Entering Link 1 = L1.EXE PID= 2494. Copyright (c) 1988,1990,1992,1993,1995, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision B.2, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *********************************************** Gaussian 94: 486-Windows-G94RevB.2 3-May-1995 27-Dec-1995 *********************************************** %chk=631msf Default route: MaxDisk=209715200 -------------------- # HF/6-31G* FREQ MP2 -------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 8/6=3,8=1,9=4000,10=1,19=11,23=2,27=209715200,30=-1/1,4; 11/6=1,8=1,15=11,17=12,27=1,28=-2,29=300/1,11,10; 10/6=2,21=1/2; 8/6=4,8=1,10=1,19=11,23=2,27=209715200,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=11,17=2,28=-2/2,10,12; 7/8=1,10=1,12=2,25=1/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1/10=4,30=1/3; 99//99; ---------------- BC3H5 Boron tool ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 R2 B 1 R3 2 A3 H 1 R4 2 A4 3 D4 0 H 1 R5 2 A5 3 D5 0 C 2 R6 1 A6 3 D6 0 H 2 R7 1 A7 6 D7 0 H 2 R8 1 A8 6 D8 0 H 6 R9 2 A9 1 D9 0 Variables: R2 1.58777 R3 1.51632 R4 1.08803 R5 1.08803 R6 1.60689 R7 1.0927 R8 1.0927 R9 1.0734 A3 69.44498 A4 113.83126 A5 113.82974 A6 100.92209 A7 110.01703 A8 110.0166 A9 125.98799 D4 -114.54015 D5 114.53841 D6 0.0015 D7 -117.93457 D8 117.93338 D9 -179.98852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.5878 calculate D2E/DX2 analytically ! ! R3 1.5163 calculate D2E/DX2 analytically ! ! R4 1.088 calculate D2E/DX2 analytically ! ! R5 1.088 calculate D2E/DX2 analytically ! ! R6 1.6069 calculate D2E/DX2 analytically ! ! R7 1.0927 calculate D2E/DX2 analytically ! ! R8 1.0927 calculate D2E/DX2 analytically ! ! R9 1.0734 calculate D2E/DX2 analytically ! ! A3 69.445 calculate D2E/DX2 analytically ! ! A4 113.8313 calculate D2E/DX2 analytically ! ! A5 113.8297 calculate D2E/DX2 analytically ! ! A6 100.9221 calculate D2E/DX2 analytically ! ! A7 110.017 calculate D2E/DX2 analytically ! ! A8 110.0166 calculate D2E/DX2 analytically ! ! A9 125.988 calculate D2E/DX2 analytically ! ! D4 -114.5401 calculate D2E/DX2 analytically ! ! D5 114.5384 calculate D2E/DX2 analytically ! ! D6 0.0015 calculate D2E/DX2 analytically ! ! D7 -117.9346 calculate D2E/DX2 analytically ! ! D8 117.9334 calculate D2E/DX2 analytically ! ! D9 -179.9885 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 31 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.587774( 1) 3 3 B 1 1.516319( 2) 2 69.445( 9) 4 4 H 1 1.088030( 3) 2 113.831( 10) 3 -114.540( 16) 0 5 5 H 1 1.088030( 4) 2 113.830( 11) 3 114.538( 17) 0 6 6 C 2 1.606892( 5) 1 100.922( 12) 3 0.001( 18) 0 7 7 H 2 1.092702( 6) 1 110.017( 13) 6 -117.935( 19) 0 8 8 H 2 1.092702( 7) 1 110.017( 14) 6 117.933( 20) 0 9 9 H 6 1.073396( 8) 2 125.988( 15) 1 -179.989( 21) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.587774 3 5 1.419784 0.000000 0.532390 4 1 -0.413364 0.905362 -0.439612 5 1 -0.413341 -0.905386 -0.439586 6 6 1.577784 0.000041 1.892238 7 1 -0.480944 -0.907078 1.961805 8 1 -0.480974 0.907066 1.961797 9 1 2.032540 -0.000121 2.864543 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587774 0.000000 3 B 1.516319 1.769073 0.000000 4 H 1.088030 2.258505 2.263824 0.000000 5 H 1.088030 2.258487 2.263804 1.810748 0.000000 6 C 2.463730 1.606892 1.368996 3.197155 3.197152 7 H 2.214221 1.092702 2.545345 3.009371 2.402343 8 H 2.214216 1.092702 2.545359 2.402362 3.009352 9 H 3.512382 2.400283 2.411308 4.209488 4.209407 6 7 8 9 6 C 0.000000 7 H 2.250792 0.000000 8 H 2.250781 1.814144 0.000000 9 H 1.073396 2.820480 2.820583 0.000000 Interatomic angles: C2-C1-B3= 69.445 C2-C1-H4=113.8313 B3-C1-H4=119.841 C2-C1-H5=113.8297 B3-C1-H5=119.8391 H4-C1-H5=112.6347 C1-C2-C6=100.9221 C1-C2-H7=110.017 C6-C2-H7=111.5513 C1-C2-H8=110.0166 C6-C2-H8=111.5504 H7-C2-H8=112.2218 C2-C6-H9=125.988 Stoichiometry C3H5B Framework group C1[X(C3H5B)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -1.194923 -0.197218 0.000003 2 6 0.037471 0.803897 -0.000001 3 5 0.113501 -0.963541 0.000009 4 1 -1.796771 -0.153562 -0.905359 5 1 -1.796738 -0.153552 0.905388 6 6 1.268606 -0.228773 -0.000036 7 1 0.024542 1.413032 0.907074 8 1 0.024519 1.413041 -0.907071 9 1 2.310017 0.031309 0.000126 ---------------------------------------------------------- Rotational constants (GHZ): 19.2897304 9.7587589 7.0815822 Isotopes: C-12,C-12,B-11,H-1,H-1,C-12,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 70 basis functions 132 primitive gaussians 14 alpha electrons 14 beta electrons nuclear repulsion energy 97.4618263048 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.159D-03 Projected INDO Guess. Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 3539691. SCF Done: E(RHF) = -141.073837974 A.U. after 14 cycles Convg = 0.4153D-08 -V/T = 2.0010 S**2 = 0.0000 Range of M.O.s used for correlation: 5 70 NBasis= 70 NAE= 14 NBE= 14 NFC= 4 NFV= 0 NROrb= 66 NOA= 10 NOB= 10 NVA= 56 NVB= 56 Semi-Direct transformation. ModeAB= 4 MOrb= 14 LenV= 3792162 LASXX= 830326 LTotXX= 830326 LenRXX= 1705907 LTotAB= 875581 MaxLAS= 2435300 LenRXY= 0 NonZer= 2536233 LenScr= 7596512 LnRSAI= 2435300 LnScr1= 7602402 MaxDsk= 209715200 Total= 19340121 SrtSym= F JobTyp=0 Pass 1: I= 1 to 14. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2260119318D-01 E2= -0.5841397919D-01 alpha-beta T2 = 0.1346821176D+00 E2= -0.3547486357D+00 beta-beta T2 = 0.2260119318D-01 E2= -0.5841397919D-01 ANorm= 0.1086224886D+01 E2= -0.4715765941D+00 EUMP2= -0.14154541456779D+03 G2DrvN: can do 9 atoms at a time, so will make 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 19 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.98D-15 Conv= 1.00D-12. Inverted reduced A of dimension 185 with in-core refinement. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 30 IRICut= 30 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Form MO integral derivatives with frozen-active canonical formalism. MDV= 4000000. Discarding MO integrals. Reordered first order wavefunction length = 1229312 WUsed= 2422628 WInt= 2944 WEnd= 19717632 Dk804= 2458624 Dk1111= 10806643 Dk1112= 7990528 MaxDsk= 209715200 LAFull= 1229312 LimDsk= 209715200 NUsed= 24783684 19021284 13899150 13739084 11722244 10377684 In DefCFB: NBatch= 1, ICI= 14, ICA= 56, LFMax= 12 Large arrays: LIAPS= 15366400, LIARS= 5762400 words. Semi-Direct transformation. ModeAB= 2 MOrb= 14 LenV= 3794754 LASXX= 2037686 LTotXX= 2037686 LenRXX= 2037686 LTotAB= 2126845 MaxLAS= 2435300 LenRXY= 2435300 NonZer= 4075372 LenScr= 9907812 LnRSAI= 0 LnScr1= 0 MaxDsk= 209715200 Total= 14380798 SrtSym= F JobTyp=0 Pass 1: I= 1 to 14. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2260119318D-01 E2= -0.5841397919D-01 alpha-beta T2 = 0.1346821176D+00 E2= -0.3547486357D+00 beta-beta T2 = 0.2260119318D-01 E2= -0.5841397919D-01 ANorm= 0.1536153966D+01 E2= -0.4715765941D+00 EUMP2= -0.14154541456779D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. G2DrvN: can do 9 atoms at a time, so will make 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Would need an additional 2607710 words for in-memory AO integral storage. DD1Dir will call FoFDir 1 times, MxPair= 210 NAB= 105 NAA= 0 NBB= 0. Spin AB IR= 105 I= 14 J= 14 Mu= 36 Nu= 36 IOp=1 MuP= 36 NuP= 36 FactIJ= 0.0 Fact= 0.0 A=-9.9863613108D-01 AP=-9.9863613108D-01 Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 210 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Incrementing Dipole Derivatives Incrementing Force Constants Incrementing Polarizabilities Discarding MO integrals. Full mass-weighted force constant matrix: Low frequencies --- -15.0437 -3.1477 -0.0005 0.0003 0.0006 9.7823 Low frequencies --- 316.9857 575.9225 637.1413 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 ?A ?A ?A Frequencies -- 316.9845 575.9225 637.1413 Red. masses -- 2.5339 1.2169 8.4279 Frc consts -- 0.1500 0.2378 2.0158 IR Inten -- 1.2331 62.1736 28.3783 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 0.01 -0.19 0.02 0.00 2 6 0.00 0.00 0.13 0.00 0.00 0.00 -0.30 -0.02 0.00 3 5 0.00 0.00 0.27 0.00 0.00 -0.05 0.06 0.48 0.00 4 1 0.37 -0.11 -0.37 0.10 0.04 -0.05 -0.16 -0.25 -0.03 5 1 -0.37 0.11 -0.37 -0.10 -0.04 -0.05 -0.16 -0.25 0.03 6 6 0.00 0.00 -0.21 0.00 0.00 0.13 0.44 -0.38 0.00 7 1 -0.01 -0.13 0.22 -0.04 0.06 -0.04 -0.02 -0.09 0.02 8 1 0.01 0.13 0.22 0.04 -0.06 -0.04 -0.02 -0.09 -0.02 9 1 0.00 0.00 -0.40 0.00 0.00 -0.97 0.32 0.10 0.00 4 5 6 ?A ?A ?A Frequencies -- 711.5925 831.3831 917.6223 Red. masses -- 7.0084 2.0616 1.2777 Frc consts -- 2.0909 0.8396 0.6339 IR Inten -- 5.0764 20.1002 0.0166 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.39 0.00 0.09 -0.06 0.00 0.00 0.00 -0.12 2 6 -0.44 -0.04 0.00 -0.07 0.26 0.00 0.00 0.00 0.03 3 5 0.17 -0.33 0.00 0.00 -0.06 0.00 0.00 0.00 0.10 4 1 0.17 0.10 0.03 0.05 -0.28 0.01 -0.40 0.51 0.18 5 1 0.17 0.10 -0.03 0.05 -0.28 -0.01 0.40 -0.51 0.18 6 6 0.02 -0.10 0.00 -0.02 -0.08 0.00 0.00 0.00 -0.02 7 1 0.03 -0.04 -0.01 -0.08 0.24 0.01 -0.06 0.14 -0.06 8 1 0.03 -0.04 0.01 -0.08 0.24 -0.01 0.06 -0.14 -0.06 9 1 -0.14 0.58 0.00 0.15 -0.76 0.00 0.00 0.00 -0.12 7 8 9 ?A ?A ?A Frequencies -- 925.8035 1009.1386 1088.3150 Red. masses -- 1.0698 1.2169 2.2288 Frc consts -- 0.5402 0.7301 1.5554 IR Inten -- 0.2180 0.5272 10.8408 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.02 0.01 0.00 0.19 0.10 0.00 2 6 0.00 0.00 0.04 -0.05 -0.09 0.00 0.01 -0.14 0.00 3 5 0.00 0.00 -0.03 0.03 0.02 0.00 -0.10 0.17 0.00 4 1 0.33 0.32 -0.16 0.04 0.37 0.01 0.26 -0.54 -0.06 5 1 -0.33 -0.32 -0.16 0.04 0.37 -0.01 0.26 -0.54 0.06 6 6 0.00 0.00 -0.02 0.04 0.07 0.00 -0.11 0.00 0.00 7 1 0.25 0.38 -0.21 -0.34 -0.09 -0.01 -0.20 -0.13 0.00 8 1 -0.25 -0.38 -0.21 -0.34 -0.09 0.01 -0.20 -0.13 0.00 9 1 0.00 0.00 0.15 0.22 -0.64 0.00 -0.08 -0.15 0.00 10 11 12 ?A ?A ?A Frequencies -- 1093.5711 1143.9116 1187.8097 Red. masses -- 1.2006 2.0070 1.1804 Frc consts -- 0.8460 1.5473 0.9812 IR Inten -- 5.9835 9.6732 0.1579 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.17 0.15 0.00 0.00 0.00 0.09 2 6 0.00 0.00 0.12 0.03 -0.06 0.00 0.00 0.00 -0.08 3 5 0.00 0.00 -0.04 0.09 -0.09 0.00 0.00 0.00 0.01 4 1 -0.07 -0.27 0.03 -0.22 -0.50 -0.02 0.23 0.34 -0.04 5 1 0.07 0.27 0.03 -0.22 -0.50 0.02 -0.23 -0.34 -0.04 6 6 0.00 0.00 -0.05 0.05 0.12 0.00 0.00 0.00 -0.02 7 1 -0.46 0.42 -0.16 0.18 -0.03 -0.02 -0.54 -0.18 0.03 8 1 0.46 -0.42 -0.16 0.18 -0.03 0.02 0.54 0.18 0.03 9 1 0.00 0.00 0.01 0.21 -0.45 0.00 0.00 0.00 0.06 13 14 15 ?A ?A ?A Frequencies -- 1203.3379 1526.0979 1567.8938 Red. masses -- 1.3613 1.1269 1.1137 Frc consts -- 1.1614 1.5464 1.6130 IR Inten -- 17.2828 3.1326 16.1435 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.00 0.09 0.00 0.00 -0.03 0.00 0.00 2 6 0.11 0.05 0.00 0.01 0.02 0.00 0.00 0.09 0.00 3 5 -0.01 -0.08 0.00 0.02 0.03 0.00 -0.01 -0.02 0.00 4 1 -0.07 -0.11 0.00 -0.53 -0.01 0.39 0.17 0.00 -0.13 5 1 -0.07 -0.11 0.00 -0.53 -0.01 -0.39 0.17 0.00 0.13 6 6 0.06 -0.05 0.00 -0.03 -0.01 0.00 0.01 0.01 0.00 7 1 -0.65 0.05 0.00 -0.01 -0.20 0.13 0.01 -0.54 0.39 8 1 -0.65 0.05 0.00 -0.01 -0.20 -0.13 0.01 -0.54 -0.39 9 1 -0.01 0.30 0.00 -0.03 -0.02 0.00 0.01 0.00 0.00 16 17 18 ?A ?A ?A Frequencies -- 1643.0946 3116.8539 3188.6291 Red. masses -- 6.7106 1.0512 1.0577 Frc consts -- 10.6742 6.0167 6.3360 IR Inten -- 8.0500 31.6010 8.0766 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.05 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 2 6 0.08 0.01 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 3 5 0.55 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.07 0.08 -0.14 0.01 0.00 0.01 0.37 -0.03 0.60 5 1 0.07 0.08 0.14 0.01 0.00 -0.01 0.37 -0.03 -0.60 6 6 -0.38 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.18 0.01 0.00 0.00 0.37 0.60 0.00 -0.01 -0.01 8 1 -0.18 0.01 0.00 0.00 0.37 -0.60 0.00 -0.01 0.01 9 1 -0.54 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 ?A ?A ?A Frequencies -- 3196.4694 3264.1576 3415.2349 Red. masses -- 1.1181 1.1128 1.1113 Frc consts -- 6.7310 6.9857 7.6371 IR Inten -- 15.3929 3.8302 6.5103 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 0.00 2 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 4 1 0.03 -0.01 0.05 -0.39 0.03 -0.58 0.00 0.00 0.00 5 1 -0.03 0.01 0.04 0.39 -0.03 -0.58 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.03 0.00 7 1 0.00 -0.39 -0.59 0.00 -0.03 -0.04 0.00 0.00 0.00 8 1 0.00 0.39 -0.59 0.00 0.03 -0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.96 -0.24 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 5 and mass 11.00931 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 52.04843 amu. Principle axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 93.55969 184.93552 254.84999 X 0.99962 0.02769 0.00001 Y -0.02769 0.99962 0.00000 Z -0.00001 0.00000 1.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. ROTATIONAL TEMPERATURES (KELVIN) 0.92576 0.46834 0.33986 ROTATIONAL CONSTANTS (GHZ) 19.28973 9.75876 7.08158 Zero-point vibrational energy 194757.8 (Joules/Mol) 46.54824 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 2 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 456.07 828.62 916.70 1023.82 1196.17 (KELVIN) 1320.25 1332.02 1451.92 1565.83 1573.40 1645.82 1708.98 1731.32 2195.70 2255.84 2364.03 4484.43 4587.70 4598.98 4696.37 4913.73 Zero-point correction= 0.074179 (Hartree/Particle) Thermal correction to Energy= 0.078156 Thermal correction to Enthalpy= 0.079100 Thermal correction to Gibbs Free Energy= 0.048645 Sum of electronic and zero-point Energies= -141.471235 Sum of electronic and thermal Energies= -141.467258 Sum of electronic and thermal Enthalpies= -141.466314 Sum of electronic and thermal Free Energies= -141.496770 E CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 49.044 13.766 64.099 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 37.772 ROTATIONAL 0.889 2.981 23.004 VIBRATIONAL 47.266 7.804 3.322 VIBRATION 1 0.704 1.641 1.326 VIBRATION 2 0.932 1.083 0.493 Q LOG10(Q) LN(Q) TOTAL BOT 0.421691D-22 -22.375006 -51.980353 TOTAL V=0 0.555767D+12 11.744893 26.583617 VIB (BOT) 0.120192D-33 -33.920124 -78.103972 VIB (BOT) 1 0.594102D+00 -0.226139 -0.520704 VIB (BOT) 2 0.265670D+00 -0.575658 -1.325502 VIB (V=0) 0.158407D+01 0.199775 0.459998 VIB (V=0) 1 0.127650D+01 0.106022 0.244124 VIB (V=0) 2 0.106620D+01 0.027838 0.064099 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.147595D+08 7.169072 16.507398 ROTATIONAL 0.237709D+05 4.376046 10.076219 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000329981 -0.000001018 -0.000601985 2 6 -0.000269488 0.000001324 0.000689861 3 5 -0.000290418 0.000002238 0.000050731 4 1 0.000003590 0.000041571 0.000100956 5 1 0.000003242 -0.000040931 0.000100635 6 6 0.000097216 -0.000006466 -0.000179041 7 1 0.000068236 -0.000015050 -0.000091077 8 1 0.000068093 0.000014730 -0.000090865 9 1 -0.000010451 0.000003604 0.000020785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689861 RMS 0.000210719 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000350( 1) 3 B 1 -0.000254( 2) 2 -0.000428( 9) 4 H 1 -0.000008( 3) 2 -0.000220( 10) 3 0.000039( 16) 0 5 H 1 -0.000008( 4) 2 -0.000219( 11) 3 -0.000038( 17) 0 6 C 2 0.000055( 5) 1 -0.000485( 12) 3 -0.000005( 18) 0 7 H 2 -0.000049( 6) 1 -0.000164( 13) 6 0.000131( 19) 0 8 H 2 -0.000049( 7) 1 -0.000163( 14) 6 -0.000130( 20) 0 9 H 6 0.000014( 8) 2 -0.000037( 15) 1 -0.000006( 21) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000484707 RMS 0.000195349 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.26150 -11.24061 -11.20196 -7.59005 -1.09858 Alpha occ. eigenvalues -- -0.89806 -0.79110 -0.67681 -0.64062 -0.53806 Alpha occ. eigenvalues -- -0.52667 -0.45360 -0.43547 -0.30322 Alpha virt. eigenvalues -- 0.13639 0.20511 0.23999 0.28535 0.29175 Alpha virt. eigenvalues -- 0.30700 0.33106 0.37262 0.37418 0.46448 Alpha virt. eigenvalues -- 0.49088 0.62780 0.67025 0.68808 0.72337 Alpha virt. eigenvalues -- 0.74776 0.80347 0.81763 0.89248 0.89507 Alpha virt. eigenvalues -- 0.90444 1.02778 1.07459 1.09011 1.12718 Alpha virt. eigenvalues -- 1.16618 1.18039 1.20754 1.27078 1.32655 Alpha virt. eigenvalues -- 1.53069 1.54498 1.61407 1.61680 1.79073 Alpha virt. eigenvalues -- 1.89967 1.93352 2.06290 2.09911 2.21787 Alpha virt. eigenvalues -- 2.24763 2.41524 2.43564 2.51908 2.55648 Alpha virt. eigenvalues -- 2.58818 2.71913 2.74658 2.75575 2.90828 Alpha virt. eigenvalues -- 2.99830 3.17395 3.89420 4.60040 4.77320 Alpha virt. eigenvalues -- 4.89197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.150538 0.264023 0.383896 0.389717 0.389718 -0.060791 2 C 0.264023 5.142193 -0.074392 -0.025345 -0.025347 0.291596 3 B 0.383896 -0.074392 3.875025 -0.019977 -0.019976 0.780711 4 H 0.389717 -0.025345 -0.019977 0.480639 -0.023833 -0.000065 5 H 0.389718 -0.025347 -0.019976 -0.023833 0.480640 -0.000066 6 C -0.060791 0.291596 0.780711 -0.000065 -0.000066 5.001298 7 H -0.027276 0.385764 -0.011776 0.000544 -0.001090 -0.041352 8 H -0.027280 0.385766 -0.011776 -0.001089 0.000544 -0.041354 9 H 0.003878 -0.018799 -0.034073 -0.000091 -0.000091 0.373364 7 8 9 1 C -0.027276 -0.027280 0.003878 2 C 0.385764 0.385766 -0.018799 3 B -0.011776 -0.011776 -0.034073 4 H 0.000544 -0.001089 -0.000091 5 H -0.001090 0.000544 -0.000091 6 C -0.041352 -0.041354 0.373364 7 H 0.553714 -0.040053 -0.000489 8 H -0.040053 0.553715 -0.000489 9 H -0.000489 -0.000489 0.476935 Total atomic charges: 1 1 C -0.466423 2 C -0.325460 3 B 0.132338 4 H 0.199502 5 H 0.199501 6 C -0.303340 7 H 0.182013 8 H 0.182015 9 H 0.199855 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067420 2 C 0.038568 3 B 0.132338 4 H 0.000000 5 H 0.000000 6 C -0.103485 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 220.6362 Charge= 0.0000 electrons Dipole moment (Debye): X= -1.0880 Y= 0.6653 Z= 0.0002 Tot= 1.2753 Quadrupole moment (Debye-Ang): XX= -23.5382 YY= -24.3531 ZZ= -25.6030 XY= 1.1255 XZ= 0.0005 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 1.3802 YYY= 2.3534 ZZZ= 0.0004 XYY= -0.5264 XXY= 3.2208 XXZ= 0.0010 XZZ= -4.2513 YZZ= 3.3199 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -154.7410 YYYY= -92.7369 ZZZZ= -42.3650 XXXY= 3.9426 XXXZ= 0.0029 YYYX= 1.0307 YYYZ= 0.0000 ZZZX= 0.0006 ZZZY= -0.0001 XXYY= -49.4874 XXZZ= -36.3491 YYZZ= -23.1632 XXYZ= 0.0000 YYXZ= 0.0002 ZZXY= 1.6618 N-N= 9.746182630477D+01 E-N=-5.226930461135D+02 KE= 1.409343553092D+02 Exact polarizability: 46.746 1.263 41.250 0.000 0.000 30.163 Approx polarizability: 41.953 3.633 40.502 -0.001 -0.001 28.873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.02855 0.07342 0.07529 0.08376 0.12189 Eigenvalues --- 0.13711 0.14648 0.19013 0.19406 0.24168 Eigenvalues --- 0.24204 0.28006 0.32282 0.34143 0.34978 Eigenvalues --- 0.36637 0.37733 0.38334 0.40531 0.75483 Eigenvalues --- 8.98509 Angle between quadratic step and forces= 40.28 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R2 3.00046 0.00035 0.00000 0.00390 0.00390 3.00435 R3 2.86543 -0.00025 0.00000 -0.00165 -0.00165 2.86378 R4 2.05608 -0.00001 0.00000 -0.00005 -0.00005 2.05602 R5 2.05608 -0.00001 0.00000 -0.00006 -0.00006 2.05602 R6 3.03659 0.00006 0.00000 -0.00041 -0.00041 3.03617 R7 2.06491 -0.00005 0.00000 -0.00023 -0.00023 2.06468 R8 2.06491 -0.00005 0.00000 -0.00023 -0.00023 2.06468 R9 2.02843 0.00001 0.00000 0.00003 0.00003 2.02846 A3 1.21204 -0.00043 0.00000 -0.00075 -0.00075 1.21130 A4 1.98673 -0.00022 0.00000 -0.00160 -0.00160 1.98513 A5 1.98670 -0.00022 0.00000 -0.00157 -0.00157 1.98513 A6 1.76142 -0.00048 0.00000 -0.00097 -0.00097 1.76045 A7 1.92016 -0.00016 0.00000 -0.00116 -0.00116 1.91900 A8 1.92015 -0.00016 0.00000 -0.00115 -0.00115 1.91900 A9 2.19891 -0.00004 0.00000 0.00000 0.00000 2.19890 D4 -1.99910 0.00004 0.00000 -0.00067 -0.00067 -1.99978 D5 1.99907 -0.00004 0.00000 0.00070 0.00070 1.99978 D6 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D7 -2.05835 0.00013 0.00000 0.00018 0.00018 -2.05817 D8 2.05833 -0.00013 0.00000 -0.00016 -0.00016 2.05817 D9 -3.14139 -0.00001 0.00000 -0.00020 -0.00020 -3.14159 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.003896 0.001800 NO RMS Displacement 0.001164 0.001200 YES Predicted change in Energy=-1.820666D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|GINC-UNK|Freq|RMP2-FC|6-31G(d)|C3H5B1|PCUSER|27-Dec-1995|1||# HF/6 -31G* FREQ MP2||BC3H5 Boron tool||0,1|C|C,1,R2|B,1,R3,2,A3|H,1,R4,2,A4 ,3,D4,0|H,1,R5,2,A5,3,D5,0|C,2,R6,1,A6,3,D6,0|H,2,R7,1,A7,6,D7,0|H,2,R 8,1,A8,6,D8,0|H,6,R9,2,A9,1,D9,0||R2=1.58777368|R3=1.51631934|R4=1.088 02977|R5=1.08803036|R6=1.60689184|R7=1.09270187|R8=1.09270232|R9=1.073 39644|A3=69.44497515|A4=113.83125838|A5=113.82974195|A6=100.92209017|A 7=110.01702562|A8=110.01660082|A9=125.98799257|D4=-114.54014918|D5=114 .53840994|D6=0.00149737|D7=-117.93456619|D8=117.93337807|D9=-179.98851 857||Version=486-Windows-G94RevB.2|HF=-141.073838|MP2=-141.5454146|RMS D=4.153e-009|RMSF=2.107e-004|Dipole=-0.5740119,-0.0000848,0.0250948|Di 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85,-0.00036009,-0.00037572,-0.00032898,-0.00036026,0.00037568,-0.00002 231,0.01130198,0.00196258,0.00000085,-0.00082455,0.00435428,-0.0000008 4,0.00764614,-0.00627106,0.00000184,-0.00337192,-0.00037768,-0.0001308 2,0.00022472,-0.00037756,0.00013073,0.00022535,-0.14081746,0.00005000, -0.34285889,-0.00053416,0.00020348,-0.00016104,-0.00053410,-0.00020371 ,-0.00016097,0.14259515,-0.00005154,0.33928118||-0.00032998,0.00000102 ,0.00060198,0.00026949,-0.00000132,-0.00068986,0.00029042,-0.00000224, -0.00005073,-0.00000359,-0.00004157,-0.00010096,-0.00000324,0.00004093 ,-0.00010063,-0.00009722,0.00000647,0.00017904,-0.00006824,0.00001505, 0.00009108,-0.00006809,-0.00001473,0.00009087,0.00001045,-0.00000360,- 0.00002078|||@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 13 hours 7 minutes 3.0 seconds. File lengths (MBytes): RWF= 196 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94