Entering Gaussian System, Link 0=g94 Input=tran10.com Output=tran10.log Initial command: /u/dc/bauschli/g94/l1.exe /u/dd/rmerkle/g94jobs/c4h2sih3/g94-21290.inp -scrdir=/u/dd/rmerkle/g94jobs/c4h2sih3/ Entering Link 1 = /u/dc/bauschli/g94/l1.exe PID= 21292. 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 D.1, 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, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, 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: SGI-G94RevD.1 1-Feb-1996 16-Apr-1997 *************************************** %chk=tran10 %mem=100mb %nproc=4 This run will use up to 4 processors. ---------------------------------- # HF/6-31G* B3LYP OPT=ADDREDUNDANT ---------------------------------- 1/14=-1,18=120,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4,42=-5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4,42=-5/2; 7//1,2,3,16; 1/14=-1/3(-5); 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------------------------------------ C4H2 - SiH3: transition state search ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C C 1 R2 C 2 R3 1 A3 C 3 R4 2 A4 1 D4 0 Si 4 R5 3 A5 2 D5 0 H 1 R6 2 A6 3 D6 0 H 5 R7 4 A7 3 D7 0 H 5 R8 4 A8 7 D8 0 H 5 R9 4 A9 7 D9 0 H 4 R10 3 A10 5 D10 0 Variables: R2 1.21447 R3 1.36294 R4 1.2224 R5 2.98977 R6 1.06644 R7 1.4924 R8 1.49236 R9 1.48823 R10 1.06655 A3 179.8467 A4 177.20498 A5 108.79163 A6 179.52385 A7 112.95792 A8 112.40096 A9 101.7367 A10 163.88736 D4 179.19994 D5 0.15052 D6 0.8726 D7 -117.74224 D8 -124.78175 D9 117.73646 D10 -179.97674 Adding R( 5, 4) Adding D( 1, 4, 5, 9) Adding A( 1, 4, 5) Adding A( 4, 5, 9) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.2145 estimate D2E/DX2 ! ! R2 R(3,2) 1.3629 estimate D2E/DX2 ! ! R3 R(4,3) 1.2224 estimate D2E/DX2 ! ! R4 R(5,4) 2.9898 Frozen ! ! R5 R(6,1) 1.0664 estimate D2E/DX2 ! ! R6 R(7,5) 1.4924 estimate D2E/DX2 ! ! R7 R(8,5) 1.4924 estimate D2E/DX2 ! ! R8 R(9,5) 1.4882 estimate D2E/DX2 ! ! R9 R(10,4) 1.0666 estimate D2E/DX2 ! ! A1 L(1,2,3) 180. estimate D2E/DX2 ! ! A2 L(1,2,3) 179.8467 estimate D2E/DX2 ! ! A3 L(2,3,4) 179.961 estimate D2E/DX2 ! ! A4 L(2,3,4) 182.7947 estimate D2E/DX2 ! ! A5 A(3,4,5) 108.7916 estimate D2E/DX2 ! ! A6 L(2,1,6) 180.0073 estimate D2E/DX2 ! ! A7 L(2,1,6) 180.4761 estimate D2E/DX2 ! ! A8 A(4,5,7) 112.9579 estimate D2E/DX2 ! ! A9 A(4,5,8) 112.401 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.6933 estimate D2E/DX2 ! ! A11 A(4,5,9) 101.7367 Frozen ! ! A12 A(7,5,9) 109.8914 estimate D2E/DX2 ! ! A13 A(8,5,9) 109.8894 estimate D2E/DX2 ! ! A14 A(3,4,10) 163.8874 estimate D2E/DX2 ! ! A15 A(5,4,10) 87.321 estimate D2E/DX2 ! ! A16 A(1,4,5) 106.9447 Frozen ! ! D1 D(7,5,4,3) -117.7422 estimate D2E/DX2 ! ! D2 D(7,5,4,10) 62.2513 estimate D2E/DX2 ! ! D3 D(8,5,4,3) 117.476 estimate D2E/DX2 ! ! D4 D(8,5,4,10) -62.5304 estimate D2E/DX2 ! ! D5 D(9,5,4,3) -0.0058 estimate D2E/DX2 ! ! D6 D(9,5,4,10) 179.9878 estimate D2E/DX2 ! ! D7 D(1,4,5,9) 0. Frozen ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 42 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.214472 3 6 0.003647 0.000000 2.577409 4 6 -0.052688 0.000832 3.798508 5 14 -2.924289 0.033527 4.630117 6 1 0.008861 -0.000135 -1.066403 7 1 -3.291692 1.254125 5.406277 8 1 -3.307352 -1.186202 5.399963 9 1 -3.620327 0.041359 3.314706 10 1 0.195755 -0.001700 4.835720 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.214472 0.000000 3 C 2.577412 1.362942 0.000000 4 C 3.798873 2.584573 1.222398 0.000000 5 Si 5.476365 4.496579 3.575968 2.989772 0.000000 6 H 1.066440 2.280892 3.643816 4.865300 6.407406 7 H 6.452589 5.475336 4.520463 3.827115 1.492403 8 H 6.442457 5.464796 4.509612 3.816615 1.492361 9 H 4.908742 4.185625 3.698445 3.600521 1.488233 10 H 4.839681 3.626535 2.266467 1.066555 3.127010 6 7 8 9 10 6 H 0.000000 7 H 7.373087 0.000000 8 H 7.363282 2.440385 0.000000 9 H 5.689186 2.439974 2.439909 0.000000 10 H 5.905081 3.750323 3.740745 4.108262 0.000000 Stoichiometry C4H5Si(2) Framework group C1[X(C4H5Si)] Deg. of freedom 24 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 3.109823 -0.803682 0.000065 2 6 2.130701 -0.085168 -0.000028 3 6 1.034041 0.724121 -0.000175 4 6 0.016244 1.401133 -0.000453 5 14 -2.353235 -0.422135 -0.000217 6 1 3.974813 -1.427449 0.000180 7 1 -3.204557 -0.270485 -1.216572 8 1 -3.192294 -0.264130 1.223775 9 1 -1.704554 -1.761557 0.000051 10 1 -0.672976 2.215083 -0.000855 ---------------------------------------------------------- Rotational constants (GHZ): 9.0407741 1.3266228 1.1729825 Isotopes: C-12,C-12,C-12,C-12,Si-28,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 2 integral format. Two-electron integral symmetry is turned on. 89 basis functions 184 primitive gaussians 22 alpha electrons 21 beta electrons nuclear repulsion energy 150.3074382436 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.316D-04 Projected CNDO Guess. of initial guess= 0.7580 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(UB+HF-LYP) = -444.712296760 A.U. after 23 cycles Convg = 0.2799D-08 -V/T = 2.0058 S**2 = 0.7610 Annihilation of the first spin contaminant: S**2 before annihilation 0.7610, after 0.7501 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -66.12734 -10.22435 -10.21897 -10.21788 -10.21457 Alpha occ. eigenvalues -- -5.28053 -3.64233 -3.63725 -3.63716 -0.80663 Alpha occ. eigenvalues -- -0.74850 -0.63645 -0.54332 -0.53116 -0.51607 Alpha occ. eigenvalues -- -0.36332 -0.35728 -0.35012 -0.34854 -0.27758 Alpha occ. eigenvalues -- -0.26331 -0.19394 Alpha virt. eigenvalues -- -0.02976 -0.02775 0.04950 0.05838 0.09451 Alpha virt. eigenvalues -- 0.10641 0.11728 0.15783 0.15903 0.19139 Alpha virt. eigenvalues -- 0.23558 0.23678 0.26889 0.28702 0.40618 Alpha virt. eigenvalues -- 0.42381 0.45151 0.50237 0.51849 0.54864 Alpha virt. eigenvalues -- 0.54925 0.58550 0.59014 0.63865 0.66521 Alpha virt. eigenvalues -- 0.67634 0.68074 0.71995 0.73807 0.76854 Alpha virt. eigenvalues -- 0.78319 0.83944 0.93477 1.00939 1.02509 Alpha virt. eigenvalues -- 1.07359 1.12900 1.13252 1.19291 1.21454 Alpha virt. eigenvalues -- 1.32910 1.44790 1.45876 1.47143 1.55793 Alpha virt. eigenvalues -- 1.57369 1.58295 1.72232 1.75178 1.80081 Alpha virt. eigenvalues -- 1.84045 1.84692 2.00710 2.00797 2.23773 Alpha virt. eigenvalues -- 2.28034 2.34823 2.58250 2.89472 2.98813 Alpha virt. eigenvalues -- 2.99234 3.09996 3.55178 4.06308 4.19523 Alpha virt. eigenvalues -- 4.29866 5.28416 Beta occ. eigenvalues -- -66.12410 -10.22181 -10.21984 -10.21900 -10.21296 Beta occ. eigenvalues -- -5.27654 -3.63486 -3.63475 -3.63280 -0.80358 Beta occ. eigenvalues -- -0.74672 -0.63454 -0.54072 -0.51699 -0.51122 Beta occ. eigenvalues -- -0.35589 -0.35561 -0.34375 -0.34271 -0.26782 Beta occ. eigenvalues -- -0.26297 Beta virt. eigenvalues -- -0.09712 -0.02899 -0.01926 0.06059 0.07088 Beta virt. eigenvalues -- 0.10467 0.11064 0.12064 0.16011 0.16560 Beta virt. eigenvalues -- 0.19939 0.24262 0.24365 0.27180 0.30895 Beta virt. eigenvalues -- 0.40709 0.42521 0.45443 0.50312 0.52719 Beta virt. eigenvalues -- 0.55364 0.56608 0.60853 0.61466 0.65331 Beta virt. eigenvalues -- 0.67042 0.68275 0.68799 0.72378 0.74034 Beta virt. eigenvalues -- 0.77925 0.78386 0.84250 0.93629 1.01185 Beta virt. eigenvalues -- 1.03043 1.07576 1.13542 1.14121 1.19514 Beta virt. eigenvalues -- 1.21573 1.32964 1.45130 1.46226 1.47427 Beta virt. eigenvalues -- 1.55978 1.57579 1.58539 1.72367 1.75201 Beta virt. eigenvalues -- 1.80360 1.84244 1.84877 2.01050 2.01119 Beta virt. eigenvalues -- 2.23932 2.28078 2.35013 2.58338 2.90741 Beta virt. eigenvalues -- 2.98889 2.99556 3.10184 3.55329 4.06526 Beta virt. eigenvalues -- 4.19539 4.30012 5.28649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.629296 0.678906 -0.744413 -0.044277 0.001253 0.331024 2 C 0.678906 5.836852 -0.609790 -0.646137 0.009925 0.039099 3 C -0.744413 -0.609790 6.061398 0.782209 0.023036 0.003638 4 C -0.044277 -0.646137 0.782209 6.308632 0.009615 -0.000007 5 Si 0.001253 0.009925 0.023036 0.009615 12.764102 0.000009 6 H 0.331024 0.039099 0.003638 -0.000007 0.000009 0.396421 7 H 0.000000 -0.000014 -0.000225 -0.000646 0.356924 0.000000 8 H 0.000000 -0.000014 -0.000233 -0.000678 0.357100 0.000000 9 H -0.000030 -0.000242 -0.000315 -0.001644 0.367813 0.000000 10 H 0.000007 0.003410 0.017624 0.338761 -0.025780 0.000000 7 8 9 10 1 C 0.000000 0.000000 -0.000030 0.000007 2 C -0.000014 -0.000014 -0.000242 0.003410 3 C -0.000225 -0.000233 -0.000315 0.017624 4 C -0.000646 -0.000678 -0.001644 0.338761 5 Si 0.356924 0.357100 0.367813 -0.025780 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.728463 -0.015157 -0.014928 0.000255 8 H -0.015157 0.728273 -0.014920 0.000258 9 H -0.014928 -0.014920 0.712819 0.000076 10 H 0.000255 0.000258 0.000076 0.430757 Total atomic charges: 1 1 C -0.851765 2 C 0.688005 3 C 0.467072 4 C -0.745828 5 Si 0.136003 6 H 0.229816 7 H -0.054672 8 H -0.054630 9 H -0.048630 10 H 0.234631 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.621950 2 C 0.688005 3 C 0.467072 4 C -0.511197 5 Si -0.021930 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.157495 -0.014002 -0.011086 -0.000256 0.000904 0.001185 2 C -0.014002 -0.080593 0.002838 0.005662 0.004413 -0.001886 3 C -0.011086 0.002838 0.221570 0.006967 -0.007309 -0.000200 4 C -0.000256 0.005662 0.006967 -0.119925 -0.035671 -0.000004 5 Si 0.000904 0.004413 -0.007309 -0.035671 0.961988 0.000003 6 H 0.001185 -0.001886 -0.000200 -0.000004 0.000003 -0.004419 7 H 0.000000 -0.000005 0.000059 0.000142 -0.019459 0.000000 8 H 0.000000 -0.000005 0.000060 0.000148 -0.019248 0.000000 9 H -0.000040 -0.000179 0.000346 0.000829 -0.010122 0.000000 10 H -0.000013 -0.000445 -0.005914 0.011767 -0.021284 0.000000 7 8 9 10 1 C 0.000000 0.000000 -0.000040 -0.000013 2 C -0.000005 -0.000005 -0.000179 -0.000445 3 C 0.000059 0.000060 0.000346 -0.005914 4 C 0.000142 0.000148 0.000829 0.011767 5 Si -0.019459 -0.019248 -0.010122 -0.021284 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.022379 0.003757 0.002632 0.000207 8 H 0.003757 0.021991 0.002624 0.000209 9 H 0.002632 0.002624 0.002051 0.000077 10 H 0.000207 0.000209 0.000077 0.022060 Total atomic spin densities: 1 1 C 0.134187 2 C -0.084201 3 C 0.207333 4 C -0.130341 5 Si 0.854214 6 H -0.005322 7 H 0.009711 8 H 0.009536 9 H -0.001781 10 H 0.006664 Sum of Mulliken spin densities= 1.00000 Fermi contact analysis (atomic units). 1 1 C 0.012278 2 C -0.015920 3 C 0.018962 4 C -0.001353 5 Si 0.551271 6 H -0.002275 7 H 0.007656 8 H 0.007582 9 H 0.002983 10 H 0.007441 Electronic spatial extent (au): = 948.7389 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.8744 Y= 0.3533 Z= -0.0012 Tot= 0.9431 Quadrupole moment (Debye-Ang): XX= -33.1459 YY= -34.5038 ZZ= -39.6520 XY= -6.1229 XZ= 0.0033 YZ= -0.0001 Octapole moment (Debye-Ang**2): XXX= 48.6954 YYY= 8.2825 ZZZ= -0.0093 XYY= 4.7443 XXY= -15.1971 XXZ= 0.0036 XZZ= 2.0098 YZZ= -0.0568 YYZ= -0.0051 XYZ= -0.0021 Hexadecapole moment (Debye-Ang**3): XXXX= -1014.2225 YYYY= -184.7250 ZZZZ= -65.7925 XXXY= -95.1151 XXXZ= -0.0269 YYYX= -29.7466 YYYZ= -0.0075 ZZZX= 0.0256 ZZZY= 0.0105 XXYY= -196.8489 XXZZ= -214.0560 YYZZ= -46.7345 XXYZ= -0.0097 YYXZ= 0.0066 ZZXY= -1.6293 N-N= 1.503074382436D+02 E-N=-1.348580133989D+03 KE= 4.421496090338D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177769 0.000000244 0.000134178 2 6 0.000002432 -0.000004143 -0.000300780 3 6 -0.000118166 0.000000872 0.000645492 4 6 0.000373668 0.000009279 -0.000500652 5 14 -0.000385453 0.000001786 0.000205283 6 1 0.000008737 0.000000580 -0.000003009 7 1 0.000003868 -0.000001493 -0.000002429 8 1 0.000004510 0.000001800 -0.000004370 9 1 0.000355831 -0.000001368 -0.000202816 10 1 -0.000067658 -0.000007557 0.000029103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645492 RMS 0.000210174 Internal Forces: Max 0.000869355 RMS 0.000258491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.04399 0.07389 0.13579 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.17201 Eigenvalues --- 0.17203 0.17390 0.23627 0.25000 0.25000 Eigenvalues --- 0.37669 0.37684 0.52357 0.94328 0.97875 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.63315933D-07. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064946 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000104 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000017 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29502 -0.00013 0.00000 -0.00014 -0.00014 2.29488 R2 2.57559 0.00017 0.00000 0.00032 0.00032 2.57590 R3 2.31000 -0.00049 0.00000 -0.00051 -0.00051 2.30948 R4 5.64985 0.00002 0.00000 0.00000 0.00000 5.64985 R5 2.01528 0.00000 0.00000 0.00001 0.00001 2.01529 R6 2.82023 0.00000 0.00000 -0.00002 -0.00002 2.82021 R7 2.82015 0.00000 0.00000 -0.00003 -0.00003 2.82012 R8 2.81235 0.00001 0.00000 0.00008 0.00008 2.81243 R9 2.01550 0.00001 0.00000 0.00003 0.00003 2.01553 A1 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 A2 3.13892 0.00014 0.00000 -0.00014 -0.00014 3.13878 A3 3.14091 0.00000 0.00000 -0.00001 -0.00001 3.14090 A4 3.19037 0.00032 0.00000 -0.00024 -0.00024 3.19013 A5 1.89877 -0.00042 0.00000 -0.00020 -0.00020 1.89857 A6 3.14172 0.00000 0.00000 -0.00001 -0.00001 3.14171 A7 3.14990 0.00002 0.00000 0.00013 0.00013 3.15003 A8 1.97149 0.00012 0.00000 0.00001 0.00001 1.97149 A9 1.96177 0.00012 0.00000 -0.00005 -0.00005 1.96171 A10 1.91451 0.00003 0.00000 0.00004 0.00004 1.91455 A11 1.77564 -0.00087 0.00000 0.00000 0.00000 1.77564 A12 1.91797 0.00029 0.00000 0.00005 0.00005 1.91802 A13 1.91793 0.00028 0.00000 -0.00005 -0.00005 1.91788 A14 2.86037 0.00028 0.00000 0.00056 0.00056 2.86093 A15 1.52404 0.00013 0.00000 -0.00036 -0.00036 1.52367 A16 1.86654 -0.00068 0.00000 0.00000 0.00000 1.86654 D1 -2.05499 0.00011 0.00000 -0.00009 -0.00009 -2.05508 D2 1.08649 0.00012 0.00000 0.00227 0.00227 1.08876 D3 2.05034 -0.00012 0.00000 -0.00011 -0.00011 2.05023 D4 -1.09136 -0.00011 0.00000 0.00225 0.00225 -1.08911 D5 -0.00010 -0.00001 0.00000 -0.00003 -0.00003 -0.00013 D6 3.14138 0.00001 0.00000 0.00233 0.00233 3.14371 D7 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.002661 0.001800 NO RMS Displacement 0.000650 0.001200 YES Predicted change in Energy=-2.317196D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.191778 -0.013569 -2.982607 2 6 1.191612 -0.013334 -1.768208 3 6 1.195263 -0.013034 -0.405103 4 6 1.139235 -0.011920 0.815737 5 14 -1.732344 0.020166 1.647446 6 1 1.200925 -0.013902 -4.049011 7 1 -2.100042 1.240780 2.423417 8 1 -2.114993 -1.199568 2.417462 9 1 -2.428452 0.027518 0.332021 10 1 1.387315 -0.016639 1.853047 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.214399 0.000000 3 C 2.577506 1.363109 0.000000 4 C 3.798707 2.584476 1.222126 0.000000 5 Si 5.476223 4.496369 3.575604 2.989772 0.000000 6 H 1.066443 2.280822 3.643912 4.865139 6.407406 7 H 6.452485 5.475172 4.520134 3.827115 1.492392 8 H 6.442210 5.464487 4.509161 3.816547 1.492346 9 H 4.908616 4.185391 3.698149 3.600545 1.488275 10 H 4.839606 3.626540 2.266305 1.066573 3.126644 6 7 8 9 10 6 H 0.000000 7 H 7.373123 0.000000 8 H 7.363178 2.440401 0.000000 9 H 5.689247 2.440040 2.439889 0.000000 10 H 5.905001 3.750745 3.739525 4.107986 0.000000 Stoichiometry C4H5Si(2) Framework group C1[X(C4H5Si)] Deg. of freedom 24 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 3.109789 -0.803575 0.000173 2 6 2.130600 -0.085275 -0.000033 3 6 1.033778 0.724075 -0.000345 4 6 0.016344 1.401142 -0.000796 5 14 -2.353133 -0.422129 -0.000219 6 1 3.974973 -1.427080 0.000380 7 1 -3.204492 -0.270667 -1.216558 8 1 -3.192081 -0.263910 1.223803 9 1 -1.704432 -1.761587 0.000314 10 1 -0.673183 2.214853 0.001126 ---------------------------------------------------------- Rotational constants (GHZ): 9.0414934 1.3267209 1.1730716 Isotopes: C-12,C-12,C-12,C-12,Si-28,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 2 integral format. Two-electron integral symmetry is turned on. 89 basis functions 184 primitive gaussians 22 alpha electrons 21 beta electrons nuclear repulsion energy 150.3129801687 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.315D-04 Initial guess read from the read-write file: of initial guess= 0.7610 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(UB+HF-LYP) = -444.712296952 A.U. after 12 cycles Convg = 0.7373D-08 -V/T = 2.0058 S**2 = 0.7609 Annihilation of the first spin contaminant: S**2 before annihilation 0.7609, after 0.7501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178852 0.000002317 0.000020658 2 6 0.000016316 0.000020038 -0.000066157 3 6 -0.000101547 0.000001625 0.000055382 4 6 0.000374666 -0.000070875 -0.000022271 5 14 -0.000406748 0.000007788 0.000193119 6 1 0.000004081 -0.000002602 0.000000048 7 1 -0.000000959 0.000000051 -0.000001025 8 1 0.000001970 -0.000002654 0.000001353 9 1 0.000362135 0.000001324 -0.000190020 10 1 -0.000071062 0.000042990 0.000008914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406748 RMS 0.000138300 Internal Forces: Max 0.000869774 RMS 0.000241723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 8.31D-01 RLast= 4.09D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00519 0.04518 0.07381 0.09892 0.13584 Eigenvalues --- 0.16000 0.16000 0.16001 0.16025 0.17201 Eigenvalues --- 0.17209 0.17408 0.21890 0.24999 0.25134 Eigenvalues --- 0.37683 0.37710 0.49432 0.86728 0.97729 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.45885184D-07. Quartic linear search produced a step of -0.14116. Iteration 1 RMS(Cart)= 0.00177974 RMS(Int)= 0.00001358 Iteration 2 RMS(Cart)= 0.00001445 RMS(Int)= 0.00000783 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000783 Iteration 1 RMS(Cart)= 0.00000783 RMS(Int)= 0.00000133 TrRot= 0.000000 0.000000 0.000000 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29488 -0.00002 0.00002 -0.00029 -0.00027 2.29461 R2 2.57590 0.00004 -0.00004 0.00069 0.00064 2.57654 R3 2.30948 -0.00002 0.00007 -0.00102 -0.00095 2.30853 R4 5.64985 0.00004 0.00000 0.00000 0.00000 5.64985 R5 2.01529 0.00000 0.00000 0.00001 0.00001 2.01530 R6 2.82021 0.00000 0.00000 -0.00005 -0.00004 2.82017 R7 2.82012 0.00000 0.00000 -0.00004 -0.00004 2.82009 R8 2.81243 0.00000 -0.00001 0.00015 0.00014 2.81257 R9 2.01553 -0.00001 0.00000 0.00005 0.00005 2.01558 A1 3.14157 0.00002 0.00000 0.00007 0.00007 3.14164 A2 3.13878 0.00017 0.00002 -0.00031 -0.00030 3.13848 A3 3.14090 -0.00003 0.00000 0.00004 0.00004 3.14094 A4 3.19013 0.00032 0.00003 -0.00066 -0.00064 3.18949 A5 1.89857 -0.00041 0.00003 -0.00055 -0.00053 1.89804 A6 3.14171 0.00001 0.00000 0.00002 0.00002 3.14173 A7 3.15003 0.00001 -0.00002 0.00032 0.00030 3.15033 A8 1.97149 0.00013 0.00000 -0.00002 -0.00002 1.97147 A9 1.96171 0.00012 0.00001 -0.00006 -0.00005 1.96166 A10 1.91455 0.00002 -0.00001 0.00010 0.00009 1.91465 A11 1.77564 -0.00087 0.00000 0.00000 0.00000 1.77564 A12 1.91802 0.00028 -0.00001 -0.00010 -0.00011 1.91791 A13 1.91788 0.00029 0.00001 0.00008 0.00009 1.91797 A14 2.86093 0.00028 -0.00008 0.00159 0.00148 2.86242 A15 1.52367 0.00013 0.00005 -0.00100 -0.00098 1.52270 A16 1.86654 -0.00068 0.00000 0.00000 0.00000 1.86653 D1 -2.05508 0.00014 0.00001 0.00020 0.00021 -2.05487 D2 1.08876 0.00009 -0.00032 -0.00600 -0.00632 1.08244 D3 2.05023 -0.00009 0.00002 0.00013 0.00015 2.05038 D4 -1.08911 -0.00014 -0.00032 -0.00606 -0.00638 -1.09549 D5 -0.00013 0.00001 0.00000 0.00007 0.00007 -0.00006 D6 3.14371 -0.00003 -0.00033 -0.00613 -0.00646 3.13725 D7 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.007426 0.001800 NO RMS Displacement 0.001782 0.001200 NO Predicted change in Energy=-4.285517D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.191689 -0.013709 -2.982556 2 6 1.191109 -0.014112 -1.768300 3 6 1.194704 -0.014627 -0.404856 4 6 1.139429 -0.014288 0.815516 5 14 -1.732067 0.019535 1.647443 6 1 1.201520 -0.013500 -4.048960 7 1 -2.098767 1.240055 2.423992 8 1 -2.115503 -1.200322 2.416830 9 1 -2.428294 0.028215 0.332005 10 1 1.386648 -0.012928 1.853066 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.214256 0.000000 3 C 2.577702 1.363449 0.000000 4 C 3.798431 2.584333 1.221623 0.000000 5 Si 5.475979 4.495930 3.574785 2.989772 0.000000 6 H 1.066449 2.280683 3.644110 4.864872 6.407498 7 H 6.452114 5.474626 4.519243 3.827072 1.492369 8 H 6.441967 5.464073 4.508354 3.816473 1.492325 9 H 4.908396 4.184872 3.697420 3.600588 1.488349 10 H 4.839550 3.626642 2.266066 1.066597 3.125655 6 7 8 9 10 6 H 0.000000 7 H 7.373086 0.000000 8 H 7.363262 2.440445 0.000000 9 H 5.689477 2.439990 2.440008 0.000000 10 H 5.904928 3.747538 3.740695 4.107201 0.000000 Stoichiometry C4H5Si(2) Framework group C1[X(C4H5Si)] Deg. of freedom 24 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 3.109781 -0.803297 -0.000129 2 6 2.130397 -0.085506 -0.000014 3 6 1.033193 0.723899 0.000128 4 6 0.016522 1.401204 0.000141 5 14 -2.352915 -0.422119 -0.000221 6 1 3.975427 -1.426171 -0.000195 7 1 -3.204160 -0.270132 -1.216545 8 1 -3.191840 -0.264446 1.223862 9 1 -1.704152 -1.761630 -0.000419 10 1 -0.673830 2.214238 -0.004369 ---------------------------------------------------------- Rotational constants (GHZ): 9.0432918 1.3269093 1.1732498 Isotopes: C-12,C-12,C-12,C-12,Si-28,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 2 integral format. Two-electron integral symmetry is turned on. 89 basis functions 184 primitive gaussians 22 alpha electrons 21 beta electrons nuclear repulsion energy 150.3237044507 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.312D-04 Initial guess read from the read-write file: of initial guess= 0.7609 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(UB+HF-LYP) = -444.712296355 A.U. after 13 cycles Convg = 0.5400D-08 -V/T = 2.0058 S**2 = 0.7608 Annihilation of the first spin contaminant: S**2 before annihilation 0.7608, after 0.7501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180788 -0.000003253 -0.000200712 2 6 0.000041172 -0.000047000 0.000406041 3 6 -0.000059523 -0.000001907 -0.001037646 4 6 0.000368252 0.000151082 0.000833575 5 14 -0.000454017 -0.000008148 0.000173419 6 1 -0.000006074 0.000006120 0.000005076 7 1 -0.000005477 0.000008160 0.000010336 8 1 -0.000007693 -0.000003859 0.000003877 9 1 0.000373432 -0.000004136 -0.000167540 10 1 -0.000069285 -0.000097057 -0.000026426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001037646 RMS 0.000294075 Internal Forces: Max 0.000871114 RMS 0.000288850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 3 2 Trust test=-1.39D+00 RLast= 1.13D-02 DXMaxT set to 1.50D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.70748. Iteration 1 RMS(Cart)= 0.00126218 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000165 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000004 TrRot= 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29461 0.00019 0.00019 0.00000 0.00019 2.29480 R2 2.57654 -0.00021 -0.00045 0.00000 -0.00045 2.57609 R3 2.30853 0.00082 0.00067 0.00000 0.00067 2.30920 R4 5.64985 0.00010 0.00000 0.00000 0.00000 5.64985 R5 2.01530 -0.00001 -0.00001 0.00000 -0.00001 2.01529 R6 2.82017 0.00001 0.00003 0.00000 0.00003 2.82020 R7 2.82009 0.00001 0.00003 0.00000 0.00003 2.82011 R8 2.81257 -0.00003 -0.00010 0.00000 -0.00010 2.81247 R9 2.01558 -0.00004 -0.00003 0.00000 -0.00003 2.01554 A1 3.14164 -0.00004 -0.00005 0.00000 -0.00005 3.14159 A2 3.13848 0.00021 0.00021 0.00000 0.00021 3.13869 A3 3.14094 0.00005 -0.00003 0.00000 -0.00003 3.14091 A4 3.18949 0.00033 0.00045 0.00000 0.00045 3.18995 A5 1.89804 -0.00040 0.00037 0.00000 0.00038 1.89842 A6 3.14173 -0.00001 -0.00001 0.00000 -0.00001 3.14172 A7 3.15033 -0.00001 -0.00021 0.00000 -0.00021 3.15012 A8 1.97147 0.00014 0.00002 0.00000 0.00002 1.97149 A9 1.96166 0.00013 0.00004 0.00000 0.00004 1.96170 A10 1.91465 0.00001 -0.00007 0.00000 -0.00007 1.91458 A11 1.77564 -0.00087 0.00000 0.00000 0.00000 1.77564 A12 1.91791 0.00030 0.00008 0.00000 0.00008 1.91798 A13 1.91797 0.00027 -0.00006 0.00000 -0.00006 1.91791 A14 2.86242 0.00026 -0.00105 0.00000 -0.00104 2.86137 A15 1.52270 0.00014 0.00069 0.00000 0.00070 1.52339 A16 1.86653 -0.00069 0.00000 0.00000 0.00001 1.86654 D1 -2.05487 0.00006 -0.00015 0.00000 -0.00015 -2.05502 D2 1.08244 0.00017 0.00447 0.00000 0.00447 1.08692 D3 2.05038 -0.00017 -0.00011 0.00000 -0.00011 2.05028 D4 -1.09549 -0.00006 0.00451 0.00000 0.00451 -1.09098 D5 -0.00006 -0.00003 -0.00005 0.00000 -0.00005 -0.00011 D6 3.13725 0.00007 0.00457 0.00000 0.00457 3.14182 D7 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.005254 0.001800 NO RMS Displacement 0.001261 0.001200 NO Predicted change in Energy=-1.252037D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.191807 -0.013173 -2.982594 2 6 1.191519 -0.013125 -1.768236 3 6 1.195153 -0.013063 -0.405033 4 6 1.139342 -0.012176 0.815671 5 14 -1.732213 0.020418 1.647445 6 1 1.201154 -0.013348 -4.048998 7 1 -2.099617 1.241005 2.423586 8 1 -2.115091 -1.199352 2.417278 9 1 -2.428356 0.028159 0.332018 10 1 1.387177 -0.015117 1.853053 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.214357 0.000000 3 C 2.577563 1.363209 0.000000 4 C 3.798627 2.584434 1.221979 0.000000 5 Si 5.476156 4.496245 3.575368 2.989772 0.000000 6 H 1.066445 2.280782 3.643970 4.865061 6.407437 7 H 6.452381 5.475016 4.519876 3.827102 1.492385 8 H 6.442143 5.464370 4.508928 3.816525 1.492340 9 H 4.908557 4.185244 3.697940 3.600558 1.488296 10 H 4.839592 3.626572 2.266236 1.066580 3.126361 6 7 8 9 10 6 H 0.000000 7 H 7.373116 0.000000 8 H 7.363206 2.440414 0.000000 9 H 5.689320 2.440026 2.439924 0.000000 10 H 5.904982 3.749812 3.739872 4.107763 0.000000 Stoichiometry C4H5Si(2) Framework group C1[X(C4H5Si)] Deg. of freedom 24 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 3.109789 -0.803494 0.000085 2 6 2.130543 -0.085342 -0.000027 3 6 1.033608 0.724023 -0.000206 4 6 0.016396 1.401158 -0.000521 5 14 -2.353071 -0.422125 -0.000219 6 1 3.975107 -1.426814 0.000212 7 1 -3.204396 -0.270509 -1.216554 8 1 -3.192012 -0.264066 1.223820 9 1 -1.704354 -1.761600 0.000099 10 1 -0.673370 2.214678 -0.000481 ---------------------------------------------------------- Rotational constants (GHZ): 9.0420330 1.3267739 1.1731222 Isotopes: C-12,C-12,C-12,C-12,Si-28,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 2 integral format. Two-electron integral symmetry is turned on. 89 basis functions 184 primitive gaussians 22 alpha electrons 21 beta electrons nuclear repulsion energy 150.3160772362 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.314D-04 Initial guess read from the read-write file: of initial guess= 0.7609 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(UB+HF-LYP) = -444.712297077 A.U. after 13 cycles Convg = 0.3990D-08 -V/T = 2.0058 S**2 = 0.7609 Annihilation of the first spin contaminant: S**2 before annihilation 0.7609, after 0.7501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179421 0.000000669 -0.000044064 2 6 0.000023528 0.000000448 0.000071980 3 6 -0.000089287 0.000000566 -0.000264019 4 6 0.000372979 -0.000006009 0.000227862 5 14 -0.000420468 0.000003110 0.000187322 6 1 0.000001128 -0.000000051 0.000001520 7 1 -0.000002274 0.000002421 0.000002296 8 1 -0.000000848 -0.000003003 0.000002088 9 1 0.000365445 -0.000000269 -0.000183441 10 1 -0.000070783 0.000002119 -0.000001544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420468 RMS 0.000151961 Internal Forces: Max 0.000870169 RMS 0.000245057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Eigenvalues --- 0.01257 0.04983 0.07374 0.09035 0.13594 Eigenvalues --- 0.16000 0.16000 0.16019 0.16027 0.17204 Eigenvalues --- 0.17208 0.17415 0.21927 0.25044 0.25344 Eigenvalues --- 0.37683 0.37712 0.52042 0.97550 1.13467 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.33271661D-07. Quartic linear search produced a step of -0.00497. Iteration 1 RMS(Cart)= 0.00020327 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29480 0.00004 0.00000 0.00000 0.00000 2.29480 R2 2.57609 -0.00003 0.00000 0.00003 0.00003 2.57612 R3 2.30920 0.00022 0.00000 0.00009 0.00009 2.30930 R4 5.64985 0.00006 0.00000 0.00000 0.00000 5.64985 R5 2.01529 0.00000 0.00000 0.00000 0.00000 2.01529 R6 2.82020 0.00000 0.00000 0.00001 0.00001 2.82021 R7 2.82011 0.00000 0.00000 0.00001 0.00001 2.82013 R8 2.81247 -0.00001 0.00000 -0.00002 -0.00002 2.81245 R9 2.01554 -0.00002 0.00000 -0.00004 -0.00004 2.01551 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.13869 0.00018 0.00000 -0.00004 -0.00004 3.13865 A3 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 A4 3.18995 0.00032 0.00000 -0.00031 -0.00031 3.18964 A5 1.89842 -0.00041 0.00000 -0.00022 -0.00022 1.89819 A6 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 A7 3.15012 0.00001 0.00000 0.00008 0.00008 3.15020 A8 1.97149 0.00013 0.00000 0.00004 0.00004 1.97152 A9 1.96170 0.00012 0.00000 -0.00001 -0.00001 1.96169 A10 1.91458 0.00002 0.00000 0.00001 0.00001 1.91459 A11 1.77564 -0.00087 0.00000 0.00000 0.00000 1.77564 A12 1.91798 0.00028 0.00000 -0.00002 -0.00002 1.91797 A13 1.91791 0.00028 0.00000 -0.00002 -0.00002 1.91789 A14 2.86137 0.00027 0.00001 0.00069 0.00070 2.86207 A15 1.52339 0.00013 0.00000 -0.00047 -0.00048 1.52292 A16 1.86654 -0.00068 0.00000 0.00000 0.00000 1.86654 D1 -2.05502 0.00011 0.00000 0.00001 0.00001 -2.05501 D2 1.08692 0.00011 -0.00002 -0.00017 -0.00019 1.08672 D3 2.05028 -0.00011 0.00000 -0.00002 -0.00002 2.05025 D4 -1.09098 -0.00011 -0.00002 -0.00020 -0.00022 -1.09120 D5 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D6 3.14182 0.00000 -0.00002 -0.00018 -0.00020 3.14163 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.000737 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-6.665345D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.2144 -DE/DX = 0. ! ! R2 R(3,2) 1.3632 -DE/DX = 0. ! ! R3 R(4,3) 1.222 -DE/DX = 0.0002 ! ! R4 R(5,4) 2.9898 -DE/DX = 0.0001 ! ! R5 R(6,1) 1.0664 -DE/DX = 0. ! ! R6 R(7,5) 1.4924 -DE/DX = 0. ! ! R7 R(8,5) 1.4923 -DE/DX = 0. ! ! R8 R(9,5) 1.4883 -DE/DX = 0. ! ! R9 R(10,4) 1.0666 -DE/DX = 0. ! ! A1 L(1,2,3) 179.9997 -DE/DX = 0. ! ! A2 L(1,2,3) 179.8337 -DE/DX = 0.0002 ! ! A3 L(2,3,4) 179.961 -DE/DX = 0. ! ! A4 L(2,3,4) 182.7704 -DE/DX = 0.0003 ! ! A5 A(3,4,5) 108.7713 -DE/DX = -0.0004 ! ! A6 L(2,1,6) 180.0071 -DE/DX = 0. ! ! A7 L(2,1,6) 180.4886 -DE/DX = 0. ! ! A8 A(4,5,7) 112.9579 -DE/DX = 0.0001 ! ! A9 A(4,5,8) 112.397 -DE/DX = 0.0001 ! ! A10 A(7,5,8) 109.6974 -DE/DX = 0. ! ! A11 A(4,5,9) 101.7367 -DE/DX = -0.0009 ! ! A12 A(7,5,9) 109.8924 -DE/DX = 0.0003 ! ! A13 A(8,5,9) 109.8881 -DE/DX = 0.0003 ! ! A14 A(3,4,10) 163.9446 -DE/DX = 0.0003 ! ! A15 A(5,4,10) 87.2841 -DE/DX = 0.0001 ! ! A16 A(1,4,5) 106.9447 -DE/DX = -0.0007 ! ! D1 D(7,5,4,3) -117.7438 -DE/DX = 0.0001 ! ! D2 D(7,5,4,10) 62.2757 -DE/DX = 0.0001 ! ! D3 D(8,5,4,3) 117.4722 -DE/DX = -0.0001 ! ! D4 D(8,5,4,10) -62.5083 -DE/DX = -0.0001 ! ! D5 D(9,5,4,3) -0.0062 -DE/DX = 0. ! ! D6 D(9,5,4,10) 180.0132 -DE/DX = 0. ! ! D7 D(1,4,5,9) 0. -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.191778 -0.013591 -2.982594 2 6 1.191491 -0.013543 -1.768237 3 6 1.195124 -0.013481 -0.405033 4 6 1.139314 -0.012594 0.815670 5 14 -1.732241 0.020000 1.647445 6 1 1.201125 -0.013766 -4.048998 7 1 -2.099646 1.240587 2.423586 8 1 -2.115119 -1.199770 2.417278 9 1 -2.428384 0.027741 0.332017 10 1 1.387149 -0.015535 1.853052 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.214357 0.000000 3 C 2.577563 1.363209 0.000000 4 C 3.798627 2.584434 1.221979 0.000000 5 Si 5.476156 4.496245 3.575368 2.989772 0.000000 6 H 1.066445 2.280782 3.643970 4.865061 6.407437 7 H 6.452381 5.475016 4.519876 3.827102 1.492385 8 H 6.442143 5.464370 4.508928 3.816525 1.492340 9 H 4.908557 4.185244 3.697940 3.600558 1.488296 10 H 4.839592 3.626572 2.266236 1.066580 3.126361 6 7 8 9 10 6 H 0.000000 7 H 7.373116 0.000000 8 H 7.363206 2.440414 0.000000 9 H 5.689320 2.440026 2.439924 0.000000 10 H 5.904982 3.749812 3.739872 4.107763 0.000000 Stoichiometry C4H5Si(2) Framework group C1[X(C4H5Si)] Deg. of freedom 24 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 3.109789 -0.803494 0.000085 2 6 2.130543 -0.085342 -0.000027 3 6 1.033608 0.724023 -0.000206 4 6 0.016396 1.401158 -0.000521 5 14 -2.353071 -0.422125 -0.000219 6 1 3.975107 -1.426814 0.000212 7 1 -3.204396 -0.270509 -1.216554 8 1 -3.192012 -0.264066 1.223820 9 1 -1.704354 -1.761600 0.000099 10 1 -0.673370 2.214678 -0.000481 ---------------------------------------------------------- Rotational constants (GHZ): 9.0420330 1.3267739 1.1731222 Isotopes: C-12,C-12,C-12,C-12,Si-28,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 2 integral format. Two-electron integral symmetry is turned on. 89 basis functions 184 primitive gaussians 22 alpha electrons 21 beta electrons nuclear repulsion energy 150.3160772362 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -66.12732 -10.22430 -10.21896 -10.21780 -10.21454 Alpha occ. eigenvalues -- -5.28052 -3.64232 -3.63723 -3.63715 -0.80663 Alpha occ. eigenvalues -- -0.74855 -0.63639 -0.54333 -0.53115 -0.51608 Alpha occ. eigenvalues -- -0.36333 -0.35729 -0.35012 -0.34853 -0.27760 Alpha occ. eigenvalues -- -0.26337 -0.19394 Alpha virt. eigenvalues -- -0.02967 -0.02764 0.04948 0.05838 0.09450 Alpha virt. eigenvalues -- 0.10641 0.11731 0.15786 0.15906 0.19139 Alpha virt. eigenvalues -- 0.23558 0.23678 0.26878 0.28701 0.40626 Alpha virt. eigenvalues -- 0.42390 0.45158 0.50235 0.51851 0.54864 Alpha virt. eigenvalues -- 0.54926 0.58549 0.59016 0.63871 0.66526 Alpha virt. eigenvalues -- 0.67631 0.68074 0.71996 0.73811 0.76863 Alpha virt. eigenvalues -- 0.78322 0.83932 0.93471 1.00951 1.02505 Alpha virt. eigenvalues -- 1.07417 1.12907 1.13253 1.19339 1.21487 Alpha virt. eigenvalues -- 1.32923 1.44800 1.45876 1.47138 1.55806 Alpha virt. eigenvalues -- 1.57360 1.58282 1.72270 1.75186 1.80069 Alpha virt. eigenvalues -- 1.84063 1.84701 2.00717 2.00803 2.23806 Alpha virt. eigenvalues -- 2.28056 2.34819 2.58279 2.89472 2.98824 Alpha virt. eigenvalues -- 2.99256 3.10025 3.55207 4.06304 4.19544 Alpha virt. eigenvalues -- 4.29847 5.28502 Beta occ. eigenvalues -- -66.12408 -10.22176 -10.21983 -10.21892 -10.21293 Beta occ. eigenvalues -- -5.27652 -3.63485 -3.63473 -3.63278 -0.80358 Beta occ. eigenvalues -- -0.74678 -0.63448 -0.54073 -0.51700 -0.51121 Beta occ. eigenvalues -- -0.35590 -0.35562 -0.34375 -0.34269 -0.26786 Beta occ. eigenvalues -- -0.26302 Beta virt. eigenvalues -- -0.09709 -0.02890 -0.01917 0.06057 0.07088 Beta virt. eigenvalues -- 0.10467 0.11065 0.12066 0.16014 0.16562 Beta virt. eigenvalues -- 0.19940 0.24263 0.24365 0.27169 0.30895 Beta virt. eigenvalues -- 0.40717 0.42529 0.45449 0.50310 0.52720 Beta virt. eigenvalues -- 0.55364 0.56610 0.60854 0.61471 0.65335 Beta virt. eigenvalues -- 0.67047 0.68272 0.68799 0.72378 0.74039 Beta virt. eigenvalues -- 0.77934 0.78388 0.84238 0.93622 1.01195 Beta virt. eigenvalues -- 1.03042 1.07635 1.13550 1.14122 1.19560 Beta virt. eigenvalues -- 1.21606 1.32976 1.45139 1.46226 1.47421 Beta virt. eigenvalues -- 1.55991 1.57569 1.58525 1.72406 1.75209 Beta virt. eigenvalues -- 1.80347 1.84261 1.84885 2.01056 2.01124 Beta virt. eigenvalues -- 2.23965 2.28100 2.35008 2.58367 2.90742 Beta virt. eigenvalues -- 2.98901 2.99579 3.10212 3.55358 4.06522 Beta virt. eigenvalues -- 4.19560 4.29993 5.28735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.631591 0.678749 -0.745509 -0.044528 0.001252 0.331015 2 C 0.678749 5.840337 -0.610810 -0.648854 0.009919 0.039121 3 C -0.745509 -0.610810 6.062631 0.780415 0.023078 0.003630 4 C -0.044528 -0.648854 0.780415 6.315694 0.009434 -0.000007 5 Si 0.001252 0.009919 0.023078 0.009434 12.764348 0.000009 6 H 0.331015 0.039121 0.003630 -0.000007 0.000009 0.396421 7 H 0.000000 -0.000014 -0.000225 -0.000644 0.356918 0.000000 8 H 0.000000 -0.000014 -0.000234 -0.000676 0.357095 0.000000 9 H -0.000030 -0.000241 -0.000314 -0.001643 0.367813 0.000000 10 H 0.000007 0.003409 0.017800 0.338705 -0.025784 0.000000 7 8 9 10 1 C 0.000000 0.000000 -0.000030 0.000007 2 C -0.000014 -0.000014 -0.000241 0.003409 3 C -0.000225 -0.000234 -0.000314 0.017800 4 C -0.000644 -0.000676 -0.001643 0.338705 5 Si 0.356918 0.357095 0.367813 -0.025784 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.728455 -0.015154 -0.014927 0.000255 8 H -0.015154 0.728269 -0.014920 0.000259 9 H -0.014927 -0.014920 0.712828 0.000075 10 H 0.000255 0.000259 0.000075 0.430566 Total atomic charges: 1 1 C -0.852548 2 C 0.688399 3 C 0.469539 4 C -0.747895 5 Si 0.135917 6 H 0.229811 7 H -0.054665 8 H -0.054625 9 H -0.048641 10 H 0.234708 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.622737 2 C 0.688399 3 C 0.469539 4 C -0.513188 5 Si -0.022014 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.156807 -0.013945 -0.011007 -0.000248 0.000902 0.001179 2 C -0.013945 -0.080409 0.002854 0.005713 0.004402 -0.001877 3 C -0.011007 0.002854 0.220877 0.007031 -0.007311 -0.000199 4 C -0.000248 0.005713 0.007031 -0.119521 -0.035711 -0.000004 5 Si 0.000902 0.004402 -0.007311 -0.035711 0.962374 0.000003 6 H 0.001179 -0.001877 -0.000199 -0.000004 0.000003 -0.004401 7 H 0.000000 -0.000005 0.000059 0.000142 -0.019470 0.000000 8 H 0.000000 -0.000005 0.000060 0.000148 -0.019259 0.000000 9 H -0.000040 -0.000179 0.000346 0.000829 -0.010123 0.000000 10 H -0.000013 -0.000444 -0.005908 0.011765 -0.021297 0.000000 7 8 9 10 1 C 0.000000 0.000000 -0.000040 -0.000013 2 C -0.000005 -0.000005 -0.000179 -0.000444 3 C 0.000059 0.000060 0.000346 -0.005908 4 C 0.000142 0.000148 0.000829 0.011765 5 Si -0.019470 -0.019259 -0.010123 -0.021297 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.022391 0.003759 0.002633 0.000207 8 H 0.003759 0.022002 0.002624 0.000210 9 H 0.002633 0.002624 0.002046 0.000077 10 H 0.000207 0.000210 0.000077 0.022036 Total atomic spin densities: 1 1 C 0.133635 2 C -0.083894 3 C 0.206804 4 C -0.129855 5 Si 0.854510 6 H -0.005299 7 H 0.009715 8 H 0.009539 9 H -0.001787 10 H 0.006633 Sum of Mulliken spin densities= 1.00000 Fermi contact analysis (atomic units). 1 1 C 0.012224 2 C -0.015869 3 C 0.018913 4 C -0.001231 5 Si 0.551448 6 H -0.002265 7 H 0.007659 8 H 0.007584 9 H 0.002982 10 H 0.007434 Electronic spatial extent (au): = 948.6406 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.8746 Y= 0.3543 Z= -0.0008 Tot= 0.9436 Quadrupole moment (Debye-Ang): XX= -33.1451 YY= -34.5065 ZZ= -39.6508 XY= -6.1224 XZ= 0.0031 YZ= 0.0010 Octapole moment (Debye-Ang**2): XXX= 48.7152 YYY= 8.2869 ZZZ= -0.0089 XYY= 4.7374 XXY= -15.1854 XXZ= 0.0041 XZZ= 2.0112 YZZ= -0.0550 YYZ= -0.0023 XYZ= -0.0031 Hexadecapole moment (Debye-Ang**3): XXXX= -1014.0234 YYYY= -184.7223 ZZZZ= -65.7904 XXXY= -95.1012 XXXZ= -0.0246 YYYX= -29.7311 YYYZ= -0.0007 ZZZX= 0.0258 ZZZY= 0.0119 XXYY= -196.8513 XXZZ= -214.0339 YYZZ= -46.7286 XXYZ= -0.0093 YYXZ= 0.0048 ZZXY= -1.6299 N-N= 1.503160772362D+02 E-N=-1.348599100187D+03 KE= 4.421511994446D+02 Final structure in terms of initial Z-matrix: C C,1,R2 C,2,R3,1,A3 C,3,R4,2,A4,1,D4,0 Si,4,R5,3,A5,2,D5,0 H,1,R6,2,A6,3,D6,0 H,5,R7,4,A7,3,D7,0 H,5,R8,4,A8,7,D8,0 H,5,R9,4,A9,7,D9,0 H,4,R10,3,A10,5,D10,0 Variables: R2=1.21435733 R3=1.36320873 R4=1.22197856 R5=2.98977199 R6=1.06644505 R7=1.49238488 R8=1.49233958 R9=1.48829643 R10=1.06658004 A3=179.83374807 A4=177.22927911 A5=108.77126074 A6=179.5113189 A7=112.95790388 A8=112.39698482 A9=101.73670113 A10=163.94464192 D4=179.07857908 D5=0.16058432 D6=0.95079793 D7=-117.74381538 D8=-124.7840057 D9=117.73757272 D10=179.92964678 1\1\GINC-DAVINCI-05\FOpt\UB3LYP\6-31G(d)\C4H5Si1(2)\RMERKLE\16-Apr-199 7\0\\# HF/6-31G* B3LYP OPT=ADDREDUNDANT\\C4H2 - SiH3: transition state search\\0,2\C,1.1917784641,-0.0135911037,-2.9825941885\C,1.1914912218 ,-0.0135431118,-1.7682368921\C,1.1951243042,-0.0134813543,-0.405033009 7\C,1.1393136023,-0.0125938532,0.8156700556\Si,-1.7322407993,0.0200000 665,1.6474449643\H,1.2011254404,-0.0137660559,-4.0489982652\H,-2.09964 56762,1.2405865583,2.4235859923\H,-2.1151188807,-1.1997702128,2.417277 575\H,-2.4283844442,0.0277405818,0.3320171396\H,1.3871491966,-0.015535 264,1.8530522669\\Version=SGI-G94RevD.1\HF=-444.7122971\S2=0.761\S2-1= 0.\S2A=0.75\RMSD=3.990e-09\RMSF=1.520e-04\Dipole=0.3159287,-0.0033149, -0.1949401\PG=C01 [X(C4H5Si1)]\\@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 14 minutes 31.2 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94