Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86251/Gau-1867.inp" -scrdir="/home/scan-user-1/run/86251/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1868. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. 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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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 24-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6338646.cx1b/rwf ------------------------------------------- # freq rmp2/6-311+g(2d,p) geom=connectivity ------------------------------------------- 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=112,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- Thiophene_opt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. -0.00105 1.23603 C 0. -1.27459 0.70835 C 0. -1.27459 -0.70835 C 0. -0.00105 -1.23603 S 0. 1.19142 0. H 0. 0.28998 2.27671 H 0. -2.16754 1.32163 H 0. -2.16754 -1.32163 H 0. 0.28998 -2.27671 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 6 0 0.000000 -0.001046 1.236033 2 6 0 0.000000 -1.274587 0.708354 3 6 0 0.000000 -1.274587 -0.708354 4 6 0 0.000000 -0.001046 -1.236033 5 16 0 0.000000 1.191421 0.000000 6 1 0 0.000000 0.289978 2.276710 7 1 0 0.000000 -2.167542 1.321629 8 1 0 0.000000 -2.167542 -1.321629 9 1 0 0.000000 0.289978 -2.276710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378532 0.000000 3 C 2.324338 1.416708 0.000000 4 C 2.472066 2.324338 1.378532 0.000000 5 S 1.717485 2.565728 2.565728 1.717485 0.000000 6 H 1.080603 2.215311 3.370233 3.524778 2.448675 7 H 2.168186 1.083270 2.217701 3.351916 3.609617 8 H 3.351916 2.217701 1.083270 2.168186 3.609617 9 H 3.524778 3.370233 2.215311 1.080603 2.448675 6 7 8 9 6 H 0.000000 7 H 2.636586 0.000000 8 H 4.357459 2.643258 0.000000 9 H 4.553420 4.357459 2.636586 0.000000 Stoichiometry C4H4S Framework group C2V[C2(S),SGV(C4H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.236033 -0.001046 2 6 0 0.000000 0.708354 -1.274587 3 6 0 0.000000 -0.708354 -1.274587 4 6 0 0.000000 -1.236033 -0.001046 5 16 0 0.000000 0.000000 1.191421 6 1 0 0.000000 2.276710 0.289978 7 1 0 0.000000 1.321629 -2.167542 8 1 0 0.000000 -1.321629 -2.167542 9 1 0 0.000000 -2.276710 0.289978 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0631375 5.3849204 3.2286709 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 71 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 60 symmetry adapted cartesian basis functions of B2 symmetry. There are 65 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 56 symmetry adapted basis functions of B2 symmetry. 167 basis functions, 256 primitive gaussians, 177 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.4857730415 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 2.09D-05 NBF= 65 20 26 56 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 65 20 26 56 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B1) (A1) (A1) (A2) (B2) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (B1) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=124206207. 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. SCF Done: E(RHF) = -551.357045079 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0005 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 167 NBasis= 167 NAE= 22 NBE= 22 NFC= 9 NFV= 0 NROrb= 158 NOA= 13 NOB= 13 NVA= 145 NVB= 145 **** Warning!!: The largest alpha MO coefficient is 0.10246730D+03 Disk-based method using ON**2 memory for 13 occupieds at a time. Permanent disk used for amplitudes= 12587740 words. Estimated scratch disk usage= 74340730 words. Actual scratch disk usage= 68135290 words. JobTyp=1 Pass 1: I= 10 to 22 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4024883501D-01 E2= -0.9632504798D-01 alpha-beta T2 = 0.2082414483D+00 E2= -0.5390535543D+00 beta-beta T2 = 0.4024883501D-01 E2= -0.9632504798D-01 ANorm= 0.1135226461D+01 E2 = -0.7317036502D+00 EUMP2 = -0.55208874872967D+03 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 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 symmetry-blocked form, NReq=124092818. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 30. 27 vectors produced by pass 0 Test12= 1.06D-14 3.33D-09 XBig12= 3.04D+01 3.37D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.06D-14 3.33D-09 XBig12= 2.77D+00 4.02D-01. 27 vectors produced by pass 2 Test12= 1.06D-14 3.33D-09 XBig12= 6.66D-02 5.04D-02. 27 vectors produced by pass 3 Test12= 1.06D-14 3.33D-09 XBig12= 1.59D-03 8.48D-03. 27 vectors produced by pass 4 Test12= 1.06D-14 3.33D-09 XBig12= 3.32D-05 1.19D-03. 27 vectors produced by pass 5 Test12= 1.06D-14 3.33D-09 XBig12= 5.23D-07 1.45D-04. 27 vectors produced by pass 6 Test12= 1.06D-14 3.33D-09 XBig12= 5.04D-09 1.36D-05. 17 vectors produced by pass 7 Test12= 1.06D-14 3.33D-09 XBig12= 3.34D-11 1.16D-06. 3 vectors produced by pass 8 Test12= 1.06D-14 3.33D-09 XBig12= 2.20D-13 8.31D-08. 2 vectors produced by pass 9 Test12= 1.06D-14 3.33D-09 XBig12= 1.67D-15 6.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.34D-15 Solved reduced A of dimension 211 with 30 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 1703936000. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 20352200 In DefCFB: NBatch= 1 ICI= 22 ICA=145 LFMax= 49 Large arrays: LIAPS= 377172840 LIARS= 146239170 words. Semi-Direct transformation. ModeAB= 4 MOrb= 22 LenV= 1703173707 LASXX= 46655026 LTotXX= 46655026 LenRXX= 94146360 LTotAB= 47491334 MaxLAS= 31298806 LenRXY= 0 NonZer= 140801386 LenScr= 212030464 LnRSAI= 31298806 LnScr1= 47722496 LExtra= 0 Total= 385198126 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 22. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4024883501D-01 E2= -0.9632504798D-01 alpha-beta T2 = 0.2082414483D+00 E2= -0.5390535543D+00 beta-beta T2 = 0.4024883501D-01 E2= -0.9632504798D-01 ANorm= 0.1605452658D+01 E2 = -0.7317036502D+00 EUMP2 = -0.55208874872967D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.03D-03 Max=8.18D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.25D-03 Max=1.99D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.03D-04 Max=1.95D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.77D-04 Max=3.90D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.04D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.13D-05 Max=3.64D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.08D-06 Max=3.15D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.12D-07 Max=6.25D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.09D-07 Max=1.09D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.24D-08 Max=3.26D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.03D-09 Max=8.49D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.23D-09 Max=1.31D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.51D-10 Max=3.40D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.15D-11 Max=6.38D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. R2 and R3 integrals will be kept in memory, NReq= 250992549. DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -91.98608 -11.26474 -11.26471 -11.24100 -11.23993 Alpha occ. eigenvalues -- -8.98767 -6.66984 -6.66928 -6.66757 -1.17196 Alpha occ. eigenvalues -- -0.98814 -0.98209 -0.76827 -0.75216 -0.69807 Alpha occ. eigenvalues -- -0.57525 -0.55475 -0.53054 -0.52173 -0.47708 Alpha occ. eigenvalues -- -0.34606 -0.32402 Alpha virt. eigenvalues -- 0.06690 0.07404 0.07841 0.09249 0.09902 Alpha virt. eigenvalues -- 0.09946 0.10749 0.13929 0.14277 0.14601 Alpha virt. eigenvalues -- 0.14635 0.15328 0.16067 0.18884 0.19864 Alpha virt. eigenvalues -- 0.21099 0.21148 0.21952 0.22837 0.25949 Alpha virt. eigenvalues -- 0.26141 0.26702 0.27277 0.27780 0.29008 Alpha virt. eigenvalues -- 0.32447 0.32659 0.34270 0.40018 0.43883 Alpha virt. eigenvalues -- 0.44111 0.51670 0.52330 0.54590 0.57609 Alpha virt. eigenvalues -- 0.60331 0.61056 0.63332 0.67871 0.68308 Alpha virt. eigenvalues -- 0.69153 0.69563 0.71578 0.73856 0.79797 Alpha virt. eigenvalues -- 0.79883 0.81537 0.82014 0.84785 0.84929 Alpha virt. eigenvalues -- 0.89827 0.91806 0.92572 0.94669 0.94755 Alpha virt. eigenvalues -- 0.97015 0.99692 0.99878 1.03141 1.05472 Alpha virt. eigenvalues -- 1.12914 1.13580 1.14799 1.18780 1.24004 Alpha virt. eigenvalues -- 1.25795 1.31417 1.37152 1.41127 1.43952 Alpha virt. eigenvalues -- 1.49042 1.52195 1.57222 1.60350 1.65750 Alpha virt. eigenvalues -- 1.67434 1.68886 1.69225 1.70764 1.78417 Alpha virt. eigenvalues -- 1.90790 1.99906 2.07310 2.21025 2.24431 Alpha virt. eigenvalues -- 2.30240 2.31082 2.37519 2.43050 2.51464 Alpha virt. eigenvalues -- 2.56782 2.59705 2.64465 2.69927 2.78633 Alpha virt. eigenvalues -- 2.82261 2.88183 2.95736 3.01498 3.02725 Alpha virt. eigenvalues -- 3.06780 3.08463 3.12588 3.17521 3.17589 Alpha virt. eigenvalues -- 3.22661 3.33450 3.40150 3.45323 3.45950 Alpha virt. eigenvalues -- 3.47229 3.54105 3.56552 3.57273 3.60682 Alpha virt. eigenvalues -- 3.74141 3.74815 3.76050 3.78893 3.90191 Alpha virt. eigenvalues -- 3.94240 3.94477 3.95361 3.97148 4.02131 Alpha virt. eigenvalues -- 4.02581 4.03569 4.08067 4.16060 4.23063 Alpha virt. eigenvalues -- 4.27982 4.39589 4.40702 4.89048 5.00891 Alpha virt. eigenvalues -- 5.38803 8.68007 18.39346 18.71458 18.79839 Alpha virt. eigenvalues -- 24.79250 25.02080 25.16159 25.18375 192.52383 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.835538 0.616529 -0.041816 -0.127056 0.269564 0.429763 2 C 0.616529 4.975809 0.321801 -0.041816 0.000679 -0.044510 3 C -0.041816 0.321801 4.975809 0.616529 0.000679 0.019640 4 C -0.127056 -0.041816 0.616529 4.835538 0.269564 0.009478 5 S 0.269564 0.000679 0.000679 0.269564 15.672910 -0.067161 6 H 0.429763 -0.044510 0.019640 0.009478 -0.067161 0.528301 7 H -0.037229 0.436286 -0.060477 0.015007 0.005161 -0.004493 8 H 0.015007 -0.060477 0.436286 -0.037229 0.005161 0.000023 9 H 0.009478 0.019640 -0.044510 0.429763 -0.067161 -0.000185 7 8 9 1 C -0.037229 0.015007 0.009478 2 C 0.436286 -0.060477 0.019640 3 C -0.060477 0.436286 -0.044510 4 C 0.015007 -0.037229 0.429763 5 S 0.005161 0.005161 -0.067161 6 H -0.004493 0.000023 -0.000185 7 H 0.539228 -0.002782 0.000023 8 H -0.002782 0.539228 -0.004493 9 H 0.000023 -0.004493 0.528301 Mulliken charges: 1 1 C 0.030222 2 C -0.223943 3 C -0.223943 4 C 0.030222 5 S -0.089397 6 H 0.129144 7 H 0.109276 8 H 0.109276 9 H 0.129144 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.159365 2 C -0.114667 3 C -0.114667 4 C 0.159365 5 S -0.089397 APT charges: 1 1 C -0.031284 2 C -0.119955 3 C -0.119955 4 C -0.031283 5 S -0.007418 6 H 0.086483 7 H 0.068464 8 H 0.068464 9 H 0.086483 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055200 2 C -0.051491 3 C -0.051491 4 C 0.055200 5 S -0.007418 Electronic spatial extent (au): = 401.7561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6854 Tot= 0.6854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7118 YY= -31.4514 ZZ= -34.9912 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6603 YY= 4.6001 ZZ= 1.0603 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.6621 XYY= 0.0000 XXY= 0.0000 XXZ= 2.0621 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.4689 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -55.4766 YYYY= -195.4381 ZZZZ= -280.5057 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.5383 XXZZ= -64.2966 YYZZ= -77.1564 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.024857730415D+02 E-N=-1.709431949894D+03 KE= 5.511081924635D+02 Symmetry A1 KE= 3.978767777642D+02 Symmetry A2 KE= 2.116756232485D+00 Symmetry B1 KE= 4.031655271270D+01 Symmetry B2 KE= 1.107981057541D+02 Exact polarizability: 42.378 0.000 67.741 0.000 0.000 73.730 Approx polarizability: 45.980 0.000 65.937 0.000 0.000 74.090 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0034 -0.0031 -0.0016 0.1294 0.1428 0.2579 Low frequencies --- 458.2975 568.9471 616.5623 Diagonal vibrational polarizability: 7.4249662 0.3462249 1.0894473 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 B1 A2 A1 Frequencies -- 458.2975 568.9471 616.5623 Red. masses -- 5.2349 3.4250 9.5690 Frc consts -- 0.6478 0.6532 2.1432 IR Inten -- 1.3762 0.0000 0.0076 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.00 0.00 0.21 0.00 0.00 0.00 0.21 0.20 2 6 -0.16 0.00 0.00 -0.25 0.00 0.00 0.00 0.01 0.29 3 6 -0.16 0.00 0.00 0.25 0.00 0.00 0.00 -0.01 0.29 4 6 0.36 0.00 0.00 -0.21 0.00 0.00 0.00 -0.21 0.20 5 16 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 6 1 0.49 0.00 0.00 -0.07 0.00 0.00 0.00 0.14 0.42 7 1 -0.30 0.00 0.00 -0.62 0.00 0.00 0.00 -0.19 0.16 8 1 -0.30 0.00 0.00 0.62 0.00 0.00 0.00 0.19 0.16 9 1 0.49 0.00 0.00 0.07 0.00 0.00 0.00 -0.14 0.42 4 5 6 A2 B1 B2 Frequencies -- 653.4398 721.7386 763.7445 Red. masses -- 1.2640 1.1032 6.8535 Frc consts -- 0.3180 0.3386 2.3554 IR Inten -- 0.0000 140.2579 0.5054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.05 0.00 0.00 0.00 -0.11 0.25 2 6 -0.09 0.00 0.00 0.05 0.00 0.00 0.00 -0.19 0.30 3 6 0.09 0.00 0.00 0.05 0.00 0.00 0.00 -0.19 -0.30 4 6 0.06 0.00 0.00 0.05 0.00 0.00 0.00 -0.11 -0.25 5 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.22 0.00 6 1 0.69 0.00 0.00 -0.53 0.00 0.00 0.00 -0.06 0.02 7 1 0.08 0.00 0.00 -0.46 0.00 0.00 0.00 0.12 0.51 8 1 -0.08 0.00 0.00 -0.46 0.00 0.00 0.00 0.12 -0.51 9 1 -0.69 0.00 0.00 -0.53 0.00 0.00 0.00 -0.06 -0.02 7 8 9 B1 A1 A2 Frequencies -- 841.0923 860.8384 872.9426 Red. masses -- 1.2178 4.0101 1.2785 Frc consts -- 0.5076 1.7508 0.5740 IR Inten -- 0.0683 22.1056 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.00 0.33 -0.12 -0.03 0.00 0.00 2 6 -0.08 0.00 0.00 0.00 0.02 0.03 0.11 0.00 0.00 3 6 -0.08 0.00 0.00 0.00 -0.02 0.03 -0.11 0.00 0.00 4 6 0.06 0.00 0.00 0.00 -0.33 -0.12 0.03 0.00 0.00 5 16 0.01 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 6 1 -0.47 0.00 0.00 0.00 0.40 -0.30 0.20 0.00 0.00 7 1 0.52 0.00 0.00 0.00 -0.29 -0.19 -0.67 0.00 0.00 8 1 0.52 0.00 0.00 0.00 0.29 -0.19 0.67 0.00 0.00 9 1 -0.47 0.00 0.00 0.00 -0.40 -0.30 -0.20 0.00 0.00 10 11 12 B2 A1 B2 Frequencies -- 887.5544 1066.2174 1098.9688 Red. masses -- 4.2922 2.0029 1.1813 Frc consts -- 1.9921 1.3415 0.8406 IR Inten -- 0.7019 3.9810 4.5458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.30 0.01 0.00 0.09 0.04 0.00 -0.05 -0.06 2 6 0.00 -0.15 0.14 0.00 0.16 -0.10 0.00 0.04 0.02 3 6 0.00 -0.15 -0.14 0.00 -0.16 -0.10 0.00 0.04 -0.02 4 6 0.00 0.30 -0.01 0.00 -0.09 0.04 0.00 -0.05 0.06 5 16 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 6 1 0.00 0.41 -0.37 0.00 -0.03 0.49 0.00 0.08 -0.55 7 1 0.00 -0.24 0.07 0.00 0.46 0.08 0.00 0.35 0.24 8 1 0.00 -0.24 -0.07 0.00 -0.46 0.08 0.00 0.35 -0.24 9 1 0.00 0.41 0.37 0.00 0.03 0.49 0.00 0.08 0.55 13 14 15 A1 B2 A1 Frequencies -- 1099.2024 1279.2296 1384.6032 Red. masses -- 1.0982 1.4016 2.6658 Frc consts -- 0.7817 1.3513 3.0111 IR Inten -- 3.7722 11.5349 2.1452 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.04 -0.11 0.00 0.02 0.23 2 6 0.00 -0.03 -0.05 0.00 -0.06 0.01 0.00 0.02 -0.14 3 6 0.00 0.03 -0.05 0.00 -0.06 -0.01 0.00 -0.02 -0.14 4 6 0.00 0.00 0.02 0.00 0.04 0.11 0.00 -0.02 0.23 5 16 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 6 1 0.00 -0.11 0.42 0.00 -0.11 0.43 0.00 0.25 -0.54 7 1 0.00 -0.44 -0.33 0.00 0.41 0.34 0.00 -0.09 -0.25 8 1 0.00 0.44 -0.33 0.00 0.41 -0.34 0.00 0.09 -0.25 9 1 0.00 0.11 0.42 0.00 -0.11 -0.43 0.00 -0.25 -0.54 16 17 18 A1 B2 B2 Frequencies -- 1438.7292 1512.6630 3223.3102 Red. masses -- 3.7691 4.0431 1.0886 Frc consts -- 4.5967 5.4507 6.6640 IR Inten -- 5.4650 0.1009 2.2916 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 -0.04 0.00 0.06 0.22 0.00 -0.01 0.00 2 6 0.00 0.32 0.11 0.00 -0.12 -0.27 0.00 0.03 -0.05 3 6 0.00 -0.32 0.11 0.00 -0.12 0.27 0.00 0.03 0.05 4 6 0.00 0.10 -0.04 0.00 0.06 -0.22 0.00 -0.01 0.00 5 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.06 -0.26 0.00 0.19 -0.13 0.00 0.13 0.04 7 1 0.00 -0.39 -0.39 0.00 0.54 0.14 0.00 -0.39 0.57 8 1 0.00 0.39 -0.39 0.00 0.54 -0.14 0.00 -0.39 -0.57 9 1 0.00 0.06 -0.26 0.00 0.19 0.13 0.00 0.13 -0.04 19 20 21 A1 B2 A1 Frequencies -- 3236.2739 3267.0982 3269.7218 Red. masses -- 1.0951 1.0951 1.1000 Frc consts -- 6.7579 6.8869 6.9290 IR Inten -- 1.1110 0.3274 1.5340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.06 0.02 0.00 -0.06 -0.02 2 6 0.00 -0.04 0.05 0.00 0.00 -0.01 0.00 -0.01 0.02 3 6 0.00 0.04 0.05 0.00 0.00 0.01 0.00 0.01 0.02 4 6 0.00 -0.02 0.00 0.00 0.06 -0.02 0.00 0.06 -0.02 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.19 -0.05 0.00 -0.67 -0.19 0.00 0.65 0.18 7 1 0.00 0.38 -0.56 0.00 -0.07 0.11 0.00 0.11 -0.16 8 1 0.00 -0.38 -0.56 0.00 -0.07 -0.11 0.00 -0.11 -0.16 9 1 0.00 0.19 -0.05 0.00 -0.67 0.19 0.00 -0.65 0.18 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 16 and mass 31.97207 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 84.00337 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 223.82617 335.14724 558.97341 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.38697 0.25844 0.15495 Rotational constants (GHZ): 8.06314 5.38492 3.22867 Zero-point vibrational energy 174183.3 (Joules/Mol) 41.63081 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 659.39 818.59 887.09 940.15 1038.42 (Kelvin) 1098.86 1210.14 1238.55 1255.97 1276.99 1534.05 1581.17 1581.51 1840.52 1992.13 2070.01 2176.38 4637.62 4656.27 4700.62 4704.39 Zero-point correction= 0.066343 (Hartree/Particle) Thermal correction to Energy= 0.070444 Thermal correction to Enthalpy= 0.071388 Thermal correction to Gibbs Free Energy= 0.039762 Sum of electronic and zero-point Energies= -552.022406 Sum of electronic and thermal Energies= -552.018305 Sum of electronic and thermal Enthalpies= -552.017361 Sum of electronic and thermal Free Energies= -552.048987 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 44.204 15.324 66.563 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.198 Rotational 0.889 2.981 23.865 Vibrational 42.427 9.362 3.500 Vibration 1 0.816 1.343 0.771 Vibration 2 0.925 1.098 0.506 Vibration 3 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.513925D-18 -18.289100 -42.112209 Total V=0 0.168445D+13 12.226459 28.152463 Vib (Bot) 0.463356D-30 -30.334085 -69.846813 Vib (Bot) 1 0.371652D+00 -0.429863 -0.989796 Vib (Bot) 2 0.270790D+00 -0.567367 -1.306410 Vib (Bot) 3 0.238047D+00 -0.623337 -1.435286 Vib (V=0) 0.151871D+01 0.181474 0.417859 Vib (V=0) 1 0.112300D+01 0.050379 0.116001 Vib (V=0) 2 0.106862D+01 0.028823 0.066367 Vib (V=0) 3 0.105377D+01 0.022748 0.052379 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.302622D+08 7.480900 17.225409 Rotational 0.366510D+05 4.564085 10.509195 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000000325 -0.000000051 2 6 0.000000000 0.000000713 0.000000718 3 6 0.000000000 0.000000713 -0.000000718 4 6 0.000000000 -0.000000325 0.000000051 5 16 0.000000000 -0.000000290 0.000000000 6 1 0.000000000 0.000000212 0.000000074 7 1 0.000000000 -0.000000456 -0.000000544 8 1 0.000000000 -0.000000456 0.000000544 9 1 0.000000000 0.000000212 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000718 RMS 0.000000358 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. ITU= 0 Eigenvalues --- 0.02200 0.02429 0.04567 0.04569 0.04622 Eigenvalues --- 0.05002 0.05631 0.12689 0.14461 0.14671 Eigenvalues --- 0.15359 0.19650 0.23870 0.32576 0.52715 Eigenvalues --- 0.61287 0.71610 0.92924 1.06015 1.17630 Eigenvalues --- 1.21820 Angle between quadratic step and forces= 51.21 degrees. ClnCor: largest displacement from symmetrization is 1.92D-13 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.58D-30 for atom 5. 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 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 Z1 2.33576 0.00000 0.00000 0.00000 0.00000 2.33577 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -2.40862 0.00000 0.00000 0.00000 0.00000 -2.40862 Z2 1.33860 0.00000 0.00000 0.00000 0.00000 1.33860 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -2.40862 0.00000 0.00000 0.00000 0.00000 -2.40862 Z3 -1.33860 0.00000 0.00000 0.00000 0.00000 -1.33860 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 Z4 -2.33576 0.00000 0.00000 0.00000 0.00000 -2.33577 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 2.25146 0.00000 0.00000 0.00000 0.00000 2.25146 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 0.54798 0.00000 0.00000 0.00001 0.00001 0.54798 Z6 4.30236 0.00000 0.00000 0.00000 0.00000 4.30236 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -4.09606 0.00000 0.00000 -0.00001 -0.00001 -4.09607 Z7 2.49752 0.00000 0.00000 -0.00001 -0.00001 2.49750 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -4.09606 0.00000 0.00000 -0.00001 -0.00001 -4.09607 Z8 -2.49752 0.00000 0.00000 0.00001 0.00001 -2.49750 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 0.54798 0.00000 0.00000 0.00001 0.00001 0.54798 Z9 -4.30236 0.00000 0.00000 0.00000 0.00000 -4.30236 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.300973D-11 Optimization completed. -- Stationary point found. 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ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 52 minutes 35.5 seconds. File lengths (MBytes): RWF= 4322 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 16:46:10 2014.