Entering Gaussian System, Link 0=/apps/gaussian/g09/g09/g03 Initial command: /apps/gaussian/g09/g03/l1.exe /var/condor/execute/dir_3587/Gau-3625.inp -scrdir=/var/condor/execute/dir_3587/ Entering Link 1 = /apps/gaussian/g09/g03/l1.exe PID= 3626. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: EM64L-G09RevB.01 12-Aug-2010 28-Oct-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=6280MB %NoSave %Chk=chk.chk ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 1/14=-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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-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; ------------- anti_Si2H2Cl4 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si -1.80328 -0.37705 0. Si -1.02327 0.72603 -1.9106 H -3.27328 -0.37703 0. H 0.44673 0.72601 -1.9106 Cl -1.0833 -2.41353 0. Cl -1.08327 0.64118 1.76363 Cl -1.74324 2.7625 -1.9106 Cl -1.74328 -0.2922 -3.67423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.34 estimate D2E/DX2 ! ! R2 R(1,3) 1.47 estimate D2E/DX2 ! ! R3 R(1,5) 2.16 estimate D2E/DX2 ! ! R4 R(1,6) 2.16 estimate D2E/DX2 ! ! R5 R(2,4) 1.47 estimate D2E/DX2 ! ! R6 R(2,7) 2.16 estimate D2E/DX2 ! ! R7 R(2,8) 2.16 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.4713 estimate D2E/DX2 ! ! A4 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A10 A(4,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(4,2,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.4713 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,7) 60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,8) -60.0 estimate D2E/DX2 ! ! D4 D(5,1,2,4) -60.0 estimate D2E/DX2 ! ! D5 D(5,1,2,7) 180.0 estimate D2E/DX2 ! ! D6 D(5,1,2,8) 60.0 estimate D2E/DX2 ! ! D7 D(6,1,2,4) 60.0 estimate D2E/DX2 ! ! D8 D(6,1,2,7) -60.0 estimate D2E/DX2 ! ! D9 D(6,1,2,8) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.803279 -0.377049 0.000000 2 14 0 -1.023265 0.726027 -1.910602 3 1 0 -3.273279 -0.377031 0.000000 4 1 0 0.446735 0.726009 -1.910603 5 17 0 -1.083303 -2.413525 0.000000 6 17 0 -1.083266 0.641175 1.763633 7 17 0 -1.743240 2.762504 -1.910602 8 17 0 -1.743278 -0.292199 -3.674234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.340000 0.000000 3 H 1.470000 3.151143 0.000000 4 H 3.151143 1.470000 4.324997 0.000000 5 Cl 2.160000 3.675704 2.990535 3.980967 0.000000 6 Cl 2.160000 3.675705 2.990535 3.980968 3.527265 7 Cl 3.675704 2.160000 3.980967 2.990535 5.556725 8 Cl 3.675704 2.160000 3.980967 2.990535 4.293669 6 7 8 6 Cl 0.000000 7 Cl 4.293670 0.000000 8 Cl 5.556726 3.527266 0.000000 Stoichiometry Cl4H2Si2 Framework group C1[X(Cl4H2Si2)] Deg. of freedom 18 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 1.060670 0.000000 -0.493840 2 14 0 -1.060671 0.000000 0.493840 3 1 0 0.919902 0.000000 -1.957085 4 1 0 -0.919903 0.000000 1.957085 5 17 0 2.143171 1.763633 0.125344 6 17 0 2.143174 -1.763632 0.125344 7 17 0 -2.143172 -1.763633 -0.125344 8 17 0 -2.143173 1.763632 -0.125344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1020018 0.6916435 0.4424498 Standard basis: LANL2DZ (5D, 7F) There are 52 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 80 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 96.3168427707 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 940. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 1.92D+01 ExpMxC= 1.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2027173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.8710776485 A.U. after 11 cycles Convg = 0.7464D-09 -V/T = 3.5625 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.86884 -0.86318 -0.84415 -0.84178 -0.61764 Alpha occ. eigenvalues -- -0.55283 -0.45588 -0.44050 -0.43502 -0.42929 Alpha occ. eigenvalues -- -0.42345 -0.36778 -0.36088 -0.35764 -0.35632 Alpha occ. eigenvalues -- -0.35415 -0.35047 -0.34547 -0.32388 Alpha virt. eigenvalues -- -0.09991 -0.08607 -0.04279 -0.01785 0.00402 Alpha virt. eigenvalues -- 0.04443 0.10617 0.23692 0.25966 0.26083 Alpha virt. eigenvalues -- 0.28044 0.28148 0.29739 0.64684 0.65912 Alpha virt. eigenvalues -- 0.68422 0.70499 0.70632 0.71509 0.72016 Alpha virt. eigenvalues -- 0.74215 0.74755 0.75033 0.75153 0.75348 Alpha virt. eigenvalues -- 1.00063 1.04675 4.55672 6.12383 6.21707 Alpha virt. eigenvalues -- 6.57942 9.87739 12.88705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.693810 0.116178 0.297077 -0.032218 0.221848 0.221848 2 Si 0.116178 2.693811 -0.032218 0.297078 -0.026610 -0.026610 3 H 0.297077 -0.032218 0.802968 0.000267 -0.024340 -0.024340 4 H -0.032218 0.297078 0.000267 0.802968 0.000481 0.000481 5 Cl 0.221848 -0.026610 -0.024340 0.000481 7.113190 -0.027793 6 Cl 0.221848 -0.026610 -0.024340 0.000481 -0.027793 7.113190 7 Cl -0.026610 0.221848 0.000481 -0.024340 0.000097 0.000277 8 Cl -0.026610 0.221848 0.000481 -0.024340 0.000277 0.000097 7 8 1 Si -0.026610 -0.026610 2 Si 0.221848 0.221848 3 H 0.000481 0.000481 4 H -0.024340 -0.024340 5 Cl 0.000097 0.000277 6 Cl 0.000277 0.000097 7 Cl 7.113190 -0.027793 8 Cl -0.027793 7.113190 Mulliken atomic charges: 1 1 Si 0.534676 2 Si 0.534676 3 H -0.020377 4 H -0.020377 5 Cl -0.257150 6 Cl -0.257150 7 Cl -0.257150 8 Cl -0.257150 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.514299 2 Si 0.514299 5 Cl -0.257150 6 Cl -0.257150 7 Cl -0.257150 8 Cl -0.257150 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1021.5688 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.7130 YY= -83.3389 ZZ= -70.3024 XY= 0.0000 XZ= -3.1020 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2616 YY= -3.8874 ZZ= 9.1490 XY= 0.0000 XZ= -3.1020 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1655.5944 YYYY= -1006.0957 ZZZZ= -169.8307 XXXY= 0.0000 XXXZ= -0.7851 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.8415 ZZZY= 0.0000 XXYY= -470.0830 XXZZ= -290.8086 YYZZ= -193.8432 XXYZ= 0.0000 YYXZ= 5.3710 ZZXY= 0.0000 N-N= 9.631684277066D+01 E-N=-3.295504043497D+02 KE= 2.687692440378D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 940. 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 -0.006657473 0.002497697 -0.004325986 2 14 0.006657495 -0.002497608 0.004326091 3 1 -0.001461392 -0.001892966 0.003278758 4 1 0.001461389 0.001892968 -0.003278757 5 17 0.001009041 -0.001941099 -0.000381387 6 17 0.001009067 0.001300812 0.001490277 7 17 -0.001009024 0.001941009 0.000381362 8 17 -0.001009104 -0.001300813 -0.001490359 ------------------------------------------------------------------- Cartesian Forces: Max 0.006657495 RMS 0.002822630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008376095 RMS 0.002833344 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00240 0.06085 0.06085 0.07532 0.07532 Eigenvalues --- 0.13294 0.16000 0.16000 0.18253 0.18253 Eigenvalues --- 0.21232 0.21232 0.21232 0.21232 0.23463 Eigenvalues --- 0.23463 0.24168 0.24168 RFO step: Lambda=-1.43720477D-03 EMin= 2.40369062D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03092268 RMS(Int)= 0.00051871 Iteration 2 RMS(Cart)= 0.00049493 RMS(Int)= 0.00012145 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42196 0.00210 0.00000 0.01563 0.01563 4.43759 R2 2.77790 0.00146 0.00000 0.00794 0.00794 2.78584 R3 4.08181 0.00217 0.00000 0.01014 0.01014 4.09194 R4 4.08181 0.00217 0.00000 0.01014 0.01014 4.09194 R5 2.77790 0.00146 0.00000 0.00794 0.00794 2.78584 R6 4.08181 0.00217 0.00000 0.01014 0.01014 4.09194 R7 4.08181 0.00217 0.00000 0.01014 0.01014 4.09194 A1 1.91063 0.00838 0.00000 0.05537 0.05534 1.96598 A2 1.91063 -0.00254 0.00000 -0.01444 -0.01461 1.89603 A3 1.91063 -0.00254 0.00000 -0.01444 -0.01461 1.89603 A4 1.91063 -0.00214 0.00000 -0.00978 -0.00981 1.90082 A5 1.91063 -0.00214 0.00000 -0.00979 -0.00981 1.90082 A6 1.91063 0.00100 0.00000 -0.00692 -0.00725 1.90339 A7 1.91063 0.00838 0.00000 0.05537 0.05534 1.96598 A8 1.91063 -0.00254 0.00000 -0.01444 -0.01461 1.89603 A9 1.91063 -0.00254 0.00000 -0.01444 -0.01461 1.89603 A10 1.91063 -0.00214 0.00000 -0.00978 -0.00981 1.90082 A11 1.91063 -0.00214 0.00000 -0.00978 -0.00981 1.90082 A12 1.91063 0.00100 0.00000 -0.00692 -0.00725 1.90339 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 1.04720 -0.00095 0.00000 -0.01308 -0.01300 1.03420 D3 -1.04720 0.00095 0.00000 0.01308 0.01300 -1.03420 D4 -1.04720 0.00095 0.00000 0.01308 0.01300 -1.03420 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 1.04720 0.00190 0.00000 0.02616 0.02599 1.07319 D7 1.04720 -0.00095 0.00000 -0.01308 -0.01300 1.03420 D8 -1.04720 -0.00190 0.00000 -0.02616 -0.02599 -1.07319 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008376 0.000450 NO RMS Force 0.002833 0.000300 NO Maximum Displacement 0.075789 0.001800 NO RMS Displacement 0.030654 0.001200 NO Predicted change in Energy=-7.226151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.827668 -0.374795 -0.003903 2 14 0 -0.998875 0.723773 -1.906699 3 1 0 -3.300995 -0.400186 0.040106 4 1 0 0.474452 0.749164 -1.950708 5 17 0 -1.090452 -2.410799 -0.004397 6 17 0 -1.090415 0.643621 1.759073 7 17 0 -1.736092 2.759777 -1.906205 8 17 0 -1.736129 -0.294644 -3.669674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.348272 0.000000 3 H 1.474203 3.217622 0.000000 4 H 3.217622 1.474203 4.420220 0.000000 5 Cl 2.165363 3.667790 2.988486 4.027706 0.000000 6 Cl 2.165363 3.667790 2.988486 4.027707 3.526940 7 Cl 3.667790 2.165363 4.027706 2.988486 5.546943 8 Cl 3.667790 2.165363 4.027706 2.988486 4.281269 6 7 8 6 Cl 0.000000 7 Cl 4.281270 0.000000 8 Cl 5.546943 3.526941 0.000000 Stoichiometry Cl4H2Si2 Framework group C1[X(Cl4H2Si2)] Deg. of freedom 18 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 1.056763 0.000000 -0.511710 2 14 0 -1.056763 0.000000 0.511710 3 1 0 0.974593 0.000000 -1.983621 4 1 0 -0.974594 0.000000 1.983622 5 17 0 2.136633 1.763470 0.130825 6 17 0 2.136634 -1.763470 0.130824 7 17 0 -2.136633 -1.763471 -0.130824 8 17 0 -2.136634 1.763470 -0.130825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0988202 0.6942621 0.4440999 Standard basis: LANL2DZ (5D, 7F) There are 52 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 80 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 96.2453230810 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 940. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 1.92D+01 ExpMxC= 1.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2027173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.8720089861 A.U. after 9 cycles Convg = 0.5968D-09 -V/T = 3.5642 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 940. 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 -0.003357350 0.001272418 -0.002203852 2 14 0.003357360 -0.001272394 0.002203894 3 1 0.000512641 -0.000521841 0.000903846 4 1 -0.000512640 0.000521837 -0.000903845 5 17 0.000556647 -0.001266728 -0.000420832 6 17 0.000556678 0.000997811 0.000886583 7 17 -0.000556647 0.001266704 0.000420821 8 17 -0.000556690 -0.000997807 -0.000886614 ------------------------------------------------------------------- Cartesian Forces: Max 0.003357360 RMS 0.001392930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002566117 RMS 0.001073494 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.31D-04 DEPred=-7.23D-04 R= 1.29D+00 SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D-01 3.0413D-01 Trust test= 1.29D+00 RLast= 1.01D-01 DXMaxT set to 3.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.05801 0.05801 0.07080 0.07784 Eigenvalues --- 0.12249 0.13524 0.16000 0.18253 0.18653 Eigenvalues --- 0.20937 0.21232 0.21232 0.21232 0.23212 Eigenvalues --- 0.23212 0.23309 0.24007 RFO step: Lambda=-8.19026816D-05 EMin= 2.40369062D-03 Quartic linear search produced a step of 0.47681. Iteration 1 RMS(Cart)= 0.01548737 RMS(Int)= 0.00016943 Iteration 2 RMS(Cart)= 0.00015229 RMS(Int)= 0.00011030 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.43759 -0.00029 0.00745 -0.00948 -0.00202 4.43557 R2 2.78584 -0.00048 0.00379 -0.00707 -0.00329 2.78255 R3 4.09194 0.00138 0.00483 0.00547 0.01031 4.10225 R4 4.09194 0.00138 0.00483 0.00547 0.01031 4.10225 R5 2.78584 -0.00048 0.00379 -0.00707 -0.00329 2.78255 R6 4.09194 0.00138 0.00483 0.00547 0.01031 4.10225 R7 4.09194 0.00138 0.00483 0.00547 0.01031 4.10225 A1 1.96598 0.00257 0.02639 0.00203 0.02844 1.99442 A2 1.89603 -0.00140 -0.00696 -0.00432 -0.01141 1.88462 A3 1.89603 -0.00140 -0.00696 -0.00432 -0.01141 1.88462 A4 1.90082 -0.00038 -0.00468 0.00111 -0.00354 1.89728 A5 1.90082 -0.00038 -0.00468 0.00111 -0.00354 1.89728 A6 1.90339 0.00100 -0.00346 0.00452 0.00077 1.90415 A7 1.96598 0.00257 0.02639 0.00203 0.02844 1.99442 A8 1.89603 -0.00140 -0.00696 -0.00432 -0.01141 1.88462 A9 1.89603 -0.00140 -0.00696 -0.00432 -0.01141 1.88462 A10 1.90082 -0.00038 -0.00468 0.00111 -0.00354 1.89728 A11 1.90082 -0.00038 -0.00468 0.00111 -0.00354 1.89728 A12 1.90339 0.00100 -0.00346 0.00452 0.00077 1.90415 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 1.03420 -0.00020 -0.00620 0.00026 -0.00585 1.02835 D3 -1.03420 0.00020 0.00620 -0.00026 0.00585 -1.02835 D4 -1.03420 0.00020 0.00620 -0.00026 0.00585 -1.02835 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 1.07319 0.00040 0.01239 -0.00052 0.01170 1.08489 D7 1.03420 -0.00020 -0.00620 0.00026 -0.00585 1.02835 D8 -1.07319 -0.00040 -0.01239 0.00052 -0.01169 -1.08489 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.002566 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.028885 0.001800 NO RMS Displacement 0.015427 0.001200 NO Predicted change in Energy=-1.376901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.841162 -0.371916 -0.008891 2 14 0 -0.985381 0.720893 -1.901711 3 1 0 -3.311755 -0.409011 0.055391 4 1 0 0.485211 0.757989 -1.965994 5 17 0 -1.092969 -2.409709 -0.016132 6 17 0 -1.092932 0.653239 1.752261 7 17 0 -1.733574 2.758687 -1.894469 8 17 0 -1.733612 -0.304262 -3.662863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.347202 0.000000 3 H 1.472464 3.243292 0.000000 4 H 3.243293 1.472464 4.456999 0.000000 5 Cl 2.170818 3.656180 2.988465 4.040659 0.000000 6 Cl 2.170818 3.656180 2.988464 4.040659 3.536788 7 Cl 3.656180 2.170818 4.040659 2.988465 5.536321 8 Cl 3.656180 2.170818 4.040658 2.988465 4.259340 6 7 8 6 Cl 0.000000 7 Cl 4.259340 0.000000 8 Cl 5.536321 3.536788 0.000000 Stoichiometry Cl4H2Si2 Framework group C1[X(Cl4H2Si2)] Deg. of freedom 18 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 -1.050928 0.000000 -0.522388 2 14 0 1.050928 0.000000 0.522388 3 1 0 -0.995461 0.000000 -1.993807 4 1 0 0.995461 0.000000 1.993807 5 17 0 -2.125461 -1.768394 0.133821 6 17 0 -2.125462 1.768394 0.133820 7 17 0 2.125461 1.768394 -0.133820 8 17 0 2.125462 -1.768394 -0.133821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0911321 0.7004737 0.4459932 Standard basis: LANL2DZ (5D, 7F) There are 52 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 80 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 96.2491004646 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 940. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 1.92D+01 ExpMxC= 1.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2027173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.8721611922 A.U. after 13 cycles Convg = 0.2788D-09 -V/T = 3.5650 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 940. 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 -0.000019731 0.000115631 -0.000200305 2 14 0.000019732 -0.000115634 0.000200308 3 1 0.000023051 0.000013806 -0.000023916 4 1 -0.000023050 -0.000013810 0.000023918 5 17 0.000032180 -0.000234654 -0.000154013 6 17 0.000032193 0.000250713 0.000126216 7 17 -0.000032183 0.000234658 0.000154010 8 17 -0.000032191 -0.000250710 -0.000126218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250713 RMS 0.000133797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000345675 RMS 0.000174076 Search for a local minimum. Step number 3 out of a maximum of 38 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 DE= -1.52D-04 DEPred=-1.38D-04 R= 1.11D+00 SS= 1.41D+00 RLast= 5.52D-02 DXNew= 5.1149D-01 1.6570D-01 Trust test= 1.11D+00 RLast= 5.52D-02 DXMaxT set to 3.04D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.05664 0.05664 0.07242 0.07959 Eigenvalues --- 0.11328 0.13650 0.16000 0.18253 0.18601 Eigenvalues --- 0.20713 0.21232 0.21232 0.21232 0.22982 Eigenvalues --- 0.23091 0.23091 0.23917 RFO step: Lambda=-4.22143936D-06 EMin= 2.40369062D-03 Quartic linear search produced a step of 0.05259. Iteration 1 RMS(Cart)= 0.00226697 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.43557 -0.00030 -0.00011 -0.00200 -0.00211 4.43346 R2 2.78255 -0.00002 -0.00017 0.00012 -0.00005 2.78250 R3 4.10225 0.00023 0.00054 0.00083 0.00137 4.10362 R4 4.10225 0.00023 0.00054 0.00083 0.00137 4.10362 R5 2.78255 -0.00002 -0.00017 0.00012 -0.00005 2.78250 R6 4.10225 0.00023 0.00054 0.00083 0.00137 4.10362 R7 4.10225 0.00023 0.00054 0.00083 0.00137 4.10362 A1 1.99442 0.00000 0.00150 -0.00099 0.00051 1.99493 A2 1.88462 -0.00023 -0.00060 -0.00045 -0.00105 1.88357 A3 1.88462 -0.00023 -0.00060 -0.00045 -0.00105 1.88357 A4 1.89728 0.00007 -0.00019 -0.00004 -0.00022 1.89706 A5 1.89728 0.00007 -0.00019 -0.00004 -0.00022 1.89706 A6 1.90415 0.00035 0.00004 0.00214 0.00217 1.90632 A7 1.99442 0.00000 0.00150 -0.00099 0.00051 1.99493 A8 1.88462 -0.00023 -0.00060 -0.00045 -0.00105 1.88357 A9 1.88462 -0.00023 -0.00060 -0.00045 -0.00105 1.88357 A10 1.89728 0.00007 -0.00019 -0.00004 -0.00022 1.89706 A11 1.89728 0.00007 -0.00019 -0.00004 -0.00022 1.89706 A12 1.90415 0.00035 0.00004 0.00214 0.00217 1.90632 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 1.02835 0.00008 -0.00031 0.00102 0.00071 1.02907 D3 -1.02835 -0.00008 0.00031 -0.00102 -0.00071 -1.02907 D4 -1.02835 -0.00008 0.00031 -0.00102 -0.00071 -1.02907 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 1.08489 -0.00016 0.00062 -0.00204 -0.00143 1.08346 D7 1.02835 0.00008 -0.00031 0.00102 0.00071 1.02907 D8 -1.08489 0.00016 -0.00062 0.00204 0.00143 -1.08346 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000174 0.000300 YES Maximum Displacement 0.005855 0.001800 NO RMS Displacement 0.002268 0.001200 NO Predicted change in Energy=-2.493189D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.841248 -0.371599 -0.009439 2 14 0 -0.985296 0.720577 -1.901163 3 1 0 -3.311794 -0.408873 0.055151 4 1 0 0.485250 0.757850 -1.965754 5 17 0 -1.093120 -2.410178 -0.019231 6 17 0 -1.093083 0.656157 1.751118 7 17 0 -1.733424 2.759156 -1.891371 8 17 0 -1.733462 -0.307179 -3.661720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.346087 0.000000 3 H 1.472435 3.242748 0.000000 4 H 3.242748 1.472435 4.456775 0.000000 5 Cl 2.171542 3.654439 2.988857 4.039382 0.000000 6 Cl 2.171542 3.654439 2.988857 4.039383 3.540698 7 Cl 3.654439 2.171542 4.039382 2.988857 5.535062 8 Cl 3.654439 2.171542 4.039382 2.988857 4.254453 6 7 8 6 Cl 0.000000 7 Cl 4.254453 0.000000 8 Cl 5.535062 3.540698 0.000000 Stoichiometry Cl4H2Si2 Framework group C1[X(Cl4H2Si2)] Deg. of freedom 18 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 -1.050296 0.000000 -0.522407 2 14 0 1.050296 0.000000 0.522407 3 1 0 -0.995203 0.000000 -1.993811 4 1 0 0.995203 0.000000 1.993811 5 17 0 -2.123007 -1.770349 0.133908 6 17 0 -2.123008 1.770349 0.133908 7 17 0 2.123007 1.770349 -0.133908 8 17 0 2.123008 -1.770349 -0.133908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0888472 0.7019616 0.4462161 Standard basis: LANL2DZ (5D, 7F) There are 52 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 80 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 96.2501506390 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 940. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 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) 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) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2027173. SCF Done: E(RB3LYP) = -68.8721643322 A.U. after 8 cycles Convg = 0.1488D-09 -V/T = 3.5651 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 940. 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 0.000046587 -0.000013544 0.000023441 2 14 -0.000046588 0.000013541 -0.000023442 3 1 0.000019193 0.000008693 -0.000015058 4 1 -0.000019193 -0.000008695 0.000015060 5 17 -0.000016725 -0.000033649 -0.000052118 6 17 -0.000016720 0.000061965 0.000003085 7 17 0.000016724 0.000033651 0.000052117 8 17 0.000016722 -0.000061963 -0.000003085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061965 RMS 0.000031399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000117009 RMS 0.000049071 Search for a local minimum. Step number 4 out of a maximum of 38 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 DE= -3.14D-06 DEPred=-2.49D-06 R= 1.26D+00 SS= 1.41D+00 RLast= 5.71D-03 DXNew= 5.1149D-01 1.7134D-02 Trust test= 1.26D+00 RLast= 5.71D-03 DXMaxT set to 3.04D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00240 0.05668 0.05668 0.06606 0.07969 Eigenvalues --- 0.10675 0.13545 0.16000 0.18253 0.18574 Eigenvalues --- 0.18927 0.21232 0.21232 0.21232 0.22275 Eigenvalues --- 0.23092 0.23092 0.23916 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.04354427D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35060 -0.35060 Iteration 1 RMS(Cart)= 0.00095084 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.43346 -0.00006 -0.00074 0.00018 -0.00056 4.43290 R2 2.78250 -0.00002 -0.00002 -0.00008 -0.00010 2.78240 R3 4.10362 0.00003 0.00048 -0.00025 0.00023 4.10385 R4 4.10362 0.00003 0.00048 -0.00025 0.00023 4.10385 R5 2.78250 -0.00002 -0.00002 -0.00008 -0.00010 2.78240 R6 4.10362 0.00003 0.00048 -0.00025 0.00023 4.10385 R7 4.10362 0.00003 0.00048 -0.00025 0.00023 4.10385 A1 1.99493 -0.00003 0.00018 -0.00049 -0.00031 1.99462 A2 1.88357 -0.00006 -0.00037 0.00013 -0.00024 1.88333 A3 1.88357 -0.00006 -0.00037 0.00013 -0.00024 1.88333 A4 1.89706 0.00002 -0.00008 -0.00008 -0.00016 1.89690 A5 1.89706 0.00002 -0.00008 -0.00008 -0.00016 1.89690 A6 1.90632 0.00012 0.00076 0.00044 0.00120 1.90752 A7 1.99493 -0.00003 0.00018 -0.00049 -0.00031 1.99462 A8 1.88357 -0.00006 -0.00037 0.00013 -0.00024 1.88333 A9 1.88357 -0.00006 -0.00037 0.00013 -0.00024 1.88333 A10 1.89706 0.00002 -0.00008 -0.00008 -0.00016 1.89690 A11 1.89706 0.00002 -0.00008 -0.00008 -0.00016 1.89690 A12 1.90632 0.00012 0.00076 0.00044 0.00120 1.90752 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 1.02907 0.00004 0.00025 0.00033 0.00058 1.02965 D3 -1.02907 -0.00004 -0.00025 -0.00033 -0.00058 -1.02965 D4 -1.02907 -0.00004 -0.00025 -0.00033 -0.00058 -1.02965 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 1.08346 -0.00007 -0.00050 -0.00066 -0.00116 1.08230 D7 1.02907 0.00004 0.00025 0.00033 0.00058 1.02965 D8 -1.08346 0.00007 0.00050 0.00066 0.00116 -1.08230 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.002355 0.001800 NO RMS Displacement 0.000951 0.001200 YES Predicted change in Energy=-3.309273D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.840981 -0.371572 -0.009487 2 14 0 -0.985563 0.720549 -1.901116 3 1 0 -3.311480 -0.408758 0.054953 4 1 0 0.484936 0.757736 -1.965555 5 17 0 -1.093311 -2.410443 -0.020477 6 17 0 -1.093274 0.657368 1.750725 7 17 0 -1.733232 2.759421 -1.890125 8 17 0 -1.733270 -0.308391 -3.661327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.345789 0.000000 3 H 1.472380 3.242133 0.000000 4 H 3.242133 1.472380 4.456000 0.000000 5 Cl 2.171665 3.653974 2.988763 4.038757 0.000000 6 Cl 2.171665 3.653975 2.988763 4.038757 3.542404 7 Cl 3.653974 2.171665 4.038757 2.988763 5.534671 8 Cl 3.653974 2.171665 4.038756 2.988763 4.252524 6 7 8 6 Cl 0.000000 7 Cl 4.252524 0.000000 8 Cl 5.534671 3.542404 0.000000 Stoichiometry Cl4H2Si2 Framework group C1[X(Cl4H2Si2)] Deg. of freedom 18 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 -1.050288 0.000000 -0.522089 2 14 0 1.050288 0.000000 0.522089 3 1 0 -0.995090 0.000000 -1.993434 4 1 0 0.995090 0.000000 1.993434 5 17 0 -2.122042 -1.771202 0.133895 6 17 0 -2.122042 1.771202 0.133895 7 17 0 2.122042 1.771202 -0.133895 8 17 0 2.122042 -1.771202 -0.133895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0879087 0.7025439 0.4462760 Standard basis: LANL2DZ (5D, 7F) There are 52 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 80 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 96.2513611875 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 940. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 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) 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) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2027173. SCF Done: E(RB3LYP) = -68.8721646919 A.U. after 7 cycles Convg = 0.3699D-09 -V/T = 3.5651 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 940. 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 0.000022516 -0.000020358 0.000035253 2 14 -0.000022517 0.000020357 -0.000035255 3 1 -0.000001631 -0.000001285 0.000002226 4 1 0.000001632 0.000001285 -0.000002225 5 17 -0.000012837 0.000015629 -0.000006414 6 17 -0.000012836 -0.000002258 -0.000016741 7 17 0.000012837 -0.000015629 0.000006413 8 17 0.000012837 0.000002259 0.000016741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035255 RMS 0.000016005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019044 RMS 0.000010085 Search for a local minimum. Step number 5 out of a maximum of 38 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= -3.60D-07 DEPred=-3.31D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.82D-03 DXMaxT set to 3.04D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00240 0.05559 0.05673 0.05673 0.07969 Eigenvalues --- 0.10313 0.13891 0.16000 0.18253 0.18701 Eigenvalues --- 0.19769 0.21232 0.21232 0.21232 0.22500 Eigenvalues --- 0.23095 0.23095 0.23917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.81606794D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.32609 -0.43360 0.10751 Iteration 1 RMS(Cart)= 0.00013532 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.43290 0.00002 0.00004 0.00009 0.00013 4.43303 R2 2.78240 0.00000 -0.00003 0.00004 0.00001 2.78241 R3 4.10385 -0.00002 -0.00007 -0.00004 -0.00011 4.10374 R4 4.10385 -0.00002 -0.00007 -0.00004 -0.00011 4.10374 R5 2.78240 0.00000 -0.00003 0.00004 0.00001 2.78241 R6 4.10385 -0.00002 -0.00007 -0.00004 -0.00011 4.10374 R7 4.10385 -0.00002 -0.00007 -0.00004 -0.00011 4.10374 A1 1.99462 0.00000 -0.00016 0.00010 -0.00006 1.99456 A2 1.88333 0.00000 0.00004 -0.00003 0.00000 1.88333 A3 1.88333 0.00000 0.00004 -0.00003 0.00000 1.88333 A4 1.89690 0.00000 -0.00003 -0.00005 -0.00008 1.89682 A5 1.89690 0.00000 -0.00003 -0.00005 -0.00008 1.89682 A6 1.90752 0.00001 0.00016 0.00006 0.00021 1.90773 A7 1.99462 0.00000 -0.00016 0.00010 -0.00006 1.99456 A8 1.88333 0.00000 0.00004 -0.00003 0.00000 1.88333 A9 1.88333 0.00000 0.00004 -0.00003 0.00000 1.88333 A10 1.89690 0.00000 -0.00003 -0.00005 -0.00008 1.89682 A11 1.89690 0.00000 -0.00003 -0.00005 -0.00008 1.89682 A12 1.90752 0.00001 0.00016 0.00006 0.00021 1.90773 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 1.02965 0.00001 0.00011 0.00002 0.00013 1.02978 D3 -1.02965 -0.00001 -0.00011 -0.00002 -0.00013 -1.02978 D4 -1.02965 -0.00001 -0.00011 -0.00002 -0.00013 -1.02978 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 1.08230 -0.00001 -0.00022 -0.00003 -0.00026 1.08204 D7 1.02965 0.00001 0.00011 0.00002 0.00013 1.02978 D8 -1.08230 0.00001 0.00022 0.00003 0.00026 -1.08204 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000236 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-1.169888D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3458 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4724 -DE/DX = 0.0 ! ! R3 R(1,5) 2.1717 -DE/DX = 0.0 ! ! R4 R(1,6) 2.1717 -DE/DX = 0.0 ! ! R5 R(2,4) 1.4724 -DE/DX = 0.0 ! ! R6 R(2,7) 2.1717 -DE/DX = 0.0 ! ! R7 R(2,8) 2.1717 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2831 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.9069 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.9069 -DE/DX = 0.0 ! ! A4 A(3,1,5) 108.6843 -DE/DX = 0.0 ! ! A5 A(3,1,6) 108.6843 -DE/DX = 0.0 ! ! A6 A(5,1,6) 109.2927 -DE/DX = 0.0 ! ! A7 A(1,2,4) 114.2831 -DE/DX = 0.0 ! ! A8 A(1,2,7) 107.9069 -DE/DX = 0.0 ! ! A9 A(1,2,8) 107.9069 -DE/DX = 0.0 ! ! A10 A(4,2,7) 108.6843 -DE/DX = 0.0 ! ! A11 A(4,2,8) 108.6843 -DE/DX = 0.0 ! ! A12 A(7,2,8) 109.2927 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) 58.9944 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) -58.9944 -DE/DX = 0.0 ! ! D4 D(5,1,2,4) -58.9944 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) -180.0 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 62.0112 -DE/DX = 0.0 ! ! D7 D(6,1,2,4) 58.9944 -DE/DX = 0.0 ! ! D8 D(6,1,2,7) -62.0111 -DE/DX = 0.0 ! ! D9 D(6,1,2,8) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.840981 -0.371572 -0.009487 2 14 0 -0.985563 0.720549 -1.901116 3 1 0 -3.311480 -0.408758 0.054953 4 1 0 0.484936 0.757736 -1.965555 5 17 0 -1.093311 -2.410443 -0.020477 6 17 0 -1.093274 0.657368 1.750725 7 17 0 -1.733232 2.759421 -1.890125 8 17 0 -1.733270 -0.308391 -3.661327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.345789 0.000000 3 H 1.472380 3.242133 0.000000 4 H 3.242133 1.472380 4.456000 0.000000 5 Cl 2.171665 3.653974 2.988763 4.038757 0.000000 6 Cl 2.171665 3.653975 2.988763 4.038757 3.542404 7 Cl 3.653974 2.171665 4.038757 2.988763 5.534671 8 Cl 3.653974 2.171665 4.038756 2.988763 4.252524 6 7 8 6 Cl 0.000000 7 Cl 4.252524 0.000000 8 Cl 5.534671 3.542404 0.000000 Stoichiometry Cl4H2Si2 Framework group C1[X(Cl4H2Si2)] Deg. of freedom 18 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 -1.050288 0.000000 -0.522089 2 14 0 1.050288 0.000000 0.522089 3 1 0 -0.995090 0.000000 -1.993434 4 1 0 0.995090 0.000000 1.993434 5 17 0 -2.122042 -1.771202 0.133895 6 17 0 -2.122042 1.771202 0.133895 7 17 0 2.122042 1.771202 -0.133895 8 17 0 2.122042 -1.771202 -0.133895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0879087 0.7025439 0.4462760 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.86625 -0.86023 -0.84193 -0.83940 -0.61745 Alpha occ. eigenvalues -- -0.55481 -0.45389 -0.44103 -0.43901 -0.42520 Alpha occ. eigenvalues -- -0.42150 -0.36531 -0.35917 -0.35655 -0.35496 Alpha occ. eigenvalues -- -0.35305 -0.34898 -0.34386 -0.32520 Alpha virt. eigenvalues -- -0.09846 -0.08678 -0.04399 -0.03567 -0.00295 Alpha virt. eigenvalues -- 0.04525 0.11475 0.23638 0.26043 0.26121 Alpha virt. eigenvalues -- 0.27729 0.27844 0.29743 0.64944 0.65974 Alpha virt. eigenvalues -- 0.68173 0.70672 0.71102 0.71752 0.71987 Alpha virt. eigenvalues -- 0.73416 0.74737 0.75135 0.75190 0.75474 Alpha virt. eigenvalues -- 1.02261 1.03718 4.48590 5.99314 6.17125 Alpha virt. eigenvalues -- 6.58899 9.92955 12.86967 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.685219 0.118735 0.305661 -0.027085 0.217063 0.217063 2 Si 0.118735 2.685219 -0.027085 0.305661 -0.027349 -0.027349 3 H 0.305661 -0.027085 0.784963 0.000156 -0.024496 -0.024496 4 H -0.027085 0.305661 0.000156 0.784963 0.000330 0.000330 5 Cl 0.217063 -0.027349 -0.024496 0.000330 7.121699 -0.026289 6 Cl 0.217063 -0.027349 -0.024496 0.000330 -0.026289 7.121699 7 Cl -0.027349 0.217063 0.000330 -0.024496 0.000107 0.000274 8 Cl -0.027349 0.217063 0.000330 -0.024496 0.000274 0.000107 7 8 1 Si -0.027349 -0.027349 2 Si 0.217063 0.217063 3 H 0.000330 0.000330 4 H -0.024496 -0.024496 5 Cl 0.000107 0.000274 6 Cl 0.000274 0.000107 7 Cl 7.121699 -0.026289 8 Cl -0.026289 7.121699 Mulliken atomic charges: 1 1 Si 0.538041 2 Si 0.538041 3 H -0.015363 4 H -0.015363 5 Cl -0.261339 6 Cl -0.261339 7 Cl -0.261339 8 Cl -0.261339 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.522678 2 Si 0.522678 5 Cl -0.261339 6 Cl -0.261339 7 Cl -0.261339 8 Cl -0.261339 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1017.9441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.9998 YY= -83.8592 ZZ= -69.8212 XY= 0.0000 XZ= 3.5050 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4397 YY= -4.2992 ZZ= 9.7389 XY= 0.0000 XZ= 3.5050 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1630.4124 YYYY= -1017.0284 ZZZZ= -173.0180 XXXY= 0.0000 XXXZ= 1.0794 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.8103 ZZZY= 0.0000 XXYY= -469.0983 XXZZ= -286.6844 YYZZ= -196.0335 XXYZ= 0.0000 YYXZ= -5.5631 ZZXY= 0.0000 N-N= 9.625136118751D+01 E-N=-3.294425177484D+02 KE= 2.684967836092D+01 1\1\GINC-CHWS-110\FOpt\RB3LYP\LANL2DZ\Cl4H2Si2\CONDOR_JOB\28-Oct-2010\ 0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9\\a nti_Si2H2Cl4\\0,1\Si,-1.8409806156,-0.3715719569,-0.009486709\Si,-0.98 55631985,0.7205494748,-1.9011155388\H,-3.3114799835,-0.4087583278,0.05 49527824\H,0.4849361604,0.7577356214,-1.9655553478\Cl,-1.0933111604,-2 .4104434892,-0.0204766757\Cl,-1.0932740853,0.6573684656,1.7507246364\C l,-1.7332323364,2.7594211178,-1.8901254566\Cl,-1.7332702408,-0.3083908 874,-3.6613267223\\Version=EM64L-G09RevB.01\State=1-A\HF=-68.8721647\R MSD=3.699e-10\RMSF=1.600e-05\Dipole=0.0000001,0.,0.\Quadrupole=6.69682 42,-3.2723995,-3.4244246,1.7769536,-3.0779848,0.131733\PG=C01 [X(Cl4H2 Si2)]\\@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 1 minutes 36.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 28 23:09:28 2010.