Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41313/Gau-3836.inp -scrdir=/home/scan-user-1/run/41313/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 3837. 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 14-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5326103.cx1/rwf ------------------------------------------------- # freq b3lyp/6-311g(d) geom=connectivity pop=full ------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------- SiS2Freq -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0. 0. 1.9337 S 0. 0. -1.9337 Si 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 1.933698 2 16 0 0.000000 0.000000 -1.933698 3 14 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 S 3.867396 0.000000 3 Si 1.933698 1.933698 0.000000 Stoichiometry S2Si Framework group D*H[O(Si),C*(S.S)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 1.933698 2 16 0 0.000000 0.000000 -1.933698 3 14 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2.1136794 2.1136794 Standard basis: 6-311G(d) (5D, 7F) There are 21 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 18 symmetry adapted basis functions of B1U symmetry. There are 11 symmetry adapted basis functions of B2U symmetry. There are 11 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 138 primitive gaussians, 81 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 157.6285811682 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 21 2 7 7 1 18 11 11 NBsUse= 78 1.00D-06 NBFU= 21 2 7 7 1 18 11 11 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.54D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 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 (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. 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=6480592. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1085.98624235 A.U. after 12 cycles Convg = 0.1737D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 78 NOA= 23 NOB= 23 NVA= 55 NVB= 55 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6338304. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 1.41D-14 1.11D-08 XBig12= 2.71D+02 1.02D+01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.41D-14 1.11D-08 XBig12= 9.01D+01 3.53D+00. 9 vectors produced by pass 2 Test12= 1.41D-14 1.11D-08 XBig12= 6.94D-01 2.35D-01. 9 vectors produced by pass 3 Test12= 1.41D-14 1.11D-08 XBig12= 9.71D-03 4.23D-02. 9 vectors produced by pass 4 Test12= 1.41D-14 1.11D-08 XBig12= 6.60D-05 3.57D-03. 7 vectors produced by pass 5 Test12= 1.41D-14 1.11D-08 XBig12= 1.22D-07 1.42D-04. 7 vectors produced by pass 6 Test12= 1.41D-14 1.11D-08 XBig12= 2.54D-09 2.44D-05. 2 vectors produced by pass 7 Test12= 1.41D-14 1.11D-08 XBig12= 1.40D-11 1.21D-06. 1 vectors produced by pass 8 Test12= 1.41D-14 1.11D-08 XBig12= 3.15D-13 1.32D-07. 1 vectors produced by pass 9 Test12= 1.41D-14 1.11D-08 XBig12= 1.82D-15 2.17D-08. Inverted reduced A of dimension 63 with in-core refinement. Isotropic polarizability for W= 0.000000 59.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTG) (DLTG) (SGG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -88.87212 -88.87212 -66.19358 -7.95889 -7.95886 Alpha occ. eigenvalues -- -5.92199 -5.92199 -5.91617 -5.91617 -5.91617 Alpha occ. eigenvalues -- -5.91617 -5.36622 -3.72538 -3.72538 -3.72149 Alpha occ. eigenvalues -- -0.76653 -0.73132 -0.47011 -0.37884 -0.33835 Alpha occ. eigenvalues -- -0.33835 -0.29183 -0.29183 Alpha virt. eigenvalues -- -0.09977 -0.08287 -0.08287 0.07439 0.11302 Alpha virt. eigenvalues -- 0.13000 0.13000 0.13601 0.19237 0.19237 Alpha virt. eigenvalues -- 0.20509 0.24561 0.24561 0.33913 0.40767 Alpha virt. eigenvalues -- 0.40767 0.51139 0.51142 0.54390 0.69267 Alpha virt. eigenvalues -- 0.70323 0.75683 0.75684 0.77443 0.77444 Alpha virt. eigenvalues -- 0.78732 0.78732 0.98493 0.98493 0.98735 Alpha virt. eigenvalues -- 1.08742 1.08742 1.16691 1.38246 1.55439 Alpha virt. eigenvalues -- 1.55439 1.56583 1.56583 1.63635 1.84129 Alpha virt. eigenvalues -- 5.20930 7.67850 7.71585 11.13376 11.13376 Alpha virt. eigenvalues -- 11.28957 17.19762 17.19762 17.20240 17.20240 Alpha virt. eigenvalues -- 17.23363 17.36646 140.62257 188.79827 188.88613 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -88.87212 -88.87212 -66.19358 -7.95889 -7.95886 1 1 S 1S 0.29054 0.29054 0.00000 -0.08458 -0.08458 2 2S 0.46271 0.46272 0.00001 -0.22636 -0.22634 3 3S 0.01082 0.01080 -0.00006 0.36559 0.36542 4 4S -0.00316 -0.00313 0.00012 0.41972 0.42018 5 5S 0.00121 0.00108 -0.00013 0.03848 0.03635 6 6S -0.00108 -0.00066 0.00009 -0.02108 -0.01392 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ -0.00006 -0.00006 0.00000 -0.00140 -0.00140 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00002 0.00002 0.00000 -0.00298 -0.00305 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PZ -0.00004 0.00000 -0.00007 -0.00062 -0.00008 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00007 -0.00005 0.00027 0.00052 -0.00127 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PZ 0.00016 0.00020 -0.00011 0.00315 0.00384 22 12D 0 -0.00001 0.00002 -0.00014 0.00026 0.00067 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 S 1S -0.29054 0.29054 0.00000 0.08458 -0.08458 28 2S -0.46271 0.46272 0.00001 0.22636 -0.22634 29 3S -0.01082 0.01080 -0.00006 -0.36559 0.36542 30 4S 0.00316 -0.00313 0.00012 -0.41972 0.42018 31 5S -0.00121 0.00108 -0.00013 -0.03848 0.03635 32 6S 0.00108 -0.00066 0.00009 0.02108 -0.01392 33 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 7PZ -0.00006 0.00006 0.00000 -0.00140 0.00140 36 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 8PZ 0.00002 -0.00002 0.00000 -0.00298 0.00305 39 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 9PZ -0.00004 0.00000 0.00007 -0.00062 0.00008 42 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 10PZ 0.00007 0.00005 -0.00027 0.00052 0.00127 45 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 11PZ 0.00016 -0.00020 0.00011 0.00315 -0.00384 48 12D 0 0.00001 0.00002 -0.00014 -0.00026 0.00067 49 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 50 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 51 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 52 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 53 3 Si 1S 0.00000 0.00000 0.41757 0.00000 0.00000 54 2S 0.00000 0.00001 0.64681 0.00000 0.00010 55 3S 0.00000 -0.00007 0.01392 0.00000 -0.00092 56 4S 0.00000 0.00014 -0.00468 0.00000 0.00217 57 5S 0.00000 -0.00023 0.00178 0.00000 -0.00433 58 6S 0.00000 0.00064 -0.00087 0.00000 0.01242 59 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 7PZ -0.00001 0.00000 0.00000 -0.00005 0.00000 62 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 8PZ 0.00002 0.00000 0.00000 0.00031 0.00000 65 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 9PZ 0.00000 0.00000 0.00000 -0.00026 0.00000 68 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 10PZ 0.00008 0.00000 0.00000 0.00076 0.00000 71 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 11PZ 0.00066 0.00000 0.00000 0.01211 0.00000 74 12D 0 0.00000 -0.00011 0.00019 0.00000 -0.00206 75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGU)--O (SGG)--O (PIU)--O (PIU)--O (PIG)--O Eigenvalues -- -5.92199 -5.92199 -5.91617 -5.91617 -5.91617 1 1 S 1S -0.00051 -0.00051 0.00000 0.00000 0.00000 2 2S -0.00137 -0.00137 0.00000 0.00000 0.00000 3 3S 0.00222 0.00226 0.00000 0.00000 0.00000 4 4S 0.00284 0.00273 0.00000 0.00000 0.00000 5 5S -0.00112 -0.00047 0.00000 0.00000 0.00000 6 6S 0.00321 0.00024 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 0.26733 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.26733 0.26733 9 7PZ 0.26710 0.26710 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 0.50029 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.50029 0.50029 12 8PZ 0.50004 0.50011 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00000 0.04167 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.04167 0.04165 15 9PZ 0.04285 0.04243 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 -0.00489 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 -0.00489 -0.00484 18 10PZ -0.00642 -0.00505 0.00000 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00187 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00187 0.00142 21 11PZ 0.00111 0.00130 0.00000 0.00000 0.00000 22 12D 0 -0.00025 -0.00045 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 -0.00031 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 -0.00031 -0.00028 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 S 1S 0.00051 -0.00051 0.00000 0.00000 0.00000 28 2S 0.00137 -0.00137 0.00000 0.00000 0.00000 29 3S -0.00222 0.00226 0.00000 0.00000 0.00000 30 4S -0.00284 0.00273 0.00000 0.00000 0.00000 31 5S 0.00112 -0.00047 0.00000 0.00000 0.00000 32 6S -0.00321 0.00024 0.00000 0.00000 0.00000 33 7PX 0.00000 0.00000 0.26733 0.00000 0.00000 34 7PY 0.00000 0.00000 0.00000 0.26733 -0.26733 35 7PZ 0.26710 -0.26710 0.00000 0.00000 0.00000 36 8PX 0.00000 0.00000 0.50029 0.00000 0.00000 37 8PY 0.00000 0.00000 0.00000 0.50029 -0.50029 38 8PZ 0.50004 -0.50011 0.00000 0.00000 0.00000 39 9PX 0.00000 0.00000 0.04167 0.00000 0.00000 40 9PY 0.00000 0.00000 0.00000 0.04167 -0.04165 41 9PZ 0.04285 -0.04243 0.00000 0.00000 0.00000 42 10PX 0.00000 0.00000 -0.00489 0.00000 0.00000 43 10PY 0.00000 0.00000 0.00000 -0.00489 0.00484 44 10PZ -0.00642 0.00505 0.00000 0.00000 0.00000 45 11PX 0.00000 0.00000 0.00187 0.00000 0.00000 46 11PY 0.00000 0.00000 0.00000 0.00187 -0.00142 47 11PZ 0.00111 -0.00130 0.00000 0.00000 0.00000 48 12D 0 0.00025 -0.00045 0.00000 0.00000 0.00000 49 12D+1 0.00000 0.00000 0.00031 0.00000 0.00000 50 12D-1 0.00000 0.00000 0.00000 0.00031 -0.00028 51 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 52 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 53 3 Si 1S 0.00000 0.00009 0.00000 0.00000 0.00000 54 2S 0.00000 0.00022 0.00000 0.00000 0.00000 55 3S 0.00000 -0.00033 0.00000 0.00000 0.00000 56 4S 0.00000 -0.00035 0.00000 0.00000 0.00000 57 5S 0.00000 -0.00132 0.00000 0.00000 0.00000 58 6S 0.00000 0.00081 0.00000 0.00000 0.00000 59 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 7PY 0.00000 0.00000 0.00000 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1.33778 37 8PY 1.33778 38 8PZ 1.34019 39 9PX 0.35660 40 9PY 0.35660 41 9PZ 0.31252 42 10PX 0.95952 43 10PY 0.95952 44 10PZ 0.68492 45 11PX 0.34431 46 11PY 0.34431 47 11PZ 0.12625 48 12D 0 0.01738 49 12D+1 0.00798 50 12D-1 0.00798 51 12D+2 0.00000 52 12D-2 0.00000 53 3 Si 1S 0.78758 54 2S 1.18217 55 3S 0.94929 56 4S 1.03631 57 5S 0.97176 58 6S 0.28863 59 7PX 0.65454 60 7PY 0.65454 61 7PZ 0.66584 62 8PX 1.29879 63 8PY 1.29879 64 8PZ 1.29277 65 9PX 0.16396 66 9PY 0.16396 67 9PZ 0.30112 68 10PX 0.43898 69 10PY 0.43898 70 10PZ 0.44095 71 11PX 0.11272 72 11PY 0.11272 73 11PZ -0.06910 74 12D 0 0.04133 75 12D+1 0.07271 76 12D-1 0.07271 77 12D+2 0.00000 78 12D-2 0.00000 Condensed to atoms (all electrons): 1 2 3 1 S 15.878156 -0.041465 0.477266 2 S -0.041465 15.878156 0.477266 3 Si 0.477266 0.477266 12.417552 Mulliken atomic charges: 1 1 S -0.313957 2 S -0.313957 3 Si 0.627915 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.313957 2 S -0.313957 3 Si 0.627915 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 S -0.460415 2 S -0.460415 3 Si 0.920829 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.460415 2 S -0.460415 3 Si 0.920829 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 518.1441 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= -38.9360 YY= -38.9360 ZZ= -44.3268 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7969 YY= 1.7969 ZZ= -3.5939 XY= 0.0000 XZ= 0.0000 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= -60.5861 YYYY= -60.5861 ZZZZ= -641.0092 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -20.1954 XXZZ= -126.2864 YYZZ= -126.2864 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.576285811682D+02 E-N=-2.899183220927D+03 KE= 1.084439455440D+03 Symmetry AG KE= 5.336737234155D+02 Symmetry B1G KE= 3.831156477682D-34 Symmetry B2G KE= 3.874385535507D+01 Symmetry B3G KE= 3.874385535507D+01 Symmetry AU KE= 6.807011203360D-35 Symmetry B1U KE= 3.480179549368D+02 Symmetry B2U KE= 6.263003318899D+01 Symmetry B3U KE= 6.263003318899D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -88.872118 121.052672 2 (SGG)--O -88.872117 121.052800 3 (SGG)--O -66.193580 92.133412 4 (SGU)--O -7.958888 18.422943 5 (SGG)--O -7.958859 18.423117 6 (SGU)--O -5.921993 17.570985 7 (SGG)--O -5.921988 17.571760 8 (PIU)--O -5.916174 17.590478 9 (PIU)--O -5.916174 17.590478 10 (PIG)--O -5.916174 17.590531 11 (PIG)--O -5.916174 17.590531 12 (SGG)--O -5.366220 13.029912 13 (PIU)--O -3.725378 12.213021 14 (PIU)--O -3.725378 12.213021 15 (SGU)--O -3.721491 12.207276 16 (SGG)--O -0.766531 2.341658 17 (SGU)--O -0.731322 2.576414 18 (SGG)--O -0.470107 2.284203 19 (SGU)--O -0.378839 2.178688 20 (PIU)--O -0.338348 1.511518 21 (PIU)--O -0.338348 1.511518 22 (PIG)--O -0.291834 1.781397 23 (PIG)--O -0.291834 1.781397 24 (SGG)--V -0.099766 1.989893 25 (PIU)--V -0.082868 1.598922 26 (PIU)--V -0.082868 1.598922 27 (SGU)--V 0.074387 0.681034 28 (SGG)--V 0.113025 0.710937 29 (PIU)--V 0.129999 0.711662 30 (PIU)--V 0.129999 0.711662 31 (SGU)--V 0.136011 0.759343 32 (PIG)--V 0.192373 0.959871 33 (PIG)--V 0.192373 0.959871 34 (SGG)--V 0.205088 1.908654 35 (PIU)--V 0.245611 1.049898 36 (PIU)--V 0.245611 1.049898 37 (SGU)--V 0.339128 2.732642 38 (PIG)--V 0.407667 1.784382 39 (PIG)--V 0.407667 1.784382 40 (DLTG)--V 0.511392 1.582969 41 (DLTG)--V 0.511420 1.582974 42 (SGG)--V 0.543899 1.988592 43 (SGG)--V 0.692669 2.826387 44 (SGU)--V 0.703231 2.865637 45 (DLTU)--V 0.756834 2.275000 46 (DLTU)--V 0.756837 2.275000 47 (DLTG)--V 0.774435 2.272758 48 (DLTG)--V 0.774440 2.272753 49 (PIU)--V 0.787322 2.502444 50 (PIU)--V 0.787322 2.502444 51 (PIG)--V 0.984928 2.591919 52 (PIG)--V 0.984928 2.591919 53 (SGU)--V 0.987346 2.523745 54 (PIU)--V 1.087420 3.870528 55 (PIU)--V 1.087420 3.870528 56 (SGU)--V 1.166908 4.576759 57 (SGG)--V 1.382465 4.455318 58 (PIU)--V 1.554387 5.913086 59 (PIU)--V 1.554387 5.913086 60 (PIG)--V 1.565825 5.821306 61 (PIG)--V 1.565825 5.821306 62 (SGG)--V 1.636347 5.120811 63 (SGU)--V 1.841285 5.825571 64 (SGG)--V 5.209304 21.091105 65 (SGG)--V 7.678501 30.546507 66 (SGU)--V 7.715850 30.670776 67 (PIU)--V 11.133758 36.628000 68 (PIU)--V 11.133758 36.628000 69 (SGU)--V 11.289566 36.762750 70 (PIG)--V 17.197615 55.548183 71 (PIG)--V 17.197615 55.548183 72 (PIU)--V 17.202401 55.551541 73 (PIU)--V 17.202401 55.551541 74 (SGG)--V 17.233630 55.600628 75 (SGU)--V 17.366457 55.689557 76 (SGG)--V 140.622570 365.507230 77 (SGG)--V 188.798268 486.808877 78 (SGU)--V 188.886133 486.909297 Total kinetic energy from orbitals= 1.084439455440D+03 Exact polarizability: 31.904 0.000 31.904 0.000 0.000 113.517 Approx polarizability: 44.693 0.000 44.693 0.000 0.000 252.206 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0045 0.0050 0.0050 5.1118 5.1118 171.1977 Low frequencies --- 171.1977 504.0141 902.4744 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 PIU PIU SGG Frequencies -- 171.1977 171.1977 504.0141 Red. masses -- 29.0830 29.0830 31.9721 Frc consts -- 0.5022 0.5022 4.7853 IR Inten -- 9.7509 9.7509 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 0.37 0.00 0.37 0.06 0.00 0.00 0.00 0.71 2 16 -0.06 0.37 0.00 0.37 0.06 0.00 0.00 0.00 -0.71 3 14 0.15 -0.84 0.00 -0.84 -0.15 0.00 0.00 0.00 0.00 4 SGU Frequencies -- 902.4744 Red. masses -- 29.0830 Frc consts -- 13.9559 IR Inten -- 177.0592 Atom AN X Y Z 1 16 0.00 0.00 0.37 2 16 0.00 0.00 0.37 3 14 0.00 0.00 -0.85 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 14 and mass 27.97693 Molecular mass: 91.92107 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 853.83865 853.83865 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperature (Kelvin) 0.10144 Rotational constant (GHZ): 2.113679 Zero-point vibrational energy 10460.6 (Joules/Mol) 2.50016 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 246.31 246.31 725.16 1298.46 (Kelvin) Zero-point correction= 0.003984 (Hartree/Particle) Thermal correction to Energy= 0.007834 Thermal correction to Enthalpy= 0.008778 Thermal correction to Gibbs Free Energy= -0.020479 Sum of electronic and zero-point Energies= -1085.982258 Sum of electronic and thermal Energies= -1085.978408 Sum of electronic and thermal Enthalpies= -1085.977464 Sum of electronic and thermal Free Energies= -1086.006722 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.916 10.462 61.577 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.467 Rotational 0.592 1.987 16.479 Vibrational 3.435 5.494 5.631 Vibration 1 0.626 1.878 2.422 Vibration 2 0.626 1.878 2.422 Vibration 3 0.859 1.241 0.648 Q Log10(Q) Ln(Q) Total Bot 0.262910D+10 9.419806 21.689906 Total V=0 0.178826D+12 11.252431 25.909679 Vib (Bot) 0.516458D-01 -1.286965 -2.963346 Vib (Bot) 1 0.117669D+01 0.070663 0.162707 Vib (Bot) 2 0.117669D+01 0.070663 0.162707 Vib (Bot) 3 0.324925D+00 -0.488217 -1.124162 Vib (V=0) 0.351285D+01 0.545659 1.256427 Vib (V=0) 1 0.177852D+01 0.250058 0.575780 Vib (V=0) 2 0.177852D+01 0.250058 0.575780 Vib (V=0) 3 0.109630D+01 0.039930 0.091943 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.346400D+08 7.539578 17.360520 Rotational 0.146958D+04 3.167193 7.292732 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000002393 2 16 0.000000000 0.000000000 -0.000002393 3 14 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002393 RMS 0.000001128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.00541 Y1 0.00000 0.00541 Z1 0.00000 0.00000 0.30364 X2 0.00538 0.00000 0.00000 0.00541 Y2 0.00000 0.00538 0.00000 0.00000 0.00541 Z2 0.00000 0.00000 -0.00372 0.00000 0.00000 X3 -0.01079 0.00000 0.00000 -0.01079 0.00000 Y3 0.00000 -0.01079 0.00000 0.00000 -0.01079 Z3 0.00000 0.00000 -0.29993 0.00000 0.00000 Z2 X3 Y3 Z3 Z2 0.30364 X3 0.00000 0.02159 Y3 0.00000 0.00000 0.02159 Z3 -0.29993 0.00000 0.00000 0.59986 ITU= 0 Eigenvalues --- 0.03235 0.03235 0.30736 0.89891 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 9.43D-14 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.58D-30 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 3.65416 0.00000 0.00000 0.00001 0.00001 3.65417 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -3.65416 0.00000 0.00000 -0.00001 -0.00001 -3.65417 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.862677D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-26-4-1\Freq\RB3LYP\6-311G(d)\S2Si1\SCAN-USER-1\14-Mar-201 1\0\\# freq b3lyp/6-311g(d) geom=connectivity pop=full\\SiS2Freq\\0,1\ S,0.,0.,1.933698\S,0.,0.,-1.933698\Si,0.,0.,0.\\Version=EM64L-G09RevB. 01\State=1-SGG\HF=-1085.9862423\RMSD=1.737e-09\RMSF=1.128e-06\ZeroPoin t=0.0039843\Thermal=0.0078339\Dipole=0.,0.,0.\DipoleDeriv=-0.2206018,0 .,0.,0.,-0.2206018,0.,0.,0.,-0.9400402,-0.2206018,0.,0.,0.,-0.2206018, 0.,0.,0.,-0.9400402,0.4412037,0.,0.,0.,0.4412037,0.,0.,0.,1.8800804\Po lar=31.9037058,0.,31.9037058,0.,0.,113.5172028\PG=D*H [O(Si1),C*(S1.S1 )]\NImag=0\\0.00541232,0.,0.00541232,0.,0.,0.30364408,0.00538070,0.,0. ,0.00541232,0.,0.00538070,0.,0.,0.00541232,0.,0.,-0.00371613,0.,0.,0.3 0364408,-0.01079302,0.,0.,-0.01079302,0.,0.,0.02158604,0.,-0.01079302, 0.,0.,-0.01079302,0.,0.,0.02158604,0.,0.,-0.29992795,0.,0.,-0.29992795 ,0.,0.,0.59985590\\0.,0.,-0.00000239,0.,0.,0.00000239,0.,0.,0.\\\@ THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 20.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 14 15:49:26 2011.