -0.00070 0.00294 0.00224 2.27944 R17 2.32828 -0.00611 0.00260 -0.03656 -0.03396 2.29432 A1 1.81736 0.00089 0.00462 -0.00377 0.00054 1.81790 A2 1.87420 -0.00135 0.00135 -0.01094 -0.00958 1.86462 A3 1.89566 0.00006 0.00308 -0.00571 -0.00243 1.89323 A4 1.99948 0.00019 -0.00451 0.00722 0.00283 2.00231 A5 1.96695 -0.00021 -0.00009 0.00100 0.00100 1.96795 A6 1.90371 0.00035 -0.00360 0.00986 0.00622 1.90994 A7 1.94353 -0.00210 -0.00333 -0.01315 -0.01655 1.92698 A8 2.13794 0.00721 0.01253 0.02118 0.03374 2.17168 A9 2.19066 -0.00514 -0.00987 -0.00818 -0.01801 2.17265 A10 1.83644 0.00118 0.00531 0.00236 0.00753 1.84398 A11 1.88896 0.00000 0.00342 -0.00665 -0.00321 1.88575 A12 1.86267 -0.00116 0.00139 -0.00619 -0.00476 1.85791 A13 1.96682 -0.00058 -0.00296 -0.00009 -0.00298 1.96383 A14 1.99988 0.00015 -0.00333 0.00260 -0.00061 1.99926 A15 1.90212 0.00038 -0.00291 0.00662 0.00372 1.90584 A16 1.84054 0.00025 -0.00171 -0.00201 -0.00397 1.83657 A17 1.92804 0.00007 0.00124 0.00439 0.00559 1.93364 A18 1.93825 -0.00008 0.00024 -0.00081 -0.00045 1.93780 A19 1.94586 0.00002 -0.00006 0.00723 0.00726 1.95312 A20 1.93735 -0.00032 0.00172 -0.01090 -0.00915 1.92820 A21 1.87488 0.00006 -0.00136 0.00210 0.00071 1.87559 A22 1.83339 -0.00029 0.00006 -0.00692 -0.00726 1.82613 A23 1.93772 0.00034 -0.00117 0.01294 0.01197 1.94969 A24 1.92470 0.00020 0.00230 -0.00581 -0.00362 1.92108 A25 1.95485 0.00015 -0.00103 0.00914 0.00815 1.96299 A26 1.93461 -0.00039 0.00192 -0.01423 -0.01219 1.92242 A27 1.87928 0.00000 -0.00194 0.00441 0.00244 1.88172 A28 1.87862 -0.00675 -0.01888 -0.06996 -0.08875 1.78987 A29 1.86171 -0.00723 -0.05491 -0.00779 -0.06291 1.79879 A30 1.72912 0.01796 0.02280 0.08347 0.10753 1.83665 A31 1.95358 0.00370 0.03057 0.00131 0.02979 1.98337 A32 1.99518 -0.00320 0.01841 -0.00548 0.01497 2.01015 A33 2.02051 -0.00391 -0.01284 -0.00057 -0.01213 2.00838 D1 0.54846 -0.00018 -0.00951 0.03792 0.02833 0.57679 D2 -2.44195 0.00057 -0.00400 0.04010 0.03606 -2.40589 D3 2.67544 -0.00016 -0.01163 0.03893 0.02720 2.70264 D4 -0.31497 0.00060 -0.00612 0.04111 0.03494 -0.28003 D5 -1.55130 -0.00044 -0.01349 0.04157 0.02806 -1.52323 D6 1.74147 0.00032 -0.00799 0.04375 0.03580 1.77728 D7 -0.42749 -0.00038 0.00533 -0.05183 -0.04664 -0.47413 D8 -2.54391 -0.00057 0.00717 -0.06568 -0.05857 -2.60248 D9 1.65784 -0.00091 0.00885 -0.07569 -0.06695 1.59088 D10 -2.46927 0.00059 0.00309 -0.03985 -0.03681 -2.50608 D11 1.69750 0.00040 0.00493 -0.05370 -0.04874 1.64876 D12 -0.38394 0.00006 0.00661 -0.06371 -0.05712 -0.44107 D13 1.62360 0.00012 0.01180 -0.06042 -0.04872 1.57488 D14 -0.49282 -0.00006 0.01364 -0.07427 -0.06064 -0.55346 D15 -2.57426 -0.00041 0.01532 -0.08428 -0.06903 -2.64329 D16 -0.43075 0.00028 0.00816 -0.00870 -0.00048 -0.43123 D17 1.67582 0.00025 0.00942 -0.01093 -0.00153 1.67429 D18 -2.56244 0.00008 0.00849 -0.00981 -0.00128 -2.56373 D19 2.55415 0.00080 0.00503 -0.00791 -0.00281 2.55134 D20 -1.62247 0.00077 0.00629 -0.01013 -0.00386 -1.62633 D21 0.42245 0.00060 0.00536 -0.00902 -0.00361 0.41884 D22 -2.47911 0.00157 0.00529 0.03138 0.03475 -2.44436 D23 -0.37973 -0.00158 0.00635 -0.00855 -0.00072 -0.38046 D24 1.72314 -0.00059 -0.01806 0.02485 0.00708 1.73022 D25 0.83567 0.00195 0.01055 0.03377 0.04249 0.87816 D26 2.93505 -0.00121 0.01161 -0.00617 0.00701 2.94206 D27 -1.24527 -0.00022 -0.01280 0.02723 0.01482 -1.23045 D28 0.13003 0.00018 -0.00293 -0.02192 -0.02487 0.10516 D29 2.23473 0.00039 -0.00336 -0.01209 -0.01552 2.21921 D30 -1.96999 0.00046 -0.00409 -0.00715 -0.01127 -1.98126 D31 -1.92456 -0.00023 -0.00876 -0.01530 -0.02405 -1.94862 D32 0.18013 -0.00003 -0.00918 -0.00548 -0.01469 0.16544 D33 2.25860 0.00004 -0.00992 -0.00053 -0.01045 2.24815 D34 2.17030 -0.00038 0.00041 -0.02655 -0.02612 2.14418 D35 -2.00819 -0.00018 -0.00001 -0.01673 -0.01676 -2.02495 D36 0.07028 -0.00011 -0.00075 -0.01178 -0.01252 0.05776 D37 0.18211 0.00015 -0.00202 0.04489 0.04269 0.22480 D38 2.28727 0.00046 -0.00396 0.06125 0.05714 2.34440 D39 -1.89659 0.00029 -0.00581 0.06324 0.05729 -1.83930 D40 -1.91087 -0.00010 -0.00244 0.03689 0.03441 -1.87646 D41 0.19429 0.00021 -0.00438 0.05326 0.04886 0.24314 D42 2.29362 0.00004 -0.00623 0.05524 0.04901 2.34263 D43 2.28273 0.00003 -0.00183 0.03676 0.03487 2.31760 D44 -1.89530 0.00034 -0.00378 0.05312 0.04931 -1.84599 D45 0.20404 0.00017 -0.00562 0.05511 0.04946 0.25350 Item Value Threshold Converged? Maximum Force 0.017959 0.000450 NO RMS Force 0.003061 0.000300 NO Maximum Displacement 0.291655 0.001800 NO RMS Displacement 0.045383 0.001200 NO Predicted change in Energy=-3.797788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985102 0.655279 -0.290121 2 8 0 0.272515 1.283245 0.031437 3 6 0 1.357522 0.347268 -0.129414 4 6 0 0.729103 -1.051313 0.039190 5 6 0 -0.799372 -0.801239 0.147382 6 1 0 -1.756555 1.198681 0.252289 7 1 0 -1.157967 0.755572 -1.368769 8 1 0 1.789188 0.496010 -1.125232 9 1 0 2.101227 0.603852 0.625754 10 1 0 0.978159 -1.693364 -0.809461 11 1 0 1.100808 -1.541769 0.941407 12 1 0 -1.379915 -1.487257 -0.474430 13 1 0 -1.129045 -0.927074 1.181542 14 5 0 0.421928 2.784837 0.719879 15 1 0 1.362451 3.251426 0.128879 16 1 0 -0.628533 3.313532 0.451559 17 1 0 0.606187 2.576978 1.901780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441992 0.000000 3 C 2.368245 1.441931 0.000000 4 C 2.441188 2.378801 1.542519 0.000000 5 C 1.532106 2.346797 2.459243 1.552572 0.000000 6 H 1.088409 2.042805 3.250858 3.359521 2.219659 7 H 1.097007 2.070096 2.833796 2.967864 2.202490 8 H 2.901631 2.063473 1.095497 2.207684 3.162759 9 H 3.219766 2.039356 1.090509 2.228531 3.258312 10 H 3.104872 3.172577 2.184161 1.092917 2.207046 11 H 3.270275 3.081366 2.186554 1.092111 2.188503 12 H 2.186392 3.265289 3.313319 2.214004 1.092841 13 H 2.165722 2.858780 3.086352 2.184747 1.092706 14 B 2.744968 1.658630 2.745610 3.908163 3.831353 15 H 3.525130 2.251931 2.915626 4.350027 4.593247 16 H 2.782722 2.260632 3.616720 4.589673 4.129534 17 H 3.321077 2.298534 3.108353 4.080299 4.057814 6 7 8 9 10 6 H 0.000000 7 H 1.783951 0.000000 8 H 3.868282 2.968570 0.000000 9 H 3.921196 3.824067 1.781839 0.000000 10 H 4.119454 3.297446 2.356021 2.932290 0.000000 11 H 4.018641 3.964436 2.982852 2.388339 1.761693 12 H 2.807889 2.424745 3.794747 4.207314 2.390657 13 H 2.403355 3.055523 3.982770 3.617636 2.998601 14 B 2.735018 3.313070 3.242308 2.754196 4.764720 15 H 3.735932 3.850291 3.057322 2.793264 5.047684 16 H 2.405149 3.183874 4.033618 3.850233 5.407462 17 H 3.194225 4.138387 3.859109 2.785069 5.071983 11 12 13 14 15 11 H 0.000000 12 H 2.856843 0.000000 13 H 2.325459 1.766065 0.000000 14 B 4.385142 4.787881 4.049312 0.000000 15 H 4.868612 5.508146 4.977501 1.204811 0.000000 16 H 5.177308 4.946677 4.331989 1.206227 2.017918 17 H 4.258056 5.109695 3.975946 1.214103 2.042056 16 17 16 H 0.000000 17 H 2.042103 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065489 -1.166608 -0.342625 2 8 0 -0.741068 0.014933 -0.161610 3 6 0 0.078055 1.199233 -0.236702 4 6 0 1.501497 0.745759 0.147407 5 6 0 1.414994 -0.798510 0.282425 6 1 0 -0.457148 -1.983723 0.151144 7 1 0 0.138555 -1.376396 -1.416903 8 1 0 0.022727 1.585774 -1.260245 9 1 0 -0.365634 1.925355 0.445279 10 1 0 2.223982 1.048596 -0.614679 11 1 0 1.814252 1.194983 1.092440 12 1 0 2.243564 -1.308394 -0.215361 13 1 0 1.430739 -1.085598 1.336625 14 5 0 -2.331801 0.001579 0.307903 15 1 0 -2.814877 0.865311 -0.379247 16 1 0 -2.693891 -1.110488 0.012640 17 1 0 -2.314933 0.237973 1.498650 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1613340 2.9594164 2.2571295 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.1780214884 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 2.97D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.001712 0.005685 -0.003641 Ang= 0.80 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.103422535 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000149171 -0.002191650 0.000163896 2 8 -0.004554002 0.000227951 0.000257034 3 6 0.001346001 0.000721656 0.000090188 4 6 0.000048772 0.000297854 0.000385108 5 6 -0.000046661 0.000915114 -0.000115746 6 1 -0.000302581 0.000271468 -0.000160978 7 1 -0.000063436 -0.000459688 -0.000060896 8 1 0.000614135 -0.000258974 0.000247326 9 1 -0.000075292 -0.000306646 0.000099574 10 1 -0.000139201 0.000495638 -0.000310072 11 1 0.000411369 -0.000375961 -0.000304001 12 1 -0.000027603 0.000129721 0.000102463 13 1 -0.000243399 0.000424807 0.000130976 14 5 0.002249643 0.001649215 0.001198665 15 1 0.001367509 0.000630471 0.000599336 16 1 -0.000481185 -0.001300927 0.000097317 17 1 -0.000253239 -0.000870048 -0.002420189 ------------------------------------------------------------------- Cartesian Forces: Max 0.004554002 RMS 0.001006577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003070402 RMS 0.000713535 Search for a local minimum. Step number 17 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 17 DE= -3.02D-03 DEPred=-3.80D-03 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 5.0454D+00 9.9034D-01 Trust test= 7.96D-01 RLast= 3.30D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00272 0.00676 0.01058 0.02575 Eigenvalues --- 0.02993 0.04251 0.04417 0.04915 0.04970 Eigenvalues --- 0.05384 0.05527 0.05675 0.06244 0.06604 Eigenvalues --- 0.06988 0.07078 0.08961 0.09091 0.09227 Eigenvalues --- 0.09342 0.09890 0.11493 0.11721 0.13277 Eigenvalues --- 0.19808 0.21126 0.22714 0.23941 0.26046 Eigenvalues --- 0.26481 0.26767 0.27106 0.28277 0.31715 Eigenvalues --- 0.33858 0.33864 0.33892 0.33915 0.34439 Eigenvalues --- 0.34442 0.34442 0.34444 0.39595 0.40158 RFO step: Lambda=-4.58777762D-04 EMin= 1.73926493D-03 Quartic linear search produced a step of -0.00170. Iteration 1 RMS(Cart)= 0.02213179 RMS(Int)= 0.00027100 Iteration 2 RMS(Cart)= 0.00030976 RMS(Int)= 0.00008702 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72497 0.00053 -0.00001 0.00223 0.00226 2.72723 R2 2.89526 -0.00127 -0.00001 -0.00491 -0.00487 2.89039 R3 2.05679 0.00027 0.00000 0.00093 0.00094 2.05773 R4 2.07304 0.00003 0.00000 -0.00009 -0.00009 2.07295 R5 2.72486 0.00086 -0.00001 0.00271 0.00275 2.72761 R6 3.13436 0.00014 -0.00024 0.01907 0.01883 3.15319 R7 2.91494 -0.00045 -0.00001 -0.00042 -0.00049 2.91445 R8 2.07019 -0.00002 0.00000 -0.00021 -0.00021 2.06998 R9 2.06076 -0.00006 0.00000 -0.00017 -0.00016 2.06060 R10 2.93394 0.00045 0.00001 0.00042 0.00035 2.93429 R11 2.06531 -0.00008 0.00000 -0.00023 -0.00023 2.06508 R12 2.06379 0.00006 0.00000 0.00020 0.00020 2.06399 R13 2.06517 -0.00013 0.00000 -0.00042 -0.00042 2.06475 R14 2.06492 0.00015 0.00000 0.00052 0.00052 2.06544 R15 2.27676 0.00102 0.00000 0.00251 0.00252 2.27928 R16 2.27944 -0.00017 0.00000 -0.00029 -0.00029 2.27915 R17 2.29432 -0.00225 0.00006 -0.01235 -0.01229 2.28203 A1 1.81790 -0.00027 0.00000 -0.00251 -0.00265 1.81525 A2 1.86462 0.00015 0.00002 -0.00064 -0.00054 1.86408 A3 1.89323 0.00024 0.00000 0.00290 0.00292 1.89616 A4 2.00231 0.00003 0.00000 0.00062 0.00061 2.00292 A5 1.96795 -0.00008 0.00000 -0.00100 -0.00092 1.96703 A6 1.90994 -0.00005 -0.00001 0.00067 0.00064 1.91058 A7 1.92698 0.00028 0.00003 0.00169 0.00155 1.92853 A8 2.17168 0.00278 -0.00006 0.01386 0.01373 2.18541 A9 2.17265 -0.00307 0.00003 -0.01860 -0.01853 2.15412 A10 1.84398 -0.00059 -0.00001 0.00009 -0.00013 1.84384 A11 1.88575 0.00041 0.00001 0.00294 0.00305 1.88879 A12 1.85791 0.00041 0.00001 0.00255 0.00260 1.86051 A13 1.96383 -0.00001 0.00001 -0.00131 -0.00132 1.96251 A14 1.99926 -0.00003 0.00000 -0.00212 -0.00201 1.99726 A15 1.90584 -0.00015 -0.00001 -0.00148 -0.00153 1.90431 A16 1.83657 0.00022 0.00001 0.00007 -0.00027 1.83629 A17 1.93364 -0.00018 -0.00001 -0.00347 -0.00336 1.93028 A18 1.93780 -0.00014 0.00000 0.00118 0.00127 1.93907 A19 1.95312 -0.00007 -0.00001 -0.00132 -0.00127 1.95185 A20 1.92820 0.00013 0.00002 0.00345 0.00360 1.93180 A21 1.87559 0.00003 0.00000 0.00012 0.00006 1.87565 A22 1.82613 0.00033 0.00001 -0.00331 -0.00354 1.82259 A23 1.94969 -0.00029 -0.00002 -0.00115 -0.00111 1.94858 A24 1.92108 -0.00020 0.00001 -0.00113 -0.00104 1.92003 A25 1.96299 -0.00001 -0.00001 0.00045 0.00053 1.96353 A26 1.92242 0.00009 0.00002 0.00372 0.00377 1.92619 A27 1.88172 0.00009 0.00000 0.00137 0.00132 1.88304 A28 1.78987 0.00203 0.00015 0.00653 0.00667 1.79653 A29 1.79879 -0.00191 0.00011 -0.00794 -0.00792 1.79088 A30 1.83665 -0.00260 -0.00018 -0.01851 -0.01878 1.81788 A31 1.98337 0.00112 -0.00005 0.01647 0.01640 1.99977 A32 2.01015 -0.00010 -0.00003 0.00478 0.00474 2.01489 A33 2.00838 0.00091 0.00002 -0.00565 -0.00584 2.00254 D1 0.57679 0.00008 -0.00005 0.00146 0.00135 0.57814 D2 -2.40589 0.00053 -0.00006 0.02373 0.02384 -2.38204 D3 2.70264 0.00005 -0.00005 0.00059 0.00044 2.70308 D4 -0.28003 0.00049 -0.00006 0.02286 0.02293 -0.25710 D5 -1.52323 0.00020 -0.00005 0.00254 0.00242 -1.52081 D6 1.77728 0.00064 -0.00006 0.02482 0.02491 1.80219 D7 -0.47413 -0.00005 0.00008 -0.02750 -0.02736 -0.50149 D8 -2.60248 -0.00008 0.00010 -0.02531 -0.02516 -2.62764 D9 1.59088 0.00014 0.00011 -0.02553 -0.02541 1.56547 D10 -2.50608 -0.00007 0.00006 -0.02544 -0.02532 -2.53140 D11 1.64876 -0.00010 0.00008 -0.02325 -0.02312 1.62564 D12 -0.44107 0.00011 0.00010 -0.02347 -0.02338 -0.46444 D13 1.57488 0.00004 0.00008 -0.02604 -0.02593 1.54895 D14 -0.55346 0.00001 0.00010 -0.02385 -0.02373 -0.57719 D15 -2.64329 0.00023 0.00012 -0.02407 -0.02399 -2.66727 D16 -0.43123 0.00007 0.00000 0.02630 0.02630 -0.40493 D17 1.67429 -0.00005 0.00000 0.02633 0.02626 1.70054 D18 -2.56373 0.00019 0.00000 0.02739 0.02736 -2.53637 D19 2.55134 0.00026 0.00000 0.00758 0.00779 2.55913 D20 -1.62633 0.00015 0.00001 0.00762 0.00775 -1.61858 D21 0.41884 0.00039 0.00001 0.00868 0.00885 0.42769 D22 -2.44436 -0.00063 -0.00006 -0.02570 -0.02576 -2.47012 D23 -0.38046 0.00065 0.00000 -0.00818 -0.00828 -0.38873 D24 1.73022 -0.00033 -0.00001 -0.02618 -0.02611 1.70411 D25 0.87816 -0.00053 -0.00007 -0.00273 -0.00280 0.87536 D26 2.94206 0.00075 -0.00001 0.01478 0.01469 2.95674 D27 -1.23045 -0.00023 -0.00003 -0.00321 -0.00314 -1.23360 D28 0.10516 -0.00008 0.00004 -0.04167 -0.04157 0.06359 D29 2.21921 -0.00012 0.00003 -0.04511 -0.04510 2.17412 D30 -1.98126 -0.00029 0.00002 -0.04647 -0.04640 -2.02766 D31 -1.94862 -0.00020 0.00004 -0.04457 -0.04446 -1.99308 D32 0.16544 -0.00025 0.00002 -0.04802 -0.04799 0.11745 D33 2.24815 -0.00042 0.00002 -0.04937 -0.04929 2.19886 D34 2.14418 0.00003 0.00004 -0.03963 -0.03957 2.10461 D35 -2.02495 -0.00002 0.00003 -0.04307 -0.04309 -2.06804 D36 0.05776 -0.00019 0.00002 -0.04443 -0.04439 0.01337 D37 0.22480 0.00018 -0.00007 0.04236 0.04229 0.26709 D38 2.34440 0.00003 -0.00010 0.03908 0.03896 2.38337 D39 -1.83930 0.00019 -0.00010 0.04370 0.04363 -1.79566 D40 -1.87646 0.00029 -0.00006 0.04725 0.04723 -1.82923 D41 0.24314 0.00014 -0.00008 0.04396 0.04390 0.28704 D42 2.34263 0.00031 -0.00008 0.04859 0.04857 2.39120 D43 2.31760 0.00021 -0.00006 0.04564 0.04555 2.36315 D44 -1.84599 0.00006 -0.00008 0.04235 0.04223 -1.80376 D45 0.25350 0.00022 -0.00008 0.04698 0.04690 0.30040 Item Value Threshold Converged? Maximum Force 0.003070 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.075921 0.001800 NO RMS Displacement 0.022119 0.001200 NO Predicted change in Energy=-2.407863D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990192 0.647017 -0.299608 2 8 0 0.264351 1.285185 0.019217 3 6 0 1.356293 0.351766 -0.121358 4 6 0 0.727821 -1.048842 0.026587 5 6 0 -0.798479 -0.798183 0.163093 6 1 0 -1.766548 1.196431 0.230609 7 1 0 -1.159329 0.726575 -1.380526 8 1 0 1.812177 0.503710 -1.105714 9 1 0 2.083111 0.603931 0.651410 10 1 0 0.961734 -1.668896 -0.842332 11 1 0 1.114934 -1.562260 0.909471 12 1 0 -1.391691 -1.494671 -0.434254 13 1 0 -1.109057 -0.901325 1.205931 14 5 0 0.427340 2.791913 0.717369 15 1 0 1.382455 3.253520 0.143388 16 1 0 -0.622828 3.321144 0.449650 17 1 0 0.590506 2.557649 1.890738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443187 0.000000 3 C 2.371696 1.443389 0.000000 4 C 2.435962 2.379610 1.542261 0.000000 5 C 1.529526 2.343231 2.458930 1.552757 0.000000 6 H 1.088905 2.043799 3.254148 3.362254 2.218153 7 H 1.096959 2.073208 2.838018 2.948459 2.199513 8 H 2.919524 2.066867 1.095388 2.206435 3.181246 9 H 3.217372 2.042465 1.090422 2.226853 3.241595 10 H 3.077015 3.155187 2.181411 1.092795 2.206211 11 H 3.282428 3.102255 2.187317 1.092217 2.191356 12 H 2.183154 3.267371 3.325455 2.214378 1.092621 13 H 2.162901 2.841719 3.067553 2.187861 1.092982 14 B 2.764818 1.668595 2.742396 3.913933 3.833881 15 H 3.552402 2.267138 2.913923 4.353448 4.601430 16 H 2.801303 2.262186 3.613887 4.593475 4.133016 17 H 3.308586 2.286511 3.082350 4.062105 4.021896 6 7 8 9 10 6 H 0.000000 7 H 1.784722 0.000000 8 H 3.882383 2.992498 0.000000 9 H 3.917653 3.828475 1.780712 0.000000 10 H 4.099368 3.244510 2.347945 2.941852 0.000000 11 H 4.046501 3.956655 2.969066 2.386701 1.761719 12 H 2.797247 2.425563 3.835253 4.202029 2.394888 13 H 2.405021 3.056525 3.981387 3.572565 3.012096 14 B 2.756019 3.344294 3.236862 2.744666 4.755739 15 H 3.762371 3.894667 3.050634 2.787351 5.037740 16 H 2.422907 3.220118 4.035634 3.840060 5.392639 17 H 3.188204 4.137139 3.832737 2.753328 5.046896 11 12 13 14 15 11 H 0.000000 12 H 2.844879 0.000000 13 H 2.338987 1.766961 0.000000 14 B 4.412313 4.796865 4.029790 0.000000 15 H 4.883665 5.529455 4.959774 1.206143 0.000000 16 H 5.203737 4.956260 4.317131 1.206073 2.029663 17 H 4.267500 5.075036 3.914329 1.207600 2.040748 16 17 16 H 0.000000 17 H 2.032693 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079817 -1.168955 -0.349173 2 8 0 -0.739876 0.005432 -0.171105 3 6 0 0.068982 1.199575 -0.227152 4 6 0 1.499186 0.750544 0.135417 5 6 0 1.413250 -0.791290 0.297955 6 1 0 -0.443235 -1.993858 0.132143 7 1 0 0.172919 -1.372029 -1.423143 8 1 0 0.003841 1.610108 -1.240610 9 1 0 -0.372707 1.908203 0.474117 10 1 0 2.202964 1.037845 -0.649665 11 1 0 1.834709 1.218212 1.063668 12 1 0 2.251467 -1.308939 -0.174539 13 1 0 1.405120 -1.062224 1.356793 14 5 0 -2.338150 -0.000379 0.308161 15 1 0 -2.823961 0.877379 -0.361397 16 1 0 -2.697363 -1.113352 0.013425 17 1 0 -2.291405 0.217849 1.494958 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1485146 2.9563211 2.2557528 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.0765444909 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 3.03D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000243 0.000210 -0.001936 Ang= 0.22 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.103781414 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000660609 -0.000730862 0.000961991 2 8 -0.002349262 0.001103858 -0.001162273 3 6 0.000531035 0.000425913 0.000067757 4 6 -0.000311276 -0.000062293 0.000493023 5 6 0.000389250 0.000404921 -0.000157285 6 1 -0.000149432 0.000214902 -0.000291155 7 1 0.000140648 -0.000208254 -0.000117995 8 1 0.000409950 0.000073656 0.000278813 9 1 -0.000288586 0.000017934 0.000367071 10 1 -0.000430062 0.000179720 -0.000355831 11 1 0.000213317 -0.000430798 -0.000337002 12 1 -0.000026336 -0.000244465 0.000159109 13 1 0.000095854 0.000322819 0.000099129 14 5 0.000117773 -0.000187190 -0.000420602 15 1 0.000245909 0.000017301 0.000443976 16 1 0.000019155 -0.000482801 -0.000438303 17 1 0.000731456 -0.000414360 0.000409579 ------------------------------------------------------------------- Cartesian Forces: Max 0.002349262 RMS 0.000533535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001462834 RMS 0.000321468 Search for a local minimum. Step number 18 out of a maximum of 102 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 16 17 18 DE= -3.59D-04 DEPred=-2.41D-04 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 5.0454D+00 6.6428D-01 Trust test= 1.49D+00 RLast= 2.21D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00093 0.00179 0.00616 0.01048 0.02566 Eigenvalues --- 0.02997 0.04431 0.04824 0.04971 0.05388 Eigenvalues --- 0.05526 0.05672 0.05929 0.06302 0.06589 Eigenvalues --- 0.06972 0.07288 0.08902 0.09048 0.09172 Eigenvalues --- 0.09319 0.09837 0.11550 0.11757 0.13323 Eigenvalues --- 0.20197 0.21050 0.22364 0.22722 0.26040 Eigenvalues --- 0.26405 0.26786 0.27099 0.28579 0.33729 Eigenvalues --- 0.33860 0.33872 0.33902 0.34324 0.34439 Eigenvalues --- 0.34442 0.34443 0.35032 0.40136 0.40628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-6.14272669D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.27263 -1.27263 Iteration 1 RMS(Cart)= 0.10047228 RMS(Int)= 0.01628337 Iteration 2 RMS(Cart)= 0.01501271 RMS(Int)= 0.00216122 Iteration 3 RMS(Cart)= 0.00018604 RMS(Int)= 0.00215384 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00215384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72723 -0.00057 0.00287 0.00334 0.00794 2.73517 R2 2.89039 -0.00036 -0.00620 -0.00904 -0.01448 2.87591 R3 2.05773 0.00007 0.00119 0.00013 0.00132 2.05906 R4 2.07295 0.00008 -0.00011 -0.00007 -0.00018 2.07277 R5 2.72761 0.00015 0.00351 0.00796 0.01292 2.74053 R6 3.15319 -0.00086 0.02396 -0.01389 0.01007 3.16326 R7 2.91445 0.00023 -0.00062 0.00478 0.00279 2.91724 R8 2.06998 -0.00007 -0.00026 -0.00138 -0.00164 2.06834 R9 2.06060 0.00007 -0.00021 -0.00079 -0.00099 2.05960 R10 2.93429 -0.00039 0.00045 -0.00704 -0.00898 2.92531 R11 2.06508 0.00009 -0.00029 0.00040 0.00011 2.06519 R12 2.06399 0.00000 0.00025 0.00017 0.00043 2.06442 R13 2.06475 0.00008 -0.00053 -0.00024 -0.00077 2.06398 R14 2.06544 0.00004 0.00066 0.00099 0.00165 2.06708 R15 2.27928 -0.00001 0.00320 0.00442 0.00762 2.28690 R16 2.27915 -0.00013 -0.00037 0.00065 0.00028 2.27943 R17 2.28203 0.00058 -0.01564 -0.01537 -0.03101 2.25102 A1 1.81525 0.00000 -0.00337 -0.01057 -0.01822 1.79703 A2 1.86408 -0.00003 -0.00069 -0.00320 -0.00180 1.86228 A3 1.89616 0.00004 0.00372 0.00204 0.00652 1.90268 A4 2.00292 0.00011 0.00078 0.00641 0.00767 2.01060 A5 1.96703 -0.00007 -0.00118 0.00025 0.00048 1.96750 A6 1.91058 -0.00004 0.00082 0.00391 0.00409 1.91467 A7 1.92853 0.00013 0.00197 -0.00123 -0.00407 1.92446 A8 2.18541 0.00130 0.01747 0.02652 0.04163 2.22704 A9 2.15412 -0.00146 -0.02358 -0.03964 -0.06222 2.09191 A10 1.84384 -0.00018 -0.00017 0.00434 -0.00235 1.84149 A11 1.88879 0.00001 0.00388 0.00069 0.00747 1.89626 A12 1.86051 0.00009 0.00331 -0.00327 0.00150 1.86201 A13 1.96251 0.00015 -0.00168 -0.00137 -0.00267 1.95984 A14 1.99726 -0.00002 -0.00255 -0.00043 -0.00031 1.99695 A15 1.90431 -0.00005 -0.00194 0.00012 -0.00275 1.90157 A16 1.83629 -0.00013 -0.00035 -0.00765 -0.01791 1.81838 A17 1.93028 0.00014 -0.00428 -0.00089 -0.00261 1.92767 A18 1.93907 0.00007 0.00161 0.00699 0.01184 1.95091 A19 1.95185 -0.00011 -0.00162 -0.00625 -0.00583 1.94602 A20 1.93180 0.00007 0.00458 0.00678 0.01504 1.94683 A21 1.87565 -0.00004 0.00008 0.00109 -0.00049 1.87516 A22 1.82259 0.00021 -0.00451 -0.01577 -0.02809 1.79450 A23 1.94858 0.00001 -0.00141 0.00724 0.00852 1.95711 A24 1.92003 -0.00013 -0.00133 -0.00298 -0.00235 1.91769 A25 1.96353 -0.00015 0.00068 0.00296 0.00654 1.97007 A26 1.92619 -0.00001 0.00480 0.00228 0.00849 1.93468 A27 1.88304 0.00007 0.00168 0.00570 0.00598 1.88903 A28 1.79653 0.00050 0.00848 -0.00442 0.00403 1.80056 A29 1.79088 -0.00097 -0.01008 -0.01558 -0.02586 1.76501 A30 1.81788 -0.00050 -0.02389 0.01495 -0.00916 1.80872 A31 1.99977 0.00032 0.02087 0.01358 0.03444 2.03421 A32 2.01489 -0.00038 0.00604 -0.01381 -0.00784 2.00705 A33 2.00254 0.00078 -0.00743 0.00398 -0.00403 1.99852 D1 0.57814 -0.00006 0.00172 0.01379 0.01393 0.59208 D2 -2.38204 0.00034 0.03034 0.10375 0.13661 -2.24544 D3 2.70308 0.00005 0.00056 0.01424 0.01273 2.71581 D4 -0.25710 0.00045 0.02918 0.10420 0.13540 -0.12170 D5 -1.52081 0.00001 0.00308 0.01817 0.01999 -1.50081 D6 1.80219 0.00041 0.03171 0.10814 0.14267 1.94486 D7 -0.50149 -0.00008 -0.03482 -0.11866 -0.15225 -0.65374 D8 -2.62764 -0.00004 -0.03202 -0.11633 -0.14719 -2.77483 D9 1.56547 -0.00004 -0.03234 -0.12618 -0.15871 1.40676 D10 -2.53140 -0.00010 -0.03222 -0.11129 -0.14230 -2.67369 D11 1.62564 -0.00006 -0.02943 -0.10896 -0.13724 1.48840 D12 -0.46444 -0.00006 -0.02975 -0.11881 -0.14875 -0.61319 D13 1.54895 -0.00008 -0.03300 -0.12246 -0.15512 1.39384 D14 -0.57719 -0.00003 -0.03020 -0.12012 -0.15006 -0.72726 D15 -2.66727 -0.00003 -0.03052 -0.12997 -0.16158 -2.82885 D16 -0.40493 0.00013 0.03347 0.09748 0.13077 -0.27416 D17 1.70054 0.00021 0.03341 0.09862 0.13022 1.83077 D18 -2.53637 0.00021 0.03482 0.09739 0.13160 -2.40477 D19 2.55913 0.00008 0.00991 0.01753 0.03124 2.59037 D20 -1.61858 0.00016 0.00986 0.01867 0.03069 -1.58789 D21 0.42769 0.00015 0.01126 0.01744 0.03207 0.45976 D22 -2.47012 -0.00030 -0.03279 -0.04026 -0.07333 -2.54345 D23 -0.38873 -0.00014 -0.01053 -0.03313 -0.04423 -0.43296 D24 1.70411 0.00011 -0.03323 -0.02924 -0.06254 1.64157 D25 0.87536 -0.00006 -0.00356 0.05584 0.05260 0.92796 D26 2.95674 0.00010 0.01869 0.06297 0.08171 3.03845 D27 -1.23360 0.00035 -0.00400 0.06686 0.06340 -1.17020 D28 0.06359 -0.00017 -0.05291 -0.16393 -0.21547 -0.15188 D29 2.17412 -0.00030 -0.05739 -0.17649 -0.23429 1.93983 D30 -2.02766 -0.00022 -0.05904 -0.17119 -0.22892 -2.25658 D31 -1.99308 -0.00014 -0.05659 -0.16670 -0.22160 -2.21468 D32 0.11745 -0.00028 -0.06107 -0.17927 -0.24042 -0.12297 D33 2.19886 -0.00019 -0.06272 -0.17396 -0.23506 1.96380 D34 2.10461 -0.00019 -0.05035 -0.16535 -0.21533 1.88929 D35 -2.06804 -0.00032 -0.05484 -0.17791 -0.23415 -2.30219 D36 0.01337 -0.00024 -0.05649 -0.17261 -0.22879 -0.21542 D37 0.26709 0.00011 0.05382 0.17197 0.22473 0.49182 D38 2.38337 0.00017 0.04959 0.17230 0.22071 2.60407 D39 -1.79566 0.00014 0.05553 0.18317 0.23899 -1.55667 D40 -1.82923 0.00008 0.06010 0.18121 0.24179 -1.58744 D41 0.28704 0.00014 0.05587 0.18154 0.23776 0.52481 D42 2.39120 0.00012 0.06181 0.19241 0.25605 2.64724 D43 2.36315 0.00015 0.05797 0.17940 0.23610 2.59926 D44 -1.80376 0.00021 0.05374 0.17972 0.23208 -1.57168 D45 0.30040 0.00019 0.05968 0.19059 0.25036 0.55076 Item Value Threshold Converged? Maximum Force 0.001463 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.421368 0.001800 NO RMS Displacement 0.111483 0.001200 NO Predicted change in Energy=-6.006214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995407 0.616822 -0.352220 2 8 0 0.241737 1.297636 -0.034577 3 6 0 1.352263 0.365783 -0.073890 4 6 0 0.713416 -1.039248 -0.043993 5 6 0 -0.784153 -0.769097 0.239960 6 1 0 -1.797900 1.197742 0.101406 7 1 0 -1.123130 0.597326 -1.441446 8 1 0 1.924810 0.542101 -0.989901 9 1 0 1.981875 0.592818 0.786294 10 1 0 0.854587 -1.543322 -1.003317 11 1 0 1.160247 -1.671357 0.726859 12 1 0 -1.443021 -1.514218 -0.211276 13 1 0 -0.978572 -0.747245 1.316175 14 5 0 0.426815 2.783569 0.713604 15 1 0 1.412000 3.240306 0.179442 16 1 0 -0.624657 3.311063 0.446914 17 1 0 0.561687 2.503983 1.863636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447388 0.000000 3 C 2.377402 1.450228 0.000000 4 C 2.399510 2.384029 1.543739 0.000000 5 C 1.521866 2.323619 2.439411 1.548006 0.000000 6 H 1.089605 2.046605 3.262884 3.366300 2.217055 7 H 1.096862 2.081484 2.837497 2.829161 2.192976 8 H 2.989965 2.077550 1.094520 2.205194 3.251196 9 H 3.187632 2.049067 1.089896 2.227556 3.131166 10 H 2.917641 3.063509 2.180871 1.092851 2.197870 11 H 3.323706 3.199744 2.197273 1.092444 2.198144 12 H 2.182099 3.282706 3.371482 2.214453 1.092212 13 H 2.155111 2.737740 2.933241 2.190467 1.093853 14 B 2.802408 1.673925 2.705973 3.907688 3.783149 15 H 3.600131 2.278001 2.886283 4.341950 4.571877 16 H 2.834608 2.244184 3.585265 4.577842 4.088517 17 H 3.300899 2.271751 2.991808 4.026978 3.893669 6 7 8 9 10 6 H 0.000000 7 H 1.787794 0.000000 8 H 3.934386 3.081701 0.000000 9 H 3.888663 3.821505 1.777835 0.000000 10 H 3.971088 2.947151 2.344045 3.006091 0.000000 11 H 4.168160 3.881016 2.903656 2.409376 1.761628 12 H 2.752896 2.464603 4.022063 4.143026 2.430469 13 H 2.435146 3.071358 3.925561 3.292535 3.061741 14 B 2.799820 3.438928 3.189060 2.687542 4.674698 15 H 3.805472 4.004935 2.985072 2.775287 4.959106 16 H 2.441721 3.343463 4.028818 3.781275 5.277915 17 H 3.221703 4.171032 3.721527 2.613456 4.968490 11 12 13 14 15 11 H 0.000000 12 H 2.771606 0.000000 13 H 2.403294 1.771177 0.000000 14 B 4.514916 4.777307 3.847707 0.000000 15 H 4.948483 5.559614 4.786184 1.210177 0.000000 16 H 5.299883 4.938246 4.165421 1.206220 2.055363 17 H 4.368524 4.946721 3.639037 1.191189 2.025268 16 17 16 H 0.000000 17 H 2.016406 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125770 -1.167386 -0.384816 2 8 0 -0.739919 -0.019585 -0.217286 3 6 0 0.044462 1.199565 -0.177513 4 6 0 1.499073 0.746604 0.071615 5 6 0 1.377872 -0.765297 0.381110 6 1 0 -0.410097 -2.025465 0.019889 7 1 0 0.314025 -1.319923 -1.454581 8 1 0 -0.070159 1.720790 -1.133107 9 1 0 -0.377140 1.817193 0.615368 10 1 0 2.111998 0.926006 -0.815212 11 1 0 1.956524 1.290534 0.901261 12 1 0 2.254430 -1.335028 0.064914 13 1 0 1.228753 -0.932788 1.451729 14 5 0 -2.327776 -0.006571 0.312399 15 1 0 -2.822394 0.897866 -0.321537 16 1 0 -2.679097 -1.123450 0.022362 17 1 0 -2.231666 0.192880 1.482832 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1320364 2.9803433 2.2875602 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.6080597608 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 3.45D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001981 0.002057 -0.003632 Ang= 0.53 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.104640214 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000311748 0.002989905 0.005517474 2 8 0.004104233 -0.000077534 -0.006079723 3 6 -0.000417104 -0.002072752 -0.000417050 4 6 -0.000786792 0.000662335 0.002602844 5 6 0.000636043 -0.001620368 -0.002342293 6 1 0.000031214 0.000050767 -0.000327074 7 1 0.000535774 0.000112865 -0.000101056 8 1 -0.000092580 0.001188071 0.000399218 9 1 -0.000582135 -0.000063974 0.001388320 10 1 -0.001300970 -0.000027719 -0.000809472 11 1 0.000468808 -0.000039159 -0.000169074 12 1 0.000029412 -0.000954407 -0.000082486 13 1 0.000519522 0.000337927 -0.000026650 14 5 -0.003950853 -0.000449272 -0.006931304 15 1 -0.002448362 -0.000379830 0.000026160 16 1 0.001265665 0.002116726 -0.000576686 17 1 0.001676376 -0.001773581 0.007928851 ------------------------------------------------------------------- Cartesian Forces: Max 0.007928851 RMS 0.002291029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008250202 RMS 0.001207022 Search for a local minimum. Step number 19 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -8.59D-04 DEPred=-6.01D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.15D+00 DXNew= 5.0454D+00 3.4614D+00 Trust test= 1.43D+00 RLast= 1.15D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00058 0.00179 0.00706 0.01102 0.02577 Eigenvalues --- 0.03101 0.04589 0.04867 0.05000 0.05421 Eigenvalues --- 0.05544 0.05870 0.05970 0.06296 0.06487 Eigenvalues --- 0.06744 0.07130 0.08852 0.09027 0.09067 Eigenvalues --- 0.09302 0.09689 0.11443 0.11972 0.13447 Eigenvalues --- 0.20677 0.21664 0.22392 0.24277 0.26085 Eigenvalues --- 0.26426 0.26715 0.27000 0.28294 0.33802 Eigenvalues --- 0.33861 0.33872 0.33907 0.34399 0.34439 Eigenvalues --- 0.34443 0.34444 0.38474 0.40219 0.43177 RFO step: Lambda=-8.00452213D-04 EMin= 5.75260873D-04 Quartic linear search produced a step of 0.00257. Iteration 1 RMS(Cart)= 0.03795491 RMS(Int)= 0.00094146 Iteration 2 RMS(Cart)= 0.00112716 RMS(Int)= 0.00030157 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00030157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73517 -0.00212 0.00002 -0.00220 -0.00190 2.73327 R2 2.87591 0.00087 -0.00004 -0.00213 -0.00200 2.87391 R3 2.05906 -0.00014 0.00000 0.00087 0.00087 2.05993 R4 2.07277 0.00004 0.00000 0.00037 0.00037 2.07313 R5 2.74053 -0.00049 0.00003 0.00242 0.00249 2.74303 R6 3.16326 -0.00062 0.00003 0.01938 0.01940 3.18266 R7 2.91724 0.00014 0.00001 -0.00177 -0.00204 2.91520 R8 2.06834 -0.00019 0.00000 -0.00058 -0.00059 2.06775 R9 2.05960 0.00075 0.00000 0.00142 0.00142 2.06102 R10 2.92531 -0.00156 -0.00002 -0.00725 -0.00746 2.91785 R11 2.06519 0.00055 0.00000 0.00099 0.00099 2.06618 R12 2.06442 0.00010 0.00000 0.00038 0.00038 2.06480 R13 2.06398 0.00066 0.00000 0.00106 0.00106 2.06504 R14 2.06708 -0.00011 0.00000 0.00032 0.00033 2.06741 R15 2.28690 -0.00215 0.00002 -0.00033 -0.00031 2.28659 R16 2.27943 -0.00004 0.00000 -0.00240 -0.00240 2.27702 R17 2.25102 0.00825 -0.00008 0.01115 0.01107 2.26210 A1 1.79703 0.00055 -0.00005 0.00575 0.00549 1.80252 A2 1.86228 0.00003 0.00000 0.00063 0.00072 1.86300 A3 1.90268 -0.00067 0.00002 -0.00137 -0.00132 1.90135 A4 2.01060 0.00051 0.00002 0.00412 0.00415 2.01474 A5 1.96750 -0.00052 0.00000 -0.00661 -0.00653 1.96097 A6 1.91467 0.00008 0.00001 -0.00189 -0.00191 1.91277 A7 1.92446 0.00023 -0.00001 0.00593 0.00437 1.92882 A8 2.22704 -0.00325 0.00011 -0.00669 -0.00753 2.21951 A9 2.09191 0.00278 -0.00016 -0.02107 -0.02190 2.07000 A10 1.84149 -0.00005 -0.00001 0.00024 -0.00073 1.84076 A11 1.89626 -0.00097 0.00002 0.00126 0.00159 1.89785 A12 1.86201 0.00022 0.00000 -0.00272 -0.00242 1.85960 A13 1.95984 0.00103 -0.00001 0.00551 0.00569 1.96553 A14 1.99695 -0.00050 0.00000 -0.00463 -0.00437 1.99258 A15 1.90157 0.00016 -0.00001 0.00017 0.00004 1.90161 A16 1.81838 0.00018 -0.00005 -0.00436 -0.00556 1.81283 A17 1.92767 0.00019 -0.00001 -0.00071 -0.00053 1.92714 A18 1.95091 -0.00008 0.00003 0.00334 0.00378 1.95469 A19 1.94602 -0.00068 -0.00001 -0.01128 -0.01100 1.93502 A20 1.94683 0.00014 0.00004 0.01081 0.01121 1.95804 A21 1.87516 0.00023 0.00000 0.00191 0.00174 1.87690 A22 1.79450 -0.00020 -0.00007 -0.00643 -0.00709 1.78741 A23 1.95711 0.00081 0.00002 0.00454 0.00480 1.96191 A24 1.91769 -0.00036 -0.00001 -0.00202 -0.00194 1.91575 A25 1.97007 -0.00015 0.00002 -0.00110 -0.00086 1.96921 A26 1.93468 -0.00024 0.00002 0.00207 0.00220 1.93688 A27 1.88903 0.00011 0.00002 0.00259 0.00250 1.89153 A28 1.80056 -0.00101 0.00001 -0.00085 -0.00089 1.79967 A29 1.76501 0.00338 -0.00007 0.00217 0.00210 1.76711 A30 1.80872 0.00052 -0.00002 -0.02139 -0.02147 1.78725 A31 2.03421 -0.00214 0.00009 -0.00191 -0.00184 2.03237 A32 2.00705 -0.00006 -0.00002 -0.00876 -0.00892 1.99813 A33 1.99852 0.00015 -0.00001 0.02502 0.02501 2.02353 D1 0.59208 -0.00098 0.00004 -0.04775 -0.04794 0.54414 D2 -2.24544 -0.00068 0.00035 0.03682 0.03743 -2.20800 D3 2.71581 -0.00011 0.00003 -0.03992 -0.04013 2.67568 D4 -0.12170 0.00019 0.00035 0.04464 0.04524 -0.07646 D5 -1.50081 -0.00036 0.00005 -0.04253 -0.04268 -1.54350 D6 1.94486 -0.00006 0.00037 0.04203 0.04269 1.98754 D7 -0.65374 0.00074 -0.00039 -0.00829 -0.00856 -0.66230 D8 -2.77483 0.00062 -0.00038 -0.00535 -0.00563 -2.78046 D9 1.40676 0.00020 -0.00041 -0.01022 -0.01063 1.39613 D10 -2.67369 0.00011 -0.00037 -0.01468 -0.01497 -2.68866 D11 1.48840 -0.00001 -0.00035 -0.01174 -0.01203 1.47637 D12 -0.61319 -0.00044 -0.00038 -0.01661 -0.01704 -0.63023 D13 1.39384 0.00002 -0.00040 -0.00966 -0.01001 1.38382 D14 -0.72726 -0.00010 -0.00038 -0.00672 -0.00708 -0.73434 D15 -2.82885 -0.00052 -0.00041 -0.01159 -0.01208 -2.84093 D16 -0.27416 0.00062 0.00034 0.08337 0.08371 -0.19045 D17 1.83077 0.00130 0.00033 0.09064 0.09084 1.92160 D18 -2.40477 0.00111 0.00034 0.09003 0.09040 -2.31437 D19 2.59037 -0.00081 0.00008 0.00871 0.00895 2.59932 D20 -1.58789 -0.00013 0.00008 0.01599 0.01608 -1.57181 D21 0.45976 -0.00032 0.00008 0.01538 0.01565 0.47541 D22 -2.54345 0.00001 -0.00019 -0.06036 -0.06025 -2.60370 D23 -0.43296 -0.00137 -0.00011 -0.06192 -0.06178 -0.49474 D24 1.64157 0.00028 -0.00016 -0.04149 -0.04147 1.60010 D25 0.92796 0.00085 0.00013 0.02699 0.02694 0.95491 D26 3.03845 -0.00053 0.00021 0.02544 0.02542 3.06387 D27 -1.17020 0.00112 0.00016 0.04587 0.04572 -1.12447 D28 -0.15188 -0.00029 -0.00055 -0.08327 -0.08379 -0.23567 D29 1.93983 -0.00090 -0.00060 -0.09945 -0.10016 1.83967 D30 -2.25658 -0.00053 -0.00059 -0.09533 -0.09583 -2.35241 D31 -2.21468 0.00035 -0.00057 -0.08787 -0.08831 -2.30299 D32 -0.12297 -0.00025 -0.00062 -0.10406 -0.10468 -0.22766 D33 1.96380 0.00011 -0.00060 -0.09994 -0.10036 1.86345 D34 1.88929 -0.00032 -0.00055 -0.08895 -0.08956 1.79972 D35 -2.30219 -0.00093 -0.00060 -0.10514 -0.10593 -2.40813 D36 -0.21542 -0.00056 -0.00059 -0.10102 -0.10161 -0.31702 D37 0.49182 -0.00063 0.00058 0.05505 0.05547 0.54729 D38 2.60407 0.00014 0.00057 0.05590 0.05635 2.66043 D39 -1.55667 0.00001 0.00061 0.05998 0.06059 -1.49608 D40 -1.58744 -0.00062 0.00062 0.06421 0.06481 -1.52263 D41 0.52481 0.00015 0.00061 0.06506 0.06570 0.59051 D42 2.64724 0.00002 0.00066 0.06914 0.06994 2.71718 D43 2.59926 -0.00054 0.00061 0.06212 0.06254 2.66179 D44 -1.57168 0.00023 0.00060 0.06296 0.06342 -1.50825 D45 0.55076 0.00010 0.00064 0.06705 0.06766 0.61842 Item Value Threshold Converged? Maximum Force 0.008250 0.000450 NO RMS Force 0.001207 0.000300 NO Maximum Displacement 0.123454 0.001800 NO RMS Displacement 0.037953 0.001200 NO Predicted change in Energy=-4.678293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998782 0.609245 -0.351547 2 8 0 0.240045 1.301314 -0.071588 3 6 0 1.351205 0.367539 -0.052214 4 6 0 0.709887 -1.035431 -0.065492 5 6 0 -0.775800 -0.766275 0.257623 6 1 0 -1.796645 1.198053 0.101188 7 1 0 -1.144711 0.565785 -1.437984 8 1 0 1.979956 0.551106 -0.928723 9 1 0 1.925923 0.587259 0.848305 10 1 0 0.816955 -1.494432 -1.052064 11 1 0 1.175511 -1.705135 0.661530 12 1 0 -1.444614 -1.521406 -0.162640 13 1 0 -0.939955 -0.723268 1.338410 14 5 0 0.423440 2.788836 0.696625 15 1 0 1.421736 3.241324 0.183998 16 1 0 -0.616341 3.328636 0.414890 17 1 0 0.554787 2.471512 1.843351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446384 0.000000 3 C 2.381273 1.451547 0.000000 4 C 2.388794 2.383520 1.542658 0.000000 5 C 1.520810 2.327068 2.430162 1.544058 0.000000 6 H 1.090068 2.046612 3.259179 3.361389 2.219274 7 H 1.097055 2.079805 2.861688 2.808409 2.187593 8 H 3.034697 2.079611 1.094208 2.208018 3.276751 9 H 3.161333 2.048967 1.090647 2.224161 3.079004 10 H 2.865848 3.018336 2.179922 1.093375 2.186862 11 H 3.333201 3.232846 2.199154 1.092643 2.202774 12 H 2.184977 3.288482 3.375931 2.210765 1.092774 13 H 2.152906 2.734853 2.893632 2.188690 1.094027 14 B 2.805707 1.684193 2.698923 3.909974 3.777527 15 H 3.615737 2.285904 2.884339 4.342766 4.571153 16 H 2.851100 2.253906 3.585738 4.586364 4.101031 17 H 3.270962 2.266146 2.941794 3.995797 3.842949 6 7 8 9 10 6 H 0.000000 7 H 1.787129 0.000000 8 H 3.967615 3.165928 0.000000 9 H 3.845616 3.828364 1.778217 0.000000 10 H 3.925605 2.870812 2.356270 3.028968 0.000000 11 H 4.192397 3.866324 2.875180 2.419312 1.763338 12 H 2.754812 2.464307 4.075520 4.102316 2.430329 13 H 2.440514 3.067889 3.910217 3.189191 3.065255 14 B 2.795337 3.457977 3.173631 2.669720 4.643183 15 H 3.813108 4.046725 2.964293 2.782009 4.931632 16 H 2.455791 3.368332 4.032459 3.763789 5.241019 17 H 3.191561 4.157794 3.661074 2.533879 4.917405 11 12 13 14 15 11 H 0.000000 12 H 2.752828 0.000000 13 H 2.428461 1.773374 0.000000 14 B 4.556602 4.775578 3.821728 0.000000 15 H 4.975553 5.569535 4.756915 1.210012 0.000000 16 H 5.348871 4.954037 4.168398 1.204950 2.052972 17 H 4.384790 4.895406 3.563122 1.197049 2.024269 16 17 16 H 0.000000 17 H 2.036346 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132346 -1.169703 -0.376351 2 8 0 -0.739002 -0.022649 -0.245793 3 6 0 0.039034 1.199315 -0.153847 4 6 0 1.499111 0.743328 0.046260 5 6 0 1.374018 -0.754993 0.397685 6 1 0 -0.409525 -2.023582 0.030485 7 1 0 0.340926 -1.339186 -1.439976 8 1 0 -0.099770 1.774516 -1.074264 9 1 0 -0.370450 1.766034 0.683210 10 1 0 2.071327 0.880799 -0.875229 11 1 0 2.000986 1.311248 0.833317 12 1 0 2.256063 -1.332806 0.110835 13 1 0 1.204941 -0.893004 1.469721 14 5 0 -2.328378 -0.010348 0.311197 15 1 0 -2.826672 0.906848 -0.300836 16 1 0 -2.692259 -1.118305 0.008007 17 1 0 -2.188720 0.192692 1.482605 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1428537 2.9826326 2.2923899 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.7068403146 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 3.61D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001354 -0.000767 -0.000626 Ang= 0.19 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.105331871 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.001255204 0.003046101 0.004183931 2 8 0.005412907 0.001499595 -0.006786056 3 6 0.000025147 -0.002744578 0.000192304 4 6 -0.000175427 0.001030019 0.001647868 5 6 0.000127791 -0.001642773 -0.001130823 6 1 0.000114839 -0.000323926 -0.000101472 7 1 0.000496477 0.000475273 -0.000045314 8 1 -0.000420967 0.001190275 0.000386294 9 1 -0.000465016 -0.000399627 0.001225227 10 1 -0.000757526 -0.000059453 -0.000639207 11 1 0.000335706 0.000257210 -0.000059654 12 1 -0.000008857 -0.000378627 0.000063965 13 1 0.000479285 -0.000086175 0.000123007 14 5 -0.002356307 -0.003220635 -0.005047662 15 1 -0.002520586 -0.000587631 -0.000319867 16 1 0.000819513 0.001836564 0.000397710 17 1 0.000148223 0.000108388 0.005909748 ------------------------------------------------------------------- Cartesian Forces: Max 0.006786056 RMS 0.002050764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005635912 RMS 0.001109708 Search for a local minimum. Step number 20 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -6.92D-04 DEPred=-4.68D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 5.0454D+00 1.2447D+00 Trust test= 1.48D+00 RLast= 4.15D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00050 0.00178 0.00427 0.01135 0.02557 Eigenvalues --- 0.02998 0.04460 0.04873 0.05010 0.05269 Eigenvalues --- 0.05546 0.05553 0.05943 0.06444 0.06655 Eigenvalues --- 0.07016 0.07834 0.08900 0.09043 0.09255 Eigenvalues --- 0.09587 0.09683 0.11064 0.11825 0.14306 Eigenvalues --- 0.17707 0.20860 0.22117 0.24395 0.26101 Eigenvalues --- 0.26443 0.26768 0.27615 0.28174 0.32691 Eigenvalues --- 0.33846 0.33872 0.33918 0.33936 0.34426 Eigenvalues --- 0.34442 0.34448 0.34676 0.40226 0.40446 RFO step: Lambda=-1.58482581D-03 EMin= 4.98844585D-04 Quartic linear search produced a step of 1.47521. Iteration 1 RMS(Cart)= 0.06696480 RMS(Int)= 0.00428280 Iteration 2 RMS(Cart)= 0.00539011 RMS(Int)= 0.00224463 Iteration 3 RMS(Cart)= 0.00001529 RMS(Int)= 0.00224459 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00224459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73327 -0.00107 -0.00280 -0.00127 -0.00219 2.73108 R2 2.87391 0.00125 -0.00294 0.00712 0.00427 2.87819 R3 2.05993 -0.00030 0.00129 -0.00142 -0.00013 2.05980 R4 2.07313 -0.00004 0.00054 0.00008 0.00062 2.07375 R5 2.74303 0.00000 0.00368 0.00275 0.00705 2.75008 R6 3.18266 -0.00165 0.02862 -0.04145 -0.01282 3.16984 R7 2.91520 -0.00057 -0.00302 -0.01013 -0.01469 2.90051 R8 2.06775 -0.00035 -0.00087 -0.00166 -0.00253 2.06523 R9 2.06102 0.00069 0.00209 0.00333 0.00542 2.06644 R10 2.91785 -0.00051 -0.01101 -0.00360 -0.01552 2.90232 R11 2.06618 0.00052 0.00146 0.00243 0.00390 2.07008 R12 2.06480 -0.00005 0.00056 -0.00019 0.00036 2.06516 R13 2.06504 0.00024 0.00157 0.00066 0.00222 2.06727 R14 2.06741 0.00005 0.00048 0.00065 0.00114 2.06855 R15 2.28659 -0.00216 -0.00046 -0.00807 -0.00853 2.27806 R16 2.27702 0.00003 -0.00354 -0.00237 -0.00591 2.27112 R17 2.26210 0.00564 0.01634 0.02719 0.04352 2.30562 A1 1.80252 0.00001 0.00810 0.01617 0.02389 1.82641 A2 1.86300 0.00031 0.00106 0.00641 0.00718 1.87018 A3 1.90135 -0.00059 -0.00195 -0.01372 -0.01544 1.88592 A4 2.01474 0.00033 0.00612 0.00106 0.00746 2.02220 A5 1.96097 -0.00012 -0.00963 -0.00691 -0.01691 1.94406 A6 1.91277 0.00002 -0.00281 -0.00239 -0.00520 1.90756 A7 1.92882 0.00047 0.00644 0.00852 0.00213 1.93096 A8 2.21951 -0.00394 -0.01111 -0.05225 -0.06985 2.14966 A9 2.07000 0.00308 -0.03231 0.00848 -0.03411 2.03589 A10 1.84076 -0.00014 -0.00108 0.00449 -0.00050 1.84026 A11 1.89785 -0.00105 0.00235 -0.01380 -0.01066 1.88719 A12 1.85960 0.00051 -0.00356 0.00269 0.00076 1.86035 A13 1.96553 0.00114 0.00839 0.01353 0.02367 1.98919 A14 1.99258 -0.00075 -0.00644 -0.01310 -0.01943 1.97315 A15 1.90161 0.00020 0.00006 0.00501 0.00461 1.90622 A16 1.81283 0.00038 -0.00820 0.00712 -0.00679 1.80604 A17 1.92714 0.00007 -0.00079 0.00110 0.00109 1.92823 A18 1.95469 -0.00029 0.00557 -0.00982 -0.00202 1.95268 A19 1.93502 -0.00036 -0.01623 -0.00618 -0.02045 1.91457 A20 1.95804 -0.00005 0.01653 0.00336 0.02124 1.97929 A21 1.87690 0.00024 0.00257 0.00414 0.00589 1.88279 A22 1.78741 -0.00025 -0.01046 0.00588 -0.00782 1.77959 A23 1.96191 0.00040 0.00709 0.00102 0.00961 1.97152 A24 1.91575 0.00006 -0.00286 0.00053 -0.00198 1.91377 A25 1.96921 0.00012 -0.00126 0.00180 0.00154 1.97075 A26 1.93688 -0.00034 0.00324 -0.00886 -0.00479 1.93208 A27 1.89153 0.00000 0.00369 -0.00037 0.00275 1.89428 A28 1.79967 -0.00167 -0.00132 -0.00404 -0.00547 1.79420 A29 1.76711 0.00320 0.00310 0.02234 0.02535 1.79246 A30 1.78725 0.00323 -0.03167 0.02475 -0.00711 1.78015 A31 2.03237 -0.00182 -0.00272 -0.03031 -0.03304 1.99933 A32 1.99813 0.00004 -0.01316 -0.00315 -0.01664 1.98150 A33 2.02353 -0.00151 0.03690 0.00383 0.04050 2.06403 D1 0.54414 -0.00090 -0.07072 -0.07678 -0.14820 0.39594 D2 -2.20800 -0.00068 0.05522 0.02017 0.07410 -2.13391 D3 2.67568 -0.00037 -0.05920 -0.06443 -0.12355 2.55214 D4 -0.07646 -0.00015 0.06674 0.03253 0.09875 0.02229 D5 -1.54350 -0.00049 -0.06297 -0.07094 -0.13385 -1.67735 D6 1.98754 -0.00027 0.06297 0.02601 0.08844 2.07599 D7 -0.66230 0.00070 -0.01263 0.05455 0.04231 -0.61999 D8 -2.78046 0.00052 -0.00830 0.04825 0.04045 -2.74001 D9 1.39613 0.00021 -0.01569 0.04768 0.03192 1.42805 D10 -2.68866 0.00016 -0.02208 0.03582 0.01372 -2.67494 D11 1.47637 -0.00002 -0.01775 0.02952 0.01186 1.48822 D12 -0.63023 -0.00033 -0.02513 0.02894 0.00333 -0.62690 D13 1.38382 -0.00005 -0.01477 0.04448 0.02969 1.41351 D14 -0.73434 -0.00024 -0.01044 0.03818 0.02783 -0.70651 D15 -2.84093 -0.00055 -0.01783 0.03760 0.01930 -2.82163 D16 -0.19045 0.00069 0.12349 0.06609 0.18984 -0.00062 D17 1.92160 0.00140 0.13400 0.07730 0.21183 2.13343 D18 -2.31437 0.00137 0.13336 0.07759 0.21222 -2.10215 D19 2.59932 -0.00122 0.01320 -0.03688 -0.02625 2.57307 D20 -1.57181 -0.00051 0.02372 -0.02566 -0.00426 -1.57607 D21 0.47541 -0.00054 0.02308 -0.02537 -0.00387 0.47154 D22 -2.60370 0.00024 -0.08889 -0.04730 -0.13315 -2.73686 D23 -0.49474 -0.00112 -0.09113 -0.07317 -0.16151 -0.65625 D24 1.60010 -0.00042 -0.06118 -0.05195 -0.11028 1.48982 D25 0.95491 0.00115 0.03974 0.05799 0.09499 1.04989 D26 3.06387 -0.00021 0.03750 0.03212 0.06663 3.13050 D27 -1.12447 0.00048 0.06745 0.05335 0.11786 -1.00661 D28 -0.23567 -0.00053 -0.12360 -0.02958 -0.15371 -0.38938 D29 1.83967 -0.00070 -0.14775 -0.03230 -0.18084 1.65883 D30 -2.35241 -0.00054 -0.14137 -0.03281 -0.17397 -2.52639 D31 -2.30299 0.00022 -0.13028 -0.02298 -0.15336 -2.45635 D32 -0.22766 0.00005 -0.15443 -0.02570 -0.18048 -0.40814 D33 1.86345 0.00020 -0.14805 -0.02621 -0.17362 1.68983 D34 1.79972 -0.00040 -0.13212 -0.03042 -0.16331 1.63641 D35 -2.40813 -0.00057 -0.15627 -0.03314 -0.19044 -2.59856 D36 -0.31702 -0.00041 -0.14989 -0.03365 -0.18357 -0.50060 D37 0.54729 -0.00019 0.08183 -0.01590 0.06498 0.61227 D38 2.66043 0.00018 0.08313 -0.01009 0.07239 2.73282 D39 -1.49608 0.00002 0.08939 -0.01578 0.07354 -1.42254 D40 -1.52263 -0.00032 0.09561 -0.01822 0.07715 -1.44548 D41 0.59051 0.00006 0.09692 -0.01241 0.08456 0.67507 D42 2.71718 -0.00010 0.10317 -0.01810 0.08571 2.80289 D43 2.66179 -0.00034 0.09225 -0.02149 0.06967 2.73147 D44 -1.50825 0.00004 0.09356 -0.01568 0.07708 -1.43117 D45 0.61842 -0.00012 0.09982 -0.02137 0.07823 0.69665 Item Value Threshold Converged? Maximum Force 0.005636 0.000450 NO RMS Force 0.001110 0.000300 NO Maximum Displacement 0.221604 0.001800 NO RMS Displacement 0.067639 0.001200 NO Predicted change in Energy=-1.467446D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995884 0.615455 -0.334690 2 8 0 0.260374 1.311329 -0.172658 3 6 0 1.355175 0.364675 -0.020694 4 6 0 0.707375 -1.024761 -0.096189 5 6 0 -0.757579 -0.757628 0.279801 6 1 0 -1.764104 1.223401 0.143152 7 1 0 -1.207818 0.541821 -1.408890 8 1 0 2.084287 0.558217 -0.811455 9 1 0 1.813905 0.571069 0.950256 10 1 0 0.760732 -1.417529 -1.117398 11 1 0 1.201561 -1.740985 0.564939 12 1 0 -1.441524 -1.520893 -0.102785 13 1 0 -0.873703 -0.699685 1.366710 14 5 0 0.404123 2.766153 0.649849 15 1 0 1.411785 3.237239 0.185171 16 1 0 -0.604457 3.343563 0.343675 17 1 0 0.528349 2.393221 1.804876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445226 0.000000 3 C 2.385154 1.455279 0.000000 4 C 2.376611 2.379700 1.534886 0.000000 5 C 1.523071 2.349793 2.411138 1.535844 0.000000 6 H 1.089997 2.050848 3.239469 3.349586 2.226262 7 H 1.097380 2.067850 2.920172 2.800951 2.177834 8 H 3.117376 2.074102 1.092871 2.216599 3.316397 9 H 3.089979 2.054843 1.093515 2.205931 2.971106 10 H 2.798455 2.930795 2.175402 1.095437 2.166310 11 H 3.345281 3.278186 2.190974 1.092835 2.210548 12 H 2.194620 3.304970 3.373964 2.205438 1.093951 13 H 2.153899 2.774880 2.832957 2.178430 1.094629 14 B 2.748606 1.677406 2.668562 3.875508 3.728742 15 H 3.597343 2.272205 2.880488 4.328972 4.546873 16 H 2.838303 2.268150 3.584229 4.582208 4.104545 17 H 3.171984 2.270009 2.851552 3.915189 3.729251 6 7 8 9 10 6 H 0.000000 7 H 1.784051 0.000000 8 H 4.020431 3.345917 0.000000 9 H 3.725467 3.833698 1.782386 0.000000 10 H 3.865009 2.792706 2.397702 3.055960 0.000000 11 H 4.214340 3.861647 2.821347 2.422608 1.768959 12 H 2.774112 2.452615 4.154065 4.010364 2.426943 13 H 2.447073 3.058909 3.882838 3.001914 3.058998 14 B 2.708881 3.432843 3.135816 2.626046 4.555604 15 H 3.760795 4.082723 2.936440 2.802769 4.877235 16 H 2.424886 3.359357 4.040027 3.728691 5.163958 17 H 3.063519 4.095150 3.554346 2.388151 4.807859 11 12 13 14 15 11 H 0.000000 12 H 2.734994 0.000000 13 H 2.456392 1.776576 0.000000 14 B 4.577926 4.727752 3.762813 0.000000 15 H 4.997113 5.555548 4.703069 1.205500 0.000000 16 H 5.400304 4.956101 4.179347 1.201824 2.025256 17 H 4.368332 4.779107 3.424005 1.220081 2.028859 16 17 16 H 0.000000 17 H 2.078824 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108628 -1.170951 -0.348372 2 8 0 -0.742382 -0.003152 -0.321814 3 6 0 0.045972 1.201190 -0.107580 4 6 0 1.499962 0.722875 0.006442 5 6 0 1.360876 -0.752248 0.410776 6 1 0 -0.459388 -1.992645 0.087828 7 1 0 0.335068 -1.403006 -1.396761 8 1 0 -0.134052 1.879015 -0.945740 9 1 0 -0.327500 1.659292 0.812440 10 1 0 2.003971 0.793881 -0.963566 11 1 0 2.069346 1.318030 0.724690 12 1 0 2.238640 -1.350294 0.148862 13 1 0 1.186347 -0.843504 1.487542 14 5 0 -2.292426 -0.011625 0.319265 15 1 0 -2.817589 0.918607 -0.239396 16 1 0 -2.708136 -1.090495 -0.008766 17 1 0 -2.078150 0.189265 1.503464 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1514624 3.0254369 2.3263865 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.4163394996 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 3.86D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000238 -0.003856 0.003869 Ang= 0.63 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.106974093 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.005681689 -0.000565319 -0.001299698 2 8 0.004917441 0.002944934 -0.004710580 3 6 0.001674489 -0.001895894 0.002600569 4 6 0.001461732 0.000151806 -0.002948548 5 6 -0.000413688 0.000683137 0.003390740 6 1 0.000359910 -0.000808658 0.000794926 7 1 0.000087403 0.001088895 0.000247437 8 1 -0.000469618 0.000272319 0.000209250 9 1 -0.000424329 -0.000280796 -0.000239974 10 1 0.000814451 -0.000166277 0.000182201 11 1 -0.000309778 0.000240710 0.000066901 12 1 0.000054053 0.001170106 0.000133776 13 1 -0.000148661 -0.000710409 0.000244295 14 5 0.002801420 -0.005664719 0.002309400 15 1 0.000107825 -0.000294469 -0.000549042 16 1 -0.001568784 0.000118452 0.001892934 17 1 -0.003262175 0.003716183 -0.002324587 ------------------------------------------------------------------- Cartesian Forces: Max 0.005681689 RMS 0.002044848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004787582 RMS 0.001092444 Search for a local minimum. Step number 21 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -1.64D-03 DEPred=-1.47D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.95D-01 DXNew= 5.0454D+00 2.3863D+00 Trust test= 1.12D+00 RLast= 7.95D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.00175 0.00452 0.01246 0.02533 Eigenvalues --- 0.02935 0.04598 0.04834 0.05067 0.05242 Eigenvalues --- 0.05560 0.05851 0.05897 0.06374 0.06603 Eigenvalues --- 0.06950 0.07670 0.08980 0.09025 0.09182 Eigenvalues --- 0.09298 0.09562 0.11266 0.11899 0.15071 Eigenvalues --- 0.15633 0.21068 0.21528 0.23793 0.26064 Eigenvalues --- 0.26464 0.26771 0.27014 0.27955 0.33790 Eigenvalues --- 0.33854 0.33871 0.33912 0.34207 0.34431 Eigenvalues --- 0.34442 0.34447 0.36158 0.40411 0.43671 RFO step: Lambda=-1.02183473D-03 EMin= 6.49538051D-04 Quartic linear search produced a step of 0.35007. Iteration 1 RMS(Cart)= 0.06712289 RMS(Int)= 0.00322399 Iteration 2 RMS(Cart)= 0.00378812 RMS(Int)= 0.00172046 Iteration 3 RMS(Cart)= 0.00000966 RMS(Int)= 0.00172045 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00172045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73108 0.00282 -0.00077 0.00819 0.00907 2.74015 R2 2.87819 0.00057 0.00150 0.00033 0.00179 2.87997 R3 2.05980 -0.00036 -0.00005 -0.00080 -0.00085 2.05895 R4 2.07375 -0.00033 0.00022 -0.00071 -0.00050 2.07325 R5 2.75008 0.00128 0.00247 0.00686 0.01007 2.76015 R6 3.16984 -0.00136 -0.00449 -0.01942 -0.02391 3.14593 R7 2.90051 -0.00066 -0.00514 -0.00427 -0.01076 2.88976 R8 2.06523 -0.00042 -0.00088 -0.00140 -0.00229 2.06294 R9 2.06644 -0.00045 0.00190 -0.00074 0.00116 2.06760 R10 2.90232 0.00267 -0.00543 0.00035 -0.00597 2.89635 R11 2.07008 -0.00007 0.00136 0.00056 0.00192 2.07200 R12 2.06516 -0.00026 0.00013 -0.00026 -0.00013 2.06503 R13 2.06727 -0.00090 0.00078 -0.00143 -0.00065 2.06662 R14 2.06855 0.00023 0.00040 0.00070 0.00110 2.06965 R15 2.27806 0.00019 -0.00299 0.00048 -0.00251 2.27556 R16 2.27112 0.00089 -0.00207 0.00240 0.00033 2.27145 R17 2.30562 -0.00367 0.01524 -0.00351 0.01172 2.31734 A1 1.82641 -0.00155 0.00836 -0.00239 0.00611 1.83253 A2 1.87018 0.00077 0.00251 -0.00016 0.00218 1.87236 A3 1.88592 0.00007 -0.00540 -0.00252 -0.00795 1.87797 A4 2.02220 -0.00022 0.00261 -0.00290 -0.00016 2.02204 A5 1.94406 0.00101 -0.00592 0.00524 -0.00098 1.94309 A6 1.90756 -0.00012 -0.00182 0.00217 0.00039 1.90796 A7 1.93096 0.00090 0.00075 -0.00248 -0.01104 1.91992 A8 2.14966 -0.00294 -0.02445 -0.03181 -0.06101 2.08865 A9 2.03589 0.00149 -0.01194 -0.01016 -0.03069 2.00520 A10 1.84026 -0.00028 -0.00018 -0.00379 -0.00658 1.83368 A11 1.88719 -0.00032 -0.00373 -0.00498 -0.00822 1.87896 A12 1.86035 0.00032 0.00026 0.00098 0.00245 1.86280 A13 1.98919 0.00040 0.00829 0.00400 0.01356 2.00275 A14 1.97315 -0.00022 -0.00680 0.00019 -0.00669 1.96646 A15 1.90622 0.00008 0.00161 0.00281 0.00409 1.91031 A16 1.80604 -0.00013 -0.00238 -0.01283 -0.01965 1.78639 A17 1.92823 0.00017 0.00038 0.00550 0.00650 1.93473 A18 1.95268 -0.00024 -0.00071 -0.00030 0.00091 1.95359 A19 1.91457 0.00084 -0.00716 0.00679 0.00128 1.91585 A20 1.97929 -0.00048 0.00744 -0.00015 0.00819 1.98747 A21 1.88279 -0.00013 0.00206 0.00111 0.00240 1.88520 A22 1.77959 0.00053 -0.00274 -0.00523 -0.01023 1.76935 A23 1.97152 -0.00120 0.00336 -0.00471 -0.00016 1.97135 A24 1.91377 0.00079 -0.00069 0.00579 0.00522 1.91899 A25 1.97075 0.00027 0.00054 0.00202 0.00326 1.97401 A26 1.93208 -0.00030 -0.00168 0.00219 0.00110 1.93318 A27 1.89428 -0.00006 0.00096 0.00001 0.00057 1.89485 A28 1.79420 -0.00103 -0.00192 -0.00233 -0.00426 1.78994 A29 1.79246 0.00040 0.00887 -0.00175 0.00705 1.79952 A30 1.78015 0.00479 -0.00249 0.01454 0.01197 1.79211 A31 1.99933 0.00044 -0.01157 0.00212 -0.00944 1.98988 A32 1.98150 0.00039 -0.00582 0.00498 -0.00089 1.98060 A33 2.06403 -0.00379 0.01418 -0.01445 -0.00045 2.06358 D1 0.39594 -0.00029 -0.05188 -0.03963 -0.09129 0.30465 D2 -2.13391 -0.00011 0.02594 0.03518 0.05980 -2.07411 D3 2.55214 -0.00099 -0.04325 -0.04440 -0.08698 2.46515 D4 0.02229 -0.00081 0.03457 0.03041 0.06411 0.08640 D5 -1.67735 -0.00069 -0.04686 -0.04324 -0.08949 -1.76685 D6 2.07599 -0.00050 0.03096 0.03157 0.06160 2.13758 D7 -0.61999 -0.00005 0.01481 -0.01190 0.00324 -0.61675 D8 -2.74001 -0.00010 0.01416 -0.00866 0.00579 -2.73422 D9 1.42805 0.00022 0.01117 -0.00962 0.00144 1.42949 D10 -2.67494 0.00017 0.00480 -0.00847 -0.00359 -2.67853 D11 1.48822 0.00012 0.00415 -0.00523 -0.00104 1.48719 D12 -0.62690 0.00044 0.00116 -0.00619 -0.00539 -0.63230 D13 1.41351 -0.00036 0.01039 -0.01368 -0.00315 1.41036 D14 -0.70651 -0.00041 0.00974 -0.01044 -0.00060 -0.70710 D15 -2.82163 -0.00009 0.00676 -0.01140 -0.00495 -2.82658 D16 -0.00062 0.00080 0.06646 0.07340 0.13972 0.13911 D17 2.13343 0.00094 0.07415 0.07334 0.14766 2.28109 D18 -2.10215 0.00104 0.07429 0.07462 0.14955 -1.95260 D19 2.57307 -0.00107 -0.00919 -0.00465 -0.01565 2.55741 D20 -1.57607 -0.00093 -0.00149 -0.00471 -0.00772 -1.58378 D21 0.47154 -0.00083 -0.00135 -0.00343 -0.00583 0.46571 D22 -2.73686 -0.00001 -0.04661 -0.12458 -0.16896 -2.90582 D23 -0.65625 0.00023 -0.05654 -0.12383 -0.17825 -0.83449 D24 1.48982 -0.00183 -0.03860 -0.13452 -0.17086 1.31896 D25 1.04989 0.00050 0.03325 -0.04746 -0.01639 1.03350 D26 3.13050 0.00074 0.02333 -0.04671 -0.02568 3.10483 D27 -1.00661 -0.00132 0.04126 -0.05740 -0.01829 -1.02490 D28 -0.38938 -0.00085 -0.05381 -0.07646 -0.13084 -0.52022 D29 1.65883 0.00015 -0.06331 -0.07300 -0.13707 1.52176 D30 -2.52639 -0.00006 -0.06090 -0.06805 -0.12893 -2.65532 D31 -2.45635 -0.00049 -0.05369 -0.07008 -0.12388 -2.58023 D32 -0.40814 0.00050 -0.06318 -0.06663 -0.13011 -0.53825 D33 1.68983 0.00029 -0.06078 -0.06168 -0.12197 1.56786 D34 1.63641 -0.00075 -0.05717 -0.07749 -0.13527 1.50114 D35 -2.59856 0.00025 -0.06667 -0.07403 -0.14150 -2.74006 D36 -0.50060 0.00004 -0.06426 -0.06908 -0.13336 -0.63395 D37 0.61227 0.00130 0.02275 0.05461 0.07644 0.68871 D38 2.73282 0.00033 0.02534 0.04672 0.07149 2.80432 D39 -1.42254 0.00023 0.02574 0.04977 0.07537 -1.34717 D40 -1.44548 0.00078 0.02701 0.05195 0.07872 -1.36677 D41 0.67507 -0.00019 0.02960 0.04405 0.07378 0.74884 D42 2.80289 -0.00029 0.03000 0.04711 0.07765 2.88054 D43 2.73147 0.00066 0.02439 0.04577 0.06913 2.80059 D44 -1.43117 -0.00030 0.02698 0.03788 0.06419 -1.36698 D45 0.69665 -0.00041 0.02739 0.04093 0.06806 0.76471 Item Value Threshold Converged? Maximum Force 0.004788 0.000450 NO RMS Force 0.001092 0.000300 NO Maximum Displacement 0.257052 0.001800 NO RMS Displacement 0.067717 0.001200 NO Predicted change in Energy=-7.927617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.992713 0.618283 -0.320619 2 8 0 0.275894 1.316752 -0.247505 3 6 0 1.357371 0.364681 -0.008037 4 6 0 0.708583 -1.014130 -0.136050 5 6 0 -0.730981 -0.742218 0.314329 6 1 0 -1.734236 1.240988 0.178879 7 1 0 -1.256490 0.519704 -1.380983 8 1 0 2.145108 0.568455 -0.735822 9 1 0 1.733112 0.561941 1.000441 10 1 0 0.713256 -1.352346 -1.179026 11 1 0 1.225601 -1.765922 0.465316 12 1 0 -1.436261 -1.509862 -0.016241 13 1 0 -0.788063 -0.662708 1.405160 14 5 0 0.387018 2.735250 0.616740 15 1 0 1.446342 3.179553 0.255541 16 1 0 -0.563267 3.363339 0.232995 17 1 0 0.392323 2.342902 1.778552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450023 0.000000 3 C 2.384306 1.460608 0.000000 4 C 2.365005 2.373321 1.529194 0.000000 5 C 1.524017 2.359833 2.385447 1.532684 0.000000 6 H 1.089548 2.056251 3.218833 3.339476 2.226651 7 H 1.097118 2.065976 2.956566 2.786398 2.177771 8 H 3.165564 2.071801 1.091662 2.219890 3.330551 9 H 3.029603 2.061696 1.094129 2.196650 2.871120 10 H 2.744189 2.860611 2.175841 1.096454 2.165222 11 H 3.350081 3.303473 2.186526 1.092767 2.213364 12 H 2.195082 3.312809 3.364277 2.204645 1.093606 13 H 2.158966 2.789546 2.766864 2.176872 1.095213 14 B 2.695153 1.664754 2.636575 3.837701 3.665264 15 H 3.583441 2.256775 2.828585 4.276051 4.486031 16 H 2.833062 2.263535 3.569159 4.573405 4.109786 17 H 3.049451 2.274082 2.834885 3.877549 3.594958 6 7 8 9 10 6 H 0.000000 7 H 1.783721 0.000000 8 H 4.042065 3.462582 0.000000 9 H 3.627474 3.822392 1.784487 0.000000 10 H 3.815692 2.724932 2.436413 3.074846 0.000000 11 H 4.228970 3.846255 2.781644 2.441899 1.771272 12 H 2.773813 2.452340 4.202785 3.920578 2.448939 13 H 2.454194 3.062697 3.834457 2.831940 3.067177 14 B 2.631400 3.405974 3.100855 2.585047 4.476567 15 H 3.725585 4.130170 2.879046 2.736604 4.809730 16 H 2.424556 3.342416 4.010645 3.702723 5.085371 17 H 2.880178 4.003161 3.541609 2.361143 4.743957 11 12 13 14 15 11 H 0.000000 12 H 2.717163 0.000000 13 H 2.480973 1.777135 0.000000 14 B 4.581124 4.663260 3.680835 0.000000 15 H 4.954841 5.511250 4.590986 1.204174 0.000000 16 H 5.437218 4.957048 4.199233 1.201997 2.018121 17 H 4.393333 4.626964 3.250604 1.226285 2.032364 16 17 16 H 0.000000 17 H 2.084032 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086138 -1.168128 -0.340342 2 8 0 -0.743836 0.020267 -0.378113 3 6 0 0.058797 1.200338 -0.067325 4 6 0 1.503092 0.699447 -0.027853 5 6 0 1.333887 -0.753371 0.430194 6 1 0 -0.507585 -1.963343 0.109372 7 1 0 0.327767 -1.437054 -1.376180 8 1 0 -0.144082 1.950165 -0.834348 9 1 0 -0.286263 1.569278 0.903209 10 1 0 1.951858 0.723117 -1.027983 11 1 0 2.126377 1.302922 0.636582 12 1 0 2.202223 -1.378513 0.203997 13 1 0 1.141007 -0.800939 1.507239 14 5 0 -2.252761 -0.005723 0.324652 15 1 0 -2.761944 0.994537 -0.111523 16 1 0 -2.732841 -1.023330 -0.098190 17 1 0 -1.993501 0.059923 1.521418 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1484584 3.0762606 2.3719210 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.2548619257 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 4.06D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.004475 -0.002208 0.005695 Ang= -0.87 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.107907299 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.007303067 -0.001480004 -0.001339715 2 8 0.004634776 0.001524829 -0.002542185 3 6 0.002278660 -0.001380578 0.000912845 4 6 0.002100478 0.000149897 -0.001583277 5 6 -0.001166274 0.000448620 0.001959192 6 1 0.000346102 -0.000667781 0.001029400 7 1 0.000208021 0.001070565 0.000553703 8 1 -0.000339644 0.000206211 -0.000060797 9 1 -0.000127818 -0.000597848 -0.000464339 10 1 0.001043205 0.000170638 0.000513047 11 1 -0.000231306 0.000216382 0.000407567 12 1 -0.000284045 0.001159874 -0.000064337 13 1 -0.000024414 -0.000574118 -0.000130979 14 5 0.002959951 -0.004201771 0.003552842 15 1 0.001053363 0.000028419 -0.000152987 16 1 -0.002024143 -0.000085472 0.002032955 17 1 -0.003123844 0.004012137 -0.004622934 ------------------------------------------------------------------- Cartesian Forces: Max 0.007303067 RMS 0.002033039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005681267 RMS 0.001171031 Search for a local minimum. Step number 22 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -9.33D-04 DEPred=-7.93D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 6.33D-01 DXNew= 5.0454D+00 1.9002D+00 Trust test= 1.18D+00 RLast= 6.33D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.00245 0.00422 0.01325 0.02542 Eigenvalues --- 0.02768 0.04680 0.04830 0.05081 0.05131 Eigenvalues --- 0.05419 0.05597 0.05951 0.06375 0.06496 Eigenvalues --- 0.06648 0.06974 0.08687 0.09025 0.09128 Eigenvalues --- 0.09226 0.09432 0.11121 0.11741 0.14194 Eigenvalues --- 0.14873 0.20761 0.21031 0.22375 0.26044 Eigenvalues --- 0.26322 0.26389 0.26742 0.27780 0.33582 Eigenvalues --- 0.33853 0.33868 0.33882 0.33984 0.34440 Eigenvalues --- 0.34442 0.34478 0.34683 0.40246 0.40803 RFO step: Lambda=-1.30091347D-03 EMin= 1.06794860D-03 Quartic linear search produced a step of 0.26611. Iteration 1 RMS(Cart)= 0.06579582 RMS(Int)= 0.00395567 Iteration 2 RMS(Cart)= 0.00426720 RMS(Int)= 0.00076657 Iteration 3 RMS(Cart)= 0.00001482 RMS(Int)= 0.00076652 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74015 0.00453 0.00241 0.01453 0.01735 2.75750 R2 2.87997 0.00016 0.00048 0.00504 0.00522 2.88519 R3 2.05895 -0.00014 -0.00023 -0.00147 -0.00169 2.05726 R4 2.07325 -0.00068 -0.00013 -0.00253 -0.00267 2.07059 R5 2.76015 0.00173 0.00268 0.00635 0.00942 2.76957 R6 3.14593 0.00013 -0.00636 -0.02799 -0.03435 3.11158 R7 2.88976 -0.00073 -0.00286 -0.00593 -0.00911 2.88065 R8 2.06294 -0.00017 -0.00061 -0.00081 -0.00141 2.06153 R9 2.06760 -0.00058 0.00031 -0.00118 -0.00087 2.06674 R10 2.89635 0.00332 -0.00159 0.01090 0.00916 2.90551 R11 2.07200 -0.00054 0.00051 -0.00070 -0.00019 2.07181 R12 2.06503 -0.00003 -0.00003 -0.00003 -0.00006 2.06497 R13 2.06662 -0.00061 -0.00017 -0.00115 -0.00132 2.06529 R14 2.06965 -0.00017 0.00029 -0.00113 -0.00083 2.06882 R15 2.27556 0.00099 -0.00067 -0.00244 -0.00311 2.27245 R16 2.27145 0.00091 0.00009 0.00494 0.00503 2.27647 R17 2.31734 -0.00568 0.00312 0.00055 0.00367 2.32102 A1 1.83253 -0.00156 0.00163 0.00518 0.00638 1.83891 A2 1.87236 0.00093 0.00058 0.00226 0.00295 1.87531 A3 1.87797 -0.00010 -0.00212 -0.01184 -0.01378 1.86419 A4 2.02204 -0.00019 -0.00004 -0.00899 -0.00866 2.01338 A5 1.94309 0.00092 -0.00026 0.00897 0.00857 1.95165 A6 1.90796 -0.00006 0.00011 0.00352 0.00357 1.91153 A7 1.91992 0.00076 -0.00294 0.00378 -0.00291 1.91701 A8 2.08865 -0.00210 -0.01624 -0.06238 -0.07949 2.00916 A9 2.00520 0.00102 -0.00817 0.01764 0.00508 2.01028 A10 1.83368 -0.00035 -0.00175 0.00594 0.00356 1.83723 A11 1.87896 0.00008 -0.00219 -0.01529 -0.01749 1.86147 A12 1.86280 0.00023 0.00065 0.00322 0.00434 1.86714 A13 2.00275 0.00033 0.00361 0.00710 0.01127 2.01402 A14 1.96646 -0.00035 -0.00178 -0.00517 -0.00722 1.95924 A15 1.91031 0.00006 0.00109 0.00333 0.00433 1.91464 A16 1.78639 0.00038 -0.00523 0.00438 -0.00230 1.78409 A17 1.93473 -0.00028 0.00173 0.00354 0.00538 1.94010 A18 1.95359 -0.00029 0.00024 -0.00701 -0.00616 1.94743 A19 1.91585 0.00048 0.00034 0.01392 0.01489 1.93074 A20 1.98747 -0.00032 0.00218 -0.01286 -0.01056 1.97691 A21 1.88520 0.00005 0.00064 -0.00112 -0.00068 1.88452 A22 1.76935 0.00069 -0.00272 0.01701 0.01322 1.78257 A23 1.97135 -0.00127 -0.00004 -0.01277 -0.01230 1.95905 A24 1.91899 0.00057 0.00139 0.00550 0.00698 1.92597 A25 1.97401 0.00059 0.00087 0.00408 0.00526 1.97927 A26 1.93318 -0.00061 0.00029 -0.00809 -0.00753 1.92566 A27 1.89485 0.00004 0.00015 -0.00470 -0.00474 1.89012 A28 1.78994 -0.00007 -0.00113 0.00052 -0.00073 1.78921 A29 1.79952 0.00032 0.00188 0.01220 0.01400 1.81351 A30 1.79211 0.00352 0.00319 0.02353 0.02657 1.81869 A31 1.98988 0.00082 -0.00251 -0.00528 -0.00785 1.98203 A32 1.98060 0.00032 -0.00024 0.01952 0.01903 1.99964 A33 2.06358 -0.00383 -0.00012 -0.04006 -0.04033 2.02325 D1 0.30465 -0.00025 -0.02429 -0.06184 -0.08570 0.21894 D2 -2.07411 -0.00046 0.01591 -0.02471 -0.01014 -2.08425 D3 2.46515 -0.00084 -0.02315 -0.06832 -0.09076 2.37439 D4 0.08640 -0.00104 0.01706 -0.03119 -0.01521 0.07119 D5 -1.76685 -0.00047 -0.02382 -0.06914 -0.09216 -1.85901 D6 2.13758 -0.00067 0.01639 -0.03202 -0.01661 2.12098 D7 -0.61675 0.00053 0.00086 0.06005 0.06089 -0.55586 D8 -2.73422 0.00002 0.00154 0.05097 0.05261 -2.68161 D9 1.42949 0.00042 0.00038 0.06180 0.06210 1.49158 D10 -2.67853 0.00055 -0.00096 0.05870 0.05771 -2.62082 D11 1.48719 0.00004 -0.00028 0.04962 0.04943 1.53662 D12 -0.63230 0.00044 -0.00143 0.06045 0.05892 -0.57338 D13 1.41036 -0.00002 -0.00084 0.05341 0.05247 1.46283 D14 -0.70710 -0.00053 -0.00016 0.04433 0.04419 -0.66291 D15 -2.82658 -0.00013 -0.00132 0.05516 0.05367 -2.77291 D16 0.13911 0.00040 0.03718 0.03830 0.07561 0.21471 D17 2.28109 0.00064 0.03929 0.04189 0.08158 2.36268 D18 -1.95260 0.00087 0.03980 0.03972 0.08003 -1.87257 D19 2.55741 -0.00088 -0.00417 -0.03459 -0.04009 2.51732 D20 -1.58378 -0.00065 -0.00205 -0.03100 -0.03411 -1.61790 D21 0.46571 -0.00042 -0.00155 -0.03317 -0.03567 0.43004 D22 -2.90582 -0.00016 -0.04496 -0.12665 -0.17067 -3.07649 D23 -0.83449 0.00083 -0.04743 -0.12759 -0.17420 -1.00870 D24 1.31896 -0.00179 -0.04547 -0.15686 -0.20152 1.11745 D25 1.03350 -0.00017 -0.00436 -0.07986 -0.08500 0.94850 D26 3.10483 0.00081 -0.00683 -0.08080 -0.08853 3.01629 D27 -1.02490 -0.00181 -0.00487 -0.11008 -0.11585 -1.14075 D28 -0.52022 -0.00004 -0.03482 0.00196 -0.03323 -0.55345 D29 1.52176 0.00059 -0.03648 0.02198 -0.01481 1.50695 D30 -2.65532 0.00026 -0.03431 0.01823 -0.01617 -2.67149 D31 -2.58023 -0.00009 -0.03297 0.01292 -0.02024 -2.60047 D32 -0.53825 0.00054 -0.03462 0.03293 -0.00182 -0.54007 D33 1.56786 0.00021 -0.03246 0.02918 -0.00318 1.56468 D34 1.50114 -0.00015 -0.03600 0.00674 -0.02958 1.47157 D35 -2.74006 0.00048 -0.03765 0.02676 -0.01116 -2.75122 D36 -0.63395 0.00015 -0.03549 0.02301 -0.01252 -0.64647 D37 0.68871 0.00077 0.02034 -0.03507 -0.01517 0.67354 D38 2.80432 -0.00002 0.01903 -0.03775 -0.01897 2.78534 D39 -1.34717 0.00000 0.02006 -0.04696 -0.02696 -1.37413 D40 -1.36677 0.00069 0.02095 -0.04750 -0.02675 -1.39351 D41 0.74884 -0.00010 0.01963 -0.05018 -0.03055 0.71829 D42 2.88054 -0.00008 0.02066 -0.05938 -0.03854 2.84200 D43 2.80059 0.00049 0.01840 -0.04743 -0.02945 2.77114 D44 -1.36698 -0.00030 0.01708 -0.05011 -0.03326 -1.40024 D45 0.76471 -0.00027 0.01811 -0.05932 -0.04124 0.72347 Item Value Threshold Converged? Maximum Force 0.005681 0.000450 NO RMS Force 0.001171 0.000300 NO Maximum Displacement 0.392750 0.001800 NO RMS Displacement 0.066094 0.001200 NO Predicted change in Energy=-9.051889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991108 0.637258 -0.280795 2 8 0 0.298733 1.319429 -0.295940 3 6 0 1.372621 0.358703 -0.028096 4 6 0 0.722527 -1.014586 -0.151278 5 6 0 -0.714189 -0.738142 0.321400 6 1 0 -1.683855 1.261366 0.281126 7 1 0 -1.324314 0.566330 -1.322196 8 1 0 2.165432 0.567277 -0.747846 9 1 0 1.733111 0.556952 0.985244 10 1 0 0.726774 -1.362631 -1.190912 11 1 0 1.240815 -1.760534 0.456179 12 1 0 -1.433693 -1.489226 -0.014200 13 1 0 -0.752375 -0.689877 1.414441 14 5 0 0.365203 2.708329 0.585961 15 1 0 1.475336 3.109705 0.356652 16 1 0 -0.502910 3.395009 0.110512 17 1 0 0.184488 2.339300 1.743418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.459204 0.000000 3 C 2.393462 1.465595 0.000000 4 C 2.383675 2.376584 1.524374 0.000000 5 C 1.526776 2.375019 2.383273 1.537530 0.000000 6 H 1.088653 2.065680 3.201947 3.340301 2.222590 7 H 1.095707 2.062678 2.998543 2.838997 2.185248 8 H 3.191673 2.062648 1.090914 2.222646 3.337607 9 H 3.005108 2.068875 1.093669 2.186936 2.847320 10 H 2.789084 2.859657 2.175374 1.096354 2.180240 11 H 3.357680 3.307472 2.177857 1.092732 2.210314 12 H 2.188353 3.311982 3.360124 2.212094 1.092905 13 H 2.166126 2.840342 2.774173 2.175372 1.094772 14 B 2.623010 1.646576 2.629201 3.811994 3.621221 15 H 3.550025 2.239499 2.779675 4.223090 4.427322 16 H 2.827835 2.261829 3.571552 4.584186 4.143917 17 H 2.894203 2.283018 2.910788 3.889461 3.507193 6 7 8 9 10 6 H 0.000000 7 H 1.784093 0.000000 8 H 4.044448 3.536694 0.000000 9 H 3.559163 3.830433 1.786227 0.000000 10 H 3.855307 2.818704 2.447568 3.071346 0.000000 11 H 4.209064 3.893174 2.779082 2.427551 1.770726 12 H 2.777689 2.438879 4.209649 3.900562 2.463391 13 H 2.441190 3.065021 3.843113 2.813616 3.070560 14 B 2.526908 3.329218 3.099027 2.580508 4.456538 15 H 3.660949 4.138275 2.856587 2.641614 4.791356 16 H 2.444621 3.275482 3.981570 3.717461 5.083401 17 H 2.605945 3.849402 3.642884 2.479885 4.754857 11 12 13 14 15 11 H 0.000000 12 H 2.729076 0.000000 13 H 2.457107 1.773180 0.000000 14 B 4.555686 4.606049 3.671943 0.000000 15 H 4.876898 5.454370 4.529728 1.202530 0.000000 16 H 5.453411 4.973698 4.295202 1.204658 2.013812 17 H 4.425093 4.512798 3.187766 1.228229 2.045222 16 17 16 H 0.000000 17 H 2.062382 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032449 -1.165938 -0.329900 2 8 0 -0.747025 0.065068 -0.409407 3 6 0 0.092001 1.209526 -0.043049 4 6 0 1.518848 0.673200 -0.029745 5 6 0 1.313879 -0.786303 0.408246 6 1 0 -0.586472 -1.912835 0.164315 7 1 0 0.233753 -1.480625 -1.359960 8 1 0 -0.107198 1.991092 -0.777601 9 1 0 -0.234976 1.541503 0.946391 10 1 0 1.967461 0.717081 -1.029151 11 1 0 2.155975 1.242821 0.651186 12 1 0 2.150516 -1.439367 0.147503 13 1 0 1.159976 -0.840549 1.490788 14 5 0 -2.217834 0.009893 0.328760 15 1 0 -2.682904 1.086734 0.063804 16 1 0 -2.781029 -0.905131 -0.215982 17 1 0 -1.952793 -0.153640 1.516849 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1101496 3.1148820 2.3891606 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.4142414264 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 4.16D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.011605 -0.003346 0.011155 Ang= -1.88 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.108571702 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.003963339 -0.003313259 -0.002948514 2 8 -0.000823651 -0.001491672 0.001332559 3 6 0.001754552 0.001872693 0.000807771 4 6 -0.000261732 -0.000389002 -0.001464036 5 6 0.000164165 0.000878630 0.000460037 6 1 0.000383410 -0.000233138 0.000947440 7 1 -0.000160418 0.000332843 0.000489172 8 1 0.000350419 -0.000738635 0.000190778 9 1 0.000101060 0.000027426 -0.000367332 10 1 0.000077068 0.000604948 0.000531116 11 1 -0.000093651 -0.000091706 0.000116632 12 1 0.000087481 0.000152279 -0.000155760 13 1 -0.000175467 0.000246059 -0.000075726 14 5 0.001997531 0.000610774 0.004215114 15 1 0.002085968 0.000491050 0.000985225 16 1 -0.001484101 -0.000952864 0.000675485 17 1 -0.000039295 0.001993573 -0.005739960 ------------------------------------------------------------------- Cartesian Forces: Max 0.005739960 RMS 0.001546762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006009908 RMS 0.000950257 Search for a local minimum. Step number 23 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 23 DE= -6.64D-04 DEPred=-9.05D-04 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 5.0454D+00 1.4309D+00 Trust test= 7.34D-01 RLast= 4.77D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00276 0.00485 0.01733 0.02497 Eigenvalues --- 0.02743 0.04255 0.04782 0.04859 0.05088 Eigenvalues --- 0.05221 0.05565 0.06012 0.06258 0.06575 Eigenvalues --- 0.06710 0.07122 0.08893 0.09057 0.09165 Eigenvalues --- 0.09216 0.09411 0.11031 0.11659 0.14077 Eigenvalues --- 0.15879 0.19933 0.21078 0.21175 0.26021 Eigenvalues --- 0.26087 0.26734 0.26929 0.27786 0.30724 Eigenvalues --- 0.33834 0.33855 0.33880 0.33919 0.34414 Eigenvalues --- 0.34444 0.34453 0.34542 0.38445 0.40441 RFO step: Lambda=-6.16617900D-04 EMin= 1.45621088D-03 Quartic linear search produced a step of -0.10561. Iteration 1 RMS(Cart)= 0.01919382 RMS(Int)= 0.00031229 Iteration 2 RMS(Cart)= 0.00034580 RMS(Int)= 0.00003871 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75750 0.00360 -0.00183 0.01221 0.01041 2.76791 R2 2.88519 -0.00114 -0.00055 -0.00258 -0.00312 2.88207 R3 2.05726 0.00011 0.00018 0.00012 0.00030 2.05755 R4 2.07059 -0.00044 0.00028 -0.00188 -0.00160 2.06898 R5 2.76957 0.00036 -0.00100 0.00185 0.00087 2.77045 R6 3.11158 0.00197 0.00363 0.01207 0.01569 3.12727 R7 2.88065 0.00056 0.00096 0.00265 0.00359 2.88424 R8 2.06153 -0.00001 0.00015 -0.00001 0.00014 2.06167 R9 2.06674 -0.00031 0.00009 -0.00173 -0.00164 2.06510 R10 2.90551 0.00030 -0.00097 0.00336 0.00235 2.90786 R11 2.07181 -0.00070 0.00002 -0.00238 -0.00236 2.06945 R12 2.06497 0.00008 0.00001 0.00023 0.00024 2.06520 R13 2.06529 -0.00012 0.00014 -0.00065 -0.00051 2.06478 R14 2.06882 -0.00005 0.00009 -0.00056 -0.00047 2.06835 R15 2.27245 0.00190 0.00033 0.00500 0.00533 2.27779 R16 2.27647 0.00026 -0.00053 0.00281 0.00228 2.27875 R17 2.32102 -0.00601 -0.00039 -0.02714 -0.02753 2.29348 A1 1.83891 -0.00071 -0.00067 -0.00858 -0.00917 1.82974 A2 1.87531 0.00036 -0.00031 -0.00360 -0.00403 1.87128 A3 1.86419 0.00016 0.00145 0.00305 0.00450 1.86869 A4 2.01338 -0.00042 0.00091 -0.00650 -0.00568 2.00770 A5 1.95165 0.00052 -0.00090 0.00961 0.00869 1.96034 A6 1.91153 0.00009 -0.00038 0.00548 0.00513 1.91666 A7 1.91701 0.00026 0.00031 0.00468 0.00507 1.92208 A8 2.00916 0.00161 0.00839 0.01223 0.02052 2.02968 A9 2.01028 -0.00140 -0.00054 0.00217 0.00158 2.01186 A10 1.83723 -0.00080 -0.00038 -0.00707 -0.00737 1.82986 A11 1.86147 0.00094 0.00185 0.00442 0.00621 1.86769 A12 1.86714 0.00007 -0.00046 0.00247 0.00197 1.86911 A13 2.01402 -0.00058 -0.00119 -0.00616 -0.00737 2.00666 A14 1.95924 0.00059 0.00076 0.00640 0.00716 1.96639 A15 1.91464 -0.00018 -0.00046 0.00021 -0.00023 1.91440 A16 1.78409 0.00079 0.00024 -0.00207 -0.00184 1.78226 A17 1.94010 -0.00017 -0.00057 -0.00162 -0.00214 1.93796 A18 1.94743 -0.00042 0.00065 0.00283 0.00346 1.95089 A19 1.93074 -0.00019 -0.00157 0.00418 0.00259 1.93333 A20 1.97691 -0.00026 0.00112 -0.00450 -0.00335 1.97356 A21 1.88452 0.00024 0.00007 0.00106 0.00112 1.88564 A22 1.78257 0.00042 -0.00140 0.00087 -0.00053 1.78204 A23 1.95905 -0.00052 0.00130 -0.00265 -0.00137 1.95768 A24 1.92597 0.00006 -0.00074 0.00004 -0.00067 1.92530 A25 1.97927 0.00008 -0.00056 0.00180 0.00124 1.98052 A26 1.92566 -0.00018 0.00079 -0.00054 0.00026 1.92591 A27 1.89012 0.00014 0.00050 0.00045 0.00095 1.89106 A28 1.78921 0.00173 0.00008 0.00472 0.00480 1.79400 A29 1.81351 -0.00127 -0.00148 -0.00874 -0.01027 1.80324 A30 1.81869 -0.00032 -0.00281 -0.00077 -0.00363 1.81506 A31 1.98203 0.00126 0.00083 0.02094 0.02177 2.00380 A32 1.99964 -0.00038 -0.00201 0.01086 0.00885 2.00849 A33 2.02325 -0.00094 0.00426 -0.02751 -0.02339 1.99985 D1 0.21894 0.00004 0.00905 0.00045 0.00946 0.22840 D2 -2.08425 0.00032 0.00107 -0.01820 -0.01714 -2.10139 D3 2.37439 -0.00066 0.00959 -0.01394 -0.00434 2.37005 D4 0.07119 -0.00037 0.00161 -0.03259 -0.03094 0.04025 D5 -1.85901 -0.00028 0.00973 -0.00781 0.00189 -1.85712 D6 2.12098 0.00000 0.00175 -0.02646 -0.02471 2.09627 D7 -0.55586 0.00010 -0.00643 -0.00899 -0.01538 -0.57125 D8 -2.68161 0.00001 -0.00556 -0.01033 -0.01585 -2.69745 D9 1.49158 0.00014 -0.00656 -0.00914 -0.01566 1.47592 D10 -2.62082 0.00038 -0.00609 0.00506 -0.00107 -2.62189 D11 1.53662 0.00029 -0.00522 0.00372 -0.00153 1.53509 D12 -0.57338 0.00041 -0.00622 0.00491 -0.00134 -0.57472 D13 1.46283 0.00015 -0.00554 -0.00553 -0.01106 1.45177 D14 -0.66291 0.00005 -0.00467 -0.00687 -0.01153 -0.67444 D15 -2.77291 0.00018 -0.00567 -0.00568 -0.01134 -2.78425 D16 0.21471 -0.00016 -0.00798 0.00815 0.00015 0.21486 D17 2.36268 -0.00077 -0.00862 -0.00052 -0.00916 2.35352 D18 -1.87257 -0.00047 -0.00845 0.00314 -0.00532 -1.87789 D19 2.51732 0.00112 0.00423 0.03207 0.03632 2.55365 D20 -1.61790 0.00051 0.00360 0.02339 0.02701 -1.59088 D21 0.43004 0.00081 0.00377 0.02706 0.03085 0.46090 D22 -3.07649 -0.00033 0.01802 -0.03887 -0.02084 -3.09733 D23 -1.00870 0.00127 0.01840 -0.01732 0.00103 -1.00767 D24 1.11745 -0.00051 0.02128 -0.05255 -0.03119 1.08626 D25 0.94850 -0.00092 0.00898 -0.06012 -0.05115 0.89735 D26 3.01629 0.00067 0.00935 -0.03856 -0.02928 2.98701 D27 -1.14075 -0.00111 0.01223 -0.07379 -0.06150 -1.20225 D28 -0.55345 0.00012 0.00351 -0.01303 -0.00947 -0.56292 D29 1.50695 0.00025 0.00156 -0.01004 -0.00844 1.49851 D30 -2.67149 0.00016 0.00171 -0.00787 -0.00612 -2.67761 D31 -2.60047 -0.00019 0.00214 -0.01032 -0.00819 -2.60866 D32 -0.54007 -0.00006 0.00019 -0.00733 -0.00716 -0.54723 D33 1.56468 -0.00015 0.00034 -0.00516 -0.00484 1.55984 D34 1.47157 0.00003 0.00312 -0.01103 -0.00788 1.46368 D35 -2.75122 0.00017 0.00118 -0.00804 -0.00685 -2.75807 D36 -0.64647 0.00008 0.00132 -0.00587 -0.00453 -0.65100 D37 0.67354 0.00052 0.00160 0.01720 0.01886 0.69240 D38 2.78534 0.00021 0.00200 0.01548 0.01750 2.80285 D39 -1.37413 0.00031 0.00285 0.01693 0.01980 -1.35433 D40 -1.39351 0.00037 0.00282 0.01832 0.02118 -1.37233 D41 0.71829 0.00006 0.00323 0.01660 0.01983 0.73812 D42 2.84200 0.00016 0.00407 0.01805 0.02212 2.86412 D43 2.77114 0.00038 0.00311 0.01705 0.02019 2.79133 D44 -1.40024 0.00007 0.00351 0.01533 0.01883 -1.38141 D45 0.72347 0.00017 0.00436 0.01678 0.02113 0.74460 Item Value Threshold Converged? Maximum Force 0.006010 0.000450 NO RMS Force 0.000950 0.000300 NO Maximum Displacement 0.082978 0.001800 NO RMS Displacement 0.019173 0.001200 NO Predicted change in Energy=-3.247040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.000481 0.626557 -0.276561 2 8 0 0.292744 1.314273 -0.279026 3 6 0 1.373154 0.357973 -0.019163 4 6 0 0.722685 -1.015294 -0.162506 5 6 0 -0.712053 -0.745426 0.323833 6 1 0 -1.692361 1.243285 0.294805 7 1 0 -1.332745 0.563227 -1.317861 8 1 0 2.166186 0.569299 -0.737980 9 1 0 1.734404 0.549113 0.994337 10 1 0 0.723337 -1.343455 -1.207284 11 1 0 1.240598 -1.773153 0.430583 12 1 0 -1.431960 -1.498833 -0.004748 13 1 0 -0.740302 -0.695399 1.416846 14 5 0 0.374771 2.724332 0.583317 15 1 0 1.501411 3.099007 0.375529 16 1 0 -0.485381 3.405948 0.083671 17 1 0 0.148590 2.383211 1.725879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.464715 0.000000 3 C 2.402611 1.466058 0.000000 4 C 2.382852 2.371773 1.526276 0.000000 5 C 1.525124 2.369687 2.383952 1.538774 0.000000 6 H 1.088811 2.067598 3.206203 3.338076 2.217390 7 H 1.094859 2.070136 3.008428 2.837493 2.189290 8 H 3.200620 2.067707 1.090989 2.219414 3.337695 9 H 3.016750 2.070099 1.092803 2.192996 2.847904 10 H 2.778262 2.847910 2.174569 1.095103 2.182270 11 H 3.358735 3.306686 2.182096 1.092859 2.209177 12 H 2.185713 3.311102 3.364016 2.213864 1.092636 13 H 2.163999 2.825234 2.763768 2.176468 1.094522 14 B 2.651673 1.654881 2.638068 3.829111 3.645235 15 H 3.577386 2.252686 2.772273 4.221772 4.436413 16 H 2.849580 2.261003 3.571397 4.589924 4.164489 17 H 2.901028 2.276632 2.940462 3.930065 3.534800 6 7 8 9 10 6 H 0.000000 7 H 1.786755 0.000000 8 H 4.050838 3.546663 0.000000 9 H 3.565661 3.841076 1.785432 0.000000 10 H 3.844878 2.806268 2.441451 3.074281 0.000000 11 H 4.209464 3.890736 2.776569 2.440202 1.770539 12 H 2.770696 2.446672 4.214434 3.901041 2.472962 13 H 2.433904 3.068184 3.832807 2.802052 3.073804 14 B 2.559252 3.346710 3.098252 2.597906 4.458098 15 H 3.694644 4.162955 2.842754 2.634229 4.779765 16 H 2.485656 3.280759 3.968942 3.730719 5.067977 17 H 2.595478 3.843313 3.664911 2.532562 4.777218 11 12 13 14 15 11 H 0.000000 12 H 2.721642 0.000000 13 H 2.461348 1.773366 0.000000 14 B 4.582615 4.630899 3.692251 0.000000 15 H 4.879446 5.467121 4.528480 1.205352 0.000000 16 H 5.470141 4.996069 4.320114 1.205864 2.031437 17 H 4.488389 4.534697 3.219234 1.213660 2.041062 16 17 16 H 0.000000 17 H 2.035868 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047823 -1.173554 -0.327577 2 8 0 -0.743567 0.057015 -0.396797 3 6 0 0.085697 1.211055 -0.036467 4 6 0 1.516767 0.680442 -0.039677 5 6 0 1.321619 -0.777609 0.411798 6 1 0 -0.563013 -1.921701 0.175081 7 1 0 0.245422 -1.486919 -1.357855 8 1 0 -0.117672 1.991914 -0.770739 9 1 0 -0.238196 1.542853 0.953090 10 1 0 1.948867 0.721157 -1.045103 11 1 0 2.163122 1.253342 0.629913 12 1 0 2.163207 -1.427476 0.160291 13 1 0 1.162590 -0.822939 1.493756 14 5 0 -2.236308 0.009618 0.316022 15 1 0 -2.682255 1.103038 0.074284 16 1 0 -2.787537 -0.898957 -0.253842 17 1 0 -1.995895 -0.200531 1.486923 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1114757 3.0974220 2.3727089 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.0687490884 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 4.19D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000498 0.000903 -0.002282 Ang= 0.29 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.108900752 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000038466 -0.000705631 0.000414746 2 8 -0.000092416 -0.000998223 -0.000241579 3 6 -0.000808056 0.000520294 -0.000614876 4 6 -0.000155981 0.000192299 0.001182490 5 6 0.000285794 0.000038902 -0.001305167 6 1 0.000131726 0.000163482 0.000390757 7 1 0.000076618 0.000263917 0.000200820 8 1 0.000111588 0.000024061 0.000153381 9 1 0.000090796 -0.000302353 0.000270759 10 1 -0.000143429 0.000322341 -0.000108078 11 1 0.000152380 0.000016522 0.000010521 12 1 0.000062169 -0.000258678 -0.000161542 13 1 -0.000126602 0.000185198 0.000041287 14 5 -0.000387394 0.000620272 -0.000588893 15 1 0.000313938 0.000055666 0.000502540 16 1 0.000047135 -0.000111895 -0.000102092 17 1 0.000480200 -0.000026175 -0.000045074 ------------------------------------------------------------------- Cartesian Forces: Max 0.001305167 RMS 0.000410830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000663437 RMS 0.000209600 Search for a local minimum. Step number 24 out of a maximum of 102 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 22 23 24 DE= -3.29D-04 DEPred=-3.25D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 5.0454D+00 4.4816D-01 Trust test= 1.01D+00 RLast= 1.49D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00134 0.00266 0.00489 0.01525 0.02496 Eigenvalues --- 0.02781 0.04757 0.04788 0.04913 0.05111 Eigenvalues --- 0.05310 0.05584 0.06158 0.06250 0.06581 Eigenvalues --- 0.06710 0.07100 0.08862 0.09032 0.09112 Eigenvalues --- 0.09190 0.09358 0.11218 0.11669 0.14139 Eigenvalues --- 0.15674 0.20245 0.20919 0.21145 0.26042 Eigenvalues --- 0.26145 0.26655 0.26874 0.27848 0.30566 Eigenvalues --- 0.33832 0.33867 0.33887 0.33933 0.34437 Eigenvalues --- 0.34446 0.34448 0.34568 0.38732 0.40389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-1.64005524D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03963 -0.03963 Iteration 1 RMS(Cart)= 0.02543295 RMS(Int)= 0.00039812 Iteration 2 RMS(Cart)= 0.00045597 RMS(Int)= 0.00004403 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00004403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76791 0.00004 0.00041 0.00148 0.00185 2.76976 R2 2.88207 -0.00048 -0.00012 -0.00012 -0.00027 2.88180 R3 2.05755 0.00022 0.00001 0.00065 0.00066 2.05821 R4 2.06898 -0.00023 -0.00006 -0.00092 -0.00099 2.06800 R5 2.77045 -0.00058 0.00003 -0.00214 -0.00211 2.76834 R6 3.12727 0.00035 0.00062 0.00494 0.00557 3.13284 R7 2.88424 -0.00038 0.00014 -0.00285 -0.00267 2.88157 R8 2.06167 -0.00001 0.00001 -0.00021 -0.00021 2.06146 R9 2.06510 0.00022 -0.00006 0.00057 0.00051 2.06560 R10 2.90786 -0.00066 0.00009 -0.00104 -0.00092 2.90694 R11 2.06945 0.00001 -0.00009 -0.00018 -0.00028 2.06917 R12 2.06520 0.00007 0.00001 0.00008 0.00009 2.06529 R13 2.06478 0.00018 -0.00002 0.00022 0.00020 2.06498 R14 2.06835 0.00006 -0.00002 0.00021 0.00019 2.06854 R15 2.27779 0.00023 0.00021 0.00159 0.00181 2.27959 R16 2.27875 -0.00005 0.00009 -0.00055 -0.00046 2.27829 R17 2.29348 -0.00013 -0.00109 -0.00317 -0.00426 2.28922 A1 1.82974 0.00014 -0.00036 0.00369 0.00310 1.83284 A2 1.87128 0.00000 -0.00016 -0.00331 -0.00340 1.86788 A3 1.86869 -0.00029 0.00018 -0.00122 -0.00097 1.86771 A4 2.00770 0.00001 -0.00022 -0.00223 -0.00240 2.00531 A5 1.96034 0.00005 0.00034 0.00195 0.00234 1.96268 A6 1.91666 0.00007 0.00020 0.00096 0.00113 1.91780 A7 1.92208 -0.00015 0.00020 0.00156 0.00158 1.92366 A8 2.02968 0.00039 0.00081 -0.00663 -0.00575 2.02393 A9 2.01186 -0.00018 0.00006 -0.00263 -0.00252 2.00934 A10 1.82986 0.00006 -0.00029 -0.00091 -0.00133 1.82853 A11 1.86769 0.00002 0.00025 0.00132 0.00162 1.86930 A12 1.86911 0.00014 0.00008 0.00271 0.00282 1.87193 A13 2.00666 -0.00004 -0.00029 -0.00038 -0.00064 2.00602 A14 1.96639 -0.00017 0.00028 -0.00177 -0.00146 1.96494 A15 1.91440 0.00001 -0.00001 -0.00051 -0.00054 1.91386 A16 1.78226 0.00023 -0.00007 0.00252 0.00239 1.78464 A17 1.93796 -0.00023 -0.00008 -0.00344 -0.00352 1.93444 A18 1.95089 -0.00005 0.00014 0.00020 0.00037 1.95126 A19 1.93333 -0.00021 0.00010 -0.00212 -0.00201 1.93132 A20 1.97356 0.00010 -0.00013 0.00146 0.00135 1.97491 A21 1.88564 0.00014 0.00004 0.00120 0.00123 1.88687 A22 1.78204 -0.00001 -0.00002 0.00514 0.00498 1.78702 A23 1.95768 0.00019 -0.00005 -0.00116 -0.00116 1.95652 A24 1.92530 -0.00021 -0.00003 -0.00112 -0.00113 1.92417 A25 1.98052 0.00001 0.00005 -0.00270 -0.00261 1.97791 A26 1.92591 -0.00004 0.00001 0.00070 0.00075 1.92666 A27 1.89106 0.00005 0.00004 -0.00063 -0.00062 1.89044 A28 1.79400 0.00047 0.00019 -0.00069 -0.00051 1.79350 A29 1.80324 -0.00018 -0.00041 -0.00152 -0.00193 1.80131 A30 1.81506 -0.00007 -0.00014 -0.00375 -0.00390 1.81116 A31 2.00380 0.00011 0.00086 0.00199 0.00285 2.00664 A32 2.00849 -0.00052 0.00035 -0.00500 -0.00466 2.00383 A33 1.99985 0.00025 -0.00093 0.00743 0.00650 2.00635 D1 0.22840 -0.00024 0.00037 -0.03637 -0.03600 0.19240 D2 -2.10139 -0.00020 -0.00068 -0.02763 -0.02833 -2.12972 D3 2.37005 -0.00015 -0.00017 -0.03869 -0.03888 2.33117 D4 0.04025 -0.00012 -0.00123 -0.02995 -0.03121 0.00905 D5 -1.85712 -0.00022 0.00007 -0.03988 -0.03978 -1.89691 D6 2.09627 -0.00019 -0.00098 -0.03114 -0.03211 2.06416 D7 -0.57125 0.00036 -0.00061 0.03038 0.02977 -0.54148 D8 -2.69745 0.00025 -0.00063 0.03103 0.03041 -2.66704 D9 1.47592 0.00022 -0.00062 0.03341 0.03277 1.50869 D10 -2.62189 0.00026 -0.00004 0.03321 0.03319 -2.58870 D11 1.53509 0.00015 -0.00006 0.03386 0.03383 1.56892 D12 -0.57472 0.00012 -0.00005 0.03624 0.03619 -0.53853 D13 1.45177 0.00011 -0.00044 0.03205 0.03160 1.48336 D14 -0.67444 0.00001 -0.00046 0.03270 0.03224 -0.64220 D15 -2.78425 -0.00003 -0.00045 0.03508 0.03459 -2.74965 D16 0.21486 0.00000 0.00001 0.02738 0.02738 0.24225 D17 2.35352 0.00000 -0.00036 0.02713 0.02675 2.38027 D18 -1.87789 0.00009 -0.00021 0.02858 0.02838 -1.84951 D19 2.55365 0.00026 0.00144 0.01669 0.01813 2.57178 D20 -1.59088 0.00026 0.00107 0.01644 0.01750 -1.57338 D21 0.46090 0.00035 0.00122 0.01789 0.01913 0.48002 D22 -3.09733 -0.00023 -0.00083 -0.05266 -0.05351 3.13234 D23 -1.00767 0.00000 0.00004 -0.05134 -0.05134 -1.05901 D24 1.08626 0.00018 -0.00124 -0.04529 -0.04656 1.03969 D25 0.89735 -0.00023 -0.00203 -0.04524 -0.04723 0.85012 D26 2.98701 0.00000 -0.00116 -0.04393 -0.04506 2.94195 D27 -1.20225 0.00018 -0.00244 -0.03787 -0.04028 -1.24253 D28 -0.56292 0.00014 -0.00038 -0.00747 -0.00782 -0.57074 D29 1.49851 -0.00008 -0.00033 -0.01009 -0.01042 1.48809 D30 -2.67761 -0.00010 -0.00024 -0.01080 -0.01103 -2.68864 D31 -2.60866 0.00009 -0.00032 -0.00828 -0.00858 -2.61724 D32 -0.54723 -0.00013 -0.00028 -0.01090 -0.01118 -0.55842 D33 1.55984 -0.00014 -0.00019 -0.01162 -0.01179 1.54804 D34 1.46368 0.00026 -0.00031 -0.00567 -0.00598 1.45771 D35 -2.75807 0.00004 -0.00027 -0.00829 -0.00858 -2.76665 D36 -0.65100 0.00003 -0.00018 -0.00900 -0.00919 -0.66019 D37 0.69240 -0.00032 0.00075 -0.01348 -0.01277 0.67963 D38 2.80285 -0.00009 0.00069 -0.01299 -0.01234 2.79051 D39 -1.35433 -0.00005 0.00078 -0.01520 -0.01443 -1.36876 D40 -1.37233 -0.00008 0.00084 -0.00992 -0.00909 -1.38142 D41 0.73812 0.00015 0.00079 -0.00944 -0.00866 0.72946 D42 2.86412 0.00018 0.00088 -0.01164 -0.01075 2.85337 D43 2.79133 -0.00019 0.00080 -0.01096 -0.01017 2.78116 D44 -1.38141 0.00004 0.00075 -0.01047 -0.00974 -1.39115 D45 0.74460 0.00008 0.00084 -0.01268 -0.01183 0.73277 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.104125 0.001800 NO RMS Displacement 0.025411 0.001200 NO Predicted change in Energy=-6.504919D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006040 0.624985 -0.255029 2 8 0 0.289024 1.310812 -0.281735 3 6 0 1.370990 0.360057 -0.014404 4 6 0 0.727289 -1.013953 -0.165897 5 6 0 -0.709736 -0.756473 0.318860 6 1 0 -1.678277 1.236383 0.345437 7 1 0 -1.365997 0.580250 -1.287503 8 1 0 2.169734 0.574704 -0.725707 9 1 0 1.724072 0.548332 1.002793 10 1 0 0.730334 -1.332076 -1.213617 11 1 0 1.249281 -1.773649 0.421327 12 1 0 -1.424207 -1.507347 -0.027270 13 1 0 -0.743858 -0.727605 1.412572 14 5 0 0.375192 2.732206 0.567147 15 1 0 1.518542 3.076285 0.395278 16 1 0 -0.451344 3.425241 0.028570 17 1 0 0.107597 2.406511 1.702849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465695 0.000000 3 C 2.403822 1.464941 0.000000 4 C 2.387151 2.368549 1.524862 0.000000 5 C 1.524983 2.373164 2.384770 1.538287 0.000000 6 H 1.089160 2.066194 3.193033 3.333500 2.215909 7 H 1.094337 2.069876 3.026610 2.860302 2.190413 8 H 3.210858 2.067858 1.090879 2.217625 3.339835 9 H 3.006910 2.071413 1.093071 2.190923 2.844944 10 H 2.786391 2.836903 2.170684 1.094957 2.180277 11 H 3.361157 3.306099 2.181141 1.092907 2.209727 12 H 2.184852 3.307859 3.361620 2.211694 1.092742 13 H 2.163131 2.844762 2.773419 2.176657 1.094625 14 B 2.650312 1.657826 2.637595 3.833410 3.661912 15 H 3.578447 2.255428 2.750910 4.203694 4.434084 16 H 2.868719 2.261690 3.566244 4.597111 4.199734 17 H 2.871813 2.274213 2.955181 3.946619 3.547947 6 7 8 9 10 6 H 0.000000 7 H 1.787323 0.000000 8 H 4.048747 3.580089 0.000000 9 H 3.532918 3.846427 1.785223 0.000000 10 H 3.850849 2.838495 2.438389 3.071795 0.000000 11 H 4.199601 3.911600 2.770863 2.440313 1.771252 12 H 2.780560 2.439187 4.211788 3.898526 2.465803 13 H 2.422636 3.063976 3.841519 2.808312 3.071726 14 B 2.550172 3.332024 3.089768 2.603569 4.451476 15 H 3.688818 4.169234 2.817546 2.608038 4.758515 16 H 2.529203 3.265366 3.945193 3.736061 5.056823 17 H 2.530042 3.801173 3.675025 2.560449 4.782323 11 12 13 14 15 11 H 0.000000 12 H 2.723911 0.000000 13 H 2.459548 1.773138 0.000000 14 B 4.592170 4.643811 3.733271 0.000000 15 H 4.857472 5.463332 4.541247 1.206308 0.000000 16 H 5.484053 5.027922 4.387158 1.205621 2.033887 17 H 4.518791 4.545109 3.260663 1.211406 2.036935 16 17 16 H 0.000000 17 H 2.037998 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045885 -1.177331 -0.311553 2 8 0 -0.741821 0.055785 -0.396443 3 6 0 0.082198 1.209331 -0.027153 4 6 0 1.514289 0.685910 -0.045823 5 6 0 1.333616 -0.775351 0.399596 6 1 0 -0.562290 -1.908229 0.219652 7 1 0 0.222872 -1.515440 -1.337190 8 1 0 -0.128450 1.998660 -0.750066 9 1 0 -0.235007 1.528777 0.968909 10 1 0 1.932896 0.732692 -1.056521 11 1 0 2.165019 1.260287 0.618321 12 1 0 2.173147 -1.418483 0.124542 13 1 0 1.199901 -0.829537 1.484671 14 5 0 -2.242240 0.008411 0.307037 15 1 0 -2.663853 1.121445 0.110626 16 1 0 -2.805726 -0.864581 -0.304430 17 1 0 -2.008670 -0.249279 1.467444 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1305562 3.0925375 2.3638519 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.0081636402 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 4.15D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001086 -0.001234 -0.000584 Ang= -0.20 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.108978541 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000255353 0.000119466 0.000013480 2 8 0.000282922 -0.000788448 0.000190166 3 6 -0.000839496 0.000304535 0.000065598 4 6 -0.000050007 0.000012030 0.000306194 5 6 0.000127895 -0.000170879 -0.000410705 6 1 -0.000154662 -0.000146320 0.000153502 7 1 0.000087341 0.000312989 0.000015160 8 1 0.000014491 0.000244255 0.000098700 9 1 0.000073155 -0.000165129 0.000198253 10 1 -0.000062765 0.000027199 -0.000170601 11 1 -0.000011621 -0.000027708 -0.000034610 12 1 0.000023079 -0.000166726 0.000018376 13 1 -0.000016637 0.000006799 0.000022270 14 5 0.000478468 0.000367962 -0.001729095 15 1 -0.000175888 0.000143631 0.000194686 16 1 -0.000060046 -0.000004693 0.000251760 17 1 0.000028417 -0.000068965 0.000816864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001729095 RMS 0.000356865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000770922 RMS 0.000179206 Search for a local minimum. Step number 25 out of a maximum of 102 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 23 24 25 DE= -7.78D-05 DEPred=-6.50D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 5.0454D+00 5.6895D-01 Trust test= 1.20D+00 RLast= 1.90D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00196 0.00229 0.00394 0.01186 0.02513 Eigenvalues --- 0.02852 0.04735 0.04780 0.05011 0.05097 Eigenvalues --- 0.05288 0.05544 0.06097 0.06272 0.06609 Eigenvalues --- 0.06727 0.07269 0.08876 0.08930 0.09131 Eigenvalues --- 0.09168 0.09376 0.11252 0.11694 0.14214 Eigenvalues --- 0.15154 0.20419 0.20784 0.21162 0.26049 Eigenvalues --- 0.26200 0.26617 0.27011 0.27883 0.33003 Eigenvalues --- 0.33833 0.33872 0.33894 0.33925 0.34440 Eigenvalues --- 0.34444 0.34545 0.34586 0.38916 0.40320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-1.32721469D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16553 -0.01288 -0.15265 Iteration 1 RMS(Cart)= 0.02492940 RMS(Int)= 0.00026109 Iteration 2 RMS(Cart)= 0.00034581 RMS(Int)= 0.00004013 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76976 -0.00002 0.00190 0.00094 0.00283 2.77259 R2 2.88180 0.00011 -0.00052 0.00071 0.00017 2.88197 R3 2.05821 0.00010 0.00015 0.00076 0.00091 2.05913 R4 2.06800 -0.00006 -0.00041 -0.00084 -0.00124 2.06675 R5 2.76834 -0.00057 -0.00022 -0.00338 -0.00359 2.76475 R6 3.13284 0.00014 0.00332 0.00490 0.00822 3.14105 R7 2.88157 0.00000 0.00011 -0.00152 -0.00140 2.88017 R8 2.06146 0.00000 -0.00001 -0.00001 -0.00002 2.06144 R9 2.06560 0.00017 -0.00017 0.00068 0.00052 2.06612 R10 2.90694 -0.00036 0.00021 0.00001 0.00023 2.90717 R11 2.06917 0.00016 -0.00041 0.00015 -0.00025 2.06892 R12 2.06529 -0.00001 0.00005 -0.00002 0.00003 2.06533 R13 2.06498 0.00009 -0.00004 0.00019 0.00014 2.06513 R14 2.06854 0.00003 -0.00004 0.00017 0.00013 2.06868 R15 2.27959 -0.00015 0.00111 0.00036 0.00147 2.28106 R16 2.27829 -0.00007 0.00027 -0.00042 -0.00015 2.27815 R17 2.28922 0.00077 -0.00491 -0.00263 -0.00754 2.28169 A1 1.83284 0.00016 -0.00089 0.00221 0.00113 1.83397 A2 1.86788 0.00012 -0.00118 0.00072 -0.00043 1.86745 A3 1.86771 -0.00025 0.00052 -0.00348 -0.00288 1.86484 A4 2.00531 -0.00011 -0.00126 -0.00274 -0.00395 2.00136 A5 1.96268 0.00008 0.00171 0.00279 0.00453 1.96721 A6 1.91780 0.00000 0.00097 0.00033 0.00128 1.91908 A7 1.92366 -0.00018 0.00104 0.00236 0.00323 1.92689 A8 2.02393 0.00038 0.00218 0.00256 0.00474 2.02867 A9 2.00934 -0.00006 -0.00018 0.00368 0.00347 2.01280 A10 1.82853 0.00021 -0.00135 0.00004 -0.00142 1.82712 A11 1.86930 -0.00023 0.00122 -0.00142 -0.00017 1.86914 A12 1.87193 0.00009 0.00077 0.00462 0.00541 1.87734 A13 2.00602 -0.00001 -0.00123 -0.00132 -0.00253 2.00349 A14 1.96494 -0.00004 0.00085 -0.00036 0.00052 1.96545 A15 1.91386 0.00000 -0.00012 -0.00105 -0.00120 1.91267 A16 1.78464 0.00001 0.00011 0.00284 0.00291 1.78755 A17 1.93444 -0.00007 -0.00091 -0.00319 -0.00411 1.93033 A18 1.95126 0.00007 0.00059 0.00040 0.00103 1.95229 A19 1.93132 -0.00004 0.00006 -0.00050 -0.00043 1.93089 A20 1.97491 0.00000 -0.00029 -0.00032 -0.00058 1.97433 A21 1.88687 0.00002 0.00038 0.00067 0.00103 1.88791 A22 1.78702 -0.00014 0.00074 0.00479 0.00540 1.79243 A23 1.95652 0.00019 -0.00040 -0.00045 -0.00079 1.95574 A24 1.92417 -0.00004 -0.00029 -0.00089 -0.00118 1.92299 A25 1.97791 -0.00003 -0.00024 -0.00165 -0.00187 1.97604 A26 1.92666 0.00006 0.00016 -0.00031 -0.00010 1.92656 A27 1.89044 -0.00004 0.00004 -0.00126 -0.00125 1.88919 A28 1.79350 0.00040 0.00065 0.00511 0.00575 1.79925 A29 1.80131 0.00021 -0.00189 0.00015 -0.00175 1.79956 A30 1.81116 0.00023 -0.00120 -0.00342 -0.00463 1.80652 A31 2.00664 -0.00011 0.00379 0.00302 0.00680 2.01345 A32 2.00383 -0.00032 0.00058 -0.00239 -0.00181 2.00202 A33 2.00635 -0.00019 -0.00250 -0.00196 -0.00450 2.00185 D1 0.19240 -0.00013 -0.00452 -0.02701 -0.03155 0.16086 D2 -2.12972 -0.00023 -0.00731 -0.03725 -0.04460 -2.17432 D3 2.33117 -0.00012 -0.00710 -0.02865 -0.03576 2.29541 D4 0.00905 -0.00021 -0.00989 -0.03889 -0.04881 -0.03976 D5 -1.89691 -0.00019 -0.00630 -0.02966 -0.03594 -1.93285 D6 2.06416 -0.00028 -0.00909 -0.03990 -0.04899 2.01516 D7 -0.54148 0.00011 0.00258 0.02597 0.02852 -0.51295 D8 -2.66704 0.00014 0.00261 0.02523 0.02784 -2.63920 D9 1.50869 0.00009 0.00303 0.02776 0.03076 1.53945 D10 -2.58870 -0.00007 0.00533 0.02511 0.03044 -2.55826 D11 1.56892 -0.00005 0.00537 0.02437 0.02975 1.59868 D12 -0.53853 -0.00010 0.00579 0.02689 0.03267 -0.50585 D13 1.48336 -0.00005 0.00354 0.02453 0.02804 1.51140 D14 -0.64220 -0.00002 0.00358 0.02379 0.02736 -0.61485 D15 -2.74965 -0.00007 0.00400 0.02631 0.03028 -2.71938 D16 0.24225 0.00008 0.00456 0.01695 0.02151 0.26376 D17 2.38027 0.00007 0.00303 0.01472 0.01774 2.39800 D18 -1.84951 -0.00001 0.00388 0.01512 0.01903 -1.83049 D19 2.57178 0.00040 0.00855 0.02653 0.03508 2.60686 D20 -1.57338 0.00039 0.00702 0.02430 0.03131 -1.54208 D21 0.48002 0.00031 0.00788 0.02471 0.03260 0.51262 D22 3.13234 0.00009 -0.01204 0.03981 0.02774 -3.12310 D23 -1.05901 0.00022 -0.00834 0.04524 0.03686 -1.02215 D24 1.03969 0.00019 -0.01247 0.04172 0.02924 1.06894 D25 0.85012 0.00004 -0.01563 0.02971 0.01410 0.86423 D26 2.94195 0.00016 -0.01193 0.03514 0.02322 2.96518 D27 -1.24253 0.00013 -0.01606 0.03162 0.01561 -1.22692 D28 -0.57074 -0.00009 -0.00274 -0.00013 -0.00283 -0.57357 D29 1.48809 -0.00016 -0.00301 -0.00058 -0.00359 1.48450 D30 -2.68864 -0.00014 -0.00276 -0.00166 -0.00441 -2.69305 D31 -2.61724 0.00006 -0.00267 0.00229 -0.00035 -2.61760 D32 -0.55842 -0.00001 -0.00294 0.00184 -0.00111 -0.55953 D33 1.54804 0.00001 -0.00269 0.00076 -0.00193 1.54611 D34 1.45771 0.00011 -0.00219 0.00522 0.00304 1.46074 D35 -2.76665 0.00004 -0.00247 0.00477 0.00228 -2.76437 D36 -0.66019 0.00007 -0.00221 0.00369 0.00146 -0.65873 D37 0.67963 -0.00016 0.00076 -0.01543 -0.01471 0.66491 D38 2.79051 -0.00003 0.00063 -0.01378 -0.01320 2.77731 D39 -1.36876 -0.00007 0.00063 -0.01681 -0.01620 -1.38496 D40 -1.38142 -0.00007 0.00173 -0.01306 -0.01134 -1.39276 D41 0.72946 0.00005 0.00159 -0.01141 -0.00983 0.71963 D42 2.85337 0.00002 0.00160 -0.01444 -0.01282 2.84055 D43 2.78116 -0.00007 0.00140 -0.01333 -0.01196 2.76920 D44 -1.39115 0.00006 0.00126 -0.01169 -0.01044 -1.40159 D45 0.73277 0.00003 0.00127 -0.01471 -0.01344 0.71933 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.084660 0.001800 NO RMS Displacement 0.024918 0.001200 NO Predicted change in Energy=-6.527491D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.010245 0.624023 -0.239065 2 8 0 0.289092 1.304700 -0.271456 3 6 0 1.368605 0.356540 0.004474 4 6 0 0.729480 -1.016678 -0.165032 5 6 0 -0.714517 -0.769798 0.304677 6 1 0 -1.669505 1.225631 0.386047 7 1 0 -1.384260 0.605850 -1.266643 8 1 0 2.174836 0.575568 -0.696962 9 1 0 1.712830 0.536757 1.026449 10 1 0 0.746297 -1.322283 -1.216203 11 1 0 1.246441 -1.781169 0.420449 12 1 0 -1.422132 -1.514417 -0.068251 13 1 0 -0.764548 -0.766996 1.398226 14 5 0 0.383301 2.747610 0.548275 15 1 0 1.520536 3.100643 0.350478 16 1 0 -0.465600 3.419358 0.017752 17 1 0 0.141985 2.439323 1.690458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.467191 0.000000 3 C 2.406197 1.463043 0.000000 4 C 2.392493 2.365177 1.524119 0.000000 5 C 1.525073 2.375437 2.387080 1.538409 0.000000 6 H 1.089642 2.067525 3.182927 3.329680 2.213676 7 H 1.093679 2.068549 3.042393 2.883408 2.193173 8 H 3.218193 2.066089 1.090869 2.215231 3.340906 9 H 3.004044 2.073964 1.093345 2.190836 2.849570 10 H 2.797918 2.828892 2.166972 1.094823 2.179975 11 H 3.363412 3.304216 2.181229 1.092925 2.209442 12 H 2.184434 3.304088 3.360652 2.210553 1.092818 13 H 2.162411 2.861803 2.784819 2.176749 1.094696 14 B 2.659229 1.662174 2.642680 3.846883 3.692791 15 H 3.589717 2.264656 2.770001 4.224198 4.469661 16 H 2.859457 2.263841 3.570061 4.597830 4.206342 17 H 2.888946 2.271148 2.947053 3.966350 3.598950 6 7 8 9 10 6 H 0.000000 7 H 1.787981 0.000000 8 H 4.046535 3.604528 0.000000 9 H 3.510677 3.854220 1.784685 0.000000 10 H 3.859426 2.873937 2.431497 3.069154 0.000000 11 H 4.188648 3.932522 2.768526 2.440806 1.771822 12 H 2.788448 2.435797 4.207314 3.903033 2.461055 13 H 2.411227 3.061090 3.851269 2.824074 3.070217 14 B 2.560615 3.317429 3.078633 2.623770 4.450751 15 H 3.700445 4.156551 2.810915 2.658463 4.755651 16 H 2.529321 3.226366 3.945866 3.751322 5.047227 17 H 2.540872 3.799407 3.647717 2.555038 4.792030 11 12 13 14 15 11 H 0.000000 12 H 2.726035 0.000000 13 H 2.455336 1.772458 0.000000 14 B 4.612070 4.669536 3.793736 0.000000 15 H 4.890001 5.489390 4.612810 1.207087 0.000000 16 H 5.489876 5.026379 4.418217 1.205543 2.038878 17 H 4.543709 4.601258 3.344799 1.207417 2.033050 16 17 16 H 0.000000 17 H 2.031643 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048233 -1.182681 -0.292726 2 8 0 -0.739595 0.051516 -0.386180 3 6 0 0.077393 1.207377 -0.016031 4 6 0 1.512146 0.694577 -0.054217 5 6 0 1.351379 -0.771222 0.384295 6 1 0 -0.549260 -1.900214 0.268939 7 1 0 0.198326 -1.541092 -1.315050 8 1 0 -0.144470 1.999493 -0.732497 9 1 0 -0.230143 1.521825 0.984942 10 1 0 1.914519 0.751190 -1.070843 11 1 0 2.167619 1.270099 0.604277 12 1 0 2.188615 -1.405475 0.082614 13 1 0 1.248094 -0.834597 1.472264 14 5 0 -2.257152 0.007505 0.290508 15 1 0 -2.689797 1.111298 0.063533 16 1 0 -2.796288 -0.891076 -0.305493 17 1 0 -2.039606 -0.219409 1.456287 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1601641 3.0760485 2.3451036 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.7767836540 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 4.09D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001607 -0.001046 -0.001955 Ang= 0.31 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.109050199 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.001236801 0.001002898 0.000414540 2 8 0.000309861 -0.000077389 0.000235443 3 6 -0.000783359 0.000202359 0.000165736 4 6 -0.000089394 -0.000100337 -0.000252720 5 6 0.000124276 -0.000368931 0.000098954 6 1 -0.000189556 -0.000230471 -0.000179166 7 1 -0.000106730 0.000215563 -0.000139820 8 1 0.000047995 0.000364666 0.000138015 9 1 -0.000208994 0.000107772 0.000292517 10 1 -0.000115097 -0.000246762 -0.000187114 11 1 -0.000053772 -0.000043084 -0.000118019 12 1 0.000037447 -0.000134492 0.000096785 13 1 0.000055075 -0.000103152 -0.000008327 14 5 0.000335873 -0.000094638 -0.002609894 15 1 -0.000651157 -0.000216124 -0.000266290 16 1 0.000306938 0.000160187 -0.000147389 17 1 -0.000256208 -0.000438066 0.002466752 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609894 RMS 0.000600869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490165 RMS 0.000351897 Search for a local minimum. Step number 26 out of a maximum of 102 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 23 24 25 26 DE= -7.17D-05 DEPred=-6.53D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 5.0454D+00 5.0729D-01 Trust test= 1.10D+00 RLast= 1.69D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00107 0.00257 0.00370 0.01107 0.02561 Eigenvalues --- 0.02850 0.04731 0.04982 0.04998 0.05093 Eigenvalues --- 0.05315 0.05564 0.06065 0.06338 0.06653 Eigenvalues --- 0.06750 0.07616 0.08928 0.09011 0.09143 Eigenvalues --- 0.09326 0.09651 0.11155 0.11655 0.14225 Eigenvalues --- 0.15706 0.20405 0.21103 0.21415 0.26046 Eigenvalues --- 0.26209 0.26764 0.27075 0.28000 0.33809 Eigenvalues --- 0.33839 0.33868 0.33878 0.34414 0.34432 Eigenvalues --- 0.34444 0.34555 0.37519 0.39812 0.46589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-2.21194077D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25127 0.16710 -0.43128 0.01292 Iteration 1 RMS(Cart)= 0.03402716 RMS(Int)= 0.00043266 Iteration 2 RMS(Cart)= 0.00054288 RMS(Int)= 0.00017924 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77259 -0.00080 0.00135 0.00170 0.00289 2.77548 R2 2.88197 0.00051 -0.00003 0.00158 0.00156 2.88353 R3 2.05913 -0.00011 0.00050 0.00026 0.00076 2.05988 R4 2.06675 0.00016 -0.00070 -0.00042 -0.00113 2.06562 R5 2.76475 -0.00072 -0.00180 -0.00240 -0.00430 2.76044 R6 3.14105 -0.00081 0.00419 -0.00052 0.00367 3.14472 R7 2.88017 0.00029 -0.00152 -0.00111 -0.00254 2.87762 R8 2.06144 0.00003 -0.00009 -0.00011 -0.00020 2.06124 R9 2.06612 0.00022 0.00036 0.00079 0.00115 2.06727 R10 2.90717 -0.00032 -0.00036 -0.00062 -0.00081 2.90636 R11 2.06892 0.00025 -0.00015 0.00035 0.00020 2.06912 R12 2.06533 -0.00006 0.00004 -0.00007 -0.00003 2.06530 R13 2.06513 0.00003 0.00013 0.00003 0.00016 2.06528 R14 2.06868 0.00000 0.00012 0.00013 0.00025 2.06893 R15 2.28106 -0.00063 0.00106 0.00031 0.00136 2.28243 R16 2.27815 -0.00006 -0.00026 -0.00056 -0.00082 2.27732 R17 2.28169 0.00249 -0.00332 0.00033 -0.00299 2.27870 A1 1.83397 0.00020 0.00170 0.00076 0.00162 1.83560 A2 1.86745 0.00003 -0.00148 0.00261 0.00141 1.86886 A3 1.86484 -0.00008 -0.00119 -0.00230 -0.00322 1.86162 A4 2.00136 -0.00004 -0.00192 -0.00185 -0.00356 1.99780 A5 1.96721 -0.00002 0.00200 0.00168 0.00385 1.97107 A6 1.91908 -0.00008 0.00073 -0.00081 -0.00019 1.91889 A7 1.92689 -0.00011 0.00141 -0.00066 0.00006 1.92695 A8 2.02867 0.00013 -0.00148 0.00131 0.00014 2.02881 A9 2.01280 0.00003 -0.00020 -0.00220 -0.00207 2.01073 A10 1.82712 0.00032 -0.00082 -0.00389 -0.00535 1.82176 A11 1.86914 -0.00036 0.00056 -0.00076 0.00006 1.86920 A12 1.87734 -0.00011 0.00251 0.00244 0.00511 1.88246 A13 2.00349 0.00004 -0.00081 0.00106 0.00039 2.00387 A14 1.96545 0.00006 -0.00057 0.00105 0.00064 1.96609 A15 1.91267 0.00002 -0.00052 -0.00003 -0.00065 1.91201 A16 1.78755 -0.00033 0.00175 -0.00304 -0.00153 1.78602 A17 1.93033 0.00016 -0.00248 -0.00022 -0.00268 1.92765 A18 1.95229 0.00020 0.00037 0.00154 0.00203 1.95432 A19 1.93089 0.00012 -0.00098 -0.00017 -0.00113 1.92975 A20 1.97433 -0.00003 0.00046 0.00116 0.00174 1.97607 A21 1.88791 -0.00012 0.00076 0.00057 0.00130 1.88920 A22 1.79243 -0.00019 0.00345 0.00020 0.00323 1.79565 A23 1.95574 0.00023 -0.00066 0.00058 0.00011 1.95585 A24 1.92299 0.00002 -0.00076 0.00038 -0.00034 1.92266 A25 1.97604 -0.00008 -0.00158 -0.00021 -0.00167 1.97436 A26 1.92656 0.00009 0.00028 -0.00005 0.00036 1.92692 A27 1.88919 -0.00007 -0.00059 -0.00081 -0.00148 1.88772 A28 1.79925 -0.00061 0.00117 0.00078 0.00195 1.80120 A29 1.79956 0.00018 -0.00112 -0.00076 -0.00188 1.79767 A30 1.80652 0.00061 -0.00275 -0.00101 -0.00376 1.80276 A31 2.01345 -0.00026 0.00262 0.00176 0.00438 2.01783 A32 2.00202 0.00001 -0.00252 -0.00288 -0.00540 1.99662 A33 2.00185 0.00011 0.00189 0.00184 0.00372 2.00558 D1 0.16086 -0.00013 -0.02311 -0.03374 -0.05685 0.10400 D2 -2.17432 -0.00020 -0.02284 -0.03108 -0.05397 -2.22829 D3 2.29541 -0.00005 -0.02519 -0.03416 -0.05941 2.23600 D4 -0.03976 -0.00012 -0.02492 -0.03149 -0.05653 -0.09629 D5 -1.93285 -0.00017 -0.02570 -0.03494 -0.06054 -1.99339 D6 2.01516 -0.00024 -0.02543 -0.03228 -0.05766 1.95750 D7 -0.51295 -0.00007 0.01982 0.01644 0.03625 -0.47670 D8 -2.63920 0.00002 0.01992 0.01627 0.03620 -2.60300 D9 1.53945 -0.00005 0.02164 0.01666 0.03823 1.57769 D10 -2.55826 -0.00022 0.02155 0.01375 0.03538 -2.52288 D11 1.59868 -0.00013 0.02165 0.01357 0.03533 1.63401 D12 -0.50585 -0.00021 0.02337 0.01396 0.03736 -0.46849 D13 1.51140 -0.00005 0.02041 0.01499 0.03532 1.54672 D14 -0.61485 0.00004 0.02051 0.01482 0.03527 -0.57957 D15 -2.71938 -0.00004 0.02223 0.01520 0.03730 -2.68207 D16 0.26376 0.00022 0.01686 0.03712 0.05393 0.31769 D17 2.39800 0.00026 0.01577 0.03590 0.05159 2.44959 D18 -1.83049 0.00004 0.01672 0.03673 0.05349 -1.77699 D19 2.60686 0.00034 0.01593 0.03622 0.05218 2.65904 D20 -1.54208 0.00038 0.01484 0.03501 0.04984 -1.49224 D21 0.51262 0.00015 0.01579 0.03583 0.05174 0.56436 D22 -3.12310 0.00024 -0.01515 0.00528 -0.01007 -3.13317 D23 -1.02215 -0.00022 -0.01223 0.00723 -0.00520 -1.02736 D24 1.06894 0.00022 -0.01173 0.00855 -0.00338 1.06556 D25 0.86423 0.00023 -0.01555 0.00726 -0.00809 0.85614 D26 2.96518 -0.00023 -0.01264 0.00922 -0.00322 2.96196 D27 -1.22692 0.00021 -0.01213 0.01053 -0.00140 -1.22832 D28 -0.57357 -0.00026 -0.00386 -0.02538 -0.02911 -0.60268 D29 1.48450 -0.00022 -0.00515 -0.02731 -0.03244 1.45206 D30 -2.69305 -0.00013 -0.00564 -0.02569 -0.03127 -2.72432 D31 -2.61760 -0.00005 -0.00357 -0.02247 -0.02590 -2.64350 D32 -0.55953 -0.00001 -0.00486 -0.02440 -0.02923 -0.58876 D33 1.54611 0.00008 -0.00536 -0.02279 -0.02807 1.51805 D34 1.46074 -0.00017 -0.00164 -0.02426 -0.02588 1.43486 D35 -2.76437 -0.00014 -0.00293 -0.02619 -0.02921 -2.79358 D36 -0.65873 -0.00004 -0.00342 -0.02457 -0.02805 -0.68678 D37 0.66491 -0.00009 -0.00928 0.00547 -0.00395 0.66096 D38 2.77731 0.00003 -0.00870 0.00619 -0.00264 2.77467 D39 -1.38496 -0.00006 -0.01036 0.00495 -0.00546 -1.39041 D40 -1.39276 -0.00015 -0.00693 0.00744 0.00049 -1.39228 D41 0.71963 -0.00003 -0.00635 0.00816 0.00180 0.72143 D42 2.84055 -0.00012 -0.00801 0.00692 -0.00102 2.83953 D43 2.76920 -0.00007 -0.00752 0.00600 -0.00159 2.76762 D44 -1.40159 0.00005 -0.00694 0.00672 -0.00027 -1.40186 D45 0.71933 -0.00004 -0.00860 0.00549 -0.00309 0.71624 Item Value Threshold Converged? Maximum Force 0.002490 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.118168 0.001800 NO RMS Displacement 0.034054 0.001200 NO Predicted change in Energy=-6.084371D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015734 0.621596 -0.210734 2 8 0 0.287255 1.297061 -0.266508 3 6 0 1.362650 0.354768 0.032562 4 6 0 0.732692 -1.016069 -0.174309 5 6 0 -0.714277 -0.786616 0.293678 6 1 0 -1.653571 1.210380 0.448578 7 1 0 -1.418415 0.632952 -1.226877 8 1 0 2.188164 0.585688 -0.641947 9 1 0 1.677256 0.522061 1.066860 10 1 0 0.755200 -1.291403 -1.233816 11 1 0 1.250640 -1.793894 0.392408 12 1 0 -1.416013 -1.524088 -0.103985 13 1 0 -0.771190 -0.816172 1.386629 14 5 0 0.390688 2.762102 0.515948 15 1 0 1.532084 3.102156 0.314999 16 1 0 -0.454186 3.423006 -0.033305 17 1 0 0.149354 2.481134 1.663489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.468722 0.000000 3 C 2.405640 1.460765 0.000000 4 C 2.395886 2.357432 1.522773 0.000000 5 C 1.525900 2.378779 2.384233 1.537980 0.000000 6 H 1.090044 2.070185 3.162709 3.322547 2.212298 7 H 1.093081 2.067041 3.065598 2.907650 2.196149 8 H 3.232986 2.064088 1.090761 2.214206 3.344067 9 H 2.982340 2.076198 1.093955 2.190558 2.833705 10 H 2.800441 2.802643 2.163929 1.094930 2.178856 11 H 3.366724 3.303981 2.181464 1.092909 2.210262 12 H 2.185310 3.299457 3.357039 2.209064 1.092901 13 H 2.162996 2.884255 2.785296 2.176729 1.094831 14 B 2.662303 1.664116 2.640763 3.855904 3.723407 15 H 3.594573 2.268506 2.767060 4.223532 4.491007 16 H 2.862641 2.263572 3.566415 4.597167 4.230306 17 H 2.885832 2.268465 2.941673 3.993521 3.646976 6 7 8 9 10 6 H 0.000000 7 H 1.787700 0.000000 8 H 4.042080 3.654010 0.000000 9 H 3.456945 3.854440 1.784684 0.000000 10 H 3.858957 2.903066 2.434577 3.071149 0.000000 11 H 4.178907 3.954177 2.758850 2.449600 1.772728 12 H 2.799836 2.431813 4.210778 3.889206 2.458623 13 H 2.401136 3.057658 3.852027 2.808561 3.069600 14 B 2.567368 3.292958 3.050970 2.641315 4.430062 15 H 3.707433 4.144851 2.771064 2.691331 4.722895 16 H 2.562508 3.184141 3.924644 3.764159 5.012933 17 H 2.518206 3.771987 3.614484 2.555077 4.795150 11 12 13 14 15 11 H 0.000000 12 H 2.725847 0.000000 13 H 2.456057 1.771686 0.000000 14 B 4.638091 4.692538 3.861618 0.000000 15 H 4.904744 5.501723 4.669771 1.207809 0.000000 16 H 5.504881 5.040223 4.481890 1.205108 2.041942 17 H 4.593947 4.649316 3.434571 1.205834 2.028802 16 17 16 H 0.000000 17 H 2.032361 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049983 -1.188165 -0.264714 2 8 0 -0.736404 0.047043 -0.378740 3 6 0 0.070245 1.201896 0.007867 4 6 0 1.507035 0.704204 -0.074430 5 6 0 1.372256 -0.762878 0.367027 6 1 0 -0.534028 -1.885112 0.336443 7 1 0 0.168567 -1.578953 -1.278641 8 1 0 -0.174620 2.009788 -0.682867 9 1 0 -0.218884 1.488216 1.023328 10 1 0 1.874077 0.763829 -1.104283 11 1 0 2.178410 1.285840 0.562285 12 1 0 2.205098 -1.388719 0.036678 13 1 0 1.307686 -0.828828 1.457961 14 5 0 -2.269640 0.005438 0.266812 15 1 0 -2.695200 1.112487 0.038469 16 1 0 -2.796129 -0.891034 -0.342640 17 1 0 -2.072662 -0.221392 1.434624 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2098795 3.0642446 2.3310276 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.7173490051 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 4.02D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000909 -0.001830 -0.002233 Ang= 0.35 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.109132112 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.001540793 0.001538430 0.000384593 2 8 0.000316997 0.000544354 0.000634579 3 6 -0.000542318 -0.000279042 -0.000074449 4 6 0.000144786 -0.000262544 -0.000335057 5 6 -0.000150031 -0.000608783 0.000370197 6 1 -0.000165681 -0.000241360 -0.000283749 7 1 -0.000141328 0.000162085 -0.000248429 8 1 -0.000033112 0.000534625 0.000130188 9 1 -0.000290037 0.000095876 0.000227501 10 1 0.000041204 -0.000352544 -0.000116057 11 1 -0.000145729 -0.000064633 -0.000067164 12 1 -0.000026313 0.000002233 0.000137114 13 1 0.000163913 -0.000204728 -0.000101107 14 5 0.000735014 -0.000617517 -0.003044773 15 1 -0.001031966 -0.000271817 -0.000665990 16 1 0.000291796 0.000381740 -0.000063791 17 1 -0.000707988 -0.000356376 0.003116393 ------------------------------------------------------------------- Cartesian Forces: Max 0.003116393 RMS 0.000768737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003188209 RMS 0.000463687 Search for a local minimum. Step number 27 out of a maximum of 102 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 23 24 25 26 27 DE= -8.19D-05 DEPred=-6.08D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 5.0454D+00 7.1066D-01 Trust test= 1.35D+00 RLast= 2.37D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00064 0.00294 0.00358 0.01056 0.02554 Eigenvalues --- 0.02854 0.04719 0.04914 0.04999 0.05129 Eigenvalues --- 0.05265 0.05576 0.06093 0.06334 0.06669 Eigenvalues --- 0.06769 0.07565 0.08951 0.09031 0.09150 Eigenvalues --- 0.09414 0.10076 0.11143 0.11742 0.14305 Eigenvalues --- 0.16466 0.20472 0.21291 0.21344 0.26042 Eigenvalues --- 0.26170 0.26795 0.27213 0.28071 0.33776 Eigenvalues --- 0.33840 0.33866 0.33880 0.34414 0.34436 Eigenvalues --- 0.34447 0.34558 0.38167 0.39952 0.50725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.41161253D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.05181 -0.55465 -0.65701 -0.08746 0.24730 Iteration 1 RMS(Cart)= 0.06473245 RMS(Int)= 0.00154967 Iteration 2 RMS(Cart)= 0.00201884 RMS(Int)= 0.00052303 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00052303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77548 -0.00114 0.00158 0.00088 0.00196 2.77745 R2 2.88353 0.00085 0.00254 0.00241 0.00498 2.88851 R3 2.05988 -0.00020 0.00107 -0.00026 0.00081 2.06070 R4 2.06562 0.00027 -0.00125 -0.00010 -0.00135 2.06427 R5 2.76044 -0.00033 -0.00619 -0.00201 -0.00853 2.75192 R6 3.14472 -0.00112 0.00317 -0.00652 -0.00335 3.14137 R7 2.87762 0.00040 -0.00384 0.00098 -0.00256 2.87506 R8 2.06124 0.00002 -0.00022 -0.00001 -0.00024 2.06100 R9 2.06727 0.00013 0.00179 0.00028 0.00207 2.06935 R10 2.90636 -0.00003 -0.00117 0.00176 0.00105 2.90741 R11 2.06912 0.00021 0.00072 -0.00036 0.00036 2.06947 R12 2.06530 -0.00006 -0.00009 -0.00005 -0.00013 2.06517 R13 2.06528 -0.00004 0.00033 -0.00031 0.00002 2.06531 R14 2.06893 -0.00009 0.00042 -0.00041 0.00001 2.06894 R15 2.28243 -0.00094 0.00056 -0.00023 0.00033 2.28276 R16 2.27732 0.00003 -0.00143 0.00052 -0.00091 2.27642 R17 2.27870 0.00319 0.00060 0.00140 0.00200 2.28069 A1 1.83560 0.00031 0.00404 0.00032 0.00193 1.83753 A2 1.86886 -0.00008 0.00281 0.00076 0.00444 1.87331 A3 1.86162 -0.00003 -0.00577 -0.00027 -0.00523 1.85639 A4 1.99780 -0.00001 -0.00392 -0.00268 -0.00603 1.99177 A5 1.97107 -0.00010 0.00378 0.00240 0.00675 1.97781 A6 1.91889 -0.00007 -0.00101 -0.00041 -0.00176 1.91712 A7 1.92695 -0.00019 0.00017 0.00122 -0.00068 1.92627 A8 2.02881 -0.00010 -0.00165 0.00431 0.00358 2.03239 A9 2.01073 0.00036 -0.00045 0.00587 0.00647 2.01720 A10 1.82176 0.00047 -0.00430 -0.00189 -0.00799 1.81378 A11 1.86920 -0.00048 -0.00181 -0.00105 -0.00205 1.86715 A12 1.88246 -0.00022 0.00713 -0.00003 0.00751 1.88997 A13 2.00387 0.00016 0.00107 0.00164 0.00306 2.00694 A14 1.96609 -0.00002 -0.00061 0.00116 0.00101 1.96710 A15 1.91201 0.00005 -0.00114 -0.00013 -0.00152 1.91049 A16 1.78602 -0.00051 -0.00009 -0.00097 -0.00170 1.78433 A17 1.92765 0.00016 -0.00377 0.00025 -0.00348 1.92417 A18 1.95432 0.00034 0.00174 0.00105 0.00310 1.95743 A19 1.92975 0.00025 -0.00172 0.00285 0.00111 1.93087 A20 1.97607 -0.00003 0.00215 -0.00270 -0.00019 1.97588 A21 1.88920 -0.00019 0.00140 -0.00038 0.00091 1.89012 A22 1.79565 -0.00018 0.00541 0.00305 0.00722 1.80287 A23 1.95585 0.00018 0.00025 -0.00148 -0.00070 1.95515 A24 1.92266 0.00008 -0.00059 0.00102 0.00064 1.92330 A25 1.97436 -0.00003 -0.00258 0.00038 -0.00187 1.97250 A26 1.92692 0.00004 0.00014 -0.00170 -0.00121 1.92571 A27 1.88772 -0.00008 -0.00231 -0.00112 -0.00365 1.88406 A28 1.80120 -0.00101 0.00381 -0.00259 0.00122 1.80242 A29 1.79767 0.00051 -0.00001 0.00027 0.00029 1.79796 A30 1.80276 0.00093 -0.00474 0.00359 -0.00112 1.80164 A31 2.01783 -0.00047 0.00215 -0.00043 0.00172 2.01955 A32 1.99662 0.00033 -0.00802 0.00254 -0.00548 1.99113 A33 2.00558 -0.00018 0.00642 -0.00302 0.00348 2.00905 D1 0.10400 -0.00005 -0.07206 -0.02826 -0.10021 0.00380 D2 -2.22829 -0.00030 -0.07017 -0.04249 -0.11273 -2.34102 D3 2.23600 0.00006 -0.07298 -0.03082 -0.10392 2.13209 D4 -0.09629 -0.00019 -0.07108 -0.04506 -0.11644 -0.21273 D5 -1.99339 -0.00008 -0.07566 -0.03105 -0.10639 -2.09978 D6 1.95750 -0.00032 -0.07377 -0.04529 -0.11891 1.83858 D7 -0.47670 -0.00015 0.05136 0.02052 0.07184 -0.40486 D8 -2.60300 -0.00009 0.05098 0.01895 0.06997 -2.53303 D9 1.57769 -0.00016 0.05414 0.02065 0.07462 1.65231 D10 -2.52288 -0.00025 0.04731 0.02082 0.06841 -2.45447 D11 1.63401 -0.00019 0.04693 0.01925 0.06653 1.70055 D12 -0.46849 -0.00026 0.05009 0.02095 0.07119 -0.39730 D13 1.54672 -0.00005 0.04878 0.02161 0.07017 1.61689 D14 -0.57957 0.00001 0.04840 0.02004 0.06830 -0.51128 D15 -2.68207 -0.00006 0.05156 0.02174 0.07295 -2.60913 D16 0.31769 0.00020 0.06301 0.02417 0.08703 0.40472 D17 2.44959 0.00038 0.06107 0.02455 0.08542 2.53501 D18 -1.77699 0.00007 0.06251 0.02382 0.08644 -1.69055 D19 2.65904 0.00021 0.06044 0.03749 0.09803 2.75707 D20 -1.49224 0.00040 0.05851 0.03787 0.09641 -1.39583 D21 0.56436 0.00009 0.05994 0.03715 0.09744 0.66180 D22 -3.13317 0.00046 0.01691 0.00780 0.02413 -3.10904 D23 -1.02736 -0.00026 0.02080 0.00638 0.02665 -1.00071 D24 1.06556 0.00012 0.02614 0.00460 0.03015 1.09570 D25 0.85614 0.00046 0.01870 -0.00496 0.01430 0.87044 D26 2.96196 -0.00026 0.02260 -0.00639 0.01681 2.97877 D27 -1.22832 0.00012 0.02794 -0.00816 0.02031 -1.20800 D28 -0.60268 -0.00022 -0.02843 -0.00977 -0.03778 -0.64046 D29 1.45206 -0.00014 -0.03215 -0.00689 -0.03894 1.41312 D30 -2.72432 -0.00004 -0.03181 -0.00650 -0.03809 -2.76242 D31 -2.64350 -0.00002 -0.02402 -0.00812 -0.03170 -2.67520 D32 -0.58876 0.00006 -0.02774 -0.00523 -0.03285 -0.62161 D33 1.51805 0.00016 -0.02740 -0.00484 -0.03201 1.48604 D34 1.43486 -0.00020 -0.02281 -0.01036 -0.03310 1.40176 D35 -2.79358 -0.00012 -0.02653 -0.00747 -0.03426 -2.82784 D36 -0.68678 -0.00003 -0.02618 -0.00708 -0.03341 -0.72019 D37 0.66096 -0.00014 -0.01409 -0.00649 -0.02093 0.64003 D38 2.77467 -0.00005 -0.01169 -0.00614 -0.01816 2.75651 D39 -1.39041 -0.00015 -0.01638 -0.00855 -0.02502 -1.41544 D40 -1.39228 -0.00015 -0.00891 -0.00752 -0.01649 -1.40876 D41 0.72143 -0.00007 -0.00651 -0.00717 -0.01372 0.70771 D42 2.83953 -0.00017 -0.01120 -0.00959 -0.02058 2.81895 D43 2.76762 -0.00006 -0.01098 -0.00722 -0.01836 2.74926 D44 -1.40186 0.00002 -0.00858 -0.00687 -0.01559 -1.41745 D45 0.71624 -0.00008 -0.01327 -0.00928 -0.02246 0.69379 Item Value Threshold Converged? Maximum Force 0.003188 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.215087 0.001800 NO RMS Displacement 0.064778 0.001200 NO Predicted change in Energy=-8.399462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.022412 0.620677 -0.157366 2 8 0 0.286158 1.283950 -0.246304 3 6 0 1.351899 0.349096 0.086738 4 6 0 0.739355 -1.016588 -0.186044 5 6 0 -0.717820 -0.816357 0.265221 6 1 0 -1.621554 1.179340 0.562397 7 1 0 -1.472372 0.693342 -1.150097 8 1 0 2.206873 0.604177 -0.540509 9 1 0 1.616713 0.490889 1.139784 10 1 0 0.783966 -1.245057 -1.256136 11 1 0 1.252572 -1.814262 0.356747 12 1 0 -1.407910 -1.532011 -0.188732 13 1 0 -0.796327 -0.915243 1.352754 14 5 0 0.403972 2.786242 0.455569 15 1 0 1.540238 3.117120 0.213405 16 1 0 -0.454982 3.416488 -0.106672 17 1 0 0.194230 2.562859 1.622915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.469761 0.000000 3 C 2.402227 1.456253 0.000000 4 C 2.405262 2.345527 1.521418 0.000000 5 C 1.528536 2.383468 2.381989 1.538535 0.000000 6 H 1.090474 2.074682 3.123617 3.310009 2.210850 7 H 1.092364 2.063514 3.102382 2.957194 2.202650 8 H 3.251977 2.058590 1.090635 2.214979 3.349768 9 H 2.943540 2.078596 1.095052 2.190905 2.814924 10 H 2.819798 2.768294 2.160366 1.095119 2.180292 11 H 3.371764 3.300991 2.182404 1.092839 2.210573 12 H 2.187157 3.286764 3.351267 2.208261 1.092913 13 H 2.165785 2.926638 2.795751 2.176348 1.094837 14 B 2.664570 1.662344 2.640887 3.871133 3.778011 15 H 3.596787 2.268162 2.777314 4.229482 4.535830 16 H 2.853262 2.261969 3.565266 4.591830 4.257272 17 H 2.902015 2.266724 2.932710 4.047461 3.754234 6 7 8 9 10 6 H 0.000000 7 H 1.786361 0.000000 8 H 4.025428 3.730468 0.000000 9 H 3.360612 3.850583 1.784519 0.000000 10 H 3.869276 2.976524 2.440584 3.073664 0.000000 11 H 4.155062 3.997996 2.750383 2.461598 1.773409 12 H 2.821571 2.424989 4.213514 3.873684 2.454795 13 H 2.385989 3.051040 3.861643 2.800951 3.067966 14 B 2.587721 3.237138 3.000672 2.684686 4.396101 15 H 3.724743 4.099958 2.706967 2.785878 4.664770 16 H 2.610243 3.088582 3.896509 3.795353 4.958453 17 H 2.517120 3.736610 3.545078 2.559285 4.810088 11 12 13 14 15 11 H 0.000000 12 H 2.730454 0.000000 13 H 2.449132 1.769354 0.000000 14 B 4.679158 4.727087 3.993325 0.000000 15 H 4.941844 5.519756 4.797666 1.207984 0.000000 16 H 5.521887 5.040084 4.583702 1.204627 2.042786 17 H 4.677869 4.755721 3.626483 1.206892 2.026243 16 17 16 H 0.000000 17 H 2.035099 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049224 -1.195696 -0.211981 2 8 0 -0.731898 0.040905 -0.356437 3 6 0 0.061401 1.192027 0.051321 4 6 0 1.499167 0.720566 -0.107629 5 6 0 1.409177 -0.752540 0.327057 6 1 0 -0.503887 -1.852711 0.459982 7 1 0 0.103435 -1.643447 -1.206888 8 1 0 -0.225546 2.021863 -0.595609 9 1 0 -0.191922 1.433758 1.088882 10 1 0 1.808932 0.795470 -1.155351 11 1 0 2.194433 1.306741 0.498424 12 1 0 2.224946 -1.364599 -0.065833 13 1 0 1.425980 -0.828688 1.419114 14 5 0 -2.290870 0.003390 0.219398 15 1 0 -2.712619 1.102770 -0.050261 16 1 0 -2.783987 -0.909975 -0.391934 17 1 0 -2.144045 -0.191513 1.401364 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3020211 3.0419459 2.3049224 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.5934131153 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 3.89D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.001648 -0.003359 -0.003333 Ang= 0.57 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.109268983 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.001956761 0.001651394 0.000238650 2 8 -0.000462419 0.001299346 0.000540785 3 6 0.000202740 -0.000723654 -0.000059695 4 6 0.000058494 -0.000381607 -0.000505017 5 6 -0.000294748 -0.000788411 0.000537480 6 1 -0.000134384 -0.000073658 -0.000217009 7 1 -0.000149958 0.000078833 -0.000256010 8 1 -0.000113770 0.000477440 0.000115545 9 1 -0.000352696 0.000116243 0.000116674 10 1 0.000088648 -0.000369158 0.000046353 11 1 -0.000194334 -0.000072940 -0.000003608 12 1 -0.000004735 0.000055599 0.000091552 13 1 0.000273767 -0.000138485 -0.000189693 14 5 0.001097132 -0.001265020 -0.002138889 15 1 -0.001118072 -0.000282357 -0.000907257 16 1 0.000124637 0.000455922 -0.000083874 17 1 -0.000977062 -0.000039486 0.002674012 ------------------------------------------------------------------- Cartesian Forces: Max 0.002674012 RMS 0.000761161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002766923 RMS 0.000473654 Search for a local minimum. Step number 28 out of a maximum of 102 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 27 28 DE= -1.37D-04 DEPred=-8.40D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-01 DXNew= 5.0454D+00 1.2937D+00 Trust test= 1.63D+00 RLast= 4.31D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00054 0.00299 0.00348 0.01044 0.02541 Eigenvalues --- 0.02805 0.04695 0.04917 0.04993 0.05166 Eigenvalues --- 0.05285 0.05564 0.06074 0.06383 0.06687 Eigenvalues --- 0.06807 0.07379 0.08962 0.09012 0.09158 Eigenvalues --- 0.09421 0.09816 0.11124 0.11739 0.14342 Eigenvalues --- 0.16342 0.20205 0.21275 0.21423 0.26046 Eigenvalues --- 0.26120 0.26760 0.27216 0.28135 0.32794 Eigenvalues --- 0.33831 0.33868 0.33886 0.34267 0.34440 Eigenvalues --- 0.34447 0.34562 0.35028 0.38527 0.41224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-4.21131868D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.70465 -3.50681 1.26704 0.56763 -0.03251 Iteration 1 RMS(Cart)= 0.04909048 RMS(Int)= 0.00097698 Iteration 2 RMS(Cart)= 0.00124460 RMS(Int)= 0.00035475 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00035475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77745 -0.00159 -0.00332 -0.00136 -0.00439 2.77305 R2 2.88851 0.00097 0.00558 0.00138 0.00683 2.89535 R3 2.06070 -0.00010 -0.00045 0.00114 0.00069 2.06139 R4 2.06427 0.00029 0.00036 -0.00048 -0.00012 2.06415 R5 2.75192 0.00041 -0.00492 0.00204 -0.00260 2.74932 R6 3.14137 -0.00127 -0.01654 -0.00526 -0.02180 3.11957 R7 2.87506 0.00053 0.00089 0.00062 0.00150 2.87656 R8 2.06100 -0.00004 -0.00004 -0.00047 -0.00050 2.06050 R9 2.06935 0.00003 0.00120 0.00028 0.00147 2.07082 R10 2.90741 -0.00002 0.00310 -0.00203 0.00065 2.90806 R11 2.06947 0.00004 0.00037 -0.00062 -0.00025 2.06923 R12 2.06517 -0.00004 -0.00019 0.00011 -0.00008 2.06509 R13 2.06531 -0.00007 -0.00032 0.00016 -0.00015 2.06515 R14 2.06894 -0.00019 -0.00050 -0.00050 -0.00100 2.06794 R15 2.28276 -0.00095 -0.00262 -0.00057 -0.00319 2.27957 R16 2.27642 0.00019 0.00000 0.00123 0.00123 2.27765 R17 2.28069 0.00277 0.01269 -0.00167 0.01102 2.29172 A1 1.83753 0.00043 -0.00014 0.00187 0.00321 1.84074 A2 1.87331 -0.00023 0.00515 -0.00071 0.00407 1.87738 A3 1.85639 0.00000 -0.00161 -0.00216 -0.00438 1.85201 A4 1.99177 0.00001 -0.00183 -0.00104 -0.00329 1.98848 A5 1.97781 -0.00017 0.00220 0.00133 0.00325 1.98106 A6 1.91712 -0.00003 -0.00331 0.00053 -0.00258 1.91454 A7 1.92627 -0.00026 -0.00295 -0.00324 -0.00483 1.92144 A8 2.03239 -0.00030 0.00312 -0.00347 -0.00107 2.03132 A9 2.01720 0.00058 0.01283 0.00131 0.01355 2.03075 A10 1.81378 0.00041 -0.00325 -0.00158 -0.00339 1.81039 A11 1.86715 -0.00040 -0.00347 -0.00072 -0.00472 1.86243 A12 1.88997 -0.00027 0.00078 0.00034 0.00074 1.89071 A13 2.00694 0.00020 0.00586 0.00152 0.00704 2.01397 A14 1.96710 -0.00005 0.00024 -0.00034 -0.00045 1.96665 A15 1.91049 0.00006 -0.00079 0.00058 -0.00001 1.91048 A16 1.78433 -0.00058 -0.00162 -0.00147 -0.00268 1.78165 A17 1.92417 0.00020 0.00099 0.00098 0.00203 1.92621 A18 1.95743 0.00037 0.00109 0.00077 0.00156 1.95899 A19 1.93087 0.00028 0.00410 0.00010 0.00421 1.93507 A20 1.97588 -0.00004 -0.00309 -0.00104 -0.00433 1.97155 A21 1.89012 -0.00021 -0.00129 0.00062 -0.00061 1.88951 A22 1.80287 -0.00010 0.00376 0.00075 0.00511 1.80798 A23 1.95515 0.00013 -0.00102 0.00189 0.00051 1.95565 A24 1.92330 0.00007 0.00229 -0.00140 0.00091 1.92421 A25 1.97250 -0.00005 0.00075 -0.00094 -0.00023 1.97227 A26 1.92571 -0.00003 -0.00262 -0.00203 -0.00495 1.92076 A27 1.88406 -0.00002 -0.00291 0.00155 -0.00126 1.88280 A28 1.80242 -0.00111 -0.00454 0.00285 -0.00170 1.80072 A29 1.79796 0.00046 0.00476 -0.00160 0.00316 1.80112 A30 1.80164 0.00100 0.00722 0.00220 0.00941 1.81105 A31 2.01955 -0.00051 -0.00852 0.00012 -0.00839 2.01116 A32 1.99113 0.00067 0.00120 0.00602 0.00720 1.99833 A33 2.00905 -0.00042 0.00184 -0.00864 -0.00681 2.00224 D1 0.00380 0.00002 -0.05265 -0.01910 -0.07178 -0.06798 D2 -2.34102 -0.00028 -0.07196 -0.01415 -0.08597 -2.42699 D3 2.13209 0.00014 -0.05221 -0.01967 -0.07177 2.06031 D4 -0.21273 -0.00015 -0.07151 -0.01473 -0.08596 -0.29869 D5 -2.09978 0.00000 -0.05431 -0.02051 -0.07498 -2.17476 D6 1.83858 -0.00030 -0.07361 -0.01556 -0.08916 1.74942 D7 -0.40486 -0.00020 0.04284 0.01165 0.05474 -0.35012 D8 -2.53303 -0.00014 0.04012 0.01130 0.05154 -2.48149 D9 1.65231 -0.00025 0.04290 0.00905 0.05217 1.70448 D10 -2.45447 -0.00020 0.03764 0.01187 0.04947 -2.40500 D11 1.70055 -0.00014 0.03492 0.01152 0.04627 1.74682 D12 -0.39730 -0.00025 0.03770 0.00927 0.04691 -0.35040 D13 1.61689 -0.00002 0.04199 0.01087 0.05310 1.66999 D14 -0.51128 0.00003 0.03926 0.01053 0.04990 -0.46138 D15 -2.60913 -0.00008 0.04204 0.00827 0.05054 -2.55859 D16 0.40472 0.00014 0.04054 0.01822 0.05894 0.46366 D17 2.53501 0.00040 0.04401 0.01881 0.06303 2.59804 D18 -1.69055 0.00011 0.04168 0.01928 0.06088 -1.62967 D19 2.75707 0.00001 0.05488 0.01098 0.06588 2.82295 D20 -1.39583 0.00026 0.05835 0.01157 0.06997 -1.32586 D21 0.66180 -0.00002 0.05602 0.01204 0.06782 0.72962 D22 -3.10904 0.00054 0.04271 0.00208 0.04523 -3.06381 D23 -1.00071 -0.00029 0.03341 0.00273 0.03656 -0.96416 D24 1.09570 -0.00016 0.04032 -0.00657 0.03416 1.12986 D25 0.87044 0.00063 0.02987 0.00949 0.03895 0.90939 D26 2.97877 -0.00020 0.02058 0.01013 0.03028 3.00904 D27 -1.20800 -0.00007 0.02748 0.00083 0.02788 -1.18012 D28 -0.64046 -0.00014 -0.01069 -0.01021 -0.02117 -0.66164 D29 1.41312 -0.00004 -0.00633 -0.01045 -0.01685 1.39627 D30 -2.76242 0.00008 -0.00658 -0.00846 -0.01516 -2.77758 D31 -2.67520 -0.00001 -0.00745 -0.00909 -0.01682 -2.69202 D32 -0.62161 0.00008 -0.00310 -0.00933 -0.01250 -0.63411 D33 1.48604 0.00020 -0.00334 -0.00734 -0.01081 1.47522 D34 1.40176 -0.00024 -0.01160 -0.01092 -0.02253 1.37923 D35 -2.82784 -0.00014 -0.00725 -0.01116 -0.01821 -2.84605 D36 -0.72019 -0.00002 -0.00749 -0.00917 -0.01652 -0.73671 D37 0.64003 -0.00012 -0.02110 -0.00147 -0.02222 0.61781 D38 2.75651 -0.00006 -0.01954 0.00080 -0.01845 2.73807 D39 -1.41544 -0.00013 -0.02463 0.00069 -0.02375 -1.43919 D40 -1.40876 -0.00015 -0.02321 -0.00185 -0.02498 -1.43375 D41 0.70771 -0.00009 -0.02165 0.00042 -0.02121 0.68651 D42 2.81895 -0.00016 -0.02674 0.00031 -0.02652 2.79243 D43 2.74926 -0.00006 -0.02237 -0.00199 -0.02421 2.72504 D44 -1.41745 0.00000 -0.02082 0.00028 -0.02043 -1.43788 D45 0.69379 -0.00008 -0.02591 0.00017 -0.02574 0.66804 Item Value Threshold Converged? Maximum Force 0.002767 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.186650 0.001800 NO RMS Displacement 0.049170 0.001200 NO Predicted change in Energy=-5.144479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019921 0.625838 -0.117505 2 8 0 0.289902 1.278167 -0.227964 3 6 0 1.345841 0.342128 0.126292 4 6 0 0.744207 -1.019074 -0.193537 5 6 0 -0.720660 -0.833659 0.239986 6 1 0 -1.590497 1.159790 0.643591 7 1 0 -1.501488 0.746116 -1.090513 8 1 0 2.220003 0.617424 -0.464434 9 1 0 1.571753 0.464508 1.191578 10 1 0 0.810498 -1.222134 -1.267489 11 1 0 1.247353 -1.829350 0.339853 12 1 0 -1.404144 -1.526325 -0.257353 13 1 0 -0.814616 -0.986091 1.319545 14 5 0 0.410302 2.795146 0.411914 15 1 0 1.530164 3.130833 0.114635 16 1 0 -0.471890 3.399255 -0.144402 17 1 0 0.235789 2.622093 1.599474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.467437 0.000000 3 C 2.395154 1.454879 0.000000 4 C 2.413227 2.341984 1.522211 0.000000 5 C 1.532152 2.387472 2.380300 1.538881 0.000000 6 H 1.090838 2.075939 3.091642 3.301374 2.212092 7 H 1.092299 2.058190 3.122676 2.993928 2.208078 8 H 3.258457 2.053726 1.090369 2.220244 3.354005 9 H 2.908007 2.078529 1.095832 2.191893 2.801058 10 H 2.843923 2.757378 2.162437 1.094989 2.183538 11 H 3.373079 3.300877 2.184176 1.092799 2.207815 12 H 2.190659 3.276557 3.346747 2.208345 1.092832 13 H 2.169235 2.956621 2.802783 2.172656 1.094309 14 B 2.651740 1.650808 2.640854 3.876382 3.804847 15 H 3.582154 2.255658 2.794814 4.234905 4.560605 16 H 2.827172 2.255288 3.566994 4.582895 4.257605 17 H 2.917167 2.269052 2.932699 4.090412 3.834740 6 7 8 9 10 6 H 0.000000 7 H 1.784983 0.000000 8 H 4.005220 3.775981 0.000000 9 H 3.283829 3.838236 1.784933 0.000000 10 H 3.884658 3.041481 2.452667 3.077545 0.000000 11 H 4.132869 4.029280 2.753113 2.468290 1.772880 12 H 2.839302 2.422316 4.215802 3.862484 2.453069 13 H 2.379855 3.046426 3.868172 2.795599 3.064223 14 B 2.594467 3.179741 2.964031 2.718220 4.372538 15 H 3.728717 4.041061 2.669911 2.875905 4.623473 16 H 2.624389 2.999057 3.884236 3.817599 4.925756 17 H 2.527323 3.711260 3.495071 2.570283 4.829891 11 12 13 14 15 11 H 0.000000 12 H 2.734761 0.000000 13 H 2.433639 1.768050 0.000000 14 B 4.700193 4.734474 4.077006 0.000000 15 H 4.973341 5.517033 4.888647 1.206297 0.000000 16 H 5.525270 5.014298 4.635932 1.205279 2.036509 17 H 4.735531 4.831827 3.768382 1.212725 2.034447 16 17 16 H 0.000000 17 H 2.036147 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038535 -1.195556 -0.173907 2 8 0 -0.731924 0.042559 -0.337718 3 6 0 0.063386 1.185560 0.083831 4 6 0 1.498611 0.725344 -0.129372 5 6 0 1.428994 -0.752780 0.293068 6 1 0 -0.491775 -1.820524 0.545895 7 1 0 0.041856 -1.682155 -1.151826 8 1 0 -0.252610 2.030408 -0.528772 9 1 0 -0.161967 1.392970 1.135993 10 1 0 1.775263 0.816807 -1.184881 11 1 0 2.211118 1.304867 0.462824 12 1 0 2.222799 -1.360799 -0.147918 13 1 0 1.507345 -0.836055 1.381386 14 5 0 -2.297671 0.006805 0.184132 15 1 0 -2.720666 1.088642 -0.141220 16 1 0 -2.765778 -0.929003 -0.414062 17 1 0 -2.198993 -0.155057 1.381949 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3744304 3.0314716 2.2924621 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.6351878087 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 3.80D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000503 -0.002435 -0.000147 Ang= 0.29 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.109396042 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000562471 0.000595064 -0.000342815 2 8 -0.000909291 -0.000339855 0.000343288 3 6 0.000719703 -0.000441852 0.000150380 4 6 0.000210780 0.000241486 -0.000363747 5 6 -0.000208645 -0.000070739 0.000268040 6 1 -0.000055022 -0.000068417 -0.000067448 7 1 -0.000255987 -0.000046925 0.000022956 8 1 -0.000000232 0.000032745 0.000046121 9 1 -0.000148062 -0.000034512 -0.000072435 10 1 0.000061753 -0.000011035 0.000030065 11 1 0.000045261 0.000056485 -0.000003224 12 1 0.000016861 0.000124536 0.000023975 13 1 -0.000084639 0.000005373 0.000063186 14 5 0.000436279 -0.000224171 -0.000004651 15 1 -0.000183122 0.000015362 -0.000288194 16 1 0.000001106 0.000153779 -0.000156495 17 1 -0.000209213 0.000012676 0.000350995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909291 RMS 0.000267957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000496983 RMS 0.000127633 Search for a local minimum. Step number 29 out of a maximum of 102 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 28 29 DE= -1.27D-04 DEPred=-5.14D-05 R= 2.47D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 5.0454D+00 9.6434D-01 Trust test= 2.47D+00 RLast= 3.21D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00052 0.00298 0.00350 0.01028 0.02523 Eigenvalues --- 0.02776 0.04709 0.04894 0.05000 0.05074 Eigenvalues --- 0.05269 0.05500 0.06061 0.06321 0.06643 Eigenvalues --- 0.06777 0.07070 0.08451 0.08974 0.09060 Eigenvalues --- 0.09197 0.09440 0.11120 0.11697 0.14306 Eigenvalues --- 0.15577 0.20377 0.21145 0.21500 0.26015 Eigenvalues --- 0.26065 0.26423 0.26851 0.28009 0.28384 Eigenvalues --- 0.33815 0.33845 0.33877 0.33972 0.34427 Eigenvalues --- 0.34445 0.34467 0.34582 0.38384 0.40006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-4.43945926D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93915 0.72540 -1.16005 0.33492 0.16058 Iteration 1 RMS(Cart)= 0.02422676 RMS(Int)= 0.00023753 Iteration 2 RMS(Cart)= 0.00029577 RMS(Int)= 0.00010776 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77305 -0.00050 -0.00032 -0.00149 -0.00190 2.77116 R2 2.89535 0.00007 0.00209 0.00017 0.00224 2.89758 R3 2.06139 -0.00005 -0.00002 0.00033 0.00030 2.06169 R4 2.06415 0.00009 -0.00013 -0.00003 -0.00016 2.06398 R5 2.74932 0.00045 -0.00280 0.00164 -0.00120 2.74812 R6 3.11957 -0.00007 -0.00404 -0.00026 -0.00430 3.11528 R7 2.87656 -0.00029 -0.00031 -0.00083 -0.00102 2.87554 R8 2.06050 -0.00001 -0.00002 -0.00016 -0.00019 2.06031 R9 2.07082 -0.00011 0.00063 -0.00029 0.00035 2.07117 R10 2.90806 0.00037 0.00102 0.00084 0.00191 2.90997 R11 2.06923 -0.00002 0.00019 -0.00037 -0.00018 2.06905 R12 2.06509 -0.00002 -0.00007 0.00001 -0.00007 2.06502 R13 2.06515 -0.00010 -0.00008 -0.00019 -0.00027 2.06488 R14 2.06794 0.00007 -0.00008 0.00004 -0.00004 2.06791 R15 2.27957 -0.00010 -0.00050 -0.00003 -0.00053 2.27904 R16 2.27765 0.00015 -0.00025 0.00092 0.00067 2.27832 R17 2.29172 0.00037 0.00335 -0.00095 0.00240 2.29412 A1 1.84074 -0.00011 0.00010 -0.00079 -0.00120 1.83954 A2 1.87738 0.00007 0.00208 -0.00026 0.00202 1.87940 A3 1.85201 0.00017 -0.00115 0.00203 0.00102 1.85303 A4 1.98848 -0.00002 -0.00141 -0.00073 -0.00206 1.98643 A5 1.98106 -0.00002 0.00165 0.00037 0.00216 1.98322 A6 1.91454 -0.00007 -0.00112 -0.00045 -0.00164 1.91290 A7 1.92144 0.00025 -0.00071 0.00079 -0.00039 1.92105 A8 2.03132 -0.00007 0.00161 0.00053 0.00224 2.03357 A9 2.03075 -0.00011 0.00395 0.00094 0.00510 2.03585 A10 1.81039 -0.00018 -0.00222 -0.00209 -0.00457 1.80582 A11 1.86243 0.00008 -0.00108 0.00072 -0.00018 1.86225 A12 1.89071 0.00000 0.00154 0.00005 0.00162 1.89232 A13 2.01397 0.00002 0.00182 0.00055 0.00239 2.01636 A14 1.96665 0.00007 0.00030 -0.00003 0.00035 1.96700 A15 1.91048 0.00000 -0.00049 0.00067 0.00013 1.91061 A16 1.78165 -0.00004 -0.00067 -0.00029 -0.00110 1.78055 A17 1.92621 0.00006 -0.00044 -0.00013 -0.00053 1.92568 A18 1.95899 -0.00009 0.00079 -0.00059 0.00023 1.95922 A19 1.93507 0.00004 0.00111 0.00070 0.00180 1.93687 A20 1.97155 0.00005 -0.00063 0.00004 -0.00048 1.97107 A21 1.88951 -0.00002 -0.00016 0.00025 0.00006 1.88957 A22 1.80798 0.00001 0.00202 0.00015 0.00182 1.80980 A23 1.95565 -0.00010 -0.00043 -0.00043 -0.00076 1.95489 A24 1.92421 0.00004 0.00073 -0.00052 0.00032 1.92452 A25 1.97227 0.00003 -0.00010 -0.00043 -0.00040 1.97186 A26 1.92076 0.00003 -0.00066 0.00062 0.00003 1.92079 A27 1.88280 0.00000 -0.00142 0.00058 -0.00090 1.88191 A28 1.80072 -0.00018 -0.00098 0.00007 -0.00091 1.79981 A29 1.80112 0.00002 0.00121 -0.00098 0.00022 1.80134 A30 1.81105 0.00017 0.00129 0.00052 0.00181 1.81285 A31 2.01116 -0.00018 -0.00161 -0.00102 -0.00264 2.00852 A32 1.99833 0.00022 -0.00112 0.00363 0.00252 2.00084 A33 2.00224 -0.00004 0.00160 -0.00231 -0.00072 2.00152 D1 -0.06798 0.00004 -0.02899 -0.00479 -0.03372 -0.10170 D2 -2.42699 0.00001 -0.03578 -0.00760 -0.04333 -2.47032 D3 2.06031 -0.00001 -0.02951 -0.00621 -0.03573 2.02458 D4 -0.29869 -0.00004 -0.03630 -0.00902 -0.04534 -0.34403 D5 -2.17476 0.00003 -0.03037 -0.00583 -0.03612 -2.21088 D6 1.74942 0.00000 -0.03716 -0.00863 -0.04573 1.70369 D7 -0.35012 -0.00005 0.02187 0.00237 0.02427 -0.32585 D8 -2.48149 -0.00005 0.02095 0.00303 0.02402 -2.45747 D9 1.70448 0.00000 0.02253 0.00293 0.02545 1.72993 D10 -2.40500 -0.00005 0.02003 0.00359 0.02370 -2.38130 D11 1.74682 -0.00004 0.01911 0.00425 0.02345 1.77027 D12 -0.35040 0.00000 0.02069 0.00415 0.02487 -0.32552 D13 1.66999 0.00008 0.02140 0.00452 0.02589 1.69588 D14 -0.46138 0.00008 0.02048 0.00518 0.02564 -0.43574 D15 -2.55859 0.00013 0.02206 0.00508 0.02706 -2.53153 D16 0.46366 0.00007 0.02407 0.00531 0.02939 0.49305 D17 2.59804 0.00004 0.02452 0.00522 0.02973 2.62776 D18 -1.62967 0.00008 0.02418 0.00641 0.03062 -1.59905 D19 2.82295 0.00012 0.02965 0.00791 0.03760 2.86055 D20 -1.32586 0.00009 0.03009 0.00782 0.03794 -1.28792 D21 0.72962 0.00013 0.02975 0.00901 0.03883 0.76845 D22 -3.06381 0.00027 0.01382 0.00067 0.01442 -3.04939 D23 -0.96416 0.00000 0.01214 -0.00084 0.01123 -0.95293 D24 1.12986 0.00003 0.01493 -0.00360 0.01127 1.14113 D25 0.90939 0.00007 0.00888 -0.00223 0.00672 0.91611 D26 3.00904 -0.00019 0.00720 -0.00374 0.00353 3.01257 D27 -1.18012 -0.00016 0.00999 -0.00650 0.00357 -1.17656 D28 -0.66164 0.00001 -0.00894 -0.00319 -0.01201 -0.67365 D29 1.39627 0.00006 -0.00820 -0.00259 -0.01075 1.38552 D30 -2.77758 0.00002 -0.00819 -0.00276 -0.01088 -2.78846 D31 -2.69202 0.00002 -0.00715 -0.00298 -0.01002 -2.70205 D32 -0.63411 0.00007 -0.00641 -0.00238 -0.00877 -0.64288 D33 1.47522 0.00002 -0.00640 -0.00255 -0.00890 1.46632 D34 1.37923 -0.00006 -0.00829 -0.00438 -0.01262 1.36661 D35 -2.84605 -0.00001 -0.00755 -0.00378 -0.01137 -2.85741 D36 -0.73671 -0.00006 -0.00754 -0.00395 -0.01150 -0.74821 D37 0.61781 0.00015 -0.00823 0.00114 -0.00711 0.61070 D38 2.73807 0.00004 -0.00752 0.00048 -0.00708 2.73099 D39 -1.43919 0.00008 -0.00988 0.00138 -0.00848 -1.44767 D40 -1.43375 0.00008 -0.00786 0.00114 -0.00670 -1.44045 D41 0.68651 -0.00002 -0.00714 0.00048 -0.00666 0.67985 D42 2.79243 0.00002 -0.00950 0.00138 -0.00806 2.78437 D43 2.72504 0.00004 -0.00802 0.00027 -0.00776 2.71729 D44 -1.43788 -0.00006 -0.00731 -0.00039 -0.00772 -1.44561 D45 0.66804 -0.00002 -0.00967 0.00051 -0.00912 0.65892 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.078736 0.001800 NO RMS Displacement 0.024245 0.001200 NO Predicted change in Energy=-1.571213D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020936 0.626203 -0.096975 2 8 0 0.289475 1.273372 -0.217057 3 6 0 1.342713 0.338920 0.146688 4 6 0 0.747148 -1.018155 -0.198456 5 6 0 -0.721634 -0.841848 0.229160 6 1 0 -1.577108 1.146458 0.684233 7 1 0 -1.519578 0.768246 -1.058279 8 1 0 2.225770 0.623838 -0.425780 9 1 0 1.549815 0.450037 1.217209 10 1 0 0.822360 -1.204004 -1.274838 11 1 0 1.248166 -1.835479 0.326036 12 1 0 -1.401337 -1.523074 -0.288435 13 1 0 -0.823418 -1.019714 1.304089 14 5 0 0.414276 2.800939 0.390089 15 1 0 1.529969 3.131300 0.072969 16 1 0 -0.473116 3.393721 -0.170887 17 1 0 0.250031 2.653904 1.583903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.466432 0.000000 3 C 2.393479 1.454243 0.000000 4 C 2.416678 2.336858 1.521668 0.000000 5 C 1.533336 2.386547 2.379610 1.539889 0.000000 6 H 1.090999 2.076671 3.076757 3.296492 2.211852 7 H 1.092212 2.058028 3.135120 3.011407 2.210570 8 H 3.263313 2.052973 1.090269 2.221293 3.356243 9 H 2.892555 2.079292 1.096017 2.191796 2.793687 10 H 2.852150 2.745953 2.161508 1.094895 2.185654 11 H 3.374558 3.298332 2.183830 1.092762 2.208348 12 H 2.191062 3.268646 3.344572 2.208852 1.092689 13 H 2.170491 2.968275 2.806704 2.173550 1.094289 14 B 2.650762 1.648534 2.642495 3.878488 3.819173 15 H 3.579316 2.252740 2.799622 4.231366 4.569465 16 H 2.822184 2.253787 3.567899 4.577604 4.261671 17 H 2.924428 2.269556 2.935762 4.111928 3.872950 6 7 8 9 10 6 H 0.000000 7 H 1.784013 0.000000 8 H 3.995890 3.801123 0.000000 9 H 3.247571 3.834094 1.785086 0.000000 10 H 3.888455 3.069420 2.455904 3.078204 0.000000 11 H 4.123401 4.044270 2.751214 2.471591 1.772814 12 H 2.846644 2.420081 4.217108 3.856090 2.453492 13 H 2.375831 3.043390 3.871854 2.792840 3.064867 14 B 2.605655 3.157436 2.947358 2.738670 4.356384 15 H 3.737267 4.020383 2.649576 2.915278 4.594796 16 H 2.645792 2.962375 3.875720 3.832014 4.902656 17 H 2.533818 3.697072 3.473261 2.584751 4.835640 11 12 13 14 15 11 H 0.000000 12 H 2.737707 0.000000 13 H 2.431773 1.767340 0.000000 14 B 4.711247 4.738558 4.118819 0.000000 15 H 4.981199 5.512383 4.927981 1.206016 0.000000 16 H 5.527592 5.005026 4.666548 1.205632 2.034866 17 H 4.767921 4.866191 3.837455 1.213996 2.036926 16 17 16 H 0.000000 17 H 2.037046 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036539 -1.196945 -0.155064 2 8 0 -0.729925 0.041343 -0.327104 3 6 0 0.063229 1.182667 0.100807 4 6 0 1.495551 0.729561 -0.141312 5 6 0 1.438510 -0.751239 0.277303 6 1 0 -0.480581 -1.806263 0.587634 7 1 0 0.017137 -1.703586 -1.122465 8 1 0 -0.267071 2.034467 -0.494194 9 1 0 -0.146923 1.373102 1.159497 10 1 0 1.751564 0.827597 -1.201332 11 1 0 2.216821 1.308978 0.440215 12 1 0 2.221592 -1.356072 -0.186301 13 1 0 1.546143 -0.838722 1.362766 14 5 0 -2.302814 0.007743 0.165395 15 1 0 -2.720663 1.085327 -0.179119 16 1 0 -2.759341 -0.933065 -0.434617 17 1 0 -2.228174 -0.145489 1.367366 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4001951 3.0269636 2.2865374 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.6344881530 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 3.75D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000197 -0.001084 -0.000550 Ang= 0.14 deg. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.109409832 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000536623 0.000208694 -0.000134425 2 8 -0.000769142 0.000035550 0.000038378 3 6 0.000392572 -0.000311892 0.000027762 4 6 0.000072696 0.000072695 0.000059212 5 6 -0.000117400 -0.000199463 -0.000025804 6 1 -0.000013377 0.000039904 0.000029910 7 1 -0.000037528 -0.000001886 0.000014536 8 1 -0.000071264 0.000024102 -0.000033035 9 1 -0.000072466 -0.000028576 -0.000056611 10 1 -0.000054408 0.000043810 0.000029335 11 1 -0.000001367 -0.000012146 0.000021056 12 1 0.000031593 0.000001242 -0.000019198 13 1 -0.000022156 0.000043554 0.000034186 14 5 0.000178152 -0.000101927 0.000358785 15 1 0.000010840 0.000082226 -0.000100807 16 1 -0.000012868 0.000042884 -0.000070978 17 1 -0.000050502 0.000061228 -0.000172303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769142 RMS 0.000173028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412863 RMS 0.000069664 Search for a local minimum. Step number 30 out of a maximum of 102 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 28 29 30 DE= -1.38D-05 DEPred=-1.57D-05 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 5.0454D+00 4.7108D-01 Trust test= 8.78D-01 RLast= 1.57D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00060 0.00301 0.00358 0.01002 0.02527 Eigenvalues --- 0.02786 0.04696 0.04862 0.05033 0.05041 Eigenvalues --- 0.05265 0.05440 0.06055 0.06265 0.06682 Eigenvalues --- 0.06851 0.07066 0.08127 0.08971 0.09044 Eigenvalues --- 0.09203 0.09440 0.11130 0.11689 0.14311 Eigenvalues --- 0.15770 0.20591 0.21302 0.21649 0.26021 Eigenvalues --- 0.26169 0.26277 0.26963 0.27934 0.28430 Eigenvalues --- 0.33796 0.33839 0.33877 0.33990 0.34426 Eigenvalues --- 0.34445 0.34467 0.34610 0.38431 0.39867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-9.83453419D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08819 -0.10763 0.04698 -0.15270 0.12516 Iteration 1 RMS(Cart)= 0.00136353 RMS(Int)= 0.00009127 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00009126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77116 -0.00041 -0.00039 -0.00140 -0.00170 2.76945 R2 2.89758 0.00013 0.00001 0.00055 0.00053 2.89812 R3 2.06169 0.00004 -0.00006 0.00020 0.00014 2.06183 R4 2.06398 0.00001 0.00009 0.00001 0.00011 2.06409 R5 2.74812 0.00033 0.00025 0.00044 0.00077 2.74889 R6 3.11528 0.00010 -0.00051 0.00057 0.00006 3.11534 R7 2.87554 -0.00010 0.00013 -0.00004 0.00005 2.87559 R8 2.06031 -0.00003 0.00001 -0.00009 -0.00007 2.06024 R9 2.07117 -0.00007 -0.00009 -0.00015 -0.00023 2.07094 R10 2.90997 0.00000 0.00029 -0.00007 0.00012 2.91009 R11 2.06905 -0.00004 -0.00003 -0.00010 -0.00013 2.06892 R12 2.06502 0.00002 0.00000 0.00005 0.00005 2.06507 R13 2.06488 -0.00001 -0.00004 0.00000 -0.00004 2.06484 R14 2.06791 0.00003 -0.00002 0.00007 0.00005 2.06796 R15 2.27904 0.00005 -0.00015 0.00017 0.00003 2.27907 R16 2.27832 0.00007 0.00011 0.00021 0.00032 2.27863 R17 2.29412 -0.00017 0.00043 -0.00062 -0.00019 2.29393 A1 1.83954 0.00012 -0.00032 0.00057 0.00065 1.84019 A2 1.87940 -0.00004 0.00004 -0.00016 -0.00025 1.87916 A3 1.85303 -0.00003 0.00043 0.00013 0.00042 1.85345 A4 1.98643 -0.00003 0.00016 -0.00012 -0.00005 1.98637 A5 1.98322 -0.00002 -0.00017 -0.00003 -0.00029 1.98293 A6 1.91290 0.00001 -0.00012 -0.00034 -0.00040 1.91250 A7 1.92105 -0.00003 0.00003 0.00009 0.00048 1.92153 A8 2.03357 0.00007 0.00030 0.00160 0.00171 2.03528 A9 2.03585 0.00000 0.00062 0.00070 0.00114 2.03699 A10 1.80582 -0.00001 0.00011 0.00004 0.00049 1.80631 A11 1.86225 -0.00002 0.00001 -0.00047 -0.00061 1.86164 A12 1.89232 -0.00001 -0.00031 -0.00028 -0.00066 1.89166 A13 2.01636 0.00002 0.00011 0.00010 0.00014 2.01650 A14 1.96700 -0.00002 -0.00001 -0.00002 -0.00011 1.96689 A15 1.91061 0.00003 0.00005 0.00052 0.00062 1.91123 A16 1.78055 0.00002 0.00010 0.00049 0.00070 1.78125 A17 1.92568 -0.00001 0.00015 -0.00030 -0.00016 1.92552 A18 1.95922 0.00000 -0.00018 0.00027 0.00004 1.95925 A19 1.93687 -0.00005 0.00025 -0.00081 -0.00056 1.93631 A20 1.97107 0.00002 -0.00018 0.00006 -0.00019 1.97088 A21 1.88957 0.00002 -0.00012 0.00026 0.00016 1.88973 A22 1.80980 -0.00006 -0.00014 -0.00021 -0.00017 1.80963 A23 1.95489 0.00004 -0.00011 0.00042 0.00022 1.95512 A24 1.92452 -0.00001 0.00007 -0.00037 -0.00033 1.92419 A25 1.97186 0.00000 0.00013 -0.00049 -0.00041 1.97145 A26 1.92079 0.00003 0.00002 0.00033 0.00029 1.92107 A27 1.88191 0.00000 0.00003 0.00031 0.00037 1.88228 A28 1.79981 0.00007 -0.00026 0.00022 -0.00003 1.79978 A29 1.80134 -0.00005 0.00020 -0.00078 -0.00058 1.80076 A30 1.81285 0.00008 0.00042 0.00046 0.00087 1.81372 A31 2.00852 -0.00009 -0.00057 -0.00073 -0.00131 2.00722 A32 2.00084 0.00005 0.00061 0.00065 0.00126 2.00210 A33 2.00152 -0.00003 -0.00030 0.00016 -0.00014 2.00138 D1 -0.10170 0.00003 0.00278 -0.00058 0.00216 -0.09954 D2 -2.47032 0.00001 0.00150 -0.00339 -0.00188 -2.47220 D3 2.02458 0.00004 0.00282 -0.00050 0.00233 2.02691 D4 -0.34403 0.00001 0.00154 -0.00331 -0.00171 -0.34574 D5 -2.21088 0.00001 0.00292 -0.00090 0.00196 -2.20892 D6 1.70369 -0.00001 0.00164 -0.00371 -0.00208 1.70161 D7 -0.32585 0.00001 -0.00148 0.00124 -0.00022 -0.32607 D8 -2.45747 0.00002 -0.00149 0.00175 0.00026 -2.45721 D9 1.72993 0.00000 -0.00150 0.00133 -0.00013 1.72979 D10 -2.38130 0.00000 -0.00142 0.00114 -0.00031 -2.38161 D11 1.77027 0.00001 -0.00142 0.00164 0.00017 1.77043 D12 -0.32552 -0.00001 -0.00143 0.00123 -0.00023 -0.32575 D13 1.69588 0.00003 -0.00124 0.00174 0.00054 1.69642 D14 -0.43574 0.00004 -0.00124 0.00224 0.00103 -0.43471 D15 -2.53153 0.00003 -0.00126 0.00183 0.00063 -2.53090 D16 0.49305 -0.00004 -0.00291 -0.00031 -0.00318 0.48987 D17 2.62776 -0.00003 -0.00271 -0.00040 -0.00306 2.62470 D18 -1.59905 0.00000 -0.00280 -0.00019 -0.00301 -1.60206 D19 2.86055 0.00003 -0.00180 0.00294 0.00114 2.86169 D20 -1.28792 0.00004 -0.00160 0.00285 0.00126 -1.28666 D21 0.76845 0.00006 -0.00169 0.00306 0.00132 0.76976 D22 -3.04939 0.00007 0.00232 -0.00013 0.00229 -3.04710 D23 -0.95293 -0.00002 0.00166 -0.00116 0.00060 -0.95233 D24 1.14113 -0.00005 0.00158 -0.00113 0.00056 1.14169 D25 0.91611 0.00005 0.00124 -0.00289 -0.00175 0.91436 D26 3.01257 -0.00004 0.00059 -0.00393 -0.00344 3.00913 D27 -1.17656 -0.00007 0.00051 -0.00390 -0.00349 -1.18004 D28 -0.67365 0.00004 0.00196 0.00101 0.00288 -0.67076 D29 1.38552 -0.00001 0.00237 0.00020 0.00254 1.38806 D30 -2.78846 0.00001 0.00220 0.00051 0.00267 -2.78580 D31 -2.70205 0.00006 0.00181 0.00150 0.00323 -2.69881 D32 -0.64288 0.00001 0.00222 0.00069 0.00290 -0.63999 D33 1.46632 0.00003 0.00206 0.00100 0.00302 1.46934 D34 1.36661 0.00001 0.00165 0.00069 0.00234 1.36895 D35 -2.85741 -0.00004 0.00206 -0.00012 0.00200 -2.85542 D36 -0.74821 -0.00002 0.00190 0.00020 0.00212 -0.74609 D37 0.61070 -0.00002 -0.00028 -0.00144 -0.00166 0.60904 D38 2.73099 -0.00002 -0.00044 -0.00134 -0.00172 2.72927 D39 -1.44767 0.00001 -0.00029 -0.00104 -0.00132 -1.44899 D40 -1.44045 0.00000 -0.00062 -0.00099 -0.00161 -1.44206 D41 0.67985 0.00001 -0.00078 -0.00090 -0.00167 0.67817 D42 2.78437 0.00003 -0.00064 -0.00060 -0.00127 2.78310 D43 2.71729 -0.00001 -0.00052 -0.00078 -0.00128 2.71601 D44 -1.44561 0.00000 -0.00068 -0.00068 -0.00134 -1.44695 D45 0.65892 0.00003 -0.00054 -0.00039 -0.00094 0.65798 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.006316 0.001800 NO RMS Displacement 0.001363 0.001200 NO Predicted change in Energy=-1.442521D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020599 0.626134 -0.096459 2 8 0 0.288856 1.273551 -0.214610 3 6 0 1.343087 0.338532 0.146414 4 6 0 0.747240 -1.018651 -0.197934 5 6 0 -0.721936 -0.842568 0.228650 6 1 0 -1.577619 1.145731 0.684685 7 1 0 -1.518864 0.768850 -1.057923 8 1 0 2.224576 0.624235 -0.427999 9 1 0 1.551891 0.449419 1.216502 10 1 0 0.822595 -1.205039 -1.274143 11 1 0 1.247923 -1.835786 0.327222 12 1 0 -1.400938 -1.523327 -0.290429 13 1 0 -0.824889 -1.021070 1.303389 14 5 0 0.414434 2.801744 0.390886 15 1 0 1.529870 3.131624 0.072312 16 1 0 -0.472495 3.394037 -0.171700 17 1 0 0.249466 2.657247 1.584808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465531 0.000000 3 C 2.393473 1.454648 0.000000 4 C 2.416789 2.337644 1.521694 0.000000 5 C 1.533616 2.386658 2.380353 1.539954 0.000000 6 H 1.091072 2.075765 3.077634 3.296746 2.212124 7 H 1.092267 2.057608 3.134703 3.011638 2.210662 8 H 3.262068 2.052842 1.090230 2.221380 3.356283 9 H 2.893579 2.079070 1.095894 2.191648 2.795599 10 H 2.852631 2.747889 2.161366 1.094826 2.185257 11 H 3.374426 3.298691 2.183896 1.092786 2.208290 12 H 2.191452 3.268589 3.344701 2.208602 1.092666 13 H 2.170520 2.968170 2.808421 2.173837 1.094316 14 B 2.651435 1.648567 2.643782 3.879805 3.820821 15 H 3.579226 2.252749 2.800312 4.232059 4.570479 16 H 2.822653 2.253433 3.568424 4.578237 4.262783 17 H 2.926626 2.270258 2.939630 4.115601 3.877046 6 7 8 9 10 6 H 0.000000 7 H 1.783865 0.000000 8 H 3.995837 3.798824 0.000000 9 H 3.249848 3.834655 1.785343 0.000000 10 H 3.888979 3.070085 2.455149 3.077729 0.000000 11 H 4.123216 4.044486 2.752438 2.470906 1.772883 12 H 2.847092 2.420129 4.216077 3.857690 2.452163 13 H 2.375799 3.043223 3.873496 2.796243 3.064591 14 B 2.607101 3.157428 2.947666 2.740235 4.358123 15 H 3.738350 4.019317 2.649515 2.916141 4.595631 16 H 2.647560 2.961737 3.874492 3.833539 4.903483 17 H 2.536364 3.698251 3.476433 2.589684 4.839352 11 12 13 14 15 11 H 0.000000 12 H 2.737808 0.000000 13 H 2.431710 1.767583 0.000000 14 B 4.712265 4.739832 4.120982 0.000000 15 H 4.981931 5.512693 4.930042 1.206030 0.000000 16 H 5.528093 5.005654 4.668323 1.205801 2.034175 17 H 4.771350 4.870066 3.842324 1.213896 2.037673 16 17 16 H 0.000000 17 H 2.037009 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036440 -1.196579 -0.155077 2 8 0 -0.730187 0.040792 -0.325305 3 6 0 0.063604 1.183086 0.100207 4 6 0 1.496031 0.729625 -0.140791 5 6 0 1.439122 -0.751566 0.276692 6 1 0 -0.480160 -1.806689 0.587438 7 1 0 0.016546 -1.702840 -1.122729 8 1 0 -0.266966 2.033321 -0.496806 9 1 0 -0.146707 1.375179 1.158438 10 1 0 1.752818 0.827916 -1.200528 11 1 0 2.216996 1.308595 0.441605 12 1 0 2.221851 -1.355765 -0.188280 13 1 0 1.547247 -0.840231 1.362038 14 5 0 -2.303778 0.007982 0.165110 15 1 0 -2.720856 1.085419 -0.180843 16 1 0 -2.759665 -0.932234 -0.436652 17 1 0 -2.231895 -0.146318 1.367011 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4017262 3.0252261 2.2851880 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.6116484608 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 3.75D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000029 0.000029 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.109411551 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000175407 0.000119195 -0.000072368 2 8 -0.000342115 -0.000117768 -0.000062794 3 6 0.000202639 -0.000139948 0.000070551 4 6 0.000014976 0.000106039 -0.000011303 5 6 -0.000030479 0.000011453 0.000038267 6 1 -0.000038254 -0.000018303 0.000022143 7 1 -0.000035262 -0.000010126 0.000019119 8 1 -0.000012103 -0.000016098 0.000009858 9 1 0.000001695 -0.000021109 -0.000003564 10 1 -0.000023449 0.000007668 -0.000008666 11 1 0.000014783 0.000014219 -0.000003762 12 1 0.000003806 0.000015967 0.000003415 13 1 -0.000017601 0.000012530 0.000007749 14 5 0.000052335 -0.000020205 0.000190554 15 1 0.000037926 0.000033171 -0.000022744 16 1 -0.000004136 0.000011725 -0.000013292 17 1 -0.000000169 0.000011589 -0.000163163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342115 RMS 0.000081806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165454 RMS 0.000036762 Search for a local minimum. Step number 31 out of a maximum of 102 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 28 29 30 31 DE= -1.72D-06 DEPred=-1.44D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 5.0454D+00 4.1593D-02 Trust test= 1.19D+00 RLast= 1.39D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00061 0.00314 0.00391 0.01007 0.02519 Eigenvalues --- 0.02776 0.04465 0.04728 0.05029 0.05060 Eigenvalues --- 0.05242 0.05394 0.06148 0.06186 0.06680 Eigenvalues --- 0.06849 0.07081 0.07735 0.08947 0.09043 Eigenvalues --- 0.09284 0.09481 0.11115 0.11811 0.14336 Eigenvalues --- 0.15422 0.20799 0.21113 0.22668 0.25747 Eigenvalues --- 0.26048 0.26308 0.27065 0.28071 0.29328 Eigenvalues --- 0.32598 0.33832 0.33905 0.34023 0.34307 Eigenvalues --- 0.34439 0.34467 0.34571 0.34731 0.38846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-2.84057165D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13631 0.05719 -0.24241 0.03180 0.01711 Iteration 1 RMS(Cart)= 0.00202418 RMS(Int)= 0.00002749 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00002745 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76945 -0.00014 -0.00042 -0.00043 -0.00082 2.76863 R2 2.89812 -0.00002 0.00009 0.00019 0.00027 2.89839 R3 2.06183 0.00002 0.00003 0.00012 0.00015 2.06198 R4 2.06409 0.00000 0.00001 -0.00002 -0.00001 2.06408 R5 2.74889 0.00017 0.00014 0.00040 0.00056 2.74944 R6 3.11534 0.00004 0.00030 -0.00001 0.00029 3.11563 R7 2.87559 -0.00011 -0.00022 -0.00020 -0.00044 2.87514 R8 2.06024 -0.00002 -0.00002 -0.00009 -0.00011 2.06013 R9 2.07094 0.00000 -0.00007 0.00005 -0.00002 2.07092 R10 2.91009 0.00003 0.00034 -0.00020 0.00011 2.91020 R11 2.06892 0.00001 -0.00005 0.00003 -0.00001 2.06891 R12 2.06507 -0.00001 0.00000 0.00001 0.00000 2.06507 R13 2.06484 -0.00001 -0.00005 0.00001 -0.00004 2.06480 R14 2.06796 0.00000 0.00005 -0.00005 0.00000 2.06796 R15 2.27907 0.00004 0.00005 0.00007 0.00012 2.27918 R16 2.27863 0.00002 0.00013 0.00003 0.00016 2.27879 R17 2.29393 -0.00016 -0.00013 -0.00045 -0.00058 2.29335 A1 1.84019 -0.00002 -0.00033 0.00017 -0.00004 1.84015 A2 1.87916 0.00004 0.00008 0.00041 0.00045 1.87960 A3 1.85345 0.00002 0.00056 -0.00024 0.00028 1.85373 A4 1.98637 -0.00003 -0.00014 -0.00020 -0.00036 1.98601 A5 1.98293 0.00000 0.00011 -0.00006 0.00002 1.98295 A6 1.91250 -0.00001 -0.00022 -0.00005 -0.00025 1.91225 A7 1.92153 0.00006 0.00024 -0.00039 -0.00005 1.92148 A8 2.03528 0.00000 0.00066 -0.00013 0.00048 2.03575 A9 2.03699 -0.00006 0.00037 -0.00035 -0.00004 2.03695 A10 1.80631 -0.00008 -0.00051 -0.00035 -0.00077 1.80554 A11 1.86164 0.00003 0.00015 -0.00027 -0.00017 1.86147 A12 1.89166 0.00003 0.00006 0.00023 0.00027 1.89193 A13 2.01650 0.00001 0.00009 0.00029 0.00036 2.01686 A14 1.96689 0.00002 0.00006 -0.00007 -0.00003 1.96685 A15 1.91123 -0.00001 0.00014 0.00013 0.00028 1.91151 A16 1.78125 0.00003 0.00004 -0.00015 -0.00007 1.78118 A17 1.92552 0.00001 -0.00016 0.00007 -0.00010 1.92542 A18 1.95925 -0.00004 -0.00008 0.00017 0.00007 1.95932 A19 1.93631 -0.00003 0.00005 -0.00041 -0.00036 1.93596 A20 1.97088 0.00002 0.00010 0.00018 0.00025 1.97113 A21 1.88973 0.00001 0.00005 0.00012 0.00017 1.88991 A22 1.80963 0.00000 -0.00004 -0.00021 -0.00018 1.80945 A23 1.95512 -0.00002 -0.00013 0.00024 0.00009 1.95521 A24 1.92419 0.00001 -0.00004 0.00000 -0.00006 1.92414 A25 1.97145 0.00000 -0.00009 -0.00003 -0.00014 1.97131 A26 1.92107 0.00001 0.00031 -0.00012 0.00017 1.92125 A27 1.88228 0.00000 0.00000 0.00011 0.00012 1.88240 A28 1.79978 0.00005 -0.00012 0.00031 0.00019 1.79997 A29 1.80076 -0.00001 -0.00020 -0.00001 -0.00021 1.80055 A30 1.81372 -0.00003 0.00003 -0.00001 0.00002 1.81375 A31 2.00722 -0.00002 -0.00031 -0.00011 -0.00042 2.00680 A32 2.00210 0.00002 0.00040 0.00028 0.00068 2.00278 A33 2.00138 -0.00001 0.00011 -0.00038 -0.00027 2.00111 D1 -0.09954 0.00000 -0.00101 -0.00149 -0.00251 -0.10205 D2 -2.47220 0.00002 -0.00251 -0.00038 -0.00289 -2.47509 D3 2.02691 -0.00002 -0.00131 -0.00141 -0.00272 2.02419 D4 -0.34574 0.00000 -0.00281 -0.00031 -0.00311 -0.34885 D5 -2.20892 0.00000 -0.00124 -0.00139 -0.00264 -2.21157 D6 1.70161 0.00002 -0.00274 -0.00029 -0.00303 1.69858 D7 -0.32607 0.00000 0.00076 0.00061 0.00137 -0.32470 D8 -2.45721 0.00001 0.00097 0.00065 0.00161 -2.45559 D9 1.72979 0.00001 0.00108 0.00036 0.00144 1.73124 D10 -2.38161 -0.00002 0.00095 0.00011 0.00104 -2.38057 D11 1.77043 -0.00001 0.00116 0.00015 0.00129 1.77172 D12 -0.32575 -0.00001 0.00127 -0.00015 0.00112 -0.32463 D13 1.69642 0.00001 0.00129 0.00040 0.00169 1.69812 D14 -0.43471 0.00002 0.00149 0.00044 0.00194 -0.43278 D15 -2.53090 0.00003 0.00160 0.00015 0.00177 -2.52913 D16 0.48987 0.00001 0.00088 0.00177 0.00266 0.49253 D17 2.62470 0.00000 0.00079 0.00180 0.00260 2.62730 D18 -1.60206 0.00002 0.00106 0.00192 0.00298 -1.59908 D19 2.86169 0.00002 0.00253 0.00077 0.00330 2.86499 D20 -1.28666 0.00000 0.00244 0.00080 0.00324 -1.28342 D21 0.76976 0.00002 0.00271 0.00093 0.00362 0.77338 D22 -3.04710 0.00002 0.00048 -0.00143 -0.00093 -3.04803 D23 -0.95233 0.00001 0.00001 -0.00144 -0.00140 -0.95373 D24 1.14169 -0.00001 0.00007 -0.00187 -0.00177 1.13991 D25 0.91436 -0.00001 -0.00109 -0.00024 -0.00136 0.91300 D26 3.00913 -0.00001 -0.00156 -0.00025 -0.00183 3.00729 D27 -1.18004 -0.00004 -0.00150 -0.00068 -0.00221 -1.18225 D28 -0.67076 0.00001 -0.00025 -0.00137 -0.00164 -0.67240 D29 1.38806 0.00000 -0.00024 -0.00189 -0.00214 1.38593 D30 -2.78580 -0.00001 -0.00035 -0.00157 -0.00193 -2.78773 D31 -2.69881 0.00002 -0.00013 -0.00096 -0.00111 -2.69992 D32 -0.63999 0.00001 -0.00013 -0.00147 -0.00161 -0.64160 D33 1.46934 0.00000 -0.00023 -0.00116 -0.00141 1.46794 D34 1.36895 0.00001 -0.00046 -0.00134 -0.00180 1.36715 D35 -2.85542 0.00000 -0.00045 -0.00185 -0.00229 -2.85771 D36 -0.74609 -0.00001 -0.00056 -0.00154 -0.00209 -0.74818 D37 0.60904 0.00004 -0.00016 0.00045 0.00030 0.60934 D38 2.72927 0.00002 -0.00039 0.00059 0.00021 2.72948 D39 -1.44899 0.00003 -0.00023 0.00062 0.00039 -1.44860 D40 -1.44206 0.00002 -0.00001 0.00063 0.00062 -1.44144 D41 0.67817 0.00000 -0.00025 0.00077 0.00053 0.67870 D42 2.78310 0.00001 -0.00008 0.00080 0.00070 2.78380 D43 2.71601 0.00002 -0.00018 0.00064 0.00047 2.71648 D44 -1.44695 -0.00001 -0.00041 0.00078 0.00038 -1.44657 D45 0.65798 0.00000 -0.00025 0.00081 0.00056 0.65854 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.007041 0.001800 NO RMS Displacement 0.002025 0.001200 NO Predicted change in Energy=-4.896295D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020598 0.626015 -0.094729 2 8 0 0.288474 1.273041 -0.213860 3 6 0 1.342908 0.338128 0.148035 4 6 0 0.747450 -1.018370 -0.198640 5 6 0 -0.721789 -0.843259 0.228337 6 1 0 -1.576779 1.144463 0.687889 7 1 0 -1.520412 0.769922 -1.055205 8 1 0 2.224934 0.624892 -0.424917 9 1 0 1.550029 0.447806 1.218563 10 1 0 0.822416 -1.202526 -1.275254 11 1 0 1.248475 -1.836398 0.324802 12 1 0 -1.400545 -1.523410 -0.291815 13 1 0 -0.824781 -1.023233 1.302828 14 5 0 0.414886 2.802270 0.389257 15 1 0 1.530805 3.130969 0.070918 16 1 0 -0.471002 3.394294 -0.175426 17 1 0 0.248127 2.660057 1.582889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465096 0.000000 3 C 2.393319 1.454944 0.000000 4 C 2.416774 2.336976 1.521461 0.000000 5 C 1.533762 2.386398 2.380147 1.540012 0.000000 6 H 1.091153 2.075777 3.076717 3.296335 2.212065 7 H 1.092262 2.057440 3.135735 3.012455 2.210798 8 H 3.262285 2.052929 1.090172 2.221367 3.356394 9 H 2.892165 2.079511 1.095883 2.191409 2.794379 10 H 2.852000 2.745922 2.161083 1.094820 2.185046 11 H 3.374637 3.298541 2.183742 1.092789 2.208522 12 H 2.191628 3.267874 3.344448 2.208536 1.092645 13 H 2.170606 2.968594 2.808154 2.174015 1.094317 14 B 2.651593 1.648718 2.644127 3.879886 3.822016 15 H 3.579370 2.253083 2.800217 4.231232 4.570935 16 H 2.823461 2.253440 3.568619 4.577856 4.264126 17 H 2.925986 2.270187 2.940869 4.117524 3.879275 6 7 8 9 10 6 H 0.000000 7 H 1.783769 0.000000 8 H 3.995161 3.800777 0.000000 9 H 3.247133 3.834238 1.785464 0.000000 10 H 3.888242 3.070474 2.455523 3.077685 0.000000 11 H 4.123036 4.045251 2.752000 2.471302 1.772992 12 H 2.847529 2.420021 4.216280 3.856530 2.451872 13 H 2.375407 3.042963 3.873264 2.794777 3.064622 14 B 2.608493 3.156309 2.946205 2.742225 4.356039 15 H 3.739510 4.019032 2.647280 2.918359 4.592731 16 H 2.651376 2.960169 3.872970 3.835304 4.900337 17 H 2.535416 3.695927 3.475766 2.592631 4.839250 11 12 13 14 15 11 H 0.000000 12 H 2.737788 0.000000 13 H 2.432316 1.767645 0.000000 14 B 4.713414 4.740376 4.123817 0.000000 15 H 4.981858 5.512498 4.931915 1.206091 0.000000 16 H 5.528740 5.006137 4.671717 1.205884 2.034025 17 H 4.775101 4.871759 3.846582 1.213586 2.037910 16 17 16 H 0.000000 17 H 2.036645 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036378 -1.196565 -0.153715 2 8 0 -0.729885 0.040429 -0.324574 3 6 0 0.063723 1.182924 0.101751 4 6 0 1.495584 0.729928 -0.141993 5 6 0 1.439826 -0.751281 0.275796 6 1 0 -0.479062 -1.805855 0.590397 7 1 0 0.015209 -1.704382 -1.120518 8 1 0 -0.268262 2.033621 -0.493712 9 1 0 -0.145027 1.373323 1.160586 10 1 0 1.749981 0.827749 -1.202344 11 1 0 2.217613 1.309324 0.438663 12 1 0 2.221948 -1.355178 -0.190538 13 1 0 1.549683 -0.839951 1.360967 14 5 0 -2.304300 0.008174 0.163738 15 1 0 -2.720434 1.086218 -0.181676 16 1 0 -2.759933 -0.930936 -0.440105 17 1 0 -2.234198 -0.148272 1.365154 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4037320 3.0248639 2.2848807 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.6149213849 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 3.75D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Initial guess from the checkpoint file: "H:\3rdyearlab\0910\THF\THF BH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 -0.000088 -0.000048 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=57666001. 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) = -259.109411966 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000012972 0.000034439 -0.000010570 2 8 -0.000037755 -0.000034907 -0.000003882 3 6 0.000034013 -0.000031276 -0.000005133 4 6 -0.000019262 0.000007780 0.000007147 5 6 0.000003000 0.000026108 0.000011069 6 1 -0.000004071 -0.000011921 0.000004160 7 1 -0.000017687 -0.000002128 0.000007724 8 1 0.000005325 -0.000009251 0.000002095 9 1 0.000011435 0.000008897 0.000000502 10 1 0.000005728 -0.000003989 -0.000007940 11 1 -0.000004272 0.000002035 -0.000002311 12 1 -0.000010250 0.000010651 0.000009088 13 1 -0.000011259 -0.000002293 0.000001807 14 5 -0.000023307 0.000018889 0.000021689 15 1 0.000022455 -0.000005627 0.000006716 16 1 0.000007596 -0.000002374 0.000002549 17 1 0.000025339 -0.000005034 -0.000044711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044711 RMS 0.000016406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043169 RMS 0.000009553 Search for a local minimum. Step number 32 out of a maximum of 102 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 28 29 30 31 32 DE= -4.15D-07 DEPred=-4.90D-07 R= 8.47D-01 Trust test= 8.47D-01 RLast= 1.33D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00060 0.00313 0.00410 0.01046 0.02528 Eigenvalues --- 0.02748 0.04425 0.04785 0.05019 0.05074 Eigenvalues --- 0.05235 0.05375 0.06128 0.06254 0.06680 Eigenvalues --- 0.06833 0.07111 0.07896 0.08970 0.09093 Eigenvalues --- 0.09324 0.09474 0.11190 0.11771 0.14335 Eigenvalues --- 0.15069 0.20835 0.20905 0.22452 0.25576 Eigenvalues --- 0.26036 0.26330 0.26961 0.27998 0.28921 Eigenvalues --- 0.30459 0.33837 0.33919 0.34007 0.34030 Eigenvalues --- 0.34431 0.34449 0.34531 0.34710 0.38816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.93861798D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95946 0.04690 0.02020 -0.04269 0.01613 Iteration 1 RMS(Cart)= 0.00022094 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76863 -0.00001 0.00004 -0.00010 -0.00006 2.76857 R2 2.89839 -0.00001 -0.00006 0.00001 -0.00005 2.89834 R3 2.06198 0.00000 -0.00001 0.00000 -0.00001 2.06197 R4 2.06408 0.00000 0.00000 0.00001 0.00001 2.06409 R5 2.74944 0.00003 -0.00001 0.00009 0.00009 2.74953 R6 3.11563 0.00001 0.00023 -0.00003 0.00020 3.11582 R7 2.87514 -0.00001 -0.00003 0.00001 -0.00002 2.87512 R8 2.06013 0.00000 0.00001 -0.00001 0.00000 2.06013 R9 2.07092 0.00001 -0.00002 0.00002 0.00001 2.07093 R10 2.91020 0.00001 0.00004 0.00000 0.00003 2.91023 R11 2.06891 0.00001 0.00000 0.00003 0.00003 2.06894 R12 2.06507 0.00000 0.00000 -0.00001 -0.00001 2.06506 R13 2.06480 0.00000 0.00000 -0.00001 -0.00001 2.06479 R14 2.06796 0.00000 0.00002 -0.00001 0.00000 2.06796 R15 2.27918 0.00001 0.00003 0.00001 0.00004 2.27922 R16 2.27879 0.00000 -0.00001 -0.00001 -0.00002 2.27877 R17 2.29335 -0.00004 -0.00009 -0.00007 -0.00016 2.29319 A1 1.84015 -0.00001 -0.00008 0.00002 -0.00004 1.84012 A2 1.87960 0.00002 -0.00003 0.00015 0.00011 1.87971 A3 1.85373 0.00001 0.00009 0.00009 0.00017 1.85391 A4 1.98601 -0.00001 0.00001 -0.00016 -0.00015 1.98586 A5 1.98295 0.00000 0.00000 -0.00002 -0.00002 1.98293 A6 1.91225 0.00000 0.00001 -0.00005 -0.00004 1.91221 A7 1.92148 0.00002 0.00007 0.00003 0.00012 1.92160 A8 2.03575 -0.00001 0.00007 -0.00011 -0.00005 2.03571 A9 2.03695 -0.00001 -0.00007 -0.00003 -0.00011 2.03684 A10 1.80554 -0.00002 -0.00003 -0.00001 -0.00003 1.80551 A11 1.86147 0.00002 0.00007 -0.00001 0.00006 1.86153 A12 1.89193 0.00000 0.00002 -0.00008 -0.00006 1.89187 A13 2.01686 0.00000 -0.00006 0.00006 -0.00001 2.01685 A14 1.96685 0.00001 0.00002 0.00009 0.00010 1.96695 A15 1.91151 -0.00001 0.00000 -0.00006 -0.00006 1.91145 A16 1.78118 0.00000 0.00002 0.00005 0.00007 1.78125 A17 1.92542 0.00000 -0.00004 -0.00001 -0.00005 1.92537 A18 1.95932 -0.00001 -0.00002 -0.00002 -0.00004 1.95928 A19 1.93596 0.00000 -0.00001 0.00007 0.00007 1.93602 A20 1.97113 0.00000 0.00005 -0.00004 0.00000 1.97113 A21 1.88991 0.00000 0.00001 -0.00005 -0.00004 1.88987 A22 1.80945 0.00001 -0.00003 0.00006 0.00005 1.80950 A23 1.95521 -0.00001 -0.00003 -0.00005 -0.00008 1.95512 A24 1.92414 0.00000 -0.00001 0.00006 0.00005 1.92418 A25 1.97131 0.00000 0.00000 0.00000 -0.00001 1.97130 A26 1.92125 0.00000 0.00008 0.00000 0.00007 1.92132 A27 1.88240 0.00000 -0.00001 -0.00006 -0.00007 1.88233 A28 1.79997 0.00000 0.00000 -0.00002 -0.00003 1.79994 A29 1.80055 0.00000 -0.00004 0.00008 0.00004 1.80059 A30 1.81375 -0.00002 -0.00010 -0.00008 -0.00017 1.81357 A31 2.00680 0.00001 0.00007 0.00002 0.00009 2.00689 A32 2.00278 -0.00001 -0.00007 -0.00001 -0.00008 2.00270 A33 2.00111 0.00001 0.00010 0.00001 0.00011 2.00122 D1 -0.10205 0.00000 0.00038 -0.00020 0.00018 -0.10187 D2 -2.47509 0.00001 0.00034 -0.00008 0.00026 -2.47483 D3 2.02419 -0.00001 0.00033 -0.00029 0.00004 2.02424 D4 -0.34885 0.00000 0.00030 -0.00018 0.00012 -0.34873 D5 -2.21157 0.00000 0.00037 -0.00023 0.00013 -2.21143 D6 1.69858 0.00001 0.00033 -0.00012 0.00021 1.69879 D7 -0.32470 0.00000 -0.00029 0.00027 -0.00002 -0.32472 D8 -2.45559 0.00000 -0.00026 0.00026 0.00000 -2.45559 D9 1.73124 0.00001 -0.00022 0.00033 0.00011 1.73134 D10 -2.38057 0.00000 -0.00021 0.00016 -0.00005 -2.38062 D11 1.77172 -0.00001 -0.00017 0.00015 -0.00003 1.77170 D12 -0.32463 0.00000 -0.00014 0.00022 0.00008 -0.32455 D13 1.69812 0.00001 -0.00023 0.00039 0.00015 1.69827 D14 -0.43278 0.00000 -0.00020 0.00037 0.00018 -0.43260 D15 -2.52913 0.00001 -0.00016 0.00045 0.00029 -2.52885 D16 0.49253 0.00000 -0.00030 0.00003 -0.00026 0.49227 D17 2.62730 0.00000 -0.00035 0.00009 -0.00026 2.62704 D18 -1.59908 0.00000 -0.00031 -0.00002 -0.00033 -1.59941 D19 2.86499 0.00000 -0.00019 -0.00012 -0.00031 2.86468 D20 -1.28342 0.00000 -0.00024 -0.00007 -0.00031 -1.28373 D21 0.77338 -0.00001 -0.00020 -0.00018 -0.00038 0.77300 D22 -3.04803 -0.00001 -0.00029 -0.00001 -0.00030 -3.04833 D23 -0.95373 0.00001 -0.00023 0.00003 -0.00020 -0.95392 D24 1.13991 0.00001 -0.00018 0.00004 -0.00013 1.13978 D25 0.91300 -0.00001 -0.00041 0.00009 -0.00032 0.91268 D26 3.00729 0.00000 -0.00034 0.00013 -0.00021 3.00708 D27 -1.18225 0.00000 -0.00029 0.00014 -0.00015 -1.18240 D28 -0.67240 0.00001 0.00011 0.00016 0.00026 -0.67214 D29 1.38593 0.00001 0.00009 0.00026 0.00035 1.38628 D30 -2.78773 0.00000 0.00005 0.00019 0.00024 -2.78749 D31 -2.69992 0.00000 0.00007 0.00015 0.00021 -2.69971 D32 -0.64160 0.00001 0.00005 0.00025 0.00031 -0.64129 D33 1.46794 0.00000 0.00001 0.00018 0.00019 1.46813 D34 1.36715 0.00000 0.00012 0.00010 0.00021 1.36736 D35 -2.85771 0.00000 0.00010 0.00021 0.00031 -2.85740 D36 -0.74818 0.00000 0.00006 0.00013 0.00019 -0.74799 D37 0.60934 0.00001 0.00015 -0.00025 -0.00010 0.60924 D38 2.72948 0.00000 0.00009 -0.00027 -0.00017 2.72931 D39 -1.44860 0.00000 0.00013 -0.00034 -0.00021 -1.44881 D40 -1.44144 0.00001 0.00019 -0.00030 -0.00011 -1.44155 D41 0.67870 0.00000 0.00013 -0.00032 -0.00018 0.67852 D42 2.78380 0.00000 0.00018 -0.00040 -0.00022 2.78358 D43 2.71648 0.00000 0.00016 -0.00026 -0.00010 2.71638 D44 -1.44657 0.00000 0.00010 -0.00028 -0.00018 -1.44674 D45 0.65854 0.00000 0.00014 -0.00036 -0.00022 0.65832 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000816 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-2.993833D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4651 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5338 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0912 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0923 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4549 -DE/DX = 0.0 ! ! R6 R(2,14) 1.6487 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5215 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0902 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0959 -DE/DX = 0.0 ! ! R10 R(4,5) 1.54 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0948 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0928 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0926 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0943 -DE/DX = 0.0 ! ! R15 R(14,15) 1.2061 -DE/DX = 0.0 ! ! R16 R(14,16) 1.2059 -DE/DX = 0.0 ! ! R17 R(14,17) 1.2136 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.433 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.6934 -DE/DX = 0.0 ! ! A3 A(2,1,7) 106.2111 -DE/DX = 0.0 ! ! A4 A(5,1,6) 113.7901 -DE/DX = 0.0 ! ! A5 A(5,1,7) 113.6146 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5638 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.0928 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.64 -DE/DX = 0.0 ! ! A9 A(3,2,14) 116.7084 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4498 -DE/DX = 0.0 ! ! A11 A(2,3,8) 106.6546 -DE/DX = 0.0 ! ! A12 A(2,3,9) 108.3995 -DE/DX = 0.0 ! ! A13 A(4,3,8) 115.5577 -DE/DX = 0.0 ! ! A14 A(4,3,9) 112.6925 -DE/DX = 0.0 ! ! A15 A(8,3,9) 109.5216 -DE/DX = 0.0 ! ! A16 A(3,4,5) 102.054 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.3185 -DE/DX = 0.0 ! ! A18 A(3,4,11) 112.261 -DE/DX = 0.0 ! ! A19 A(5,4,10) 110.9221 -DE/DX = 0.0 ! ! A20 A(5,4,11) 112.9375 -DE/DX = 0.0 ! ! A21 A(10,4,11) 108.2838 -DE/DX = 0.0 ! ! A22 A(1,5,4) 103.6739 -DE/DX = 0.0 ! ! A23 A(1,5,12) 112.0251 -DE/DX = 0.0 ! ! A24 A(1,5,13) 110.2448 -DE/DX = 0.0 ! ! A25 A(4,5,12) 112.9476 -DE/DX = 0.0 ! ! A26 A(4,5,13) 110.0794 -DE/DX = 0.0 ! ! A27 A(12,5,13) 107.8535 -DE/DX = 0.0 ! ! A28 A(2,14,15) 103.1305 -DE/DX = 0.0 ! ! A29 A(2,14,16) 103.164 -DE/DX = 0.0 ! ! A30 A(2,14,17) 103.9201 -DE/DX = 0.0 ! ! A31 A(15,14,16) 114.981 -DE/DX = 0.0 ! ! A32 A(15,14,17) 114.751 -DE/DX = 0.0 ! ! A33 A(16,14,17) 114.6553 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -5.847 -DE/DX = 0.0 ! ! D2 D(5,1,2,14) -141.8123 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 115.9778 -DE/DX = 0.0 ! ! D4 D(6,1,2,14) -19.9875 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -126.7133 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 97.3213 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -18.6039 -DE/DX = 0.0 ! ! D8 D(2,1,5,12) -140.6952 -DE/DX = 0.0 ! ! D9 D(2,1,5,13) 99.1926 -DE/DX = 0.0 ! ! D10 D(6,1,5,4) -136.3965 -DE/DX = 0.0 ! ! D11 D(6,1,5,12) 101.5122 -DE/DX = 0.0 ! ! D12 D(6,1,5,13) -18.6001 -DE/DX = 0.0 ! ! D13 D(7,1,5,4) 97.295 -DE/DX = 0.0 ! ! D14 D(7,1,5,12) -24.7963 -DE/DX = 0.0 ! ! D15 D(7,1,5,13) -144.9086 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 28.2198 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 150.5333 -DE/DX = 0.0 ! ! D18 D(1,2,3,9) -91.6207 -DE/DX = 0.0 ! ! D19 D(14,2,3,4) 164.1519 -DE/DX = 0.0 ! ! D20 D(14,2,3,8) -73.5346 -DE/DX = 0.0 ! ! D21 D(14,2,3,9) 44.3114 -DE/DX = 0.0 ! ! D22 D(1,2,14,15) -174.639 -DE/DX = 0.0 ! ! D23 D(1,2,14,16) -54.6446 -DE/DX = 0.0 ! ! D24 D(1,2,14,17) 65.3121 -DE/DX = 0.0 ! ! D25 D(3,2,14,15) 52.3108 -DE/DX = 0.0 ! ! D26 D(3,2,14,16) 172.3053 -DE/DX = 0.0 ! ! D27 D(3,2,14,17) -67.738 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -38.5258 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 79.4077 -DE/DX = 0.0 ! ! D30 D(2,3,4,11) -159.7251 -DE/DX = 0.0 ! ! D31 D(8,3,4,5) -154.6942 -DE/DX = 0.0 ! ! D32 D(8,3,4,10) -36.7607 -DE/DX = 0.0 ! ! D33 D(8,3,4,11) 84.1065 -DE/DX = 0.0 ! ! D34 D(9,3,4,5) 78.3319 -DE/DX = 0.0 ! ! D35 D(9,3,4,10) -163.7346 -DE/DX = 0.0 ! ! D36 D(9,3,4,11) -42.8674 -DE/DX = 0.0 ! ! D37 D(3,4,5,1) 34.9128 -DE/DX = 0.0 ! ! D38 D(3,4,5,12) 156.3878 -DE/DX = 0.0 ! ! D39 D(3,4,5,13) -82.9986 -DE/DX = 0.0 ! ! D40 D(10,4,5,1) -82.5885 -DE/DX = 0.0 ! ! D41 D(10,4,5,12) 38.8866 -DE/DX = 0.0 ! ! D42 D(10,4,5,13) 159.5001 -DE/DX = 0.0 ! ! D43 D(11,4,5,1) 155.6428 -DE/DX = 0.0 ! ! D44 D(11,4,5,12) -82.8821 -DE/DX = 0.0 ! ! D45 D(11,4,5,13) 37.7314 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020598 0.626015 -0.094729 2 8 0 0.288474 1.273041 -0.213860 3 6 0 1.342908 0.338128 0.148035 4 6 0 0.747450 -1.018370 -0.198640 5 6 0 -0.721789 -0.843259 0.228337 6 1 0 -1.576779 1.144463 0.687889 7 1 0 -1.520412 0.769922 -1.055205 8 1 0 2.224934 0.624892 -0.424917 9 1 0 1.550029 0.447806 1.218563 10 1 0 0.822416 -1.202526 -1.275254 11 1 0 1.248475 -1.836398 0.324802 12 1 0 -1.400545 -1.523410 -0.291815 13 1 0 -0.824781 -1.023233 1.302828 14 5 0 0.414886 2.802270 0.389257 15 1 0 1.530805 3.130969 0.070918 16 1 0 -0.471002 3.394294 -0.175426 17 1 0 0.248127 2.660057 1.582889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465096 0.000000 3 C 2.393319 1.454944 0.000000 4 C 2.416774 2.336976 1.521461 0.000000 5 C 1.533762 2.386398 2.380147 1.540012 0.000000 6 H 1.091153 2.075777 3.076717 3.296335 2.212065 7 H 1.092262 2.057440 3.135735 3.012455 2.210798 8 H 3.262285 2.052929 1.090172 2.221367 3.356394 9 H 2.892165 2.079511 1.095883 2.191409 2.794379 10 H 2.852000 2.745922 2.161083 1.094820 2.185046 11 H 3.374637 3.298541 2.183742 1.092789 2.208522 12 H 2.191628 3.267874 3.344448 2.208536 1.092645 13 H 2.170606 2.968594 2.808154 2.174015 1.094317 14 B 2.651593 1.648718 2.644127 3.879886 3.822016 15 H 3.579370 2.253083 2.800217 4.231232 4.570935 16 H 2.823461 2.253440 3.568619 4.577856 4.264126 17 H 2.925986 2.270187 2.940869 4.117524 3.879275 6 7 8 9 10 6 H 0.000000 7 H 1.783769 0.000000 8 H 3.995161 3.800777 0.000000 9 H 3.247133 3.834238 1.785464 0.000000 10 H 3.888242 3.070474 2.455523 3.077685 0.000000 11 H 4.123036 4.045251 2.752000 2.471302 1.772992 12 H 2.847529 2.420021 4.216280 3.856530 2.451872 13 H 2.375407 3.042963 3.873264 2.794777 3.064622 14 B 2.608493 3.156309 2.946205 2.742225 4.356039 15 H 3.739510 4.019032 2.647280 2.918359 4.592731 16 H 2.651376 2.960169 3.872970 3.835304 4.900337 17 H 2.535416 3.695927 3.475766 2.592631 4.839250 11 12 13 14 15 11 H 0.000000 12 H 2.737788 0.000000 13 H 2.432316 1.767645 0.000000 14 B 4.713414 4.740376 4.123817 0.000000 15 H 4.981858 5.512498 4.931915 1.206091 0.000000 16 H 5.528740 5.006137 4.671717 1.205884 2.034025 17 H 4.775101 4.871759 3.846582 1.213586 2.037910 16 17 16 H 0.000000 17 H 2.036645 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036378 -1.196565 -0.153715 2 8 0 -0.729885 0.040429 -0.324574 3 6 0 0.063723 1.182924 0.101751 4 6 0 1.495584 0.729928 -0.141993 5 6 0 1.439826 -0.751281 0.275796 6 1 0 -0.479062 -1.805855 0.590397 7 1 0 0.015209 -1.704382 -1.120518 8 1 0 -0.268262 2.033621 -0.493712 9 1 0 -0.145027 1.373323 1.160586 10 1 0 1.749981 0.827749 -1.202344 11 1 0 2.217613 1.309324 0.438663 12 1 0 2.221948 -1.355178 -0.190538 13 1 0 1.549683 -0.839951 1.360967 14 5 0 -2.304300 0.008174 0.163738 15 1 0 -2.720434 1.086218 -0.181676 16 1 0 -2.759933 -0.930936 -0.440105 17 1 0 -2.234198 -0.148272 1.365154 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4037320 3.0248639 2.2848807 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (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) (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) (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 -- -19.21727 -10.26011 -10.26003 -10.21656 -10.21624 Alpha occ. eigenvalues -- -6.68712 -1.08600 -0.81840 -0.77079 -0.63009 Alpha occ. eigenvalues -- -0.62685 -0.56196 -0.53341 -0.47533 -0.45737 Alpha occ. eigenvalues -- -0.44589 -0.43416 -0.38481 -0.37860 -0.36688 Alpha occ. eigenvalues -- -0.36102 -0.31904 -0.27150 -0.26032 Alpha virt. eigenvalues -- 0.05565 0.08192 0.08884 0.11635 0.12295 Alpha virt. eigenvalues -- 0.13088 0.14218 0.15469 0.16895 0.18640 Alpha virt. eigenvalues -- 0.19239 0.21360 0.23338 0.23753 0.25196 Alpha virt. eigenvalues -- 0.25781 0.26081 0.44902 0.46961 0.48311 Alpha virt. eigenvalues -- 0.49909 0.50386 0.52227 0.53108 0.54681 Alpha virt. eigenvalues -- 0.56500 0.62449 0.63554 0.67523 0.69786 Alpha virt. eigenvalues -- 0.73878 0.78031 0.79229 0.80693 0.82652 Alpha virt. eigenvalues -- 0.83917 0.86256 0.87938 0.88842 0.89298 Alpha virt. eigenvalues -- 0.90132 0.93994 0.95343 0.99453 1.03255 Alpha virt. eigenvalues -- 1.05864 1.10702 1.16177 1.21445 1.29732 Alpha virt. eigenvalues -- 1.32408 1.39482 1.49327 1.53569 1.58528 Alpha virt. eigenvalues -- 1.60180 1.63004 1.64722 1.66049 1.74106 Alpha virt. eigenvalues -- 1.75150 1.76615 1.79210 1.82291 1.83453 Alpha virt. eigenvalues -- 1.86623 1.90604 1.94436 1.95677 1.96646 Alpha virt. eigenvalues -- 1.98833 2.01792 2.07012 2.09171 2.11051 Alpha virt. eigenvalues -- 2.16944 2.18547 2.20465 2.27251 2.31650 Alpha virt. eigenvalues -- 2.34827 2.36291 2.39541 2.41585 2.43151 Alpha virt. eigenvalues -- 2.43656 2.45790 2.47266 2.49551 2.56406 Alpha virt. eigenvalues -- 2.58246 2.65540 2.66160 2.66933 2.68778 Alpha virt. eigenvalues -- 2.72650 2.74167 2.75998 2.77744 2.81299 Alpha virt. eigenvalues -- 2.84354 2.92545 2.95197 2.98059 3.07286 Alpha virt. eigenvalues -- 3.18558 3.23195 3.25339 3.26494 3.28594 Alpha virt. eigenvalues -- 3.29746 3.39345 3.44889 3.46346 3.51219 Alpha virt. eigenvalues -- 3.70894 4.11761 4.31101 4.36447 4.59231 Alpha virt. eigenvalues -- 4.67876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.759557 0.217889 -0.060256 -0.059820 0.361326 0.385621 2 O 0.217889 8.148070 0.220317 -0.044909 -0.038918 -0.034060 3 C -0.060256 0.220317 4.769624 0.357888 -0.054580 0.002169 4 C -0.059820 -0.044909 0.357888 4.977148 0.352236 0.004686 5 C 0.361326 -0.038918 -0.054580 0.352236 4.989061 -0.033026 6 H 0.385621 -0.034060 0.002169 0.004686 -0.033026 0.570920 7 H 0.391429 -0.036680 0.004127 -0.001547 -0.034453 -0.041540 8 H 0.004772 -0.032202 0.391721 -0.028430 0.004977 -0.000296 9 H 0.001358 -0.038461 0.379054 -0.038214 -0.006408 0.001661 10 H 0.000387 0.000194 -0.033216 0.386854 -0.039473 -0.000008 11 H 0.004714 0.002893 -0.028469 0.380412 -0.026697 -0.000086 12 H -0.028280 0.002531 0.004671 -0.024897 0.381295 0.002548 13 H -0.034257 0.000295 0.000670 -0.037880 0.388719 -0.008179 14 B -0.016954 0.162242 -0.016480 0.002744 0.001939 -0.001150 15 H 0.002243 -0.022014 0.001016 0.000469 -0.000206 -0.000243 16 H 0.001141 -0.022029 0.002192 -0.000261 0.000453 -0.000878 17 H -0.004592 -0.026388 -0.005901 0.000232 -0.000656 0.008955 7 8 9 10 11 12 1 C 0.391429 0.004772 0.001358 0.000387 0.004714 -0.028280 2 O -0.036680 -0.032202 -0.038461 0.000194 0.002893 0.002531 3 C 0.004127 0.391721 0.379054 -0.033216 -0.028469 0.004671 4 C -0.001547 -0.028430 -0.038214 0.386854 0.380412 -0.024897 5 C -0.034453 0.004977 -0.006408 -0.039473 -0.026697 0.381295 6 H -0.041540 -0.000296 0.001661 -0.000008 -0.000086 0.002548 7 H 0.585292 -0.000063 -0.000336 0.000959 -0.000145 -0.006145 8 H -0.000063 0.562938 -0.041583 -0.007167 0.001607 -0.000142 9 H -0.000336 -0.041583 0.603400 0.005003 -0.003209 -0.000112 10 H 0.000959 -0.007167 0.005003 0.594512 -0.031646 -0.006837 11 H -0.000145 0.001607 -0.003209 -0.031646 0.584604 0.000727 12 H -0.006145 -0.000142 -0.000112 -0.006837 0.000727 0.586150 13 H 0.004588 -0.000078 0.002086 0.004963 -0.006825 -0.033604 14 B 0.000872 0.000022 -0.001370 -0.000086 -0.000081 -0.000020 15 H -0.000106 0.002855 -0.001610 -0.000014 -0.000001 0.000003 16 H 0.000890 -0.000040 -0.000234 0.000007 0.000002 -0.000001 17 H -0.000195 -0.000620 0.009404 0.000000 0.000013 -0.000012 13 14 15 16 17 1 C -0.034257 -0.016954 0.002243 0.001141 -0.004592 2 O 0.000295 0.162242 -0.022014 -0.022029 -0.026388 3 C 0.000670 -0.016480 0.001016 0.002192 -0.005901 4 C -0.037880 0.002744 0.000469 -0.000261 0.000232 5 C 0.388719 0.001939 -0.000206 0.000453 -0.000656 6 H -0.008179 -0.001150 -0.000243 -0.000878 0.008955 7 H 0.004588 0.000872 -0.000106 0.000890 -0.000195 8 H -0.000078 0.000022 0.002855 -0.000040 -0.000620 9 H 0.002086 -0.001370 -0.001610 -0.000234 0.009404 10 H 0.004963 -0.000086 -0.000014 0.000007 0.000000 11 H -0.006825 -0.000081 -0.000001 0.000002 0.000013 12 H -0.033604 -0.000020 0.000003 -0.000001 -0.000012 13 H 0.592286 -0.000103 -0.000002 0.000001 0.000147 14 B -0.000103 3.516701 0.407905 0.409265 0.399919 15 H -0.000002 0.407905 0.785228 -0.021121 -0.028187 16 H 0.000001 0.409265 -0.021121 0.782707 -0.028701 17 H 0.000147 0.399919 -0.028187 -0.028701 0.814029 Mulliken charges: 1 1 C 0.073722 2 O -0.458769 3 C 0.065455 4 C -0.226710 5 C -0.245591 6 H 0.142905 7 H 0.133053 8 H 0.141730 9 H 0.129573 10 H 0.125567 11 H 0.122188 12 H 0.122125 13 H 0.127172 14 B 0.134634 15 H -0.126215 16 H -0.123393 17 H -0.137447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349680 2 O -0.458769 3 C 0.336758 4 C 0.021045 5 C 0.003706 14 B -0.252421 Electronic spatial extent (au): = 614.6199 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6518 Y= -0.0444 Z= -0.1997 Tot= 5.6555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.5984 YY= -36.2448 ZZ= -39.9943 XY= 0.0808 XZ= 0.6671 YZ= 0.3131 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3192 YY= 6.0344 ZZ= 2.2848 XY= 0.0808 XZ= 0.6671 YZ= 0.3131 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 48.7738 YYY= 0.3865 ZZZ= -4.2026 XYY= 8.6016 XXY= -0.1470 XXZ= -2.0497 XZZ= 9.6600 YZZ= -0.0732 YYZ= -1.7192 XYZ= 0.7126 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -638.6426 YYYY= -234.2279 ZZZZ= -90.6260 XXXY= 0.4925 XXXZ= 4.3262 YYYX= 0.0308 YYYZ= -0.4461 ZZZX= 7.5696 ZZZY= 0.8174 XXYY= -141.7817 XXZZ= -116.6015 YYZZ= -52.6300 XXYZ= 1.0400 YYXZ= 1.3648 ZZXY= -0.0853 N-N= 2.556149213849D+02 E-N=-1.111596026128D+03 KE= 2.566185333249D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d,p)|C4H11B1O1|TAM10| 09-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||Title Card Re quired||0,1|C,-1.0205982536,0.6260152617,-0.0947291903|O,0.2884742156, 1.2730411222,-0.2138597394|C,1.3429083436,0.3381284551,0.1480346766|C, 0.7474500965,-1.0183702228,-0.198640479|C,-0.7217890984,-0.8432586905, 0.2283366016|H,-1.5767787031,1.1444630023,0.6878888454|H,-1.5204116914 ,0.769921749,-1.0552046261|H,2.224933823,0.6248924826,-0.4249165553|H, 1.5500287533,0.4478062907,1.2185628976|H,0.8224156044,-1.202526397,-1. 2752543106|H,1.2484746598,-1.836398154,0.324801956|H,-1.4005453994,-1. 5234099258,-0.2918150659|H,-0.8247807035,-1.0232331206,1.3028277305|B, 0.4148862994,2.802270353,0.3892568812|H,1.530804742,3.1309694309,0.070 9184855|H,-0.4710020627,3.3942936245,-0.1754261696|H,0.2481267945,2.66 00573687,1.5828891417||Version=EM64W-G09RevD.01|State=1-A|HF=-259.1094 12|RMSD=4.953e-009|RMSF=1.641e-005|Dipole=-0.2432472,-2.198435,-0.2421 09|Quadrupole=4.3626559,-5.9438193,1.5811635,-1.1477449,0.1056875,-1.0 85922|PG=C01 [X(C4H11B1O1)]||@ NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP Job cpu time: 0 days 0 hours 18 minutes 31.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 09 15:02:55 2013.