Entering Link 1 = C:\G09W\l1.exe PID= 316. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 01-Nov-2010 ****************************************** %chk=F:\Computational Lab\Module 2\Si-C-SiInput.chk ------------------------------------------------- # opt=maxcycle=50 b3lyp/lanl2dz geom=connectivity ------------------------------------------------- 1/6=50,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si -7.36708 1.1509 1.20025 C -6.72041 2.06541 2.78425 Si -7.36998 1.15295 4.36826 Cl -4.96041 2.0626 2.78586 Cl -7.30442 3.72569 2.78265 Cl -6.64954 2.17087 6.13189 Cl -6.65365 -0.88482 4.36997 Cl -9.52997 1.15684 4.36654 Cl -9.52708 1.15092 1.20025 Cl -6.64711 -0.88558 1.20025 Cl -6.64707 2.16912 -0.56338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.94 estimate D2E/DX2 ! ! R2 R(1,9) 2.16 estimate D2E/DX2 ! ! R3 R(1,10) 2.16 estimate D2E/DX2 ! ! R4 R(1,11) 2.16 estimate D2E/DX2 ! ! R5 R(2,3) 1.94 estimate D2E/DX2 ! ! R6 R(2,4) 1.76 estimate D2E/DX2 ! ! R7 R(2,5) 1.76 estimate D2E/DX2 ! ! R8 R(3,6) 2.16 estimate D2E/DX2 ! ! R9 R(3,7) 2.16 estimate D2E/DX2 ! ! R10 R(3,8) 2.16 estimate D2E/DX2 ! ! A1 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.4713 estimate D2E/DX2 ! ! A4 A(9,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(9,1,11) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,11) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4713 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,7) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,8) 109.4713 estimate D2E/DX2 ! ! A16 A(6,3,7) 109.4712 estimate D2E/DX2 ! ! A17 A(6,3,8) 109.4712 estimate D2E/DX2 ! ! A18 A(7,3,8) 109.4712 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 59.8889 estimate D2E/DX2 ! ! D2 D(9,1,2,4) 179.8889 estimate D2E/DX2 ! ! D3 D(9,1,2,5) -60.1111 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.1111 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 59.8889 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 179.8889 estimate D2E/DX2 ! ! D7 D(11,1,2,3) 179.8889 estimate D2E/DX2 ! ! D8 D(11,1,2,4) -60.1111 estimate D2E/DX2 ! ! D9 D(11,1,2,5) 59.8889 estimate D2E/DX2 ! ! D10 D(1,2,3,6) 179.9854 estimate D2E/DX2 ! ! D11 D(1,2,3,7) 59.9854 estimate D2E/DX2 ! ! D12 D(1,2,3,8) -60.0146 estimate D2E/DX2 ! ! D13 D(4,2,3,6) 59.9854 estimate D2E/DX2 ! ! D14 D(4,2,3,7) -60.0146 estimate D2E/DX2 ! ! D15 D(4,2,3,8) 179.9854 estimate D2E/DX2 ! ! D16 D(5,2,3,6) -60.0146 estimate D2E/DX2 ! ! D17 D(5,2,3,7) 179.9854 estimate D2E/DX2 ! ! D18 D(5,2,3,8) 59.9854 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -7.367085 1.150896 1.200250 2 6 0 -6.720407 2.065412 2.784254 3 14 0 -7.369979 1.152946 4.368256 4 17 0 -4.960410 2.062604 2.785864 5 17 0 -7.304425 3.725689 2.782646 6 17 0 -6.649544 2.170872 6.131888 7 17 0 -6.653653 -0.884816 4.369970 8 17 0 -9.529975 1.156840 4.366540 9 17 0 -9.527085 1.150922 1.200250 10 17 0 -6.647109 -0.885581 1.200250 11 17 0 -6.647072 2.169120 -0.563383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.940000 0.000000 3 Si 3.168007 1.940000 0.000000 4 Cl 3.022824 1.760000 3.022824 0.000000 5 Cl 3.022824 1.760000 3.022824 2.874068 0.000000 6 Cl 5.086872 3.350044 2.160000 3.749770 3.750166 7 Cl 3.834088 3.350045 2.160000 3.750167 4.919336 8 Cl 3.834517 3.350045 2.160000 4.919336 3.749771 9 Cl 2.160000 3.350045 3.832671 4.919335 3.751482 10 Cl 2.160000 3.350044 3.835934 3.748456 4.919334 11 Cl 2.160000 3.350045 5.086871 3.751483 3.748457 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.527265 0.000000 8 Cl 3.527265 3.527265 0.000000 9 Cl 5.800137 4.737929 3.166297 0.000000 10 Cl 5.801979 3.169727 4.744237 3.527265 0.000000 11 Cl 6.695271 5.802115 5.799998 3.527265 3.527265 11 11 Cl 0.000000 Stoichiometry CCl8Si2 Framework group C1[X(CCl8Si2)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 1.584004 -0.217355 0.000000 2 6 0 0.000000 0.902704 0.000000 3 14 0 -1.584004 -0.217355 0.000000 4 17 0 0.000000 1.918841 1.437033 5 17 0 0.000000 1.918839 -1.437035 6 17 0 -3.347635 1.029722 0.000517 7 17 0 -1.583745 -1.464797 1.763375 8 17 0 -1.584264 -1.464067 -1.763890 9 17 0 1.582030 -1.467224 -1.761654 10 17 0 1.585980 -1.461637 1.765605 11 17 0 3.347634 1.029718 -0.003950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4130427 0.2724985 0.2633314 Standard basis: LANL2DZ (5D, 7F) There are 89 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 89 basis functions, 145 primitive gaussians, 89 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 341.4662679894 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2898 LenC2= 1036 LenP2D= 2631. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=9058511. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -165.573214982 A.U. after 14 cycles Convg = 0.4089D-08 -V/T = 2.9161 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.36339 -0.99026 -0.89785 -0.89395 -0.89201 Alpha occ. eigenvalues -- -0.86598 -0.86204 -0.85830 -0.85710 -0.71616 Alpha occ. eigenvalues -- -0.60487 -0.57131 -0.52008 -0.50788 -0.50087 Alpha occ. eigenvalues -- -0.46085 -0.45616 -0.45518 -0.44667 -0.40841 Alpha occ. eigenvalues -- -0.40025 -0.39000 -0.38524 -0.38167 -0.38074 Alpha occ. eigenvalues -- -0.37759 -0.37347 -0.37029 -0.36993 -0.36514 Alpha occ. eigenvalues -- -0.35655 -0.35610 -0.35454 -0.34124 -0.33392 Alpha virt. eigenvalues -- -0.12018 -0.10597 -0.09253 -0.08067 -0.03440 Alpha virt. eigenvalues -- -0.03294 -0.00693 0.01809 0.02415 0.02711 Alpha virt. eigenvalues -- 0.26002 0.26540 0.26561 0.29822 0.30368 Alpha virt. eigenvalues -- 0.30913 0.31452 0.34448 0.37983 0.61468 Alpha virt. eigenvalues -- 0.61544 0.63189 0.63842 0.65843 0.66461 Alpha virt. eigenvalues -- 0.66594 0.68142 0.68809 0.69300 0.69448 Alpha virt. eigenvalues -- 0.70080 0.70180 0.70651 0.73142 0.73166 Alpha virt. eigenvalues -- 0.73487 0.76599 0.77377 0.79379 0.79483 Alpha virt. eigenvalues -- 0.79760 0.86513 0.90788 1.04622 4.45370 Alpha virt. eigenvalues -- 6.37331 6.59779 6.69433 7.61965 8.22106 Alpha virt. eigenvalues -- 8.57658 9.58226 13.55319 14.64757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.737854 -0.135816 -0.145104 -0.051714 -0.051695 0.000152 2 C -0.135816 7.306593 -0.135816 0.075909 0.075920 -0.044662 3 Si -0.145104 -0.135816 2.737854 -0.051699 -0.051710 0.259728 4 Cl -0.051714 0.075909 -0.051699 6.988687 -0.102060 -0.000689 5 Cl -0.051695 0.075920 -0.051710 -0.102060 6.988649 -0.000687 6 Cl 0.000152 -0.044662 0.259728 -0.000689 -0.000687 7.050874 7 Cl -0.005452 -0.034661 0.240291 -0.000469 0.000615 -0.031107 8 Cl -0.005516 -0.034656 0.240346 0.000615 -0.000473 -0.031107 9 Cl 0.240295 -0.034651 -0.005472 0.000615 -0.000459 -0.000007 10 Cl 0.240342 -0.034667 -0.005496 -0.000483 0.000615 -0.000007 11 Cl 0.259728 -0.044662 0.000152 -0.000678 -0.000698 -0.000001 7 8 9 10 11 1 Si -0.005452 -0.005516 0.240295 0.240342 0.259728 2 C -0.034661 -0.034656 -0.034651 -0.034667 -0.044662 3 Si 0.240291 0.240346 -0.005472 -0.005496 0.000152 4 Cl -0.000469 0.000615 0.000615 -0.000483 -0.000678 5 Cl 0.000615 -0.000473 -0.000459 0.000615 -0.000698 6 Cl -0.031107 -0.031107 -0.000007 -0.000007 -0.000001 7 Cl 7.077699 -0.030599 -0.000176 -0.027617 -0.000007 8 Cl -0.030599 7.078011 -0.027961 -0.000170 -0.000007 9 Cl -0.000176 -0.027961 7.078020 -0.030599 -0.031107 10 Cl -0.027617 -0.000170 -0.030599 7.077690 -0.031107 11 Cl -0.000007 -0.000007 -0.031107 -0.031107 7.050874 Mulliken atomic charges: 1 1 Si 0.916926 2 C -0.958831 3 Si 0.916926 4 Cl 0.141966 5 Cl 0.141983 6 Cl -0.202488 7 Cl -0.188516 8 Cl -0.188482 9 Cl -0.188498 10 Cl -0.188500 11 Cl -0.202488 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.916926 2 C -0.958831 3 Si 0.916926 4 Cl 0.141966 5 Cl 0.141983 6 Cl -0.202488 7 Cl -0.188516 8 Cl -0.188482 9 Cl -0.188498 10 Cl -0.188500 11 Cl -0.202488 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2063.0602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.9597 Z= -0.0003 Tot= 0.9597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -135.5547 YY= -130.9927 ZZ= -131.0955 XY= 0.0000 XZ= -0.0009 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0071 YY= 1.5550 ZZ= 1.4521 XY= 0.0000 XZ= -0.0009 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 7.4067 ZZZ= -0.0129 XYY= 0.0000 XXY= -4.0550 XXZ= 0.0109 XZZ= 0.0000 YZZ= 10.6525 YYZ= 0.0063 XYZ= 0.0075 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2964.2753 YYYY= -1471.8088 ZZZZ= -1312.8947 XXXY= 0.0001 XXXZ= 0.0078 YYYX= 0.0001 YYYZ= 0.0026 ZZZX= -0.0251 ZZZY= 0.0007 XXYY= -738.4532 XXZZ= -720.5360 YYZZ= -453.6752 XXYZ= 0.0020 YYXZ= 0.0163 ZZXY= 0.0000 N-N= 3.414662679894D+02 E-N=-1.025151465729D+03 KE= 8.641171707779D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2898 LenC2= 1036 LenP2D= 2631. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000221334 0.000277891 -0.011221402 2 6 -0.032241406 -0.045447656 -0.000000084 3 14 0.000186046 0.000302997 0.011221413 4 17 0.048476094 -0.004311244 0.000043994 5 17 -0.020094961 0.044324593 -0.000043883 6 17 -0.001381605 -0.001955429 -0.004295930 7 17 -0.001704129 0.004489779 0.009882573 8 17 0.004789193 -0.000091176 0.010014009 9 17 0.004804897 -0.000113693 -0.010006011 10 17 -0.001678221 0.004482431 -0.009890613 11 17 -0.001377243 -0.001958493 0.004295935 ------------------------------------------------------------------- Cartesian Forces: Max 0.048476094 RMS 0.016171777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082055359 RMS 0.020474193 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00239 0.00239 0.05898 0.07069 0.08851 Eigenvalues --- 0.08851 0.08851 0.08851 0.11891 0.17593 Eigenvalues --- 0.17593 0.18247 0.21232 0.21232 0.21232 Eigenvalues --- 0.21232 0.21232 0.21232 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.29539 0.29539 RFO step: Lambda=-6.47302446D-02 EMin= 2.38596064D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.678 Iteration 1 RMS(Cart)= 0.23642288 RMS(Int)= 0.01226695 Iteration 2 RMS(Cart)= 0.01587957 RMS(Int)= 0.00120950 Iteration 3 RMS(Cart)= 0.00013388 RMS(Int)= 0.00120794 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00120794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66607 0.01998 0.00000 0.05626 0.05626 3.72233 R2 4.08181 -0.00480 0.00000 -0.01175 -0.01175 4.07005 R3 4.08181 -0.00479 0.00000 -0.01171 -0.01171 4.07010 R4 4.08181 -0.00489 0.00000 -0.01196 -0.01196 4.06985 R5 3.66607 0.01998 0.00000 0.05626 0.05626 3.72233 R6 3.32592 0.04848 0.00000 0.09124 0.09124 3.41716 R7 3.32592 0.04848 0.00000 0.09124 0.09124 3.41716 R8 4.08181 -0.00489 0.00000 -0.01196 -0.01196 4.06985 R9 4.08181 -0.00479 0.00000 -0.01172 -0.01172 4.07008 R10 4.08181 -0.00480 0.00000 -0.01174 -0.01174 4.07007 A1 1.91063 0.02384 0.00000 0.05637 0.05483 1.96546 A2 1.91063 0.02345 0.00000 0.05546 0.05391 1.96454 A3 1.91063 -0.01299 0.00000 -0.03797 -0.03719 1.87344 A4 1.91063 -0.01262 0.00000 -0.00715 -0.01042 1.90021 A5 1.91063 -0.01091 0.00000 -0.03344 -0.03268 1.87795 A6 1.91063 -0.01078 0.00000 -0.03327 -0.03253 1.87810 A7 1.91063 0.08206 0.00000 0.18982 0.19063 2.10126 A8 1.91063 -0.02471 0.00000 -0.05004 -0.05019 1.86045 A9 1.91063 -0.02462 0.00000 -0.04964 -0.04983 1.86081 A10 1.91063 -0.02468 0.00000 -0.04995 -0.05009 1.86054 A11 1.91063 -0.02466 0.00000 -0.04973 -0.04992 1.86071 A12 1.91063 0.01662 0.00000 0.00954 0.00574 1.91638 A13 1.91063 -0.01299 0.00000 -0.03797 -0.03719 1.87344 A14 1.91063 0.02349 0.00000 0.05557 0.05402 1.96465 A15 1.91063 0.02380 0.00000 0.05626 0.05472 1.96535 A16 1.91063 -0.01077 0.00000 -0.03321 -0.03247 1.87817 A17 1.91063 -0.01091 0.00000 -0.03350 -0.03275 1.87789 A18 1.91063 -0.01262 0.00000 -0.00715 -0.01042 1.90021 D1 1.04526 0.00678 0.00000 0.03015 0.03118 1.07644 D2 3.13965 0.01167 0.00000 0.05458 0.05495 -3.08858 D3 -1.04914 0.00181 0.00000 0.00522 0.00688 -1.04226 D4 -1.04914 -0.00672 0.00000 -0.02957 -0.03058 -1.07972 D5 1.04526 -0.00183 0.00000 -0.00515 -0.00682 1.03844 D6 3.13965 -0.01169 0.00000 -0.05451 -0.05489 3.08477 D7 3.13965 0.00007 0.00000 0.00046 0.00047 3.14012 D8 -1.04914 0.00496 0.00000 0.02489 0.02423 -1.02490 D9 1.04526 -0.00490 0.00000 -0.02447 -0.02383 1.02143 D10 3.14134 -0.00008 0.00000 -0.00059 -0.00059 3.14075 D11 1.04694 0.00668 0.00000 0.02930 0.03032 1.07726 D12 -1.04745 -0.00683 0.00000 -0.03042 -0.03145 -1.07890 D13 1.04694 -0.00495 0.00000 -0.02496 -0.02431 1.02263 D14 -1.04745 0.00181 0.00000 0.00494 0.00660 -1.04085 D15 3.14134 -0.01170 0.00000 -0.05479 -0.05517 3.08617 D16 -1.04745 0.00491 0.00000 0.02440 0.02376 -1.02370 D17 3.14134 0.01167 0.00000 0.05429 0.05467 -3.08718 D18 1.04694 -0.00183 0.00000 -0.00543 -0.00710 1.03984 Item Value Threshold Converged? Maximum Force 0.082055 0.000450 NO RMS Force 0.020474 0.000300 NO Maximum Displacement 0.712402 0.001800 NO RMS Displacement 0.241106 0.001200 NO Predicted change in Energy=-3.251220D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -7.374315 1.140589 1.075010 2 6 0 -6.809601 1.940327 2.784254 3 14 0 -7.377521 1.142861 4.493495 4 17 0 -5.001336 1.932131 2.785859 5 17 0 -7.414426 3.644461 2.782650 6 17 0 -6.530232 2.337804 6.072262 7 17 0 -6.659562 -0.872186 4.744410 8 17 0 -9.516749 1.156447 4.743146 9 17 0 -9.513314 1.149355 0.823263 10 17 0 -6.651735 -0.873075 0.826192 11 17 0 -6.527952 2.336188 -0.503757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.969770 0.000000 3 Si 3.418487 1.969770 0.000000 4 Cl 3.030606 1.808284 3.030713 0.000000 5 Cl 3.031009 1.808283 3.030900 2.958899 0.000000 6 Cl 5.207526 3.323708 2.153670 3.647265 3.648383 7 Cl 4.245778 3.431465 2.153796 3.801293 4.981809 8 Cl 4.247999 3.432256 2.153789 4.982130 3.801778 9 Cl 2.153780 3.432373 4.246440 4.982215 3.803956 10 Cl 2.153805 3.431349 4.247338 3.799117 4.981722 11 Cl 2.153670 3.323710 5.207526 3.649026 3.646627 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.476199 0.000000 8 Cl 3.475836 3.504122 0.000000 9 Cl 6.153306 5.254133 3.919891 0.000000 10 Cl 6.151891 3.918226 5.260209 3.504121 0.000000 11 Cl 6.576020 6.152580 6.152617 3.475908 3.476126 11 11 Cl 0.000000 Stoichiometry CCl8Si2 Framework group C1[X(CCl8Si2)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 1.709244 -0.240329 -0.000208 2 6 0 -0.000001 0.738690 -0.000385 3 14 0 -1.709243 -0.240330 -0.000101 4 17 0 0.000141 1.778349 1.479143 5 17 0 -0.000144 1.778569 -1.479757 6 17 0 -3.288009 1.224521 0.001347 7 17 0 -1.958091 -1.468318 1.751743 8 17 0 -1.960964 -1.467102 -1.752378 9 17 0 1.958925 -1.470900 -1.750100 10 17 0 1.960133 -1.464515 1.754015 11 17 0 3.288009 1.224520 -0.003623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4143719 0.2478430 0.2413664 Standard basis: LANL2DZ (5D, 7F) There are 89 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 89 basis functions, 145 primitive gaussians, 89 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 333.5457489248 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2898 LenC2= 1036 LenP2D= 2614. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=9058803. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -165.588512133 A.U. after 14 cycles Convg = 0.2585D-08 -V/T = 2.9207 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2898 LenC2= 1036 LenP2D= 2614. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.001512456 0.002091514 0.000265194 2 6 -0.022214112 -0.031271444 -0.000000087 3 14 0.001501830 0.002099037 -0.000265131 4 17 0.027626494 -0.001452074 0.000021712 5 17 -0.010511615 0.025569304 -0.000021668 6 17 -0.000242651 -0.000348811 -0.001703042 7 17 -0.000892333 0.002001340 -0.003333989 8 17 0.002188037 -0.000178188 -0.003355897 9 17 0.002182425 -0.000164448 0.003363410 10 17 -0.000907028 0.002001953 0.003326398 11 17 -0.000243503 -0.000348182 0.001703099 ------------------------------------------------------------------- Cartesian Forces: Max 0.031271444 RMS 0.009668143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027632857 RMS 0.006870899 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.53D-02 DEPred=-3.25D-02 R= 4.71D-01 Trust test= 4.71D-01 RLast= 3.28D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00239 0.04394 0.07029 0.07896 Eigenvalues --- 0.08876 0.08956 0.08956 0.14656 0.17593 Eigenvalues --- 0.18054 0.20221 0.21080 0.21232 0.21232 Eigenvalues --- 0.21232 0.21232 0.21234 0.24110 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25979 Eigenvalues --- 0.29539 0.50467 RFO step: Lambda=-7.68741994D-03 EMin= 2.38596159D-03 Quartic linear search produced a step of -0.07266. Iteration 1 RMS(Cart)= 0.04827144 RMS(Int)= 0.00047027 Iteration 2 RMS(Cart)= 0.00054499 RMS(Int)= 0.00009749 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.72233 -0.00970 -0.00409 -0.03513 -0.03922 3.68310 R2 4.07005 -0.00256 0.00085 -0.01381 -0.01295 4.05710 R3 4.07010 -0.00256 0.00085 -0.01379 -0.01294 4.05716 R4 4.06985 -0.00154 0.00087 -0.00955 -0.00868 4.06116 R5 3.72233 -0.00970 -0.00409 -0.03513 -0.03922 3.68310 R6 3.41716 0.02763 -0.00663 0.10965 0.10302 3.52018 R7 3.41716 0.02761 -0.00663 0.10959 0.10296 3.52012 R8 4.06985 -0.00154 0.00087 -0.00955 -0.00868 4.06116 R9 4.07008 -0.00256 0.00085 -0.01379 -0.01293 4.05715 R10 4.07007 -0.00256 0.00085 -0.01381 -0.01296 4.05712 A1 1.96546 -0.00641 -0.00398 -0.01417 -0.01830 1.94716 A2 1.96454 -0.00627 -0.00392 -0.01386 -0.01792 1.94663 A3 1.87344 0.00083 0.00270 0.00379 0.00651 1.87995 A4 1.90021 0.00453 0.00076 -0.00538 -0.00489 1.89532 A5 1.87795 0.00412 0.00237 0.01637 0.01877 1.89671 A6 1.87810 0.00408 0.00236 0.01640 0.01878 1.89688 A7 2.10126 -0.00874 -0.01385 0.00924 -0.00472 2.09655 A8 1.86045 0.00227 0.00365 -0.00795 -0.00433 1.85612 A9 1.86081 0.00226 0.00362 -0.00814 -0.00454 1.85627 A10 1.86054 0.00227 0.00364 -0.00790 -0.00428 1.85626 A11 1.86071 0.00226 0.00363 -0.00819 -0.00459 1.85612 A12 1.91638 0.00005 -0.00042 0.02659 0.02647 1.94285 A13 1.87344 0.00083 0.00270 0.00379 0.00651 1.87995 A14 1.96465 -0.00630 -0.00393 -0.01394 -0.01801 1.94664 A15 1.96535 -0.00639 -0.00398 -0.01408 -0.01820 1.94715 A16 1.87817 0.00409 0.00236 0.01639 0.01877 1.89694 A17 1.87789 0.00412 0.00238 0.01638 0.01877 1.89666 A18 1.90021 0.00453 0.00076 -0.00538 -0.00489 1.89532 D1 1.07644 -0.00190 -0.00227 -0.01449 -0.01668 1.05976 D2 -3.08858 -0.00302 -0.00399 -0.02560 -0.02946 -3.11805 D3 -1.04226 -0.00075 -0.00050 -0.00282 -0.00330 -1.04556 D4 -1.07972 0.00190 0.00222 0.01439 0.01653 -1.06319 D5 1.03844 0.00078 0.00050 0.00327 0.00375 1.04219 D6 3.08477 0.00305 0.00399 0.02605 0.02991 3.11468 D7 3.14012 -0.00002 -0.00003 -0.00015 -0.00019 3.13994 D8 -1.02490 -0.00114 -0.00176 -0.01126 -0.01297 -1.03787 D9 1.02143 0.00114 0.00173 0.01151 0.01319 1.03461 D10 3.14075 0.00001 0.00004 0.00064 0.00068 3.14143 D11 1.07726 -0.00189 -0.00220 -0.01385 -0.01598 1.06129 D12 -1.07890 0.00191 0.00229 0.01503 0.01724 -1.06166 D13 1.02263 0.00114 0.00177 0.01178 0.01349 1.03612 D14 -1.04085 -0.00077 -0.00048 -0.00271 -0.00317 -1.04402 D15 3.08617 0.00303 0.00401 0.02617 0.03004 3.11622 D16 -1.02370 -0.00114 -0.00173 -0.01100 -0.01267 -1.03637 D17 -3.08718 -0.00305 -0.00397 -0.02549 -0.02933 -3.11651 D18 1.03984 0.00076 0.00052 0.00339 0.00389 1.04373 Item Value Threshold Converged? Maximum Force 0.027633 0.000450 NO RMS Force 0.006871 0.000300 NO Maximum Displacement 0.139491 0.001800 NO RMS Displacement 0.048466 0.001200 NO Predicted change in Energy=-4.060276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -7.370628 1.145855 1.095311 2 6 0 -6.809292 1.940229 2.784254 3 14 0 -7.373678 1.148016 4.473195 4 17 0 -4.946784 1.907215 2.785812 5 17 0 -7.455594 3.687281 2.782698 6 17 0 -6.537104 2.329536 6.061489 7 17 0 -6.668009 -0.869892 4.671891 8 17 0 -9.511634 1.148021 4.669331 9 17 0 -9.508368 1.142183 0.896940 10 17 0 -6.661421 -0.871039 0.898848 11 17 0 -6.534229 2.327498 -0.492983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.949015 0.000000 3 Si 3.377886 1.949014 0.000000 4 Cl 3.051636 1.862800 3.051796 0.000000 5 Cl 3.051777 1.862767 3.051616 3.076162 0.000000 6 Cl 5.172890 3.311483 2.149075 3.665724 3.665729 7 Cl 4.165193 3.388203 2.146952 3.772563 4.995715 8 Cl 4.166237 3.388770 2.146934 4.996186 3.772867 9 Cl 2.146927 3.388782 4.164917 4.996114 3.774584 10 Cl 2.146959 3.388193 4.166516 3.770850 4.995787 11 Cl 2.149075 3.311483 5.172889 3.667031 3.664426 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.490624 0.000000 8 Cl 3.490259 3.486858 0.000000 9 Cl 6.075425 5.134816 3.772397 0.000000 10 Cl 6.075525 3.773049 5.139734 3.486857 0.000000 11 Cl 6.554474 6.075946 6.074998 3.490324 3.490560 11 11 Cl 0.000000 Stoichiometry CCl8Si2 Framework group C1[X(CCl8Si2)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 1.688943 -0.233668 -0.000127 2 6 0 -0.000001 0.739023 -0.000107 3 14 0 -1.688943 -0.233669 0.000006 4 17 0 0.000204 1.789937 1.537945 5 17 0 -0.000207 1.789793 -1.538217 6 17 0 -3.277238 1.214034 0.000335 7 17 0 -1.885642 -1.470978 1.743502 8 17 0 -1.887077 -1.470907 -1.743356 9 17 0 1.885318 -1.473778 -1.741637 10 17 0 1.887406 -1.468101 1.745215 11 17 0 3.277235 1.214034 -0.003652 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4108788 0.2528038 0.2467823 Standard basis: LANL2DZ (5D, 7F) There are 89 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 89 basis functions, 145 primitive gaussians, 89 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 334.2656144456 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2898 LenC2= 1036 LenP2D= 2617. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=9058803. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -165.593236621 A.U. after 13 cycles Convg = 0.2835D-08 -V/T = 2.9222 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2898 LenC2= 1036 LenP2D= 2617. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.002057740 0.002861195 -0.000760259 2 6 -0.010325579 -0.014528786 -0.000000050 3 14 0.002052548 0.002864874 0.000760330 4 17 0.005382633 0.002673273 0.000004159 5 17 0.000726011 0.005974090 -0.000004169 6 17 -0.000445573 -0.000640752 -0.000830365 7 17 -0.000011073 0.000542229 -0.001373229 8 17 0.000515822 0.000172014 -0.001385165 9 17 0.000511312 0.000178637 0.001388301 10 17 -0.000018749 0.000544275 0.001370075 11 17 -0.000445090 -0.000641046 0.000830372 ------------------------------------------------------------------- Cartesian Forces: Max 0.014528786 RMS 0.003598915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005351039 RMS 0.002053075 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.72D-03 DEPred=-4.06D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 1.85D-01 DXNew= 5.0454D-01 5.5424D-01 Trust test= 1.16D+00 RLast= 1.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00239 0.04506 0.07117 0.08266 Eigenvalues --- 0.08946 0.08946 0.09015 0.14496 0.16285 Eigenvalues --- 0.17593 0.20118 0.20842 0.21232 0.21232 Eigenvalues --- 0.21232 0.21232 0.21264 0.22813 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25052 0.27954 Eigenvalues --- 0.29539 0.48232 RFO step: Lambda=-9.99312918D-04 EMin= 2.38595901D-03 Quartic linear search produced a step of 0.30905. Iteration 1 RMS(Cart)= 0.01993406 RMS(Int)= 0.00027480 Iteration 2 RMS(Cart)= 0.00047051 RMS(Int)= 0.00016785 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.68310 -0.00426 -0.01212 -0.01835 -0.03048 3.65263 R2 4.05710 -0.00064 -0.00400 -0.00222 -0.00622 4.05088 R3 4.05716 -0.00064 -0.00400 -0.00225 -0.00625 4.05092 R4 4.06116 -0.00114 -0.00268 -0.00616 -0.00885 4.05232 R5 3.68310 -0.00426 -0.01212 -0.01835 -0.03048 3.65263 R6 3.52018 0.00533 0.03184 0.00987 0.04170 3.56189 R7 3.52012 0.00535 0.03182 0.00995 0.04177 3.56189 R8 4.06116 -0.00114 -0.00268 -0.00616 -0.00885 4.05232 R9 4.05715 -0.00064 -0.00400 -0.00224 -0.00623 4.05092 R10 4.05712 -0.00064 -0.00400 -0.00223 -0.00623 4.05088 A1 1.94716 -0.00324 -0.00565 -0.01107 -0.01696 1.93021 A2 1.94663 -0.00316 -0.00554 -0.01080 -0.01657 1.93006 A3 1.87995 0.00150 0.00201 0.00905 0.01115 1.89109 A4 1.89532 0.00233 -0.00151 0.00145 -0.00058 1.89474 A5 1.89671 0.00140 0.00580 0.00616 0.01204 1.90876 A6 1.89688 0.00137 0.00580 0.00609 0.01198 1.90886 A7 2.09655 -0.00079 -0.00146 0.02465 0.02296 2.11950 A8 1.85612 0.00077 -0.00134 0.00335 0.00183 1.85795 A9 1.85627 0.00076 -0.00140 0.00332 0.00174 1.85800 A10 1.85626 0.00076 -0.00132 0.00330 0.00180 1.85805 A11 1.85612 0.00077 -0.00142 0.00338 0.00178 1.85790 A12 1.94285 -0.00263 0.00818 -0.04480 -0.03660 1.90625 A13 1.87995 0.00150 0.00201 0.00905 0.01115 1.89109 A14 1.94664 -0.00317 -0.00557 -0.01087 -0.01667 1.92997 A15 1.94715 -0.00322 -0.00563 -0.01100 -0.01686 1.93029 A16 1.89694 0.00137 0.00580 0.00608 0.01197 1.90891 A17 1.89666 0.00139 0.00580 0.00617 0.01206 1.90871 A18 1.89532 0.00233 -0.00151 0.00145 -0.00058 1.89474 D1 1.05976 -0.00076 -0.00515 -0.00475 -0.00975 1.05002 D2 -3.11805 0.00038 -0.00911 0.01940 0.01049 -3.10756 D3 -1.04556 -0.00190 -0.00102 -0.02898 -0.02987 -1.07543 D4 -1.06319 0.00077 0.00511 0.00885 0.01380 -1.04939 D5 1.04219 0.00191 0.00116 0.03300 0.03403 1.07622 D6 3.11468 -0.00037 0.00924 -0.01538 -0.00633 3.10835 D7 3.13994 0.00000 -0.00006 0.00201 0.00195 -3.14130 D8 -1.03787 0.00114 -0.00401 0.02616 0.02218 -1.01569 D9 1.03461 -0.00114 0.00408 -0.02222 -0.01817 1.01644 D10 3.14143 0.00000 0.00021 -0.00034 -0.00013 3.14130 D11 1.06129 -0.00076 -0.00494 -0.00713 -0.01190 1.04939 D12 -1.06166 0.00076 0.00533 0.00647 0.01164 -1.05002 D13 1.03612 -0.00114 0.00417 -0.02452 -0.02038 1.01574 D14 -1.04402 -0.00191 -0.00098 -0.03131 -0.03216 -1.07618 D15 3.11622 -0.00038 0.00929 -0.01771 -0.00861 3.10760 D16 -1.03637 0.00114 -0.00392 0.02386 0.01998 -1.01639 D17 -3.11651 0.00037 -0.00906 0.01708 0.00820 -3.10830 D18 1.04373 0.00190 0.00120 0.03068 0.03175 1.07548 Item Value Threshold Converged? Maximum Force 0.005351 0.000450 NO RMS Force 0.002053 0.000300 NO Maximum Displacement 0.061605 0.001800 NO RMS Displacement 0.020267 0.001200 NO Predicted change in Energy=-7.324143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -7.369800 1.147148 1.098325 2 6 0 -6.824545 1.919413 2.784253 3 14 0 -7.372356 1.148959 4.470182 4 17 0 -4.939678 1.921868 2.785575 5 17 0 -7.447353 3.698414 2.782932 6 17 0 -6.537637 2.328570 6.054539 7 17 0 -6.669716 -0.869124 4.640126 8 17 0 -9.509402 1.143826 4.638042 9 17 0 -9.506602 1.141903 0.927394 10 17 0 -6.666976 -0.871129 0.931448 11 17 0 -6.532676 2.325054 -0.486031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.932887 0.000000 3 Si 3.371859 1.932887 0.000000 4 Cl 3.058186 1.884870 3.058302 0.000000 5 Cl 3.058247 1.884871 3.058130 3.073200 0.000000 6 Cl 5.162588 3.308247 2.144394 3.661285 3.661621 7 Cl 4.135194 3.353234 2.143653 3.771211 4.991623 8 Cl 4.136122 3.353584 2.143635 4.991930 3.770862 9 Cl 2.143634 3.353487 4.135989 4.991791 3.770845 10 Cl 2.143653 3.353333 4.135331 3.771231 4.991764 11 Cl 2.144394 3.308247 5.162588 3.661094 3.661813 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.499037 0.000000 8 Cl 3.498781 3.480775 0.000000 9 Cl 6.042396 5.086899 3.710650 0.000000 10 Cl 6.041595 3.708680 5.087069 3.480774 0.000000 11 Cl 6.540573 6.041444 6.042543 3.498836 3.498981 11 11 Cl 0.000000 Stoichiometry CCl8Si2 Framework group C1[X(CCl8Si2)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.685929 -0.233749 0.000064 2 6 0 0.000001 0.711604 0.000020 3 14 0 1.685930 -0.233750 -0.000041 4 17 0 -0.000153 1.803311 -1.536504 5 17 0 0.000156 1.803101 1.536696 6 17 0 3.270287 1.211322 -0.000674 7 17 0 1.854202 -1.474172 -1.740239 8 17 0 1.855461 -1.473436 1.740536 9 17 0 -1.855189 -1.473384 1.740703 10 17 0 -1.854478 -1.474222 -1.740071 11 17 0 -3.270286 1.211324 -0.000473 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4102800 0.2556234 0.2488057 Standard basis: LANL2DZ (5D, 7F) There are 89 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 89 basis functions, 145 primitive gaussians, 89 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 334.9941434158 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2898 LenC2= 1036 LenP2D= 2616. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=9058803. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -165.594076083 A.U. after 15 cycles Convg = 0.3353D-08 -V/T = 2.9222 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2898 LenC2= 1036 LenP2D= 2616. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000870855 0.001216248 -0.000818772 2 6 -0.001508407 -0.002105489 -0.000000035 3 14 0.000877163 0.001211725 0.000818804 4 17 -0.000206777 0.000662976 0.000004930 5 17 0.000698570 0.000038545 -0.000004992 6 17 -0.000390212 -0.000556657 -0.000184527 7 17 0.000407410 -0.000255711 -0.000025599 8 17 -0.000380935 0.000298928 -0.000049657 9 17 -0.000382137 0.000298544 0.000045646 10 17 0.000407428 -0.000254421 0.000029676 11 17 -0.000392958 -0.000554687 0.000184525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002105489 RMS 0.000683718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001256991 RMS 0.000479326 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.39D-04 DEPred=-7.32D-04 R= 1.15D+00 SS= 1.41D+00 RLast= 1.27D-01 DXNew= 8.4853D-01 3.8031D-01 Trust test= 1.15D+00 RLast= 1.27D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00239 0.04230 0.06336 0.08573 Eigenvalues --- 0.08907 0.08907 0.09232 0.14964 0.15832 Eigenvalues --- 0.17593 0.20337 0.20416 0.21232 0.21232 Eigenvalues --- 0.21232 0.21232 0.21389 0.22060 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25213 0.29472 Eigenvalues --- 0.29541 0.49027 RFO step: Lambda=-5.09908990D-05 EMin= 2.38590162D-03 Quartic linear search produced a step of 0.11549. Iteration 1 RMS(Cart)= 0.00421988 RMS(Int)= 0.00002341 Iteration 2 RMS(Cart)= 0.00002937 RMS(Int)= 0.00001970 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65263 0.00006 -0.00352 0.00163 -0.00189 3.65074 R2 4.05088 0.00038 -0.00072 0.00215 0.00143 4.05232 R3 4.05092 0.00037 -0.00072 0.00213 0.00140 4.05232 R4 4.05232 -0.00059 -0.00102 -0.00241 -0.00343 4.04889 R5 3.65263 0.00006 -0.00352 0.00163 -0.00189 3.65074 R6 3.56189 -0.00021 0.00482 -0.00174 0.00308 3.56496 R7 3.56189 -0.00019 0.00482 -0.00171 0.00312 3.56501 R8 4.05232 -0.00059 -0.00102 -0.00241 -0.00343 4.04889 R9 4.05092 0.00037 -0.00072 0.00213 0.00141 4.05233 R10 4.05088 0.00038 -0.00072 0.00215 0.00143 4.05231 A1 1.93021 -0.00061 -0.00196 -0.00192 -0.00390 1.92631 A2 1.93006 -0.00056 -0.00191 -0.00171 -0.00364 1.92642 A3 1.89109 0.00118 0.00129 0.00439 0.00569 1.89679 A4 1.89474 0.00067 -0.00007 0.00301 0.00289 1.89763 A5 1.90876 -0.00033 0.00139 -0.00189 -0.00049 1.90827 A6 1.90886 -0.00036 0.00138 -0.00195 -0.00055 1.90831 A7 2.11950 0.00126 0.00265 0.00495 0.00756 2.12706 A8 1.85795 -0.00023 0.00021 -0.00018 0.00000 1.85795 A9 1.85800 -0.00025 0.00020 -0.00031 -0.00014 1.85786 A10 1.85805 -0.00024 0.00021 -0.00026 -0.00009 1.85797 A11 1.85790 -0.00023 0.00021 -0.00022 -0.00005 1.85785 A12 1.90625 -0.00045 -0.00423 -0.00510 -0.00933 1.89692 A13 1.89109 0.00118 0.00129 0.00439 0.00569 1.89679 A14 1.92997 -0.00055 -0.00192 -0.00166 -0.00361 1.92637 A15 1.93029 -0.00062 -0.00195 -0.00197 -0.00393 1.92636 A16 1.90891 -0.00036 0.00138 -0.00198 -0.00058 1.90832 A17 1.90871 -0.00033 0.00139 -0.00186 -0.00046 1.90825 A18 1.89474 0.00067 -0.00007 0.00301 0.00289 1.89763 D1 1.05002 0.00003 -0.00113 -0.00124 -0.00234 1.04767 D2 -3.10756 0.00040 0.00121 0.00184 0.00307 -3.10449 D3 -1.07543 -0.00034 -0.00345 -0.00424 -0.00768 -1.08311 D4 -1.04939 -0.00004 0.00159 -0.00263 -0.00105 -1.05044 D5 1.07622 0.00033 0.00393 0.00044 0.00436 1.08058 D6 3.10835 -0.00041 -0.00073 -0.00564 -0.00639 3.10196 D7 -3.14130 0.00000 0.00023 -0.00196 -0.00173 3.14015 D8 -1.01569 0.00037 0.00256 0.00111 0.00368 -1.01201 D9 1.01644 -0.00038 -0.00210 -0.00497 -0.00707 1.00937 D10 3.14130 0.00001 -0.00001 0.00167 0.00166 -3.14023 D11 1.04939 0.00004 -0.00137 0.00235 0.00099 1.05038 D12 -1.05002 -0.00003 0.00134 0.00095 0.00228 -1.04774 D13 1.01574 -0.00037 -0.00235 -0.00144 -0.00380 1.01194 D14 -1.07618 -0.00034 -0.00371 -0.00077 -0.00447 -1.08064 D15 3.10760 -0.00041 -0.00099 -0.00216 -0.00318 3.10443 D16 -1.01639 0.00038 0.00231 0.00464 0.00695 -1.00944 D17 -3.10830 0.00041 0.00095 0.00532 0.00628 -3.10202 D18 1.07548 0.00034 0.00367 0.00392 0.00758 1.08305 Item Value Threshold Converged? Maximum Force 0.001257 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.012043 0.001800 NO RMS Displacement 0.004220 0.001200 NO Predicted change in Energy=-3.468080D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -7.369636 1.147718 1.095635 2 6 0 -6.827591 1.913845 2.784254 3 14 0 -7.372190 1.149528 4.472871 4 17 0 -4.941117 1.923357 2.785661 5 17 0 -7.440980 3.697860 2.782848 6 17 0 -6.541514 2.326789 6.058645 7 17 0 -6.665976 -0.868220 4.641416 8 17 0 -9.510368 1.146443 4.635925 9 17 0 -9.507581 1.144382 0.929502 10 17 0 -6.663104 -0.870169 0.930170 11 17 0 -6.536685 2.323368 -0.490141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.931889 0.000000 3 Si 3.377237 1.931889 0.000000 4 Cl 3.058677 1.886498 3.058692 0.000000 5 Cl 3.058594 1.886521 3.058579 3.065646 0.000000 6 Cl 5.167926 3.312703 2.142579 3.665576 3.663294 7 Cl 4.139046 3.348888 2.144400 3.769863 4.990390 8 Cl 4.137196 3.348864 2.144389 4.990504 3.771736 9 Cl 2.144393 3.348810 4.137075 4.990463 3.771734 10 Cl 2.144396 3.348943 4.139168 3.769864 4.990431 11 Cl 2.142579 3.312702 5.167926 3.665614 3.663255 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.497444 0.000000 8 Cl 3.497349 3.485608 0.000000 9 Cl 6.041834 5.089557 3.706425 0.000000 10 Cl 6.044550 3.711248 5.089820 3.485608 0.000000 11 Cl 6.548789 6.044487 6.041896 3.497373 3.497420 11 11 Cl 0.000000 Stoichiometry CCl8Si2 Framework group C1[X(CCl8Si2)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 1.688618 -0.233578 -0.000029 2 6 0 0.000000 0.704912 0.000303 3 14 0 -1.688619 -0.233578 -0.000002 4 17 0 0.000027 1.804289 1.533354 5 17 0 -0.000026 1.804963 -1.532292 6 17 0 -3.274395 1.207240 -0.002272 7 17 0 -1.855534 -1.470542 1.743704 8 17 0 -1.853302 -1.473363 -1.741902 9 17 0 1.853123 -1.473433 -1.741901 10 17 0 1.855714 -1.470472 1.743705 11 17 0 3.274394 1.207240 -0.002477 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4105621 0.2552955 0.2486882 Standard basis: LANL2DZ (5D, 7F) There are 89 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 89 basis functions, 145 primitive gaussians, 89 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 334.9656861996 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2898 LenC2= 1036 LenP2D= 2616. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=9058803. SCF Done: E(RB3LYP) = -165.594119842 A.U. after 12 cycles Convg = 0.7241D-08 -V/T = 2.9222 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2898 LenC2= 1036 LenP2D= 2616. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000279341 0.000396255 -0.000227666 2 6 -0.000235284 -0.000332373 0.000000014 3 14 0.000281988 0.000394396 0.000227624 4 17 -0.000193442 0.000062633 0.000000378 5 17 0.000105293 -0.000166788 -0.000000364 6 17 -0.000161335 -0.000242931 -0.000035294 7 17 0.000208017 -0.000101518 0.000043398 8 17 -0.000165793 0.000167502 0.000068728 9 17 -0.000165513 0.000167041 -0.000070422 10 17 0.000208507 -0.000101590 -0.000041699 11 17 -0.000161779 -0.000242627 0.000035303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396255 RMS 0.000192585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000633635 RMS 0.000206317 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.38D-05 DEPred=-3.47D-05 R= 1.26D+00 SS= 1.41D+00 RLast= 2.72D-02 DXNew= 8.4853D-01 8.1705D-02 Trust test= 1.26D+00 RLast= 2.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00239 0.00241 0.04148 0.06449 0.08625 Eigenvalues --- 0.08878 0.08882 0.08948 0.15109 0.15150 Eigenvalues --- 0.17593 0.18677 0.20507 0.20979 0.21232 Eigenvalues --- 0.21232 0.21232 0.21232 0.21817 0.24230 Eigenvalues --- 0.25000 0.25000 0.25000 0.25039 0.27072 Eigenvalues --- 0.29539 0.49488 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.69686526D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35871 -0.35871 Iteration 1 RMS(Cart)= 0.00601796 RMS(Int)= 0.00001057 Iteration 2 RMS(Cart)= 0.00001323 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.65074 0.00013 -0.00068 0.00054 -0.00014 3.65060 R2 4.05232 0.00017 0.00051 0.00059 0.00110 4.05342 R3 4.05232 0.00017 0.00050 0.00058 0.00108 4.05341 R4 4.04889 -0.00022 -0.00123 -0.00051 -0.00174 4.04715 R5 3.65074 0.00013 -0.00068 0.00054 -0.00014 3.65060 R6 3.56496 -0.00019 0.00110 -0.00101 0.00009 3.56506 R7 3.56501 -0.00019 0.00112 -0.00102 0.00010 3.56511 R8 4.04889 -0.00022 -0.00123 -0.00051 -0.00174 4.04715 R9 4.05233 0.00017 0.00051 0.00058 0.00108 4.05341 R10 4.05231 0.00017 0.00051 0.00059 0.00110 4.05341 A1 1.92631 -0.00008 -0.00140 0.00022 -0.00118 1.92513 A2 1.92642 -0.00017 -0.00131 -0.00035 -0.00166 1.92476 A3 1.89679 0.00051 0.00204 0.00110 0.00314 1.89993 A4 1.89763 0.00025 0.00104 0.00141 0.00244 1.90007 A5 1.90827 -0.00027 -0.00017 -0.00122 -0.00139 1.90688 A6 1.90831 -0.00025 -0.00020 -0.00120 -0.00140 1.90691 A7 2.12706 0.00063 0.00271 0.00064 0.00334 2.13041 A8 1.85795 -0.00018 0.00000 -0.00059 -0.00060 1.85735 A9 1.85786 -0.00017 -0.00005 -0.00025 -0.00031 1.85756 A10 1.85797 -0.00018 -0.00003 -0.00058 -0.00062 1.85735 A11 1.85785 -0.00017 -0.00002 -0.00026 -0.00029 1.85756 A12 1.89692 0.00003 -0.00335 0.00123 -0.00212 1.89479 A13 1.89679 0.00051 0.00204 0.00110 0.00314 1.89993 A14 1.92637 -0.00016 -0.00129 -0.00034 -0.00163 1.92474 A15 1.92636 -0.00009 -0.00141 0.00021 -0.00120 1.92515 A16 1.90832 -0.00025 -0.00021 -0.00120 -0.00141 1.90692 A17 1.90825 -0.00027 -0.00016 -0.00122 -0.00138 1.90688 A18 1.89763 0.00025 0.00104 0.00141 0.00244 1.90007 D1 1.04767 0.00009 -0.00084 0.00719 0.00635 1.05403 D2 -3.10449 0.00014 0.00110 0.00631 0.00742 -3.09707 D3 -1.08311 0.00001 -0.00276 0.00732 0.00456 -1.07855 D4 -1.05044 -0.00006 -0.00038 0.00552 0.00514 -1.04530 D5 1.08058 -0.00001 0.00156 0.00464 0.00620 1.08678 D6 3.10196 -0.00014 -0.00229 0.00564 0.00335 3.10531 D7 3.14015 0.00003 -0.00062 0.00652 0.00590 -3.13714 D8 -1.01201 0.00008 0.00132 0.00564 0.00696 -1.00505 D9 1.00937 -0.00005 -0.00254 0.00664 0.00411 1.01347 D10 -3.14023 -0.00002 0.00060 -0.00645 -0.00586 3.13710 D11 1.05038 0.00006 0.00036 -0.00546 -0.00510 1.04527 D12 -1.04774 -0.00009 0.00082 -0.00714 -0.00632 -1.05406 D13 1.01194 -0.00008 -0.00136 -0.00556 -0.00693 1.00501 D14 -1.08064 0.00001 -0.00160 -0.00457 -0.00617 -1.08682 D15 3.10443 -0.00014 -0.00114 -0.00625 -0.00739 3.09704 D16 -1.00944 0.00005 0.00249 -0.00657 -0.00408 -1.01351 D17 -3.10202 0.00014 0.00225 -0.00558 -0.00332 -3.10534 D18 1.08305 -0.00001 0.00272 -0.00725 -0.00454 1.07852 Item Value Threshold Converged? Maximum Force 0.000634 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.013900 0.001800 NO RMS Displacement 0.006014 0.001200 NO Predicted change in Energy=-6.569817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -7.368840 1.147601 1.094134 2 6 0 -6.831122 1.913285 2.784252 3 14 0 -7.371370 1.149393 4.474374 4 17 0 -4.944657 1.930713 2.785660 5 17 0 -7.448225 3.696075 2.782838 6 17 0 -6.536822 2.320298 6.061579 7 17 0 -6.664918 -0.869322 4.637544 8 17 0 -9.509737 1.151636 4.642570 9 17 0 -9.506963 1.149627 0.922803 10 17 0 -6.662115 -0.871266 0.934093 11 17 0 -6.531972 2.316862 -0.493062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.931816 0.000000 3 Si 3.380241 1.931816 0.000000 4 Cl 3.057972 1.886546 3.057965 0.000000 5 Cl 3.058226 1.886573 3.058233 3.063391 0.000000 6 Cl 5.171362 3.315591 2.141660 3.663114 3.670635 7 Cl 4.137540 3.347420 2.144974 3.772130 4.989625 8 Cl 4.144256 3.347901 2.144973 4.989492 3.765981 9 Cl 2.144977 3.347878 4.144202 4.989485 3.765970 10 Cl 2.144970 3.347443 4.137595 3.772141 4.989632 11 Cl 2.141660 3.315591 5.171362 3.663154 3.670595 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.495420 0.000000 8 Cl 3.495366 3.489598 0.000000 9 Cl 6.049729 5.094377 3.719769 0.000000 10 Cl 6.040934 3.703452 5.094496 3.489598 0.000000 11 Cl 6.554643 6.040907 6.049756 3.495380 3.495406 11 11 Cl 0.000000 Stoichiometry CCl8Si2 Framework group C1[X(CCl8Si2)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.690121 -0.233363 0.000021 2 6 0 0.000000 0.702267 0.000605 3 14 0 1.690121 -0.233363 0.000015 4 17 0 0.000003 1.804198 -1.530671 5 17 0 -0.000003 1.803076 1.532720 6 17 0 3.277321 1.204495 -0.008190 7 17 0 1.851688 -1.475417 -1.741281 8 17 0 1.859922 -1.464464 1.748290 9 17 0 -1.859846 -1.464499 1.748284 10 17 0 -1.851764 -1.475382 -1.741287 11 17 0 -3.277321 1.204495 -0.008108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4108476 0.2548991 0.2485952 Standard basis: LANL2DZ (5D, 7F) There are 89 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 89 basis functions, 145 primitive gaussians, 89 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 334.9241113825 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2898 LenC2= 1036 LenP2D= 2616. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=9058803. SCF Done: E(RB3LYP) = -165.594125131 A.U. after 13 cycles Convg = 0.2640D-08 -V/T = 2.9222 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2898 LenC2= 1036 LenP2D= 2616. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000019758 -0.000034200 0.000046155 2 6 0.000042941 0.000109709 -0.000000029 3 14 -0.000018446 -0.000035158 -0.000046153 4 17 -0.000002034 -0.000099759 -0.000000321 5 17 -0.000027824 -0.000026493 0.000000351 6 17 -0.000030288 -0.000006454 0.000033015 7 17 0.000045928 0.000017809 0.000084474 8 17 -0.000003621 0.000031981 -0.000017024 9 17 -0.000002941 0.000031858 0.000016493 10 17 0.000046419 0.000017102 -0.000083918 11 17 -0.000030377 -0.000006396 -0.000033042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109709 RMS 0.000042099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000175529 RMS 0.000069127 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.29D-06 DEPred=-6.57D-06 R= 8.05D-01 SS= 1.41D+00 RLast= 2.56D-02 DXNew= 8.4853D-01 7.6875D-02 Trust test= 8.05D-01 RLast= 2.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00239 0.00344 0.04114 0.05932 0.08210 Eigenvalues --- 0.08638 0.08862 0.08935 0.14263 0.15167 Eigenvalues --- 0.17032 0.17593 0.20542 0.20832 0.21232 Eigenvalues --- 0.21232 0.21232 0.21232 0.21780 0.23329 Eigenvalues --- 0.25000 0.25000 0.25000 0.26006 0.27404 Eigenvalues --- 0.29541 0.48727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.09129639D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.55154 0.69354 -0.24508 Iteration 1 RMS(Cart)= 0.00569468 RMS(Int)= 0.00000872 Iteration 2 RMS(Cart)= 0.00001204 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.65060 0.00005 -0.00040 0.00051 0.00011 3.65071 R2 4.05342 0.00000 -0.00014 0.00038 0.00024 4.05366 R3 4.05341 0.00001 -0.00014 0.00039 0.00025 4.05365 R4 4.04715 0.00001 -0.00006 -0.00021 -0.00028 4.04688 R5 3.65060 0.00005 -0.00040 0.00051 0.00011 3.65071 R6 3.56506 0.00000 0.00071 -0.00092 -0.00021 3.56485 R7 3.56511 -0.00002 0.00072 -0.00095 -0.00023 3.56488 R8 4.04715 0.00001 -0.00006 -0.00021 -0.00028 4.04688 R9 4.05341 0.00000 -0.00014 0.00039 0.00024 4.05366 R10 4.05341 0.00000 -0.00015 0.00039 0.00024 4.05365 A1 1.92513 -0.00012 -0.00043 -0.00002 -0.00045 1.92468 A2 1.92476 0.00017 -0.00015 0.00023 0.00008 1.92484 A3 1.89993 0.00008 -0.00001 0.00069 0.00068 1.90060 A4 1.90007 0.00003 -0.00039 0.00109 0.00070 1.90077 A5 1.90688 -0.00003 0.00050 -0.00099 -0.00049 1.90640 A6 1.90691 -0.00013 0.00049 -0.00103 -0.00054 1.90637 A7 2.13041 0.00011 0.00035 0.00019 0.00054 2.13095 A8 1.85735 -0.00003 0.00027 -0.00027 0.00000 1.85735 A9 1.85756 -0.00006 0.00010 -0.00040 -0.00030 1.85726 A10 1.85735 -0.00003 0.00026 -0.00026 -0.00001 1.85734 A11 1.85756 -0.00006 0.00012 -0.00041 -0.00030 1.85726 A12 1.89479 0.00008 -0.00133 0.00138 0.00004 1.89484 A13 1.89993 0.00008 -0.00001 0.00069 0.00068 1.90060 A14 1.92474 0.00018 -0.00015 0.00025 0.00009 1.92483 A15 1.92515 -0.00012 -0.00043 -0.00003 -0.00046 1.92470 A16 1.90692 -0.00013 0.00049 -0.00103 -0.00054 1.90638 A17 1.90688 -0.00003 0.00051 -0.00099 -0.00048 1.90639 A18 1.90007 0.00003 -0.00039 0.00109 0.00070 1.90077 D1 1.05403 -0.00001 -0.00342 -0.00220 -0.00563 1.04840 D2 -3.09707 0.00000 -0.00257 -0.00267 -0.00524 -3.10231 D3 -1.07855 0.00005 -0.00393 -0.00140 -0.00533 -1.08388 D4 -1.04530 -0.00008 -0.00256 -0.00370 -0.00626 -1.05157 D5 1.08678 -0.00007 -0.00171 -0.00416 -0.00587 1.08091 D6 3.10531 -0.00003 -0.00307 -0.00290 -0.00597 3.09934 D7 -3.13714 -0.00008 -0.00307 -0.00300 -0.00607 3.13998 D8 -1.00505 -0.00006 -0.00222 -0.00347 -0.00568 -1.01073 D9 1.01347 -0.00002 -0.00357 -0.00220 -0.00578 1.00770 D10 3.13710 0.00008 0.00303 0.00305 0.00609 -3.14000 D11 1.04527 0.00008 0.00253 0.00374 0.00627 1.05155 D12 -1.05406 0.00001 0.00339 0.00225 0.00564 -1.04842 D13 1.00501 0.00006 0.00218 0.00352 0.00570 1.01071 D14 -1.08682 0.00007 0.00167 0.00421 0.00588 -1.08093 D15 3.09704 0.00000 0.00254 0.00271 0.00525 3.10228 D16 -1.01351 0.00002 0.00353 0.00226 0.00579 -1.00772 D17 -3.10534 0.00003 0.00303 0.00295 0.00598 -3.09936 D18 1.07852 -0.00004 0.00389 0.00145 0.00534 1.08386 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.015178 0.001800 NO RMS Displacement 0.005694 0.001200 NO Predicted change in Energy=-2.935955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -7.369432 1.148093 1.093829 2 6 0 -6.829185 1.911464 2.784254 3 14 0 -7.371954 1.149881 4.474677 4 17 0 -4.942782 1.922681 2.785662 5 17 0 -7.440453 3.696136 2.782848 6 17 0 -6.543636 2.324290 6.062359 7 17 0 -6.662176 -0.867327 4.643664 8 17 0 -9.510862 1.150050 4.637570 9 17 0 -9.508100 1.148062 0.927787 10 17 0 -6.659381 -0.869277 0.927991 11 17 0 -6.538780 2.320849 -0.493856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.931874 0.000000 3 Si 3.380849 1.931874 0.000000 4 Cl 3.057926 1.886436 3.057919 0.000000 5 Cl 3.057834 1.886453 3.057841 3.063251 0.000000 6 Cl 5.172201 3.316314 2.141514 3.668892 3.666257 7 Cl 4.142880 3.347682 2.145103 3.767311 4.989343 8 Cl 4.140510 3.347525 2.145102 4.989376 3.769501 9 Cl 2.145105 3.347512 4.140477 4.989375 3.769495 10 Cl 2.145100 3.347695 4.142913 3.767317 4.989344 11 Cl 2.141514 3.316314 5.172201 3.668922 3.666227 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.494734 0.000000 8 Cl 3.494752 3.490682 0.000000 9 Cl 6.044451 5.095961 3.709785 0.000000 10 Cl 6.047644 3.715674 5.096037 3.490682 0.000000 11 Cl 6.556218 6.047628 6.044467 3.494762 3.494724 11 11 Cl 0.000000 Stoichiometry CCl8Si2 Framework group C1[X(CCl8Si2)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 1.690424 -0.233324 0.000009 2 6 0 0.000000 0.701877 0.000224 3 14 0 -1.690424 -0.233324 0.000012 4 17 0 -0.000005 1.802954 1.531979 5 17 0 0.000005 1.803342 -1.531273 6 17 0 -3.278109 1.203802 -0.002889 7 17 0 -1.857814 -1.467385 1.746592 8 17 0 -1.854915 -1.471276 -1.744086 9 17 0 1.854869 -1.471301 -1.744080 10 17 0 1.857860 -1.467360 1.746599 11 17 0 3.278109 1.203802 -0.002939 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4109319 0.2547761 0.2485701 Standard basis: LANL2DZ (5D, 7F) There are 89 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 89 basis functions, 145 primitive gaussians, 89 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 334.9102465859 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2898 LenC2= 1036 LenP2D= 2615. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=9058803. SCF Done: E(RB3LYP) = -165.594126523 A.U. after 13 cycles Convg = 0.2919D-08 -V/T = 2.9222 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2898 LenC2= 1036 LenP2D= 2615. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000076800 -0.000102776 0.000084413 2 6 0.000073247 0.000091891 0.000000000 3 14 -0.000075968 -0.000103379 -0.000084412 4 17 0.000052288 -0.000045589 -0.000000300 5 17 -0.000081962 0.000025762 0.000000285 6 17 0.000028173 0.000027094 0.000037164 7 17 -0.000010581 0.000033042 -0.000003028 8 17 0.000036570 0.000007220 0.000033544 9 17 0.000037260 0.000007145 -0.000033779 10 17 -0.000010331 0.000032451 0.000003260 11 17 0.000028105 0.000027138 -0.000037146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103379 RMS 0.000051188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000095081 RMS 0.000035290 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.39D-06 DEPred=-2.94D-06 R= 4.74D-01 Trust test= 4.74D-01 RLast= 2.46D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 0 Eigenvalues --- 0.00239 0.00690 0.04264 0.05632 0.07965 Eigenvalues --- 0.08638 0.08859 0.08987 0.14201 0.15175 Eigenvalues --- 0.17593 0.17699 0.20547 0.20929 0.21232 Eigenvalues --- 0.21232 0.21232 0.21232 0.21783 0.23253 Eigenvalues --- 0.25000 0.25000 0.25000 0.27417 0.27797 Eigenvalues --- 0.29541 0.47863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.62254252D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86608 0.23501 -0.20294 0.10185 Iteration 1 RMS(Cart)= 0.00150090 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.65071 0.00001 0.00016 -0.00008 0.00008 3.65080 R2 4.05366 -0.00003 -0.00007 -0.00011 -0.00018 4.05348 R3 4.05365 -0.00003 -0.00007 -0.00011 -0.00017 4.05348 R4 4.04688 0.00005 0.00021 0.00012 0.00033 4.04721 R5 3.65071 0.00001 0.00016 -0.00008 0.00008 3.65080 R6 3.56485 0.00005 -0.00028 0.00024 -0.00003 3.56482 R7 3.56488 0.00005 -0.00028 0.00023 -0.00004 3.56484 R8 4.04688 0.00005 0.00021 0.00012 0.00033 4.04721 R9 4.05366 -0.00003 -0.00007 -0.00011 -0.00018 4.05348 R10 4.05365 -0.00003 -0.00007 -0.00011 -0.00018 4.05348 A1 1.92468 0.00010 0.00034 0.00000 0.00034 1.92502 A2 1.92484 -0.00001 0.00019 0.00000 0.00019 1.92503 A3 1.90060 -0.00003 -0.00035 0.00005 -0.00030 1.90030 A4 1.90077 -0.00002 -0.00014 0.00013 -0.00001 1.90076 A5 1.90640 -0.00003 -0.00003 -0.00009 -0.00012 1.90628 A6 1.90637 0.00000 -0.00001 -0.00009 -0.00010 1.90627 A7 2.13095 -0.00003 -0.00050 0.00003 -0.00047 2.13047 A8 1.85735 -0.00001 -0.00006 -0.00001 -0.00007 1.85728 A9 1.85726 0.00000 0.00002 -0.00001 0.00001 1.85727 A10 1.85734 -0.00001 -0.00005 -0.00001 -0.00006 1.85728 A11 1.85726 0.00000 0.00002 -0.00001 0.00001 1.85727 A12 1.89484 0.00005 0.00073 0.00001 0.00074 1.89558 A13 1.90060 -0.00003 -0.00035 0.00005 -0.00030 1.90030 A14 1.92483 -0.00001 0.00019 0.00000 0.00019 1.92502 A15 1.92470 0.00009 0.00034 0.00000 0.00034 1.92503 A16 1.90638 0.00000 -0.00001 -0.00009 -0.00010 1.90627 A17 1.90639 -0.00003 -0.00003 -0.00009 -0.00012 1.90627 A18 1.90077 -0.00002 -0.00014 0.00013 -0.00001 1.90076 D1 1.04840 0.00003 0.00163 0.00009 0.00172 1.05012 D2 -3.10231 -0.00001 0.00114 0.00009 0.00123 -3.10108 D3 -1.08388 0.00005 0.00196 0.00009 0.00205 -1.08183 D4 -1.05157 0.00000 0.00147 -0.00007 0.00139 -1.05017 D5 1.08091 -0.00004 0.00097 -0.00007 0.00090 1.08180 D6 3.09934 0.00002 0.00179 -0.00007 0.00172 3.10106 D7 3.13998 0.00003 0.00159 0.00001 0.00159 3.14157 D8 -1.01073 -0.00001 0.00109 0.00000 0.00109 -1.00964 D9 1.00770 0.00004 0.00191 0.00001 0.00192 1.00961 D10 -3.14000 -0.00003 -0.00158 -0.00001 -0.00159 -3.14159 D11 1.05155 0.00000 -0.00146 0.00007 -0.00139 1.05016 D12 -1.04842 -0.00003 -0.00163 -0.00009 -0.00172 -1.05014 D13 1.01071 0.00001 -0.00108 -0.00001 -0.00109 1.00962 D14 -1.08093 0.00004 -0.00096 0.00007 -0.00089 -1.08182 D15 3.10228 0.00001 -0.00113 -0.00009 -0.00122 3.10107 D16 -1.00772 -0.00004 -0.00190 -0.00001 -0.00191 -1.00963 D17 -3.09936 -0.00002 -0.00178 0.00006 -0.00171 -3.10107 D18 1.08386 -0.00005 -0.00195 -0.00010 -0.00204 1.08181 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004819 0.001800 NO RMS Displacement 0.001501 0.001200 NO Predicted change in Energy=-3.342777D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -7.369320 1.147910 1.094013 2 6 0 -6.829552 1.912138 2.784253 3 14 0 -7.371840 1.149696 4.474493 4 17 0 -4.943172 1.924272 2.785654 5 17 0 -7.443003 3.696037 2.782853 6 17 0 -6.541879 2.323216 6.062213 7 17 0 -6.662737 -0.867742 4.642379 8 17 0 -9.510516 1.150640 4.639194 9 17 0 -9.507752 1.148656 0.926155 10 17 0 -6.659949 -0.869692 0.929284 11 17 0 -6.537020 2.319773 -0.493707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.931918 0.000000 3 Si 3.380482 1.931918 0.000000 4 Cl 3.057872 1.886420 3.057871 0.000000 5 Cl 3.057868 1.886430 3.057869 3.064036 0.000000 6 Cl 5.171945 3.316137 2.141691 3.667542 3.667542 7 Cl 4.141620 3.347864 2.145010 3.768246 4.989462 8 Cl 4.141623 3.347873 2.145009 4.989464 3.768244 9 Cl 2.145010 3.347863 4.141597 4.989460 3.768245 10 Cl 2.145009 3.347873 4.141646 3.768244 4.989466 11 Cl 2.141691 3.316137 5.171945 3.667557 3.667527 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.494675 0.000000 8 Cl 3.494671 3.490519 0.000000 9 Cl 6.046081 5.096105 3.713040 0.000000 10 Cl 6.046120 3.713097 5.096166 3.490519 0.000000 11 Cl 6.555923 6.046109 6.046092 3.494678 3.494668 11 11 Cl 0.000000 Stoichiometry CCl8Si2 Framework group C1[X(CCl8Si2)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 1.690241 -0.233390 -0.000001 2 6 0 0.000000 0.702233 0.000008 3 14 0 -1.690241 -0.233390 0.000004 4 17 0 0.000002 1.802929 1.532016 5 17 0 -0.000002 1.802920 -1.532020 6 17 0 -3.277961 1.203963 0.000004 7 17 0 -1.856529 -1.469301 1.745266 8 17 0 -1.856539 -1.469306 -1.745252 9 17 0 1.856501 -1.469327 -1.745248 10 17 0 1.856567 -1.469280 1.745271 11 17 0 3.277961 1.203963 -0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4109282 0.2547723 0.2485759 Standard basis: LANL2DZ (5D, 7F) There are 89 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 89 basis functions, 145 primitive gaussians, 89 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 334.9083164209 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2898 LenC2= 1036 LenP2D= 2615. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=9058803. SCF Done: E(RB3LYP) = -165.594126891 A.U. after 7 cycles Convg = 0.9737D-08 -V/T = 2.9222 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2898 LenC2= 1036 LenP2D= 2615. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000018820 -0.000026166 0.000019962 2 6 -0.000005109 -0.000004168 0.000000001 3 14 -0.000018315 -0.000026521 -0.000019968 4 17 0.000019053 -0.000003507 -0.000000039 5 17 -0.000008976 0.000015342 0.000000045 6 17 0.000005844 0.000008132 0.000012886 7 17 0.000000425 0.000010530 0.000003384 8 17 0.000009690 0.000003939 0.000003539 9 17 0.000009943 0.000003912 -0.000003768 10 17 0.000000533 0.000010299 -0.000003156 11 17 0.000005732 0.000008209 -0.000012887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026521 RMS 0.000011847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019031 RMS 0.000006923 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.68D-07 DEPred=-3.34D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 6.72D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 0 Eigenvalues --- 0.00239 0.00700 0.04270 0.05982 0.08063 Eigenvalues --- 0.08634 0.08861 0.08994 0.14422 0.15165 Eigenvalues --- 0.17473 0.17593 0.20441 0.20541 0.21004 Eigenvalues --- 0.21232 0.21232 0.21232 0.21232 0.23127 Eigenvalues --- 0.25000 0.25000 0.25000 0.26241 0.27567 Eigenvalues --- 0.29541 0.46764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.12513402D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.51638 -0.44014 -0.12189 0.08938 -0.04373 Iteration 1 RMS(Cart)= 0.00006842 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.65080 0.00000 -0.00003 0.00002 0.00000 3.65079 R2 4.05348 -0.00001 -0.00006 0.00000 -0.00006 4.05342 R3 4.05348 -0.00001 -0.00006 0.00000 -0.00006 4.05342 R4 4.04721 0.00002 0.00008 0.00003 0.00011 4.04732 R5 3.65080 0.00000 -0.00002 0.00002 0.00000 3.65079 R6 3.56482 0.00002 0.00010 -0.00002 0.00008 3.56490 R7 3.56484 0.00002 0.00009 -0.00002 0.00007 3.56491 R8 4.04721 0.00002 0.00008 0.00003 0.00011 4.04732 R9 4.05348 -0.00001 -0.00006 0.00000 -0.00006 4.05342 R10 4.05348 -0.00001 -0.00006 0.00000 -0.00006 4.05342 A1 1.92502 0.00001 0.00002 0.00001 0.00004 1.92506 A2 1.92503 0.00001 0.00002 0.00001 0.00003 1.92506 A3 1.90030 0.00000 0.00000 -0.00002 -0.00002 1.90028 A4 1.90076 0.00000 0.00006 0.00001 0.00008 1.90084 A5 1.90628 -0.00001 -0.00006 -0.00001 -0.00006 1.90621 A6 1.90627 -0.00001 -0.00005 -0.00001 -0.00006 1.90621 A7 2.13047 0.00000 -0.00003 0.00000 -0.00003 2.13044 A8 1.85728 0.00000 -0.00001 0.00000 -0.00001 1.85728 A9 1.85727 0.00000 -0.00001 0.00001 0.00000 1.85728 A10 1.85728 0.00000 -0.00001 0.00000 0.00000 1.85728 A11 1.85727 0.00000 -0.00001 0.00001 0.00000 1.85727 A12 1.89558 0.00000 0.00008 -0.00003 0.00004 1.89562 A13 1.90030 0.00000 0.00000 -0.00002 -0.00002 1.90028 A14 1.92502 0.00001 0.00002 0.00001 0.00003 1.92506 A15 1.92503 0.00001 0.00002 0.00001 0.00003 1.92507 A16 1.90627 -0.00001 -0.00006 -0.00001 -0.00006 1.90621 A17 1.90627 -0.00001 -0.00006 -0.00001 -0.00006 1.90621 A18 1.90076 0.00000 0.00006 0.00001 0.00008 1.90084 D1 1.05012 0.00000 0.00007 0.00002 0.00009 1.05021 D2 -3.10108 0.00000 0.00003 0.00003 0.00006 -3.10102 D3 -1.08183 0.00001 0.00011 0.00000 0.00011 -1.08173 D4 -1.05017 0.00000 -0.00004 -0.00001 -0.00005 -1.05022 D5 1.08180 -0.00001 -0.00008 0.00000 -0.00008 1.08172 D6 3.10106 0.00000 0.00000 -0.00003 -0.00003 3.10102 D7 3.14157 0.00000 0.00001 0.00001 0.00002 3.14159 D8 -1.00964 0.00000 -0.00002 0.00001 -0.00001 -1.00965 D9 1.00961 0.00000 0.00005 -0.00002 0.00004 1.00965 D10 -3.14159 0.00000 -0.00002 0.00000 -0.00002 3.14158 D11 1.05016 0.00000 0.00004 0.00002 0.00005 1.05021 D12 -1.05014 -0.00001 -0.00007 -0.00001 -0.00008 -1.05022 D13 1.00962 0.00000 0.00002 -0.00001 0.00002 1.00964 D14 -1.08182 0.00001 0.00008 0.00001 0.00009 -1.08174 D15 3.10107 0.00000 -0.00003 -0.00002 -0.00005 3.10101 D16 -1.00963 0.00000 -0.00006 0.00003 -0.00003 -1.00966 D17 -3.10107 0.00000 0.00000 0.00004 0.00004 -3.10103 D18 1.08181 -0.00001 -0.00011 0.00001 -0.00010 1.08172 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-5.982245D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9319 -DE/DX = 0.0 ! ! R2 R(1,9) 2.145 -DE/DX = 0.0 ! ! R3 R(1,10) 2.145 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1417 -DE/DX = 0.0 ! ! R5 R(2,3) 1.9319 -DE/DX = 0.0 ! ! R6 R(2,4) 1.8864 -DE/DX = 0.0 ! ! R7 R(2,5) 1.8864 -DE/DX = 0.0 ! ! R8 R(3,6) 2.1417 -DE/DX = 0.0 ! ! R9 R(3,7) 2.145 -DE/DX = 0.0 ! ! R10 R(3,8) 2.145 -DE/DX = 0.0 ! ! A1 A(2,1,9) 110.2958 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.2963 -DE/DX = 0.0 ! ! A3 A(2,1,11) 108.8792 -DE/DX = 0.0 ! ! A4 A(9,1,10) 108.9056 -DE/DX = 0.0 ! ! A5 A(9,1,11) 109.2216 -DE/DX = 0.0 ! ! A6 A(10,1,11) 109.2212 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.067 -DE/DX = 0.0 ! ! A8 A(1,2,4) 106.4144 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.4138 -DE/DX = 0.0 ! ! A10 A(3,2,4) 106.4144 -DE/DX = 0.0 ! ! A11 A(3,2,5) 106.4139 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.6087 -DE/DX = 0.0 ! ! A13 A(2,3,6) 108.8792 -DE/DX = 0.0 ! ! A14 A(2,3,7) 110.2958 -DE/DX = 0.0 ! ! A15 A(2,3,8) 110.2963 -DE/DX = 0.0 ! ! A16 A(6,3,7) 109.2215 -DE/DX = 0.0 ! ! A17 A(6,3,8) 109.2214 -DE/DX = 0.0 ! ! A18 A(7,3,8) 108.9056 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 60.1677 -DE/DX = 0.0 ! ! D2 D(9,1,2,4) -177.679 -DE/DX = 0.0 ! ! D3 D(9,1,2,5) -61.9844 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -60.1706 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 61.9828 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 177.6774 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 179.9987 -DE/DX = 0.0 ! ! D8 D(11,1,2,4) -57.848 -DE/DX = 0.0 ! ! D9 D(11,1,2,5) 57.8466 -DE/DX = 0.0 ! ! D10 D(1,2,3,6) 180.0004 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) 60.1696 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) -60.1687 -DE/DX = 0.0 ! ! D13 D(4,2,3,6) 57.847 -DE/DX = 0.0 ! ! D14 D(4,2,3,7) -61.9838 -DE/DX = 0.0 ! ! D15 D(4,2,3,8) 177.678 -DE/DX = 0.0 ! ! D16 D(5,2,3,6) -57.8476 -DE/DX = 0.0 ! ! D17 D(5,2,3,7) -177.6784 -DE/DX = 0.0 ! ! D18 D(5,2,3,8) 61.9834 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -7.369320 1.147910 1.094013 2 6 0 -6.829552 1.912138 2.784253 3 14 0 -7.371840 1.149696 4.474493 4 17 0 -4.943172 1.924272 2.785654 5 17 0 -7.443003 3.696037 2.782853 6 17 0 -6.541879 2.323216 6.062213 7 17 0 -6.662737 -0.867742 4.642379 8 17 0 -9.510516 1.150640 4.639194 9 17 0 -9.507752 1.148656 0.926155 10 17 0 -6.659949 -0.869692 0.929284 11 17 0 -6.537020 2.319773 -0.493707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.931918 0.000000 3 Si 3.380482 1.931918 0.000000 4 Cl 3.057872 1.886420 3.057871 0.000000 5 Cl 3.057868 1.886430 3.057869 3.064036 0.000000 6 Cl 5.171945 3.316137 2.141691 3.667542 3.667542 7 Cl 4.141620 3.347864 2.145010 3.768246 4.989462 8 Cl 4.141623 3.347873 2.145009 4.989464 3.768244 9 Cl 2.145010 3.347863 4.141597 4.989460 3.768245 10 Cl 2.145009 3.347873 4.141646 3.768244 4.989466 11 Cl 2.141691 3.316137 5.171945 3.667557 3.667527 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.494675 0.000000 8 Cl 3.494671 3.490519 0.000000 9 Cl 6.046081 5.096105 3.713040 0.000000 10 Cl 6.046120 3.713097 5.096166 3.490519 0.000000 11 Cl 6.555923 6.046109 6.046092 3.494678 3.494668 11 11 Cl 0.000000 Stoichiometry CCl8Si2 Framework group C1[X(CCl8Si2)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 1.690241 -0.233390 -0.000001 2 6 0 0.000000 0.702233 0.000008 3 14 0 -1.690241 -0.233390 0.000004 4 17 0 0.000002 1.802929 1.532016 5 17 0 -0.000002 1.802920 -1.532020 6 17 0 -3.277961 1.203963 0.000004 7 17 0 -1.856529 -1.469301 1.745266 8 17 0 -1.856539 -1.469306 -1.745252 9 17 0 1.856501 -1.469327 -1.745248 10 17 0 1.856567 -1.469280 1.745271 11 17 0 3.277961 1.203963 -0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4109282 0.2547723 0.2485759 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.37214 -0.94870 -0.89966 -0.89675 -0.87421 Alpha occ. eigenvalues -- -0.86429 -0.86372 -0.86328 -0.86322 -0.72000 Alpha occ. eigenvalues -- -0.60854 -0.55819 -0.50408 -0.49803 -0.49600 Alpha occ. eigenvalues -- -0.46213 -0.45567 -0.45332 -0.45073 -0.39972 Alpha occ. eigenvalues -- -0.39022 -0.38928 -0.38479 -0.38401 -0.37715 Alpha occ. eigenvalues -- -0.37602 -0.37501 -0.37129 -0.36907 -0.36507 Alpha occ. eigenvalues -- -0.36342 -0.36092 -0.35446 -0.35411 -0.34584 Alpha virt. eigenvalues -- -0.12250 -0.11172 -0.10366 -0.10122 -0.03962 Alpha virt. eigenvalues -- -0.03337 -0.01985 0.01133 0.01334 0.03698 Alpha virt. eigenvalues -- 0.24638 0.25756 0.28267 0.30605 0.31800 Alpha virt. eigenvalues -- 0.31802 0.31915 0.33175 0.39695 0.61490 Alpha virt. eigenvalues -- 0.61876 0.63590 0.64347 0.65366 0.66917 Alpha virt. eigenvalues -- 0.67519 0.67973 0.68543 0.68944 0.69283 Alpha virt. eigenvalues -- 0.69397 0.70655 0.71483 0.72267 0.74455 Alpha virt. eigenvalues -- 0.74894 0.77360 0.77487 0.77808 0.78527 Alpha virt. eigenvalues -- 0.80117 0.81204 0.84842 1.01780 4.23085 Alpha virt. eigenvalues -- 6.22147 6.44075 6.52067 7.19400 8.13564 Alpha virt. eigenvalues -- 8.28064 9.16083 13.73233 14.21228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.673613 -0.154100 -0.105718 -0.043839 -0.043839 0.000137 2 C -0.154100 7.165598 -0.154100 0.128227 0.128229 -0.045280 3 Si -0.105718 -0.154100 2.673613 -0.043839 -0.043838 0.262314 4 Cl -0.043839 0.128227 -0.043839 6.944897 -0.064463 -0.002584 5 Cl -0.043839 0.128229 -0.043838 -0.064463 6.944900 -0.002584 6 Cl 0.000137 -0.045280 0.262314 -0.002584 -0.002584 7.045704 7 Cl -0.003549 -0.040361 0.249591 -0.001196 0.000462 -0.033756 8 Cl -0.003549 -0.040360 0.249593 0.000462 -0.001196 -0.033756 9 Cl 0.249591 -0.040360 -0.003549 0.000462 -0.001196 -0.000002 10 Cl 0.249593 -0.040360 -0.003549 -0.001196 0.000462 -0.000002 11 Cl 0.262314 -0.045280 0.000137 -0.002583 -0.002584 -0.000001 7 8 9 10 11 1 Si -0.003549 -0.003549 0.249591 0.249593 0.262314 2 C -0.040361 -0.040360 -0.040360 -0.040360 -0.045280 3 Si 0.249591 0.249593 -0.003549 -0.003549 0.000137 4 Cl -0.001196 0.000462 0.000462 -0.001196 -0.002583 5 Cl 0.000462 -0.001196 -0.001196 0.000462 -0.002584 6 Cl -0.033756 -0.033756 -0.000002 -0.000002 -0.000001 7 Cl 7.057011 -0.033415 -0.000051 -0.002796 -0.000002 8 Cl -0.033415 7.057009 -0.002797 -0.000051 -0.000002 9 Cl -0.000051 -0.002797 7.057010 -0.033415 -0.033756 10 Cl -0.002796 -0.000051 -0.033415 7.057009 -0.033757 11 Cl -0.000002 -0.000002 -0.033756 -0.033757 7.045704 Mulliken atomic charges: 1 1 Si 0.919345 2 C -0.861854 3 Si 0.919345 4 Cl 0.085652 5 Cl 0.085647 6 Cl -0.190190 7 Cl -0.191939 8 Cl -0.191937 9 Cl -0.191938 10 Cl -0.191938 11 Cl -0.190190 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.919345 2 C -0.861854 3 Si 0.919345 4 Cl 0.085652 5 Cl 0.085647 6 Cl -0.190190 7 Cl -0.191939 8 Cl -0.191937 9 Cl -0.191938 10 Cl -0.191938 11 Cl -0.190190 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2143.9847 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4318 Z= 0.0000 Tot= 0.4318 Quadrupole moment (field-independent basis, Debye-Ang): XX= -134.5117 YY= -131.9023 ZZ= -131.2649 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9521 YY= 0.6573 ZZ= 1.2948 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 6.3310 ZZZ= -0.0002 XYY= 0.0000 XXY= -3.4852 XXZ= -0.0001 XZZ= 0.0000 YZZ= 11.0739 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3200.7471 YYYY= -1463.7062 ZZZZ= -1333.6866 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0005 ZZZX= 0.0004 ZZZY= 0.0002 XXYY= -782.4271 XXZZ= -767.5541 YYZZ= -455.8971 XXYZ= 0.0003 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 3.349083164209D+02 E-N=-1.011960789442D+03 KE= 8.614949910335D+01 1|1|UNPC-CHWS-LAP15|FOpt|RB3LYP|LANL2DZ|C1Cl8Si2|SH1308|01-Nov-2010|0| |# opt=maxcycle=50 b3lyp/lanl2dz geom=connectivity||Title Card Require d||0,1|Si,-7.3693203213,1.1479103215,1.094012896|C,-6.8295520895,1.912 1377042,2.7842532576|Si,-7.3718401893,1.1496958343,4.4744934204|Cl,-4. 9431720092,1.9242716018,2.7856535167|Cl,-7.4430029858,3.6960367581,2.7 828531565|Cl,-6.5418787621,2.3232161102,6.0622133577|Cl,-6.6627374446, -0.8677422981,4.642378754|Cl,-9.5105163574,1.1506397272,4.6391941085|C l,-9.5077524191,1.148655532,0.9261554569|Cl,-6.6599491631,-0.869692243 6,0.9292837678|Cl,-6.5370199259,2.3197733245,-0.4937067206||Version=IA 32W-G09RevB.01|State=1-A|HF=-165.5941269|RMSD=9.737e-009|RMSF=1.185e-0 05|Dipole=0.0982304,0.1385825,0.|Quadrupole=0.8042092,0.6471123,-1.451 3215,-0.2235648,0.001792,-0.0012696|PG=C01 [X(C1Cl8Si2)]||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 11 minutes 46.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 01 13:45:04 2010.