Entering Link 1 = L1.EXE PID= 2318. 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 31-Dec-1995 *********************************************** %chk=631MSF Default route: MaxDisk=209715200 -------------------- #RHF/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=1,25=1,30=1/1,2,3; 4/7=1/1; 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; ----------- B (CH2)3 CH ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B C 1 R2 C 1 R3 2 A3 C 1 R4 2 A4 3 D4 0 C 1 R5 2 A5 3 D5 0 H 2 R6 1 A6 3 D6 0 H 2 R7 1 A7 6 D7 0 H 3 R8 1 A8 2 D8 0 H 3 R9 1 A9 8 D9 0 H 4 R10 1 A10 2 D10 0 H 4 R11 1 A11 10 D11 0 H 5 R12 1 A12 2 D12 0 Variables: R2 1.56221 R3 1.5625 R4 1.56251 R5 1.61 R6 1.08949 R7 1.0895 R8 1.0895 R9 1.08949 R10 1.08949 R11 1.0895 R12 1.08618 A3 96.65316 A4 96.65255 A5 59.61163 A6 120.91334 A7 120.91296 A8 120.90647 A9 120.90339 A10 120.90245 A11 120.90671 A12 179.93141 D4 97.50851 D5 48.75457 D6 -151.03701 D7 -155.4346 D8 -53.53659 D9 -155.38336 D10 -151.0816 D11 -155.38116 D12 -1.64558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.5622 calculate D2E/DX2 analytically ! ! R3 1.5625 calculate D2E/DX2 analytically ! ! R4 1.5625 calculate D2E/DX2 analytically ! ! R5 1.61 calculate D2E/DX2 analytically ! ! R6 1.0895 calculate D2E/DX2 analytically ! ! R7 1.0895 calculate D2E/DX2 analytically ! ! R8 1.0895 calculate D2E/DX2 analytically ! ! R9 1.0895 calculate D2E/DX2 analytically ! ! R10 1.0895 calculate D2E/DX2 analytically ! ! R11 1.0895 calculate D2E/DX2 analytically ! ! R12 1.0862 calculate D2E/DX2 analytically ! ! A3 96.6532 calculate D2E/DX2 analytically ! ! A4 96.6526 calculate D2E/DX2 analytically ! ! A5 59.6116 calculate D2E/DX2 analytically ! ! A6 120.9133 calculate D2E/DX2 analytically ! ! A7 120.913 calculate D2E/DX2 analytically ! ! A8 120.9065 calculate D2E/DX2 analytically ! ! A9 120.9034 calculate D2E/DX2 analytically ! ! A10 120.9024 calculate D2E/DX2 analytically ! ! A11 120.9067 calculate D2E/DX2 analytically ! ! A12 179.9314 calculate D2E/DX2 analytically ! ! D4 97.5085 calculate D2E/DX2 analytically ! ! D5 48.7546 calculate D2E/DX2 analytically ! ! D6 -151.037 calculate D2E/DX2 analytically ! ! D7 -155.4346 calculate D2E/DX2 analytically ! ! D8 -53.5366 calculate D2E/DX2 analytically ! ! D9 -155.3834 calculate D2E/DX2 analytically ! ! D10 -151.0816 calculate D2E/DX2 analytically ! ! D11 -155.3812 calculate D2E/DX2 analytically ! ! D12 -1.6456 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 40 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 B 2 2 C 1 1.562206( 1) 3 3 C 1 1.562499( 2) 2 96.653( 12) 4 4 C 1 1.562509( 3) 2 96.653( 13) 3 97.509( 22) 0 5 5 C 1 1.610002( 4) 2 59.612( 14) 3 48.755( 23) 0 6 6 H 2 1.089495( 5) 1 120.913( 15) 3 -151.037( 24) 0 7 7 H 2 1.089495( 6) 1 120.913( 16) 6 -155.435( 25) 0 8 8 H 3 1.089497( 7) 1 120.906( 17) 2 -53.537( 26) 0 9 9 H 3 1.089494( 8) 1 120.903( 18) 8 -155.383( 27) 0 10 10 H 4 1.089494( 9) 1 120.902( 19) 2 -151.082( 28) 0 11 11 H 4 1.089497( 10) 1 120.907( 20) 10 -155.381( 29) 0 12 12 H 5 1.086176( 11) 1 179.931( 21) 2 -1.646( 30) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.562206 3 6 1.551976 0.000000 -0.181029 4 6 -0.202804 -1.538681 -0.181014 5 6 0.915626 -1.044239 0.814434 6 1 -0.817823 -0.452636 2.121924 7 1 0.555627 0.751665 2.121918 8 1 2.172181 0.751797 0.305952 9 1 2.012962 -0.452068 -1.058595 10 1 0.185134 -2.054777 -1.058594 11 1 -1.029203 -2.055325 0.305963 12 1 1.532940 -1.748208 1.365006 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 C 1.562206 0.000000 3 C 1.562499 2.333988 0.000000 4 C 1.562509 2.333985 2.333837 0.000000 5 C 1.610002 1.577329 1.576808 1.576792 0.000000 6 H 2.318680 1.089495 3.335329 2.619402 2.250415 7 H 2.318676 1.089495 2.619404 3.335326 2.250419 8 H 2.318874 2.619493 1.089497 3.335263 2.250162 9 H 2.318837 3.335413 1.089494 2.619255 2.250122 10 H 2.318837 3.335412 2.619254 1.089494 2.250120 11 H 2.318886 2.619497 3.335267 1.089497 2.250154 12 H 2.696178 2.333457 2.333842 2.333856 1.086176 6 7 8 9 10 6 H 0.000000 7 H 1.826666 0.000000 8 H 3.699803 2.431251 0.000000 9 H 4.257822 3.699793 1.826645 0.000000 10 H 3.699793 4.257821 3.699622 2.430974 0.000000 11 H 2.431256 3.699807 4.257792 3.699624 1.826644 12 H 2.788820 2.788803 2.789310 2.790026 2.790055 11 12 11 H 0.000000 12 H 2.789349 0.000000 Interatomic angles: C2-B1-C3= 96.6532 C2-B1-C4= 96.6526 C3-B1-C4= 96.6323 C2-B1-C5= 59.6116 C3-B1-C5= 59.5841 C4-B1-C5= 59.5833 B1-C2-H6=120.9133 B1-C2-H7=120.913 H6-C2-H7=113.9238 B1-C3-H8=120.9065 B1-C3-H9=120.9034 H8-C3-H9=113.9218 B1-C4-H10=120.9024 B1-C4-H11=120.9067 H10-C4-H11=113.9217 B1-C5-H12=179.9314 Stoichiometry C4H7B Framework group C1[X(C4H7B)] Deg. of freedom 30 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 5 0.000257 -0.000008 -0.889007 2 6 1.347552 -0.006801 -0.098287 3 6 -0.679647 -1.163503 -0.098177 4 6 -0.667866 1.170303 -0.098174 5 6 -0.000297 0.000010 0.720996 6 1 1.935525 0.903577 0.013516 7 1 1.926306 -0.923066 0.013523 8 1 -0.185364 -2.127986 0.013454 9 1 -1.762606 -1.206607 0.012903 10 1 -1.750338 1.224336 0.012882 11 1 -0.163879 2.129752 0.013441 12 1 0.000628 -0.000021 1.807171 ---------------------------------------------------------- Rotational constants (GHZ): 7.7824731 7.7816801 5.4366693 Isotopes: B-11,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 89 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. 89 basis functions 168 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 158.7306856547 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.127D-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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -180.133312348 A.U. after 12 cycles Convg = 0.3104D-08 -V/T = 2.0008 S**2 = 0.0000 Range of M.O.s used for correlation: 6 89 NBasis= 89 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 84 NOA= 13 NOB= 13 NVA= 71 NVB= 71 Semi-Direct transformation. ModeAB= 4 MOrb= 18 LenV= 3738554 LASXX= 2220804 LTotXX= 2220804 LenRXX= 4538943 LTotAB= 2318139 MaxLAS= 6416010 LenRXY= 0 NonZer= 6759747 LenScr= 13878175 LnRSAI= 6416010 LnScr1= 13679774 MaxDsk= 209715200 Total= 38512902 SrtSym= F JobTyp=0 Pass 1: I= 1 to 18. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2797932724D-01 E2= -0.7597145078D-01 alpha-beta T2 = 0.1621814343D+00 E2= -0.4539355769D+00 beta-beta T2 = 0.2797932724D-01 E2= -0.7597145078D-01 ANorm= 0.1103693838D+01 E2= -0.6058784785D+00 EUMP2= -0.18073919082690D+03 G2DrvN: can do 12 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 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 36 vectors were produced by pass 5. 25 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= 2.84D-15 Conv= 1.00D-12. Inverted reduced A of dimension 245 with in-core refinement. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 39 IRICut= 39 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 = 3266568 WUsed= 5325969 WInt= 52352 WEnd= 38728832 Dk804= 6442398 Dk1111= 28070043 Dk1112= 20960478 MaxDsk= 209715200 LAFull= 3266568 LimDsk= 209715200 NUsed= 61079951 45966683 33526085 32857917 28015311 24786908 In DefCFB: NBatch= 1, ICI= 18, ICA= 71, LFMax= 11 Large arrays: LIAPS= 40492152, LIARS= 11942910 words. Semi-Direct transformation. ModeAB= 2 MOrb= 18 LenV= 3742691 LASXX= 5396634 LTotXX= 5396634 LenRXX= 5396634 LTotAB= 5584707 MaxLAS= 6416010 LenRXY= 6416010 NonZer= 10793268 LenScr= 19932593 LnRSAI= 0 LnScr1= 0 MaxDsk= 209715200 Total= 31745237 SrtSym= F JobTyp=0 Pass 1: I= 1 to 18. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2797932724D-01 E2= -0.7597145078D-01 alpha-beta T2 = 0.1621814343D+00 E2= -0.4539355769D+00 beta-beta T2 = 0.2797932724D-01 E2= -0.7597145078D-01 ANorm= 0.1560858795D+01 E2= -0.6058784785D+00 EUMP2= -0.18073919082690D+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. Inv2: IOpt= 1 Iter= 1 AM= 2.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. G2DrvN: can do 12 atoms at a time, so will make 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Would need an additional 12474030 words for in-memory AO integral storage. DD1Dir will call FoFDir 2 times, MxPair= 332 NAB= 171 NAA= 0 NBB= 0. Spin AB IR= 166 I= 16 J= 16 Mu= 6 Nu= 6 IOp=1 MuP= 6 NuP= 6 FactIJ= 0.0 Fact= 0.0 A=-1.0237958760D+00 AP=-1.0237958760D+00 Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 332 IRICut= 332 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Spin AB IR= 5 I= 18 J= 18 Mu= 6 Nu= 6 IOp=1 MuP= 6 NuP= 6 FactIJ= 0.0 Fact= 0.0 A=-6.8897782065D-01 AP=-6.8897782065D-01 Incrementing Dipole Derivatives Incrementing Force Constants Incrementing Polarizabilities Discarding MO integrals. Full mass-weighted force constant matrix: Low frequencies --- -11.5270 -5.6780 -5.2857 -0.0007 -0.0005 0.0001 Low frequencies --- 457.4782 457.4862 566.8249 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 -- 457.4780 457.4861 566.8249 Red. masses -- 1.9527 1.9504 2.8477 Frc consts -- 0.2408 0.2405 0.5391 IR Inten -- 6.9858 6.9044 12.9537 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 5 0.16 0.01 0.00 0.01 -0.16 0.00 -0.13 0.00 0.00 2 6 0.11 -0.01 -0.07 0.01 0.16 -0.01 0.02 0.00 0.18 3 6 -0.08 0.12 0.04 -0.12 -0.03 -0.05 -0.06 0.05 -0.09 4 6 -0.11 -0.11 0.03 0.11 -0.05 0.06 -0.06 -0.05 -0.09 5 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.30 0.00 0.00 6 1 0.12 -0.03 0.03 -0.30 0.38 -0.15 0.07 -0.01 -0.06 7 1 0.06 -0.03 0.01 0.32 0.38 0.16 0.06 0.00 -0.05 8 1 -0.37 -0.02 0.12 -0.31 -0.11 0.11 -0.23 -0.06 -0.24 9 1 -0.12 0.42 -0.14 -0.14 0.20 -0.07 -0.03 0.29 0.30 10 1 -0.14 -0.45 -0.15 0.12 0.13 0.05 -0.04 -0.29 0.30 11 1 -0.42 0.04 0.13 0.25 -0.11 -0.08 -0.24 0.06 -0.25 12 1 0.29 0.02 0.00 0.02 -0.29 0.00 -0.48 0.00 0.00 4 5 6 ?A ?A ?A Frequencies -- 567.7630 729.9861 851.1389 Red. masses -- 2.8509 3.8782 1.0886 Frc consts -- 0.5415 1.2176 0.4646 IR Inten -- 12.9532 0.6765 0.0000 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 5 0.00 -0.13 0.00 0.00 0.00 0.36 0.00 0.00 0.00 2 6 0.00 -0.09 0.00 0.11 0.00 -0.14 0.00 -0.05 0.00 3 6 0.05 -0.01 -0.15 -0.05 -0.09 -0.14 -0.04 0.02 0.00 4 6 -0.05 -0.01 0.16 -0.05 0.09 -0.14 0.04 0.02 0.00 5 6 0.00 0.30 0.00 0.00 0.00 0.23 0.00 0.00 0.00 6 1 0.23 -0.20 -0.31 0.12 0.01 -0.31 -0.19 0.12 -0.34 7 1 -0.23 -0.20 0.31 0.12 -0.01 -0.31 0.19 0.11 0.34 8 1 0.18 0.10 0.21 -0.05 -0.11 -0.31 0.20 0.11 -0.34 9 1 0.06 -0.10 -0.11 -0.07 -0.10 -0.31 0.00 -0.22 0.34 10 1 -0.06 -0.10 0.11 -0.07 0.10 -0.31 0.00 -0.22 -0.34 11 1 -0.17 0.10 -0.20 -0.05 0.11 -0.31 -0.19 0.11 0.34 12 1 0.00 -0.48 0.00 0.00 0.00 0.22 0.00 0.00 0.00 7 8 9 ?A ?A ?A Frequencies -- 878.9489 879.1724 892.0463 Red. masses -- 1.0944 1.0941 3.2479 Frc consts -- 0.4981 0.4983 1.5227 IR Inten -- 6.9289 6.8964 62.1180 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 5 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.06 2 6 -0.04 0.00 0.04 0.00 0.02 0.00 -0.23 0.00 -0.01 3 6 -0.02 -0.01 -0.02 0.01 0.03 0.04 0.12 0.20 -0.01 4 6 -0.02 0.01 -0.02 -0.01 0.03 -0.04 0.11 -0.20 -0.01 5 6 0.05 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.21 6 1 -0.07 -0.01 0.28 0.03 -0.02 0.15 -0.18 0.00 -0.30 7 1 -0.07 0.01 0.28 -0.03 -0.02 -0.14 -0.18 0.00 -0.30 8 1 0.01 -0.02 -0.27 0.04 0.07 0.16 0.09 0.15 -0.30 9 1 -0.02 -0.06 -0.02 0.04 0.03 0.31 0.09 0.16 -0.30 10 1 -0.02 0.06 -0.01 -0.04 0.03 -0.31 0.09 -0.16 -0.30 11 1 0.02 0.02 -0.26 -0.04 0.07 -0.17 0.09 -0.16 -0.30 12 1 0.82 0.01 0.00 0.01 -0.82 0.00 0.00 0.00 0.22 10 11 12 ?A ?A ?A Frequencies -- 978.9630 995.5394 995.6551 Red. masses -- 1.1216 1.6339 1.6356 Frc consts -- 0.6333 0.9541 0.9553 IR Inten -- 0.0000 0.3141 0.3145 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 5 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 2 6 0.00 0.06 0.00 0.14 0.00 -0.04 0.00 0.10 0.00 3 6 0.05 -0.03 0.00 -0.04 0.11 0.02 -0.11 -0.08 -0.03 4 6 -0.05 -0.03 0.00 -0.04 -0.10 0.02 0.10 -0.08 0.03 5 6 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.09 0.00 6 1 0.30 -0.10 -0.26 0.13 -0.01 0.17 0.26 -0.12 0.41 7 1 -0.30 -0.10 0.26 0.13 0.01 0.17 -0.26 -0.12 -0.41 8 1 -0.24 -0.21 -0.25 0.24 0.20 -0.44 0.05 -0.01 -0.06 9 1 0.06 0.31 0.25 0.00 -0.19 0.27 -0.06 -0.24 0.36 10 1 -0.06 0.31 -0.25 0.01 0.19 0.27 0.06 -0.24 -0.35 11 1 0.24 -0.21 0.25 0.24 -0.20 -0.44 -0.05 -0.01 0.06 12 1 0.00 0.00 0.00 -0.23 0.00 0.00 0.00 0.23 0.00 13 14 15 ?A ?A ?A Frequencies -- 1079.6043 1079.6381 1106.8801 Red. masses -- 1.3800 1.3795 1.9021 Frc consts -- 0.9477 0.9474 1.3731 IR Inten -- 10.8832 10.8713 59.7397 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 5 0.00 0.11 0.00 0.11 0.00 0.00 0.00 0.00 -0.19 2 6 0.00 -0.06 0.00 -0.02 0.00 0.10 0.08 0.00 0.10 3 6 0.02 -0.03 -0.09 -0.05 0.02 -0.05 -0.04 -0.07 0.10 4 6 -0.02 -0.03 0.09 -0.05 -0.02 -0.05 -0.04 0.07 0.10 5 6 0.00 -0.04 0.00 -0.04 0.00 0.00 0.00 0.00 0.04 6 1 -0.16 0.06 -0.13 0.03 0.04 -0.49 0.18 0.00 -0.35 7 1 0.16 0.06 0.13 0.03 -0.04 -0.48 0.18 0.00 -0.35 8 1 -0.08 -0.02 0.48 0.11 0.11 0.13 -0.09 -0.15 -0.35 9 1 0.05 0.09 0.35 0.00 -0.14 0.36 -0.09 -0.15 -0.35 10 1 -0.05 0.09 -0.36 0.00 0.14 0.35 -0.09 0.15 -0.35 11 1 0.08 -0.02 -0.49 0.11 -0.11 0.13 -0.09 0.15 -0.35 12 1 0.00 0.34 0.00 0.34 0.00 0.00 0.00 0.00 0.06 16 17 18 ?A ?A ?A Frequencies -- 1154.3624 1154.5619 1190.8444 Red. masses -- 1.3959 1.3956 2.9816 Frc consts -- 1.0959 1.0961 2.4912 IR Inten -- 5.2670 5.2439 0.1242 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 5 0.00 0.09 0.00 0.09 0.00 0.00 0.00 0.00 0.26 2 6 0.00 0.09 0.00 -0.06 0.00 -0.03 -0.04 0.00 0.08 3 6 -0.07 -0.02 0.02 0.06 -0.07 0.01 0.02 0.03 0.08 4 6 0.06 -0.02 -0.02 0.06 0.06 0.01 0.02 -0.03 0.08 5 6 0.00 -0.10 0.00 -0.10 0.00 0.00 0.00 0.00 -0.31 6 1 0.36 -0.08 -0.42 -0.06 0.00 -0.02 -0.12 0.08 -0.31 7 1 -0.36 -0.08 0.42 -0.07 0.00 -0.01 -0.12 -0.08 -0.31 8 1 0.10 0.09 0.23 -0.23 -0.26 -0.36 0.13 0.06 -0.31 9 1 -0.08 -0.23 -0.20 0.08 0.27 0.37 -0.01 0.15 -0.31 10 1 0.08 -0.22 0.19 0.08 -0.28 0.38 -0.01 -0.15 -0.31 11 1 -0.09 0.08 -0.22 -0.23 0.26 -0.36 0.13 -0.07 -0.31 12 1 0.00 -0.07 0.00 -0.07 0.00 0.00 0.00 0.00 -0.35 19 20 21 ?A ?A ?A Frequencies -- 1221.4414 1221.5132 1528.8295 Red. masses -- 3.1290 3.1336 1.1521 Frc consts -- 2.7504 2.7548 1.5865 IR Inten -- 3.9952 4.0340 3.1985 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 5 0.00 0.31 0.00 0.31 0.00 0.00 -0.03 0.00 0.00 2 6 0.00 -0.10 0.00 -0.16 0.00 -0.10 0.09 0.00 0.01 3 6 -0.03 -0.15 0.09 -0.11 -0.03 0.05 0.03 0.04 0.00 4 6 0.03 -0.15 -0.09 -0.11 0.03 0.05 0.03 -0.04 0.00 5 6 0.00 0.19 0.00 0.19 0.00 0.00 0.00 0.00 0.00 6 1 -0.27 0.10 -0.09 -0.28 0.03 0.16 -0.46 0.34 -0.04 7 1 0.28 0.09 0.09 -0.28 -0.02 0.17 -0.46 -0.34 -0.04 8 1 -0.25 -0.29 -0.10 0.10 0.04 -0.16 -0.27 -0.12 0.02 9 1 -0.07 -0.07 -0.19 -0.11 -0.37 -0.01 0.04 -0.27 0.01 10 1 0.08 -0.09 0.19 -0.10 0.37 0.00 0.04 0.27 0.01 11 1 0.25 -0.29 0.10 0.11 -0.05 -0.16 -0.27 0.12 0.02 12 1 0.01 -0.45 0.00 -0.45 -0.01 0.00 -0.01 0.00 0.00 22 23 24 ?A ?A ?A Frequencies -- 1528.8366 1575.2315 3169.7972 Red. masses -- 1.1519 1.1853 1.0555 Frc consts -- 1.5864 1.7329 6.2482 IR Inten -- 3.1926 3.6258 19.9967 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 5 0.00 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 -0.07 0.01 -0.03 -0.06 0.00 0.02 0.04 -0.01 4 6 0.04 -0.07 -0.01 -0.03 0.06 0.00 -0.02 0.04 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 6 1 -0.02 0.00 -0.01 -0.32 0.25 -0.02 0.01 0.02 0.00 7 1 0.01 0.00 0.00 -0.32 -0.24 -0.02 0.01 -0.01 0.00 8 1 0.45 0.19 -0.03 0.37 0.16 -0.02 0.23 -0.42 0.05 9 1 -0.05 0.50 -0.03 -0.05 0.40 -0.02 -0.49 -0.01 0.05 10 1 0.06 0.50 0.04 -0.05 -0.40 -0.02 0.51 -0.01 -0.05 11 1 -0.45 0.19 0.03 0.37 -0.16 -0.02 -0.25 -0.44 -0.05 12 1 0.00 0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.00 25 26 27 ?A ?A ?A Frequencies -- 3169.8050 3172.2782 3254.8293 Red. masses -- 1.0555 1.0557 1.1152 Frc consts -- 6.2482 6.2593 6.9607 IR Inten -- 19.9739 0.4912 0.0009 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 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.00 -0.01 -0.04 0.00 -0.01 0.00 -0.06 0.00 3 6 -0.01 -0.02 0.01 0.02 0.03 -0.01 -0.05 0.03 0.00 4 6 -0.01 0.02 0.00 0.02 -0.03 -0.01 0.05 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.30 0.49 0.05 0.21 0.34 0.04 0.22 0.34 0.04 7 1 0.29 -0.49 0.05 0.21 -0.35 0.04 -0.21 0.34 -0.04 8 1 -0.15 0.27 -0.03 0.19 -0.36 0.04 0.18 -0.36 0.04 9 1 0.30 0.00 -0.03 -0.40 -0.01 0.04 0.41 0.02 -0.04 10 1 0.27 -0.01 -0.02 -0.40 0.01 0.04 -0.41 0.02 0.04 11 1 -0.13 -0.24 -0.03 0.19 0.35 0.04 -0.19 -0.36 -0.04 12 1 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 28 29 30 ?A ?A ?A Frequencies -- 3255.4830 3257.0707 3257.0906 Red. masses -- 1.0985 1.1144 1.1144 Frc consts -- 6.8590 6.9656 6.9657 IR Inten -- 6.4018 18.4001 18.3959 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 5 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 3 6 0.00 0.00 0.00 0.06 -0.03 0.00 0.04 -0.02 0.00 4 6 0.00 0.00 0.00 0.06 0.03 0.00 -0.03 -0.02 0.00 5 6 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.31 0.48 0.06 7 1 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.31 0.48 -0.06 8 1 -0.01 0.02 0.00 -0.22 0.43 -0.05 -0.13 0.27 -0.03 9 1 0.03 0.00 0.00 -0.49 -0.02 0.05 -0.29 -0.01 0.03 10 1 0.03 0.00 0.00 -0.50 0.03 0.05 0.27 -0.01 -0.03 11 1 -0.01 -0.02 0.00 -0.23 -0.44 -0.05 0.13 0.25 0.03 12 1 0.00 0.00 -0.99 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 66.06408 amu. Principle axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 231.89816 231.92179 331.95714 X 1.00000 -0.00167 0.00013 Y 0.00167 1.00000 0.00000 Z -0.00013 0.00000 1.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. ROTATIONAL TEMPERATURES (KELVIN) 0.37350 0.37346 0.26092 ROTATIONAL CONSTANTS (GHZ) 7.78247 7.78168 5.43667 Zero-point vibrational energy 272922.7 (Joules/Mol) 65.23008 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 4 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 658.21 658.22 815.53 816.88 1050.28 (KELVIN) 1224.59 1264.60 1264.93 1283.45 1408.50 1432.35 1432.52 1553.30 1553.35 1592.54 1660.86 1661.15 1713.35 1757.37 1757.47 2199.63 2199.64 2266.39 4560.60 4560.62 4564.17 4682.95 4683.89 4686.17 4686.20 Zero-point correction= 0.103951 (Hartree/Particle) Thermal correction to Energy= 0.108289 Thermal correction to Enthalpy= 0.109233 Thermal correction to Gibbs Free Energy= 0.077366 Sum of electronic and zero-point Energies= -180.635240 Sum of electronic and thermal Energies= -180.630902 Sum of electronic and thermal Enthalpies= -180.629958 Sum of electronic and thermal Free Energies= -180.661824 E CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 67.952 17.062 67.068 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 38.483 ROTATIONAL 0.889 2.981 24.394 VIBRATIONAL 66.175 11.100 4.192 VIBRATION 1 0.816 1.344 0.773 VIBRATION 2 0.816 1.344 0.773 VIBRATION 3 0.923 1.103 0.510 VIBRATION 4 0.924 1.101 0.509 Q LOG10(Q) LN(Q) TOTAL BOT 0.259503D-35 -35.585857 -82.454614 TOTAL V=0 0.168984D+13 12.227845 27.640504 VIB (BOT) 0.257054D-47 -47.589975 -109.579968 VIB (BOT) 1 0.372572D+00 -0.428790 -0.987325 VIB (BOT) 2 0.372563D+00 -0.428800 -0.987350 VIB (BOT) 3 0.272375D+00 -0.564833 -1.300576 VIB (BOT) 4 0.271674D+00 -0.565952 -1.303153 VIB (V=0) 0.167389D+01 0.223727 0.515150 VIB (V=0) 1 0.112355D+01 0.050591 0.116490 VIB (V=0) 2 0.112354D+01 0.050589 0.116485 VIB (V=0) 3 0.106938D+01 0.029130 0.067075 VIB (V=0) 4 0.106904D+01 0.028994 0.066761 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.211061D+08 7.324409 16.865074 ROTATIONAL 0.478310D+05 4.679710 10.775430 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000276277 -0.000318362 0.000208231 2 6 -0.000144646 0.000165286 0.000268202 3 6 0.000243622 0.000207439 -0.000212665 4 6 -0.000238331 -0.000213169 -0.000214588 5 6 0.000131362 -0.000146001 0.000208385 6 1 -0.000038548 0.000011772 -0.000088239 7 1 -0.000006313 0.000039046 -0.000087943 8 1 -0.000088594 0.000036272 0.000007898 9 1 -0.000090292 0.000007998 -0.000025302 10 1 0.000004516 0.000089954 -0.000024318 11 1 -0.000024649 0.000092965 0.000008113 12 1 -0.000024404 0.000026800 -0.000047774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318362 RMS 0.000146962 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 B 2 C 1 0.000092( 1) 3 C 1 0.000091( 2) 2 0.000734( 12) 4 C 1 0.000090( 3) 2 0.000734( 13) 3 0.000839( 22) 0 5 C 1 0.000219( 4) 2 -0.000128( 14) 3 -0.000004( 23) 0 6 H 2 -0.000021( 5) 1 -0.000186( 15) 3 -0.000001( 24) 0 7 H 2 -0.000021( 6) 1 -0.000185( 16) 6 0.000050( 25) 0 8 H 3 -0.000022( 7) 1 -0.000186( 17) 2 0.000001( 26) 0 9 H 3 -0.000021( 8) 1 -0.000182( 18) 8 0.000043( 27) 0 10 H 4 -0.000021( 9) 1 -0.000181( 19) 2 0.000001( 28) 0 11 H 4 -0.000022( 10) 1 -0.000187( 20) 10 0.000042( 29) 0 12 H 5 -0.000055( 11) 1 0.000047( 21) 2 0.000000( 30) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000838834 RMS 0.000263816 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.26177 -11.21510 -11.21507 -11.21505 -7.59395 Alpha occ. eigenvalues -- -1.16489 -0.90401 -0.90400 -0.76450 -0.71151 Alpha occ. eigenvalues -- -0.60891 -0.60891 -0.51266 -0.47429 -0.47424 Alpha occ. eigenvalues -- -0.45033 -0.39898 -0.39897 Alpha virt. eigenvalues -- 0.13255 0.24767 0.29127 0.30410 0.30411 Alpha virt. eigenvalues -- 0.31134 0.31137 0.35258 0.35270 0.35465 Alpha virt. eigenvalues -- 0.38973 0.38975 0.39597 0.46975 0.68203 Alpha virt. eigenvalues -- 0.68204 0.71068 0.72487 0.72493 0.81041 Alpha virt. eigenvalues -- 0.85550 0.85552 0.85921 0.94916 0.94919 Alpha virt. eigenvalues -- 0.98066 0.98299 0.98302 1.14408 1.15274 Alpha virt. eigenvalues -- 1.15275 1.18661 1.19658 1.23316 1.23318 Alpha virt. eigenvalues -- 1.35020 1.38781 1.42166 1.42167 1.67268 Alpha virt. eigenvalues -- 1.67455 1.67466 1.83025 1.83042 1.85291 Alpha virt. eigenvalues -- 2.00195 2.05674 2.05685 2.14689 2.15788 Alpha virt. eigenvalues -- 2.15817 2.44895 2.44925 2.51039 2.51742 Alpha virt. eigenvalues -- 2.51770 2.57575 2.60090 2.77895 2.77903 Alpha virt. eigenvalues -- 2.85355 2.85357 2.89405 3.04025 3.04045 Alpha virt. eigenvalues -- 3.18907 4.13900 4.73669 4.73671 4.73730 Alpha virt. eigenvalues -- 5.12248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.495853 0.425288 0.425111 0.425105 -0.062789 -0.019853 2 C 0.425288 5.241131 -0.088840 -0.088840 0.245793 0.385446 3 C 0.425111 -0.088840 5.241229 -0.088835 0.245862 0.006543 4 C 0.425105 -0.088840 -0.088835 5.241232 0.245865 -0.005745 5 C -0.062789 0.245793 0.245862 0.245865 5.288951 -0.026222 6 H -0.019853 0.385446 0.006543 -0.005745 -0.026222 0.514195 7 H -0.019854 0.385446 -0.005745 0.006543 -0.026222 -0.024581 8 H -0.019845 -0.005744 0.385460 0.006545 -0.026244 -0.000058 9 H -0.019837 0.006541 0.385461 -0.005752 -0.026243 -0.000172 10 H -0.019838 0.006542 -0.005753 0.385462 -0.026243 -0.000058 11 H -0.019844 -0.005744 0.006544 0.385460 -0.026245 0.003609 12 H -0.005743 -0.014351 -0.014309 -0.014307 0.374143 -0.000423 7 8 9 10 11 12 1 B -0.019854 -0.019845 -0.019837 -0.019838 -0.019844 -0.005743 2 C 0.385446 -0.005744 0.006541 0.006542 -0.005744 -0.014351 3 C -0.005745 0.385460 0.385461 -0.005753 0.006544 -0.014309 4 C 0.006543 0.006545 -0.005752 0.385462 0.385460 -0.014307 5 C -0.026222 -0.026244 -0.026243 -0.026243 -0.026245 0.374143 6 H -0.024581 -0.000058 -0.000172 -0.000058 0.003609 -0.000423 7 H 0.514196 0.003609 -0.000058 -0.000172 -0.000058 -0.000423 8 H 0.003609 0.514219 -0.024577 -0.000058 -0.000172 -0.000424 9 H -0.000058 -0.024577 0.514205 0.003610 -0.000058 -0.000426 10 H -0.000172 -0.000058 0.003610 0.514207 -0.024577 -0.000426 11 H -0.000058 -0.000172 -0.000058 -0.024577 0.514219 -0.000424 12 H -0.000423 -0.000424 -0.000426 -0.000426 -0.000424 0.438637 Total atomic charges: 1 1 B 0.416244 2 C -0.492670 3 C -0.492730 4 C -0.492732 5 C -0.180406 6 H 0.167318 7 H 0.167317 8 H 0.167288 9 H 0.167305 10 H 0.167303 11 H 0.167288 12 H 0.238476 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.416244 2 C -0.158034 3 C -0.158138 4 C -0.158141 5 C 0.058069 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 321.8455 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0011 Y= 0.0000 Z= 0.8185 Tot= 0.8185 Quadrupole moment (Debye-Ang): XX= -31.3725 YY= -31.3737 ZZ= -31.1812 XY= 0.0000 XZ= 0.0029 YZ= -0.0001 Octapole moment (Debye-Ang**2): XXX= -2.1586 YYY= -0.0327 ZZZ= 5.2139 XYY= 2.1593 XXY= 0.0327 XXZ= 2.3370 XZZ= 0.0030 YZZ= -0.0001 YYZ= 2.3379 XYZ= 0.0001 Hexadecapole moment (Debye-Ang**3): XXXX= -174.9015 YYYY= -174.8872 ZZZZ= -77.8962 XXXY= 0.0000 XXXZ= -0.0048 YYYX= 0.0000 YYYZ= -0.0005 ZZZX= 0.0076 ZZZY= -0.0002 XXYY= -58.2987 XXZZ= -49.9036 YYZZ= -49.8999 XXYZ= 0.0001 YYXZ= 0.0178 ZZXY= 0.0000 N-N= 1.587306856547D+02 E-N=-7.359672703766D+02 KE= 1.799935464147D+02 Exact polarizability: 50.723 0.000 50.718 0.004 0.000 42.781 Approx polarizability: 44.506 0.000 44.499 0.002 0.000 44.441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00000 0.02860 0.03821 0.04136 0.07015 Eigenvalues --- 0.10048 0.11175 0.11326 0.12910 0.17780 Eigenvalues --- 0.22305 0.24987 0.26692 0.27775 0.30252 Eigenvalues --- 0.31811 0.32958 0.36307 0.36349 0.36378 Eigenvalues --- 0.37044 0.37490 0.37537 0.37631 0.48522 Eigenvalues --- 0.71667 0.84361 0.93836 2.88549 3.43672 Angle between quadratic step and forces= 57.68 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R2 2.95214 0.00009 0.00000 -0.00031 -0.00031 2.95183 R3 2.95269 0.00009 0.00000 -0.00087 -0.00087 2.95183 R4 2.95271 0.00009 0.00000 -0.00089 -0.00089 2.95183 R5 3.04246 0.00022 0.00000 -0.00109 -0.00109 3.04138 R6 2.05885 -0.00002 0.00000 -0.00012 -0.00012 2.05872 R7 2.05885 -0.00002 0.00000 -0.00012 -0.00012 2.05872 R8 2.05885 -0.00002 0.00000 -0.00013 -0.00013 2.05872 R9 2.05884 -0.00002 0.00000 -0.00012 -0.00012 2.05872 R10 2.05885 -0.00002 0.00000 -0.00012 -0.00012 2.05872 R11 2.05885 -0.00002 0.00000 -0.00013 -0.00013 2.05872 R12 2.05258 -0.00006 0.00000 -0.00025 -0.00025 2.05233 A3 1.68692 0.00073 0.00000 0.00115 0.00115 1.68807 A4 1.68691 0.00073 0.00000 0.00116 0.00116 1.68807 A5 1.04042 -0.00013 0.00000 0.00065 0.00065 1.04107 A6 2.11034 -0.00019 0.00000 -0.00072 -0.00072 2.10962 A7 2.11033 -0.00018 0.00000 -0.00071 -0.00071 2.10962 A8 2.11022 -0.00019 0.00000 -0.00060 -0.00060 2.10962 A9 2.11016 -0.00018 0.00000 -0.00054 -0.00054 2.10962 A10 2.11015 -0.00018 0.00000 -0.00053 -0.00053 2.10962 A11 2.11022 -0.00019 0.00000 -0.00060 -0.00060 2.10962 A12 3.14040 0.00005 0.00000 0.00119 0.00119 3.14159 D4 1.70184 0.00084 0.00000 0.00185 0.00185 1.70369 D5 0.85093 0.00000 0.00000 0.00092 0.00092 0.85185 D6 -2.63609 0.00000 0.00000 -0.00121 -0.00121 -2.63730 D7 -2.71285 0.00005 0.00000 0.00057 0.00057 -2.71227 D8 -0.93439 0.00000 0.00000 0.00078 0.00078 -0.93361 D9 -2.71195 0.00004 0.00000 -0.00032 -0.00032 -2.71227 D10 -2.63687 0.00000 0.00000 -0.00044 -0.00044 -2.63731 D11 -2.71191 0.00004 0.00000 -0.00035 -0.00035 -2.71227 D12 -0.02872 0.00000 0.00000 -0.00193 -0.00193 -0.03065 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.001930 0.001800 NO RMS Displacement 0.000829 0.001200 YES Predicted change in Energy=-1.753758D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|GINC-UNK|Freq|RMP2-FC|6-31G(d)|C4H7B1|PCUSER|02-Jan-1996|1||#RHF/6 -31G* FREQ MP2||B (CH2)3 CH||0,1|B|C,1,R2|C,1,R3,2,A3|C,1,R4,2,A4,3,D4 ,0|C,1,R5,2,A5,3,D5,0|H,2,R6,1,A6,3,D6,0|H,2,R7,1,A7,6,D7,0|H,3,R8,1,A 8,2,D8,0|H,3,R9,1,A9,8,D9,0|H,4,R10,1,A10,2,D10,0|H,4,R11,1,A11,10,D11 ,0|H,5,R12,1,A12,2,D12,0||R2=1.56220559|R3=1.56249871|R4=1.56250929|R5 =1.61000233|R6=1.08949482|R7=1.08949526|R8=1.08949706|R9=1.08949356|R1 0=1.08949409|R11=1.08949673|R12=1.08617639|A3=96.65316171|A4=96.652553 43|A5=59.61162976|A6=120.91334387|A7=120.91296301|A8=120.90647464|A9=1 20.90339497|A10=120.9024495|A11=120.90671458|A12=179.93141014|D4=97.50 850761|D5=48.75456783|D6=-151.03700839|D7=-155.43459514|D8=-53.5365906 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Job cpu time: 1 days 16 hours 38 minutes 45.0 seconds. File lengths (MBytes): RWF= 476 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94