Entering Gaussian System, Link 0=g94 Input=tran8.com Output=tran8.log Initial command: /u/dc/bauschli/g94/l1.exe /u/dd/rmerkle/g94jobs/c4h2sih3/g94-20178.inp -scrdir=/u/dd/rmerkle/g94jobs/c4h2sih3/ Entering Link 1 = /u/dc/bauschli/g94/l1.exe PID= 20180. 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=tran8 %mem=300mb ---------------------------------- # 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 1.21479 R3 1.36225 R4 1.22376 R5 2.98643 R6 1.06643 R7 1.49244 R8 1.49239 R9 1.48819 R10 1.06688 A3 179.83279 A4 176.97444 A5 108.94304 A6 179.46464 A7 113.00272 A8 112.45812 A9 101.7367 A10 162.38989 D4 178.67024 D5 0.19836 D6 1.13664 D7 -117.73619 D8 -124.79814 D9 117.72765 D10 179.71195 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) 1.2148 estimate D2E/DX2 ! ! R2 R(3,2) 1.3623 estimate D2E/DX2 ! ! R3 R(4,3) 1.2238 estimate D2E/DX2 ! ! R4 R(5,4) 2.9864 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) 1.0669 estimate D2E/DX2 ! ! A1 L(1,2,3) 180. estimate D2E/DX2 ! ! A2 L(1,2,3) 179.8328 estimate D2E/DX2 ! ! A3 L(2,3,4) 179.9298 estimate D2E/DX2 ! ! A4 L(2,3,4) 183.0248 estimate D2E/DX2 ! ! A5 A(3,4,5) 108.943 estimate D2E/DX2 ! ! A6 L(2,1,6) 180.0106 estimate D2E/DX2 ! ! A7 L(2,1,6) 180.5353 estimate D2E/DX2 ! ! A8 A(4,5,7) 113.0027 estimate D2E/DX2 ! ! A9 A(4,5,8) 112.4581 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.6449 estimate D2E/DX2 ! ! A11 A(4,5,9) 101.7367 Frozen ! ! A12 A(7,5,9) 109.8666 estimate D2E/DX2 ! ! A13 A(8,5,9) 109.861 estimate D2E/DX2 ! ! A14 A(3,4,10) 162.3899 estimate D2E/DX2 ! ! A15 A(5,4,10) 88.6669 estimate D2E/DX2 ! ! A16 A(1,4,5) 106.945 Frozen ! ! D1 D(7,5,4,3) -117.7362 estimate D2E/DX2 ! ! D2 D(7,5,4,10) 62.351 estimate D2E/DX2 ! ! D3 D(8,5,4,3) 117.4657 estimate D2E/DX2 ! ! D4 D(8,5,4,10) -62.4472 estimate D2E/DX2 ! ! D5 D(9,5,4,3) -0.0085 estimate D2E/DX2 ! ! D6 D(9,5,4,10) -179.9214 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 1.214786 3 6 0.003976 0.000000 2.577030 4 6 -0.057032 0.001499 3.799264 5 14 -2.925990 0.058370 4.626677 6 1 0.009962 -0.000198 -1.066387 7 1 -3.285135 1.281808 5.402290 8 1 -3.321629 -1.157620 5.396134 9 1 -3.620418 0.071988 3.310514 10 1 0.214545 -0.005241 4.830980 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.214786 0.000000 3 C 2.577034 1.362250 0.000000 4 C 3.799692 2.585107 1.223756 0.000000 5 Si 5.474574 4.495089 3.576193 2.986430 0.000000 6 H 1.066434 2.281195 3.643423 4.866113 6.405796 7 H 6.451348 5.474517 4.521435 3.824858 1.492435 8 H 6.441395 5.464153 4.510773 3.814596 1.492389 9 H 4.906334 4.183860 3.698568 3.597438 1.488187 10 H 4.835744 3.622556 2.263770 1.066882 3.147816 6 7 8 9 10 6 H 0.000000 7 H 7.371906 0.000000 8 H 7.362290 2.439709 0.000000 9 H 5.687014 2.439592 2.439471 0.000000 10 H 5.900917 3.772354 3.761902 4.126103 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 3.108566 -0.804770 0.000131 2 6 2.129821 -0.085213 -0.000017 3 6 1.034623 0.724890 -0.000264 4 6 0.013730 1.399691 -0.000690 5 14 -2.352621 -0.422161 -0.000213 6 1 3.973650 -1.428397 0.000260 7 1 -3.204608 -0.271866 -1.216311 8 1 -3.192572 -0.265384 1.223359 9 1 -1.703608 -1.761371 0.000235 10 1 -0.656605 2.229683 0.000485 ---------------------------------------------------------- Rotational constants (GHZ): 9.0319395 1.3274541 1.1734743 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 150.3004719304 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.360D-04 Projected CNDO Guess. of initial guess= 0.7581 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 16504854. 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) = -444.712276085 A.U. after 22 cycles Convg = 0.3397D-08 -V/T = 2.0058 S**2 = 0.7618 Annihilation of the first spin contaminant: S**2 before annihilation 0.7618, after 0.7501 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -66.12752 -10.22451 -10.21901 -10.21797 -10.21476 Alpha occ. eigenvalues -- -5.28065 -3.64244 -3.63737 -3.63729 -0.80671 Alpha occ. eigenvalues -- -0.74841 -0.63659 -0.54286 -0.53115 -0.51566 Alpha occ. eigenvalues -- -0.36339 -0.35726 -0.35002 -0.34851 -0.27784 Alpha occ. eigenvalues -- -0.26312 -0.19369 Alpha virt. eigenvalues -- -0.02998 -0.02866 0.05010 0.05846 0.09461 Alpha virt. eigenvalues -- 0.10628 0.11651 0.15826 0.15895 0.19188 Alpha virt. eigenvalues -- 0.23561 0.23686 0.26933 0.28744 0.40424 Alpha virt. eigenvalues -- 0.42313 0.45103 0.50246 0.51781 0.54867 Alpha virt. eigenvalues -- 0.54893 0.58563 0.58999 0.63841 0.66517 Alpha virt. eigenvalues -- 0.67707 0.68075 0.71876 0.73873 0.76647 Alpha virt. eigenvalues -- 0.78314 0.84342 0.93543 1.00521 1.02619 Alpha virt. eigenvalues -- 1.06519 1.12814 1.13265 1.18592 1.21225 Alpha virt. eigenvalues -- 1.32881 1.44495 1.45865 1.47198 1.55531 Alpha virt. eigenvalues -- 1.57378 1.58386 1.72128 1.75175 1.80137 Alpha virt. eigenvalues -- 1.83980 1.84789 2.00669 2.00782 2.23381 Alpha virt. eigenvalues -- 2.27997 2.35273 2.57804 2.89472 2.98768 Alpha virt. eigenvalues -- 2.99161 3.09960 3.54916 4.06310 4.19405 Alpha virt. eigenvalues -- 4.29785 5.27807 Beta occ. eigenvalues -- -66.12430 -10.22189 -10.21992 -10.21915 -10.21308 Beta occ. eigenvalues -- -5.27667 -3.63500 -3.63488 -3.63295 -0.80355 Beta occ. eigenvalues -- -0.74657 -0.63463 -0.54029 -0.51664 -0.51118 Beta occ. eigenvalues -- -0.35584 -0.35549 -0.34367 -0.34267 -0.26798 Beta occ. eigenvalues -- -0.26277 Beta virt. eigenvalues -- -0.09737 -0.02921 -0.01990 0.06126 0.07091 Beta virt. eigenvalues -- 0.10444 0.11068 0.12011 0.16005 0.16607 Beta virt. eigenvalues -- 0.19991 0.24266 0.24370 0.27231 0.30925 Beta virt. eigenvalues -- 0.40510 0.42465 0.45393 0.50324 0.52671 Beta virt. eigenvalues -- 0.55367 0.56541 0.60850 0.61404 0.65344 Beta virt. eigenvalues -- 0.67040 0.68356 0.68795 0.72302 0.74092 Beta virt. eigenvalues -- 0.77701 0.78383 0.84646 0.93697 1.00796 Beta virt. eigenvalues -- 1.03101 1.06740 1.13438 1.14131 1.18841 Beta virt. eigenvalues -- 1.21340 1.32935 1.44847 1.46228 1.47504 Beta virt. eigenvalues -- 1.55721 1.57595 1.58652 1.72266 1.75193 Beta virt. eigenvalues -- 1.80424 1.84188 1.84983 2.01023 2.01113 Beta virt. eigenvalues -- 2.23538 2.28039 2.35464 2.57891 2.90735 Beta virt. eigenvalues -- 2.98845 2.99484 3.10165 3.55070 4.06533 Beta virt. eigenvalues -- 4.19413 4.29943 5.28046 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.604577 0.678011 -0.729970 -0.041969 0.001253 0.331270 2 C 0.678011 5.793653 -0.589270 -0.619451 0.009855 0.038682 3 C -0.729970 -0.589270 6.037402 0.797507 0.022223 0.003644 4 C -0.041969 -0.619451 0.797507 6.242950 0.012187 -0.000007 5 Si 0.001253 0.009855 0.022223 0.012187 12.759913 0.000009 6 H 0.331270 0.038682 0.003644 -0.000007 0.000009 0.396795 7 H 0.000000 -0.000013 -0.000219 -0.000666 0.357085 0.000000 8 H 0.000000 -0.000014 -0.000227 -0.000698 0.357251 0.000000 9 H -0.000032 -0.000258 -0.000330 -0.001651 0.367747 0.000000 10 H 0.000011 0.003567 0.016141 0.338257 -0.025341 0.000000 7 8 9 10 1 C 0.000000 0.000000 -0.000032 0.000011 2 C -0.000013 -0.000014 -0.000258 0.003567 3 C -0.000219 -0.000227 -0.000330 0.016141 4 C -0.000666 -0.000698 -0.001651 0.338257 5 Si 0.357085 0.357251 0.367747 -0.025341 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.728501 -0.015201 -0.014951 0.000243 8 H -0.015201 0.728333 -0.014945 0.000247 9 H -0.014951 -0.014945 0.713157 0.000076 10 H 0.000243 0.000247 0.000076 0.434612 Total atomic charges: 1 1 C -0.843151 2 C 0.685239 3 C 0.443099 4 C -0.726460 5 Si 0.137820 6 H 0.229606 7 H -0.054778 8 H -0.054746 9 H -0.048813 10 H 0.232185 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.613545 2 C 0.685239 3 C 0.443099 4 C -0.494275 5 Si -0.020517 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 0.163303 -0.014226 -0.011039 -0.000197 0.000896 0.001178 2 C -0.014226 -0.084596 0.003294 0.006352 0.004240 -0.001907 3 C -0.011039 0.003294 0.227748 0.007570 -0.008115 -0.000198 4 C -0.000197 0.006352 0.007570 -0.127065 -0.034529 -0.000004 5 Si 0.000896 0.004240 -0.008115 -0.034529 0.956242 0.000003 6 H 0.001178 -0.001907 -0.000198 -0.000004 0.000003 -0.004628 7 H 0.000000 -0.000005 0.000063 0.000136 -0.019267 0.000000 8 H 0.000000 -0.000005 0.000064 0.000142 -0.019069 0.000000 9 H -0.000040 -0.000172 0.000362 0.000820 -0.010087 0.000000 10 H -0.000012 -0.000413 -0.005800 0.011494 -0.020821 0.000000 7 8 9 10 1 C 0.000000 0.000000 -0.000040 -0.000012 2 C -0.000005 -0.000005 -0.000172 -0.000413 3 C 0.000063 0.000064 0.000362 -0.005800 4 C 0.000136 0.000142 0.000820 0.011494 5 Si -0.019267 -0.019069 -0.010087 -0.020821 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.022209 0.003732 0.002620 0.000197 8 H 0.003732 0.021843 0.002612 0.000200 9 H 0.002620 0.002612 0.002123 0.000073 10 H 0.000197 0.000200 0.000073 0.022535 Total atomic spin densities: 1 1 C 0.139863 2 C -0.087436 3 C 0.213949 4 C -0.135279 5 Si 0.849491 6 H -0.005556 7 H 0.009685 8 H 0.009519 9 H -0.001690 10 H 0.007454 Sum of Mulliken spin densities= 1.00000 Fermi contact analysis (atomic units). 1 1 C 0.012801 2 C -0.016510 3 C 0.019457 4 C -0.003481 5 Si 0.549943 6 H -0.002370 7 H 0.007637 8 H 0.007565 9 H 0.002980 10 H 0.007592 Electronic spatial extent (au): = 948.4322 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.8893 Y= 0.3539 Z= 0.0003 Tot= 0.9571 Quadrupole moment (Debye-Ang): XX= -33.1417 YY= -34.4533 ZZ= -39.6552 XY= -6.0775 XZ= 0.0024 YZ= 0.0039 Octapole moment (Debye-Ang**2): XXX= 48.6441 YYY= 8.4743 ZZZ= -0.0074 XYY= 4.8171 XXY= -15.2837 XXZ= 0.0050 XZZ= 2.0035 YZZ= -0.0602 YYZ= 0.0046 XYZ= -0.0053 Hexadecapole moment (Debye-Ang**3): XXXX= -1013.2585 YYYY= -184.2583 ZZZZ= -65.7836 XXXY= -94.9394 XXXZ= -0.0198 YYYX= -29.6100 YYYZ= 0.0169 ZZZX= 0.0246 ZZZY= 0.0147 XXYY= -196.8380 XXZZ= -213.9225 YYZZ= -46.7757 XXYZ= -0.0076 YYXZ= -0.0003 ZZXY= -1.6086 N-N= 1.503004719304D+02 E-N=-1.348561000958D+03 KE= 4.421438232917D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145817 0.000003127 0.000420595 2 6 -0.000095610 0.000013829 -0.000908896 3 6 -0.000357918 0.000009782 0.002101229 4 6 0.000694703 -0.000056373 -0.001682862 5 14 0.000046138 -0.000001132 0.000194135 6 1 -0.000004194 -0.000002105 -0.000008716 7 1 0.000061752 0.000003069 -0.000025749 8 1 0.000062298 -0.000006535 -0.000024333 9 1 0.000385129 -0.000002863 -0.000240381 10 1 -0.000646482 0.000039202 0.000174978 ------------------------------------------------------------------- Cartesian Forces: Max 0.002101229 RMS 0.000565683 Internal Forces: Max 0.001630481 RMS 0.000454864 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 0.04395 0.07381 0.13572 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.17199 Eigenvalues --- 0.17201 0.17392 0.23628 0.25000 0.25000 Eigenvalues --- 0.37627 0.37685 0.52495 0.93737 0.97731 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.85231904D-06. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00247797 RMS(Int)= 0.00001838 Iteration 2 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000982 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000982 Iteration 1 RMS(Cart)= 0.00000937 RMS(Int)= 0.00000159 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 2.29561 -0.00041 0.00000 -0.00043 -0.00043 2.29519 R2 2.57428 0.00049 0.00000 0.00094 0.00094 2.57522 R3 2.31256 -0.00163 0.00000 -0.00174 -0.00174 2.31083 R4 5.64353 -0.00056 0.00000 0.00000 0.00000 5.64353 R5 2.01527 0.00001 0.00000 0.00002 0.00002 2.01529 R6 2.82029 -0.00003 0.00000 -0.00015 -0.00015 2.82014 R7 2.82021 -0.00002 0.00000 -0.00014 -0.00014 2.82007 R8 2.81227 0.00003 0.00000 0.00019 0.00019 2.81246 R9 2.01611 0.00000 0.00000 0.00001 0.00001 2.01613 A1 3.14159 0.00001 0.00000 0.00010 0.00010 3.14169 A2 3.13867 0.00009 0.00000 -0.00046 -0.00046 3.13821 A3 3.14037 -0.00002 0.00000 0.00004 0.00005 3.14041 A4 3.19438 0.00043 0.00000 -0.00003 -0.00004 3.19434 A5 1.90141 -0.00046 0.00000 -0.00016 -0.00018 1.90124 A6 3.14178 0.00000 0.00000 0.00003 0.00003 3.14181 A7 3.15093 -0.00001 0.00000 -0.00003 -0.00003 3.15090 A8 1.97227 0.00004 0.00000 -0.00064 -0.00064 1.97163 A9 1.96276 0.00003 0.00000 -0.00058 -0.00058 1.96219 A10 1.91367 0.00013 0.00000 0.00058 0.00057 1.91424 A11 1.77564 -0.00093 0.00000 0.00000 0.00000 1.77564 A12 1.91753 0.00035 0.00000 0.00019 0.00019 1.91773 A13 1.91744 0.00035 0.00000 0.00045 0.00045 1.91788 A14 2.83424 0.00091 0.00000 0.00433 0.00429 2.83853 A15 1.54753 -0.00044 0.00000 -0.00413 -0.00417 1.54336 A16 1.86654 -0.00079 0.00000 0.00000 -0.00001 1.86654 D1 -2.05488 0.00013 0.00000 0.00016 0.00016 -2.05472 D2 1.08823 0.00010 0.00000 -0.00738 -0.00738 1.08084 D3 2.05016 -0.00010 0.00000 0.00036 0.00036 2.05052 D4 -1.08991 -0.00013 0.00000 -0.00718 -0.00719 -1.09709 D5 -0.00015 0.00001 0.00000 0.00010 0.00010 -0.00005 D6 -3.14022 -0.00002 0.00000 -0.00745 -0.00745 -3.14767 D7 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001627 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.008643 0.001800 NO RMS Displacement 0.002486 0.001200 NO Predicted change in Energy=-4.924642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.192574 -0.023544 -2.981126 2 6 1.192300 -0.024276 -1.766565 3 6 1.196601 -0.025232 -0.403826 4 6 1.135984 -0.024647 0.817508 5 14 -1.732832 0.034211 1.645271 6 1 1.202743 -0.023127 -4.047523 7 1 -2.089901 1.257718 2.421580 8 1 -2.128564 -1.182042 2.414122 9 1 -2.427438 0.049370 0.329102 10 1 1.403526 -0.024316 1.850307 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.214561 0.000000 3 C 2.577304 1.362746 0.000000 4 C 3.799056 2.584687 1.222837 0.000000 5 Si 5.474019 4.494491 3.575460 2.986430 0.000000 6 H 1.066445 2.280981 3.643702 4.865489 6.405372 7 H 6.450233 5.473291 4.519953 3.824113 1.492355 8 H 6.440557 5.463214 4.509519 3.813924 1.492316 9 H 4.905855 4.183269 3.698162 3.597498 1.488290 10 H 4.836036 3.623035 2.263611 1.066889 3.143598 6 7 8 9 10 6 H 0.000000 7 H 7.370981 0.000000 8 H 7.361626 2.440077 0.000000 9 H 5.686678 2.439776 2.439879 0.000000 10 H 5.901246 3.764836 3.759505 4.122593 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 3.108384 -0.804450 -0.000216 2 6 2.129572 -0.085364 -0.000002 3 6 1.034074 0.725168 0.000278 4 6 0.014059 1.399631 0.000404 5 14 -2.352275 -0.422242 -0.000213 6 1 3.973672 -1.427814 -0.000380 7 1 -3.203599 -0.270590 -1.216507 8 1 -3.191824 -0.265385 1.223536 9 1 -1.703205 -1.761539 -0.000616 10 1 -0.659730 2.226808 -0.005836 ---------------------------------------------------------- Rotational constants (GHZ): 9.0343647 1.3277777 1.1737733 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 150.3211443851 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.355D-04 Initial guess read from the read-write file: of initial guess= 0.7618 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 16504854. SCF Done: E(UB+HF-LYP) = -444.712282810 A.U. after 13 cycles Convg = 0.8508D-08 -V/T = 2.0058 S**2 = 0.7616 Annihilation of the first spin contaminant: S**2 before annihilation 0.7616, after 0.7501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162108 -0.000002424 0.000088517 2 6 0.000000429 -0.000066696 -0.000252411 3 6 -0.000360004 0.000006908 0.000294956 4 6 0.000685076 0.000200429 -0.000159595 5 14 -0.000012202 -0.000018540 0.000136393 6 1 -0.000012533 0.000008104 0.000001469 7 1 0.000030492 0.000012628 -0.000002279 8 1 0.000024807 -0.000006441 -0.000012680 9 1 0.000383727 -0.000010166 -0.000192725 10 1 -0.000577682 -0.000123803 0.000098356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685076 RMS 0.000217435 Internal Forces: Max 0.000897437 RMS 0.000312059 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= 1.37D+00 RLast= 1.43D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00450 0.04092 0.04973 0.07395 0.13577 Eigenvalues --- 0.16000 0.16000 0.16001 0.16067 0.17201 Eigenvalues --- 0.17208 0.17410 0.23602 0.24983 0.25229 Eigenvalues --- 0.37650 0.37686 0.52224 0.97518 1.04039 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.20114563D-05. Quartic linear search produced a step of 0.58518. Iteration 1 RMS(Cart)= 0.01139857 RMS(Int)= 0.00041650 Iteration 2 RMS(Cart)= 0.00041936 RMS(Int)= 0.00023065 Iteration 3 RMS(Cart)= 0.00000804 RMS(Int)= 0.00023030 Iteration 1 RMS(Cart)= 0.00022626 RMS(Int)= 0.00003832 Iteration 2 RMS(Cart)= 0.00010144 RMS(Int)= 0.00004279 Iteration 3 RMS(Cart)= 0.00004549 RMS(Int)= 0.00004722 Iteration 4 RMS(Cart)= 0.00002040 RMS(Int)= 0.00004955 Iteration 5 RMS(Cart)= 0.00000915 RMS(Int)= 0.00005066 TrRot= 0.000000 -0.000002 0.000000 -0.000005 0.000000 -0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29519 -0.00009 -0.00025 -0.00129 -0.00154 2.29365 R2 2.57522 0.00016 0.00055 0.00298 0.00352 2.57874 R3 2.31083 -0.00016 -0.00102 -0.00488 -0.00589 2.30493 R4 5.64353 -0.00043 0.00000 0.00000 0.00000 5.64353 R5 2.01529 0.00000 0.00001 0.00005 0.00006 2.01535 R6 2.82014 0.00000 -0.00009 -0.00039 -0.00048 2.81966 R7 2.82007 -0.00001 -0.00008 -0.00044 -0.00052 2.81955 R8 2.81246 -0.00001 0.00011 0.00045 0.00056 2.81302 R9 2.01613 -0.00005 0.00001 -0.00017 -0.00017 2.01596 A1 3.14169 -0.00005 0.00006 -0.00042 -0.00036 3.14133 A2 3.13821 0.00017 -0.00027 -0.00136 -0.00182 3.13639 A3 3.14041 0.00008 0.00003 -0.00012 -0.00009 3.14032 A4 3.19434 0.00034 -0.00003 -0.00057 -0.00099 3.19335 A5 1.90124 -0.00047 -0.00010 -0.00079 -0.00121 1.90002 A6 3.14181 -0.00002 0.00002 -0.00009 -0.00007 3.14173 A7 3.15090 -0.00002 -0.00002 -0.00030 -0.00032 3.15058 A8 1.97163 0.00008 -0.00038 -0.00184 -0.00222 1.96941 A9 1.96219 0.00008 -0.00034 -0.00231 -0.00265 1.95954 A10 1.91424 0.00007 0.00034 0.00197 0.00230 1.91654 A11 1.77564 -0.00090 0.00000 0.00000 0.00000 1.77564 A12 1.91773 0.00034 0.00011 0.00181 0.00192 1.91965 A13 1.91788 0.00029 0.00026 0.00036 0.00062 1.91851 A14 2.83853 0.00083 0.00251 0.01786 0.01948 2.85801 A15 1.54336 -0.00035 -0.00244 -0.01632 -0.01965 1.52371 A16 1.86654 -0.00076 0.00000 0.00000 0.00000 1.86654 D1 -2.05472 0.00005 0.00009 -0.00171 -0.00162 -2.05634 D2 1.08084 0.00019 -0.00432 0.03789 0.03358 1.11442 D3 2.05052 -0.00018 0.00021 -0.00104 -0.00083 2.04970 D4 -1.09709 -0.00004 -0.00420 0.03857 0.03437 -1.06273 D5 -0.00005 -0.00004 0.00006 -0.00042 -0.00037 -0.00042 D6 -3.14767 0.00010 -0.00436 0.03918 0.03483 -3.11284 D7 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.039177 0.001800 NO RMS Displacement 0.011571 0.001200 NO Predicted change in Energy=-1.705394D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.192372 -0.023344 -2.981018 2 6 1.190888 -0.020559 -1.767274 3 6 1.196314 -0.017064 -0.402679 4 6 1.138055 -0.012386 0.815638 5 14 -1.730493 0.037226 1.644936 6 1 1.203261 -0.025940 -4.047437 7 1 -2.088602 1.261824 2.418554 8 1 -2.117112 -1.179631 2.416928 9 1 -2.426070 0.045237 0.328882 10 1 1.385111 -0.044358 1.852942 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.213749 0.000000 3 C 2.578350 1.364610 0.000000 4 C 3.797061 2.583465 1.219718 0.000000 5 Si 5.472318 4.492325 3.572376 2.986430 0.000000 6 H 1.066478 2.280203 3.644776 4.863531 6.404219 7 H 6.447622 5.469983 4.515040 3.821553 1.492102 8 H 6.436421 5.458375 4.503392 3.810866 1.492041 9 H 4.904413 4.180978 3.696042 3.597671 1.488586 10 H 4.837847 3.625500 2.263673 1.066799 3.123606 6 7 8 9 10 6 H 0.000000 7 H 7.369108 0.000000 8 H 7.358254 2.441622 0.000000 9 H 5.685884 2.441454 2.440429 0.000000 10 H 5.903210 3.754027 3.724580 4.105592 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 3.108169 -0.802769 0.001413 2 6 2.128762 -0.085869 -0.000103 3 6 1.031822 0.725844 -0.002303 4 6 0.015121 1.399659 -0.004654 5 14 -2.350926 -0.422583 -0.000224 6 1 3.974366 -1.424923 0.002717 7 1 -3.200885 -0.271075 -1.217180 8 1 -3.187644 -0.260000 1.224381 9 1 -1.701515 -1.762038 0.003318 10 1 -0.674608 2.213000 0.023792 ---------------------------------------------------------- Rotational constants (GHZ): 9.0469208 1.3288625 1.1748579 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 150.3966966294 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.333D-04 Initial guess read from the read-write file: of initial guess= 0.7615 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 16504854. 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) = -444.712263589 A.U. after 16 cycles Convg = 0.4667D-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 -0.000229879 0.000023327 -0.001090792 2 6 0.000386907 0.000297801 0.002166143 3 6 -0.000332623 0.000006179 -0.005804616 4 6 0.000473877 -0.000993664 0.004813967 5 14 -0.000267058 0.000073340 -0.000051428 6 1 -0.000043473 -0.000037025 0.000031338 7 1 -0.000120598 0.000004196 0.000035176 8 1 -0.000092414 -0.000032698 0.000080444 9 1 0.000359503 0.000026467 -0.000036314 10 1 -0.000134242 0.000632077 -0.000143920 ------------------------------------------------------------------- Cartesian Forces: Max 0.005804616 RMS 0.001472517 Internal Forces: Max 0.004682030 RMS 0.000924254 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=-1.13D+00 RLast= 6.61D-02 DXMaxT set to 1.50D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.67718. Iteration 1 RMS(Cart)= 0.00795048 RMS(Int)= 0.00017832 Iteration 2 RMS(Cart)= 0.00020873 RMS(Int)= 0.00005017 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00005014 Iteration 1 RMS(Cart)= 0.00004338 RMS(Int)= 0.00000736 Iteration 2 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000822 Iteration 3 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000907 TrRot= 0.000000 0.000001 0.000000 0.000003 0.000000 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29365 0.00106 0.00104 0.00000 0.00104 2.29469 R2 2.57874 -0.00111 -0.00239 0.00000 -0.00238 2.57635 R3 2.30493 0.00468 0.00399 0.00000 0.00399 2.30892 R4 5.64353 0.00013 0.00000 0.00000 0.00000 5.64353 R5 2.01535 -0.00003 -0.00004 0.00000 -0.00004 2.01531 R6 2.81966 0.00005 0.00032 0.00000 0.00032 2.81999 R7 2.81955 0.00009 0.00035 0.00000 0.00035 2.81990 R8 2.81302 -0.00013 -0.00038 0.00000 -0.00038 2.81264 R9 2.01596 -0.00019 0.00012 0.00000 0.00012 2.01607 A1 3.14133 0.00023 0.00025 0.00000 0.00024 3.14157 A2 3.13639 0.00051 0.00123 0.00000 0.00127 3.13766 A3 3.14032 -0.00036 0.00006 0.00000 0.00006 3.14038 A4 3.19335 0.00001 0.00067 0.00000 0.00075 3.19410 A5 1.90002 -0.00046 0.00082 0.00000 0.00090 1.90092 A6 3.14173 0.00007 0.00005 0.00000 0.00005 3.14178 A7 3.15058 -0.00008 0.00022 0.00000 0.00022 3.15080 A8 1.96941 0.00027 0.00150 0.00000 0.00150 1.97091 A9 1.95954 0.00026 0.00180 0.00000 0.00180 1.96133 A10 1.91654 -0.00014 -0.00156 0.00000 -0.00156 1.91498 A11 1.77564 -0.00077 0.00000 0.00000 0.00000 1.77564 A12 1.91965 0.00008 -0.00130 0.00000 -0.00130 1.91835 A13 1.91851 0.00028 -0.00042 0.00000 -0.00042 1.91808 A14 2.85801 0.00038 -0.01319 0.00000 -0.01300 2.84501 A15 1.52371 0.00015 0.01331 0.00000 0.01350 1.53721 A16 1.86654 -0.00061 0.00000 0.00000 0.00001 1.86655 D1 -2.05634 0.00043 0.00109 0.00000 0.00109 -2.05525 D2 1.11442 -0.00025 -0.02274 0.00000 -0.02273 1.09169 D3 2.04970 0.00021 0.00056 0.00000 0.00056 2.05025 D4 -1.06273 -0.00048 -0.02327 0.00000 -0.02327 -1.08599 D5 -0.00042 0.00020 0.00025 0.00000 0.00025 -0.00018 D6 -3.11284 -0.00049 -0.02358 0.00000 -0.02358 -3.13642 D7 0.00000 0.00037 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004684 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 0.026528 0.001800 NO RMS Displacement 0.007873 0.001200 NO Predicted change in Energy=-5.403012D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.191592 -0.026227 -2.980758 2 6 1.190976 -0.025826 -1.766459 3 6 1.195647 -0.025346 -0.403119 4 6 1.135703 -0.023432 0.817238 5 14 -1.733030 0.032441 1.645498 6 1 1.201949 -0.026781 -4.047163 7 1 -2.090433 1.256299 2.420942 8 1 -2.125820 -1.184015 2.415364 9 1 -2.427954 0.045291 0.329365 10 1 1.396848 -0.033534 1.851594 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.214299 0.000000 3 C 2.577642 1.363348 0.000000 4 C 3.798408 2.584290 1.221830 0.000000 5 Si 5.473490 4.493847 3.574537 2.986430 0.000000 6 H 1.066456 2.280730 3.644050 4.864854 6.404998 7 H 6.449412 5.472277 4.518434 3.823288 1.492273 8 H 6.439241 5.461702 4.507605 3.812938 1.492227 9 H 4.905419 4.182606 3.697567 3.597554 1.488386 10 H 4.836714 3.623913 2.263687 1.066859 3.137349 6 7 8 9 10 6 H 0.000000 7 H 7.370376 0.000000 8 H 7.360537 2.440577 0.000000 9 H 5.686421 2.440318 2.440056 0.000000 10 H 5.901979 3.761509 3.748417 4.117341 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 3.108310 -0.803940 0.000310 2 6 2.129341 -0.085510 -0.000034 3 6 1.033388 0.725419 -0.000556 4 6 0.014401 1.399609 -0.001236 5 14 -2.351863 -0.422357 -0.000215 6 1 3.973860 -1.426957 0.000619 7 1 -3.202748 -0.270745 -1.216721 8 1 -3.190494 -0.263638 1.223815 9 1 -1.702699 -1.761713 0.000661 10 1 -0.664483 2.222580 0.003726 ---------------------------------------------------------- Rotational constants (GHZ): 9.0382242 1.3281103 1.1741050 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 150.3447661402 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.349D-04 Initial guess read from the read-write file: of initial guess= 0.7608 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 16504854. 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) = -444.712288368 A.U. after 16 cycles Convg = 0.3366D-08 -V/T = 2.0058 S**2 = 0.7613 Annihilation of the first spin contaminant: S**2 before annihilation 0.7613, after 0.7501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183132 0.000006198 -0.000289988 2 6 0.000122262 0.000050570 0.000526543 3 6 -0.000353809 0.000008323 -0.001656900 4 6 0.000625560 -0.000184726 0.001435240 5 14 -0.000090686 0.000010795 0.000075036 6 1 -0.000021965 -0.000006401 0.000011186 7 1 -0.000018287 0.000009941 0.000009687 8 1 -0.000013065 -0.000014591 0.000017279 9 1 0.000375972 0.000001718 -0.000142161 10 1 -0.000442850 0.000118173 0.000014076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656900 RMS 0.000452991 Internal Forces: Max 0.001387463 RMS 0.000375592 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 3 2 4 Eigenvalues --- 0.01207 0.03975 0.04926 0.07399 0.13589 Eigenvalues --- 0.16000 0.16000 0.16024 0.16090 0.17203 Eigenvalues --- 0.17210 0.17414 0.23567 0.25170 0.25353 Eigenvalues --- 0.37644 0.37686 0.53031 0.97512 1.24356 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.09843590D-06. Quartic linear search produced a step of 0.00665. Iteration 1 RMS(Cart)= 0.00314845 RMS(Int)= 0.00001725 Iteration 2 RMS(Cart)= 0.00001559 RMS(Int)= 0.00000505 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000505 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000015 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 2.29469 0.00028 0.00000 -0.00009 -0.00009 2.29460 R2 2.57635 -0.00025 0.00001 0.00041 0.00042 2.57677 R3 2.30892 0.00139 -0.00001 0.00015 0.00013 2.30906 R4 5.64353 -0.00025 0.00000 0.00000 0.00000 5.64353 R5 2.01531 -0.00001 0.00000 -0.00002 -0.00002 2.01529 R6 2.81999 0.00002 0.00000 0.00000 0.00000 2.81999 R7 2.81990 0.00002 0.00000 0.00001 0.00001 2.81991 R8 2.81264 -0.00005 0.00000 -0.00018 -0.00018 2.81246 R9 2.01607 -0.00010 0.00000 -0.00035 -0.00035 2.01572 A1 3.14157 0.00004 0.00000 0.00007 0.00006 3.14164 A2 3.13766 0.00028 0.00000 -0.00007 -0.00008 3.13758 A3 3.14038 -0.00007 0.00000 0.00007 0.00007 3.14044 A4 3.19410 0.00023 0.00000 -0.00103 -0.00104 3.19306 A5 1.90092 -0.00048 0.00000 -0.00072 -0.00074 1.90019 A6 3.14178 0.00001 0.00000 0.00002 0.00002 3.14180 A7 3.15080 -0.00004 0.00000 -0.00039 -0.00039 3.15041 A8 1.97091 0.00014 0.00000 -0.00053 -0.00054 1.97037 A9 1.96133 0.00014 -0.00001 -0.00052 -0.00053 1.96080 A10 1.91498 0.00000 0.00000 0.00051 0.00052 1.91550 A11 1.77564 -0.00085 0.00000 0.00000 0.00000 1.77564 A12 1.91835 0.00025 0.00000 0.00018 0.00018 1.91853 A13 1.91808 0.00029 0.00000 0.00036 0.00036 1.91844 A14 2.84501 0.00068 0.00004 0.00905 0.00907 2.85408 A15 1.53721 -0.00020 -0.00004 -0.00823 -0.00829 1.52892 A16 1.86655 -0.00072 0.00000 0.00000 -0.00001 1.86654 D1 -2.05525 0.00017 0.00000 0.00011 0.00011 -2.05514 D2 1.09169 0.00005 0.00007 -0.00530 -0.00523 1.08646 D3 2.05025 -0.00006 0.00000 0.00026 0.00026 2.05051 D4 -1.08599 -0.00018 0.00007 -0.00515 -0.00508 -1.09107 D5 -0.00018 0.00003 0.00000 0.00008 0.00008 -0.00010 D6 -3.13642 -0.00008 0.00007 -0.00534 -0.00526 -3.14168 D7 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001390 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.014018 0.001800 NO RMS Displacement 0.003153 0.001200 NO Predicted change in Energy=-4.546807D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.192497 -0.023987 -2.981560 2 6 1.191604 -0.024095 -1.767312 3 6 1.196070 -0.024275 -0.403749 4 6 1.137209 -0.023034 0.816732 5 14 -1.731361 0.034248 1.645457 6 1 1.202687 -0.024111 -4.047956 7 1 -2.087126 1.258232 2.421456 8 1 -2.124009 -1.182507 2.414932 9 1 -2.426433 0.048188 0.329522 10 1 1.389995 -0.028031 1.853007 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.214249 0.000000 3 C 2.577814 1.363570 0.000000 4 C 3.798695 2.584617 1.221900 0.000000 5 Si 5.473722 4.493787 3.573868 2.986430 0.000000 6 H 1.066445 2.280671 3.644213 4.865129 6.405233 7 H 6.449232 5.471764 4.517299 3.822711 1.492274 8 H 6.439217 5.461353 4.506594 3.812370 1.492231 9 H 4.905622 4.182359 3.696683 3.597498 1.488289 10 H 4.838601 3.625753 2.265076 1.066673 3.128869 6 7 8 9 10 6 H 0.000000 7 H 7.370249 0.000000 8 H 7.360551 2.441027 0.000000 9 H 5.686656 2.440394 2.440288 0.000000 10 H 5.903936 3.750730 3.741229 4.109980 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 3.108853 -0.803182 0.000068 2 6 2.129507 -0.085351 -0.000026 3 6 1.032969 0.725160 -0.000182 4 6 0.014286 1.399938 -0.000461 5 14 -2.351615 -0.422498 -0.000214 6 1 3.974517 -1.426023 0.000181 7 1 -3.202025 -0.269983 -1.216940 8 1 -3.189909 -0.263755 1.224048 9 1 -1.702226 -1.761640 0.000059 10 1 -0.671447 2.216982 -0.000735 ---------------------------------------------------------- Rotational constants (GHZ): 9.0435031 1.3280710 1.1741692 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 150.3499063749 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.336D-04 Initial guess read from the read-write file: of initial guess= 0.7613 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 16504854. SCF Done: E(UB+HF-LYP) = -444.712294500 A.U. after 13 cycles Convg = 0.8061D-08 -V/T = 2.0058 S**2 = 0.7611 Annihilation of the first spin contaminant: S**2 before annihilation 0.7611, after 0.7501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198886 0.000002218 -0.000308878 2 6 0.000173267 -0.000005406 0.000718625 3 6 -0.000303283 0.000004453 -0.001258034 4 6 0.000449917 0.000000942 0.000855056 5 14 -0.000179881 -0.000000017 0.000093294 6 1 -0.000018822 0.000000772 0.000002910 7 1 -0.000042079 -0.000000747 0.000020883 8 1 -0.000040726 0.000002573 0.000020502 9 1 0.000342299 -0.000002804 -0.000155402 10 1 -0.000181807 -0.000001983 0.000011045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001258034 RMS 0.000342046 Internal Forces: Max 0.000828870 RMS 0.000296582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 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 4 5 Trust test= 1.35D+00 RLast= 1.53D-02 DXMaxT set to 1.50D-01 Eigenvalues --- 0.01263 0.02821 0.04975 0.07401 0.13591 Eigenvalues --- 0.16000 0.16000 0.16022 0.16209 0.17203 Eigenvalues --- 0.17210 0.17408 0.23588 0.25221 0.25511 Eigenvalues --- 0.37643 0.37686 0.54456 0.97865 1.15706 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.48274116D-06. Quartic linear search produced a step of 0.56098. Iteration 1 RMS(Cart)= 0.00181915 RMS(Int)= 0.00000613 Iteration 2 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000292 Iteration 1 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000095 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 2.29460 0.00030 -0.00005 0.00025 0.00020 2.29479 R2 2.57677 -0.00042 0.00024 -0.00079 -0.00055 2.57622 R3 2.30906 0.00083 0.00007 0.00029 0.00037 2.30942 R4 5.64353 -0.00008 0.00000 0.00000 0.00000 5.64353 R5 2.01529 0.00000 -0.00001 0.00001 -0.00001 2.01528 R6 2.81999 0.00002 0.00000 0.00009 0.00009 2.82008 R7 2.81991 0.00002 0.00000 0.00008 0.00009 2.82000 R8 2.81246 -0.00002 -0.00010 -0.00001 -0.00012 2.81234 R9 2.01572 -0.00003 -0.00020 0.00000 -0.00020 2.01552 A1 3.14164 -0.00001 0.00004 -0.00005 -0.00001 3.14162 A2 3.13758 0.00031 -0.00004 0.00057 0.00052 3.13810 A3 3.14044 0.00000 0.00004 -0.00001 0.00003 3.14047 A4 3.19306 0.00018 -0.00058 -0.00084 -0.00143 3.19163 A5 1.90019 -0.00045 -0.00041 -0.00039 -0.00081 1.89938 A6 3.14180 0.00000 0.00001 -0.00001 0.00000 3.14179 A7 3.15041 -0.00003 -0.00022 -0.00021 -0.00043 3.14999 A8 1.97037 0.00018 -0.00030 0.00049 0.00019 1.97056 A9 1.96080 0.00018 -0.00030 0.00042 0.00012 1.96093 A10 1.91550 -0.00005 0.00029 -0.00045 -0.00016 1.91534 A11 1.77564 -0.00082 0.00000 0.00000 0.00000 1.77564 A12 1.91853 0.00024 0.00010 -0.00017 -0.00007 1.91846 A13 1.91844 0.00024 0.00020 -0.00028 -0.00008 1.91837 A14 2.85408 0.00041 0.00509 0.00134 0.00642 2.86050 A15 1.52892 0.00004 -0.00465 -0.00095 -0.00561 1.52330 A16 1.86654 -0.00067 0.00000 0.00000 0.00000 1.86654 D1 -2.05514 0.00011 0.00006 -0.00006 0.00000 -2.05514 D2 1.08646 0.00011 -0.00293 0.00225 -0.00069 1.08578 D3 2.05051 -0.00011 0.00015 -0.00018 -0.00003 2.05048 D4 -1.09107 -0.00011 -0.00285 0.00213 -0.00072 -1.09179 D5 -0.00010 0.00000 0.00004 -0.00004 0.00000 -0.00010 D6 -3.14168 0.00000 -0.00295 0.00227 -0.00068 -3.14236 D7 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000831 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.009049 0.001800 NO RMS Displacement 0.001820 0.001200 NO Predicted change in Energy=-1.669189D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.192343 -0.023503 -2.981733 2 6 1.191509 -0.023685 -1.767380 3 6 1.195331 -0.023930 -0.404109 4 6 1.137624 -0.022783 0.816622 5 14 -1.730819 0.034697 1.645774 6 1 1.202026 -0.023558 -4.048130 7 1 -2.086636 1.258609 2.421954 8 1 -2.123653 -1.182067 2.415227 9 1 -2.426055 0.048780 0.329995 10 1 1.384733 -0.027024 1.854161 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.214353 0.000000 3 C 2.577626 1.363277 0.000000 4 C 3.798749 2.584564 1.222094 0.000000 5 Si 5.473762 4.493665 3.573207 2.986430 0.000000 6 H 1.066441 2.280774 3.644027 4.865178 6.405116 7 H 6.449445 5.471839 4.516950 3.822945 1.492321 8 H 6.439353 5.461350 4.506172 3.812532 1.492277 9 H 4.905667 4.182224 3.695758 3.597462 1.488228 10 H 4.839720 3.626693 2.266200 1.066568 3.123124 6 7 8 9 10 6 H 0.000000 7 H 7.370294 0.000000 8 H 7.360521 2.440966 0.000000 9 H 5.686491 2.440324 2.440210 0.000000 10 H 5.905119 3.745082 3.735999 4.104989 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 3.109147 -0.802681 0.000032 2 6 2.129580 -0.084976 -0.000019 3 6 1.032700 0.724579 -0.000131 4 6 0.014337 1.400191 -0.000367 5 14 -2.351394 -0.422466 -0.000218 6 1 3.974662 -1.425723 0.000112 7 1 -3.202025 -0.270149 -1.216872 8 1 -3.189813 -0.264026 1.224055 9 1 -1.701908 -1.761492 -0.000020 10 1 -0.675979 2.213229 -0.001319 ---------------------------------------------------------- Rotational constants (GHZ): 9.0485326 1.3280885 1.1742668 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 150.3564995033 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.323D-04 Initial guess read from the read-write file: of initial guess= 0.7611 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 16504854. SCF Done: E(UB+HF-LYP) = -444.712296398 A.U. after 13 cycles Convg = 0.4056D-08 -V/T = 2.0058 S**2 = 0.7610 Annihilation of the first spin contaminant: S**2 before annihilation 0.7610, after 0.7501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198132 0.000001200 -0.000093855 2 6 0.000129910 -0.000010669 0.000229754 3 6 -0.000192358 0.000001589 -0.000347862 4 6 0.000298769 0.000027077 0.000227927 5 14 -0.000288828 -0.000000314 0.000135066 6 1 -0.000005396 0.000001351 -0.000000316 7 1 -0.000037590 -0.000005314 0.000015394 8 1 -0.000035861 0.000007595 0.000015129 9 1 0.000331734 -0.000002233 -0.000176055 10 1 -0.000002249 -0.000020283 -0.000005183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347862 RMS 0.000148800 Internal Forces: Max 0.000819011 RMS 0.000234845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 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 4 5 6 Trust test= 1.14D+00 RLast= 8.83D-03 DXMaxT set to 1.50D-01 Eigenvalues --- 0.01309 0.02764 0.05024 0.07397 0.13593 Eigenvalues --- 0.15886 0.16000 0.16008 0.16048 0.17196 Eigenvalues --- 0.17203 0.17413 0.23345 0.24674 0.25470 Eigenvalues --- 0.37648 0.37687 0.52029 0.97572 1.04796 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.88648383D-07. Quartic linear search produced a step of 0.20656. Iteration 1 RMS(Cart)= 0.00031690 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000051 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 2.29479 0.00009 0.00004 0.00006 0.00010 2.29489 R2 2.57622 -0.00014 -0.00011 -0.00017 -0.00028 2.57593 R3 2.30942 0.00020 0.00008 0.00012 0.00020 2.30962 R4 5.64353 0.00003 0.00000 0.00000 0.00000 5.64353 R5 2.01528 0.00000 0.00000 0.00000 0.00000 2.01528 R6 2.82008 0.00001 0.00002 0.00006 0.00008 2.82015 R7 2.82000 0.00001 0.00002 0.00006 0.00008 2.82007 R8 2.81234 0.00000 -0.00002 0.00003 0.00001 2.81235 R9 2.01552 -0.00001 -0.00004 0.00001 -0.00004 2.01549 A1 3.14162 -0.00001 0.00000 -0.00001 -0.00001 3.14161 A2 3.13810 0.00026 0.00011 0.00032 0.00042 3.13853 A3 3.14047 0.00001 0.00001 0.00000 0.00000 3.14048 A4 3.19163 0.00021 -0.00029 -0.00051 -0.00080 3.19083 A5 1.89938 -0.00042 -0.00017 -0.00024 -0.00041 1.89897 A6 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 A7 3.14999 -0.00001 -0.00009 0.00000 -0.00009 3.14990 A8 1.97056 0.00018 0.00004 0.00040 0.00044 1.97100 A9 1.96093 0.00017 0.00003 0.00036 0.00038 1.96131 A10 1.91534 -0.00004 -0.00003 -0.00035 -0.00039 1.91496 A11 1.77564 -0.00082 0.00000 0.00000 0.00000 1.77564 A12 1.91846 0.00024 -0.00001 -0.00020 -0.00022 1.91824 A13 1.91837 0.00024 -0.00002 -0.00020 -0.00021 1.91816 A14 2.86050 0.00021 0.00133 -0.00034 0.00099 2.86149 A15 1.52330 0.00021 -0.00116 0.00058 -0.00058 1.52272 A16 1.86654 -0.00065 0.00000 0.00000 0.00000 1.86654 D1 -2.05514 0.00010 0.00000 0.00004 0.00004 -2.05510 D2 1.08578 0.00012 -0.00014 0.00074 0.00059 1.08637 D3 2.05048 -0.00012 -0.00001 -0.00008 -0.00009 2.05039 D4 -1.09179 -0.00010 -0.00015 0.00061 0.00046 -1.09132 D5 -0.00010 -0.00001 0.00000 -0.00001 -0.00001 -0.00011 D6 -3.14236 0.00001 -0.00014 0.00068 0.00054 -3.14182 D7 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.000691 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-2.027674D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.2144 -DE/DX = 0.0001 ! ! R2 R(3,2) 1.3633 -DE/DX = -0.0001 ! ! R3 R(4,3) 1.2221 -DE/DX = 0.0002 ! ! R4 R(5,4) 2.9864 -DE/DX = 0. ! ! R5 R(6,1) 1.0664 -DE/DX = 0. ! ! R6 R(7,5) 1.4923 -DE/DX = 0. ! ! R7 R(8,5) 1.4923 -DE/DX = 0. ! ! R8 R(9,5) 1.4882 -DE/DX = 0. ! ! R9 R(10,4) 1.0666 -DE/DX = 0. ! ! A1 L(1,2,3) 180.0017 -DE/DX = 0. ! ! A2 L(1,2,3) 179.8 -DE/DX = 0.0003 ! ! A3 L(2,3,4) 179.9359 -DE/DX = 0. ! ! A4 L(2,3,4) 182.8671 -DE/DX = 0.0002 ! ! A5 A(3,4,5) 108.8264 -DE/DX = -0.0004 ! ! A6 L(2,1,6) 180.0115 -DE/DX = 0. ! ! A7 L(2,1,6) 180.4809 -DE/DX = 0. ! ! A8 A(4,5,7) 112.9049 -DE/DX = 0.0002 ! ! A9 A(4,5,8) 112.3528 -DE/DX = 0.0002 ! ! A10 A(7,5,8) 109.7411 -DE/DX = 0. ! ! A11 A(4,5,9) 101.7367 -DE/DX = -0.0008 ! ! A12 A(7,5,9) 109.9196 -DE/DX = 0.0002 ! ! A13 A(8,5,9) 109.9143 -DE/DX = 0.0002 ! ! A14 A(3,4,10) 163.8946 -DE/DX = 0.0002 ! ! A15 A(5,4,10) 87.2789 -DE/DX = 0.0002 ! ! A16 A(1,4,5) 106.9448 -DE/DX = -0.0006 ! ! D1 D(7,5,4,3) -117.7509 -DE/DX = 0.0001 ! ! D2 D(7,5,4,10) 62.2104 -DE/DX = 0.0001 ! ! D3 D(8,5,4,3) 117.4839 -DE/DX = -0.0001 ! ! D4 D(8,5,4,10) -62.5548 -DE/DX = -0.0001 ! ! D5 D(9,5,4,3) -0.0055 -DE/DX = 0. ! ! D6 D(9,5,4,10) -180.0442 -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 1.191882 -0.023435 -2.981603 2 6 1.191049 -0.023617 -1.767251 3 6 1.194871 -0.023863 -0.403979 4 6 1.137164 -0.022715 0.816751 5 14 -1.731279 0.034765 1.645903 6 1 1.201566 -0.023490 -4.048001 7 1 -2.087096 1.258676 2.422083 8 1 -2.124113 -1.181999 2.415357 9 1 -2.426515 0.048847 0.330124 10 1 1.384273 -0.026956 1.854290 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.214353 0.000000 3 C 2.577626 1.363277 0.000000 4 C 3.798749 2.584564 1.222094 0.000000 5 Si 5.473762 4.493665 3.573207 2.986430 0.000000 6 H 1.066441 2.280774 3.644027 4.865178 6.405116 7 H 6.449445 5.471839 4.516950 3.822945 1.492321 8 H 6.439353 5.461350 4.506172 3.812532 1.492277 9 H 4.905667 4.182224 3.695758 3.597462 1.488228 10 H 4.839720 3.626693 2.266200 1.066568 3.123124 6 7 8 9 10 6 H 0.000000 7 H 7.370294 0.000000 8 H 7.360521 2.440966 0.000000 9 H 5.686491 2.440324 2.440210 0.000000 10 H 5.905119 3.745082 3.735999 4.104989 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 3.109147 -0.802681 0.000032 2 6 2.129580 -0.084976 -0.000019 3 6 1.032700 0.724579 -0.000131 4 6 0.014337 1.400191 -0.000367 5 14 -2.351394 -0.422466 -0.000218 6 1 3.974662 -1.425723 0.000112 7 1 -3.202025 -0.270149 -1.216872 8 1 -3.189813 -0.264026 1.224055 9 1 -1.701908 -1.761492 -0.000020 10 1 -0.675979 2.213229 -0.001319 ---------------------------------------------------------- Rotational constants (GHZ): 9.0485326 1.3280885 1.1742668 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 150.3564995033 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -66.12733 -10.22431 -10.21893 -10.21782 -10.21451 Alpha occ. eigenvalues -- -5.28053 -3.64233 -3.63725 -3.63716 -0.80661 Alpha occ. eigenvalues -- -0.74854 -0.63637 -0.54334 -0.53116 -0.51604 Alpha occ. eigenvalues -- -0.36335 -0.35728 -0.35018 -0.34857 -0.27765 Alpha occ. eigenvalues -- -0.26335 -0.19375 Alpha virt. eigenvalues -- -0.02967 -0.02759 0.04949 0.05847 0.09430 Alpha virt. eigenvalues -- 0.10643 0.11736 0.15781 0.15906 0.19147 Alpha virt. eigenvalues -- 0.23555 0.23677 0.26882 0.28705 0.40623 Alpha virt. eigenvalues -- 0.42390 0.45165 0.50238 0.51845 0.54854 Alpha virt. eigenvalues -- 0.54916 0.58559 0.59007 0.63885 0.66536 Alpha virt. eigenvalues -- 0.67631 0.68078 0.72007 0.73815 0.76892 Alpha virt. eigenvalues -- 0.78323 0.83937 0.93476 1.00957 1.02538 Alpha virt. eigenvalues -- 1.07328 1.12902 1.13250 1.19206 1.21446 Alpha virt. eigenvalues -- 1.32923 1.44851 1.45880 1.47196 1.55801 Alpha virt. eigenvalues -- 1.57361 1.58300 1.72193 1.75182 1.80083 Alpha virt. eigenvalues -- 1.84065 1.84721 2.00711 2.00798 2.23784 Alpha virt. eigenvalues -- 2.28056 2.34844 2.58284 2.89477 2.98807 Alpha virt. eigenvalues -- 2.99180 3.10070 3.55177 4.06302 4.19550 Alpha virt. eigenvalues -- 4.29845 5.28433 Beta occ. eigenvalues -- -66.12410 -10.22175 -10.21981 -10.21894 -10.21289 Beta occ. eigenvalues -- -5.27654 -3.63486 -3.63475 -3.63280 -0.80353 Beta occ. eigenvalues -- -0.74675 -0.63443 -0.54070 -0.51699 -0.51121 Beta occ. eigenvalues -- -0.35587 -0.35559 -0.34383 -0.34273 -0.26788 Beta occ. eigenvalues -- -0.26300 Beta virt. eigenvalues -- -0.09701 -0.02889 -0.01907 0.06055 0.07094 Beta virt. eigenvalues -- 0.10463 0.11058 0.12068 0.16015 0.16560 Beta virt. eigenvalues -- 0.19949 0.24259 0.24363 0.27175 0.30894 Beta virt. eigenvalues -- 0.40716 0.42531 0.45459 0.50314 0.52724 Beta virt. eigenvalues -- 0.55360 0.56593 0.60857 0.61458 0.65350 Beta virt. eigenvalues -- 0.67059 0.68269 0.68800 0.72392 0.74044 Beta virt. eigenvalues -- 0.77959 0.78390 0.84245 0.93629 1.01199 Beta virt. eigenvalues -- 1.03075 1.07547 1.13540 1.14117 1.19433 Beta virt. eigenvalues -- 1.21564 1.32976 1.45196 1.46232 1.47477 Beta virt. eigenvalues -- 1.55988 1.57573 1.58545 1.72330 1.75204 Beta virt. eigenvalues -- 1.80362 1.84266 1.84908 2.01054 2.01121 Beta virt. eigenvalues -- 2.23944 2.28100 2.35035 2.58373 2.90745 Beta virt. eigenvalues -- 2.98884 2.99504 3.10259 3.55329 4.06522 Beta virt. eigenvalues -- 4.19567 4.29991 5.28667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.624763 0.678858 -0.741190 -0.044008 0.001268 0.331016 2 C 0.678858 5.828689 -0.603812 -0.643000 0.010013 0.039082 3 C -0.741190 -0.603812 6.053689 0.781939 0.023248 0.003643 4 C -0.044008 -0.643000 0.781939 6.304493 0.009519 -0.000006 5 Si 0.001268 0.010013 0.023248 0.009519 12.763952 0.000009 6 H 0.331016 0.039082 0.003643 -0.000006 0.000009 0.396542 7 H 0.000000 -0.000014 -0.000228 -0.000655 0.356943 0.000000 8 H 0.000000 -0.000014 -0.000236 -0.000687 0.357126 0.000000 9 H -0.000030 -0.000243 -0.000313 -0.001660 0.367870 0.000000 10 H 0.000007 0.003415 0.017516 0.338783 -0.026051 0.000000 7 8 9 10 1 C 0.000000 0.000000 -0.000030 0.000007 2 C -0.000014 -0.000014 -0.000243 0.003415 3 C -0.000228 -0.000236 -0.000313 0.017516 4 C -0.000655 -0.000687 -0.001660 0.338783 5 Si 0.356943 0.357126 0.367870 -0.026051 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.728381 -0.015141 -0.014918 0.000259 8 H -0.015141 0.728185 -0.014913 0.000262 9 H -0.014918 -0.014913 0.712724 0.000076 10 H 0.000259 0.000262 0.000076 0.431116 Total atomic charges: 1 1 C -0.850684 2 C 0.687026 3 C 0.465744 4 C -0.744717 5 Si 0.136103 6 H 0.229715 7 H -0.054627 8 H -0.054583 9 H -0.048593 10 H 0.234615 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.620969 2 C 0.687026 3 C 0.465744 4 C -0.510102 5 Si -0.021700 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 0.158393 -0.014142 -0.011333 -0.000291 0.000919 0.001198 2 C -0.014142 -0.080240 0.002680 0.005305 0.004506 -0.001903 3 C -0.011333 0.002680 0.223432 0.006524 -0.007150 -0.000204 4 C -0.000291 0.005305 0.006524 -0.119378 -0.036039 -0.000004 5 Si 0.000919 0.004506 -0.007150 -0.036039 0.961718 0.000003 6 H 0.001198 -0.001903 -0.000204 -0.000004 0.000003 -0.004435 7 H 0.000000 -0.000005 0.000058 0.000143 -0.019447 0.000000 8 H 0.000000 -0.000005 0.000060 0.000149 -0.019231 0.000000 9 H -0.000040 -0.000181 0.000347 0.000837 -0.010094 0.000000 10 H -0.000013 -0.000464 -0.006078 0.011970 -0.021531 0.000000 7 8 9 10 1 C 0.000000 0.000000 -0.000040 -0.000013 2 C -0.000005 -0.000005 -0.000181 -0.000464 3 C 0.000058 0.000060 0.000347 -0.006078 4 C 0.000143 0.000149 0.000837 0.011970 5 Si -0.019447 -0.019231 -0.010094 -0.021531 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.022301 0.003748 0.002623 0.000210 8 H 0.003748 0.021902 0.002614 0.000213 9 H 0.002623 0.002614 0.001933 0.000078 10 H 0.000210 0.000213 0.000078 0.022311 Total atomic spin densities: 1 1 C 0.134691 2 C -0.084449 3 C 0.208338 4 C -0.130783 5 Si 0.853656 6 H -0.005344 7 H 0.009631 8 H 0.009450 9 H -0.001885 10 H 0.006695 Sum of Mulliken spin densities= 1.00000 Fermi contact analysis (atomic units). 1 1 C 0.012318 2 C -0.015982 3 C 0.019045 4 C -0.001288 5 Si 0.550551 6 H -0.002283 7 H 0.007616 8 H 0.007540 9 H 0.002932 10 H 0.007491 Electronic spatial extent (au): = 947.8062 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.8698 Y= 0.3526 Z= -0.0018 Tot= 0.9386 Quadrupole moment (Debye-Ang): XX= -33.1329 YY= -34.5147 ZZ= -39.6497 XY= -6.1191 XZ= 0.0037 YZ= -0.0014 Octapole moment (Debye-Ang**2): XXX= 48.6437 YYY= 8.2652 ZZZ= -0.0101 XYY= 4.7159 XXY= -15.1666 XXZ= 0.0019 XZZ= 2.0044 YZZ= -0.0562 YYZ= -0.0085 XYZ= -0.0008 Hexadecapole moment (Debye-Ang**3): XXXX= -1012.7857 YYYY= -184.6939 ZZZZ= -65.7918 XXXY= -95.0101 XXXZ= -0.0301 YYYX= -29.7029 YYYZ= -0.0157 ZZZX= 0.0259 ZZZY= 0.0090 XXYY= -196.6657 XXZZ= -213.8216 YYZZ= -46.7079 XXYZ= -0.0089 YYXZ= 0.0086 ZZXY= -1.6292 N-N= 1.503564995033D+02 E-N=-1.348679752301D+03 KE= 4.421508357889D+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=1.21435301 R3=1.36327676 R4=1.22209446 R5=2.98643 R6=1.0664411 R7=1.49232062 R8=1.49227746 R9=1.48822825 R10=1.06656822 A3=179.80003106 A4=177.13216101 A5=108.82640585 A6=179.51891762 A7=112.9048504 A8=112.35276285 A9=101.73670122 A10=163.89460917 D4=179.21430502 D5=0.13290367 D6=0.87729341 D7=-117.75090849 D8=-124.76520827 D9=117.74543801 D10=-179.86070427 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,1.1918823796,-0.0234353216,-2.9816034112\C,1.1910488217 ,-0.0236172275,-1.7672507013\C,1.194870851,-0.0238625609,-0.4039793188 \C,1.1371640547,-0.0227154504,0.8167513953\Si,-1.731279466,0.034764686 6,1.6459027406\H,1.2015660481,-0.0234900492,-4.0480005469\H,-2.0870957 577,1.2586762853,2.422083139\H,-2.1241126976,-1.1819993752,2.415356637 3\H,-2.4265148922,0.048847183,0.3301243754\H,1.3842731823,-0.026956293 5,1.8542902423\\Version=SGI-G94RevD.1\HF=-444.7122964\S2=0.761\S2-1=0. \S2A=0.75\RMSD=4.056e-09\RMSF=1.488e-04\Dipole=0.3142448,-0.0055946,-0 .1938394\PG=C01 [X(C4H5Si1)]\\@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 54 minutes 35.5 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94