Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86490/Gau-10198.inp" -scrdir="/home/scan-user-1/run/86490/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10199. 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. 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 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 26-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6347638.cx1b/rwf ------------------------------------------ # freq mp2/6-311+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=9,16=1,25=1,30=1,71=2,140=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; --------- furan_opt --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.09451 0.34923 0.00002 C -0.71434 -0.96271 0.00007 C 0.71434 -0.96271 0.00005 C 1.09451 0.34923 -0.00007 O 0. 1.16228 -0.00007 H -2.05053 0.84714 0.00003 H -1.37615 -1.81534 0.00013 H 1.37615 -1.81534 0.00009 H 2.05053 0.84714 -0.00014 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 -1.094509 0.349225 0.000024 2 6 0 -0.714341 -0.962711 0.000065 3 6 0 0.714341 -0.962712 0.000051 4 6 0 1.094509 0.349225 -0.000071 5 8 0 0.000000 1.162282 -0.000065 6 1 0 -2.050531 0.847136 0.000032 7 1 0 -1.376152 -1.815341 0.000125 8 1 0 1.376152 -1.815341 0.000094 9 1 0 2.050531 0.847136 -0.000141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365908 0.000000 3 C 2.234528 1.428682 0.000000 4 C 2.189018 2.234528 1.365909 0.000000 5 O 1.363456 2.241847 2.241848 1.363456 0.000000 6 H 1.077912 2.249656 3.304552 3.184210 2.074607 7 H 2.182812 1.079339 2.257684 3.284739 3.280249 8 H 3.284739 2.257684 1.079338 2.182812 3.280249 9 H 3.184210 3.304552 2.249656 1.077912 2.074607 6 7 8 9 6 H 0.000000 7 H 2.746556 0.000000 8 H 4.339463 2.752304 0.000000 9 H 4.101062 4.339463 2.746556 0.000000 Stoichiometry C4H4O Framework group C1[X(C4H4O)] Deg. of freedom 21 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 6 0 -1.094510 0.349221 0.000024 2 6 0 -0.714338 -0.962714 0.000065 3 6 0 0.714344 -0.962710 0.000051 4 6 0 1.094508 0.349228 -0.000071 5 8 0 -0.000004 1.162282 -0.000065 6 1 0 -2.050534 0.847129 0.000032 7 1 0 -1.376146 -1.815346 0.000125 8 1 0 1.376158 -1.815337 0.000094 9 1 0 2.050528 0.847143 -0.000141 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4835658 9.2200374 4.6749725 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6822784151 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+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= 159 RedAO= T EigKep= 2.00D-05 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. Keep R1 ints in memory in canonical form, NReq=83468802. 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) = -228.688958440 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0015 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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: 6 159 NBasis= 159 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 154 NOA= 13 NOB= 13 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.10601021D+03 Disk-based method using ON**2 memory for 13 occupieds at a time. Permanent disk used for amplitudes= 7951554 words. Estimated scratch disk usage= 121954525 words. Actual scratch disk usage= 111059165 words. JobTyp=1 Pass 1: I= 6 to 18 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 = 0.3572973735D-01 E2= -0.1042579464D+00 alpha-beta T2 = 0.1918841518D+00 E2= -0.5838053278D+00 beta-beta T2 = 0.3572973735D-01 E2= -0.1042579464D+00 ANorm= 0.1123985599D+01 E2 = -0.7923212205D+00 EUMP2 = -0.22948127966084D+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 canonical form, NReq=83363452. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 30. 27 vectors produced by pass 0 Test12= 8.46D-15 3.33D-09 XBig12= 1.81D+01 2.25D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 8.46D-15 3.33D-09 XBig12= 1.68D+00 2.56D-01. 27 vectors produced by pass 2 Test12= 8.46D-15 3.33D-09 XBig12= 2.78D-02 3.54D-02. 27 vectors produced by pass 3 Test12= 8.46D-15 3.33D-09 XBig12= 3.87D-04 4.31D-03. 27 vectors produced by pass 4 Test12= 8.46D-15 3.33D-09 XBig12= 6.13D-06 5.24D-04. 27 vectors produced by pass 5 Test12= 8.46D-15 3.33D-09 XBig12= 4.72D-08 3.50D-05. 27 vectors produced by pass 6 Test12= 8.46D-15 3.33D-09 XBig12= 2.67D-10 2.67D-06. 13 vectors produced by pass 7 Test12= 8.46D-15 3.33D-09 XBig12= 1.24D-12 2.38D-07. 3 vectors produced by pass 8 Test12= 8.46D-15 3.33D-09 XBig12= 8.24D-15 2.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 205 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 = 12882888 In DefCFB: NBatch= 1 ICI= 18 ICA=141 LFMax= 47 Large arrays: LIAPS= 272794392 LIARS= 87071166 words. Semi-Direct transformation. ModeAB= 2 MOrb= 18 LenV= 1703229361 LASXX= 33401709 LTotXX= 33401709 LenRXX= 33401709 LTotAB= 34024482 MaxLAS= 41112630 LenRXY= 41112630 NonZer= 66803418 LenScr= 100987392 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 175501731 MaxDsk= -1 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3572973735D-01 E2= -0.1042579464D+00 alpha-beta T2 = 0.1918841518D+00 E2= -0.5838053278D+00 beta-beta T2 = 0.3572973735D-01 E2= -0.1042579464D+00 ANorm= 0.1589555678D+01 E2 = -0.7923212205D+00 EUMP2 = -0.22948127966084D+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=4.69D-03 Max=6.26D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.32D-03 Max=2.08D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.28D-04 Max=1.41D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.46D-04 Max=4.88D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.88D-05 Max=1.42D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.14D-05 Max=3.24D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.58D-06 Max=7.35D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.84D-06 Max=2.19D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.98D-07 Max=3.09D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.16D-08 Max=7.42D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.18D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.54D-09 Max=1.46D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.16D-10 Max=2.42D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.00D-11 Max=3.29D-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= 208824005. DD1Dir will call FoFMem 1 times, MxPair= 342 NAB= 171 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.62581 -11.29105 -11.29100 -11.23410 -11.23310 Alpha occ. eigenvalues -- -1.45933 -1.08584 -1.00477 -0.80821 -0.78338 Alpha occ. eigenvalues -- -0.74068 -0.63203 -0.61163 -0.57717 -0.56918 Alpha occ. eigenvalues -- -0.54278 -0.39811 -0.31824 Alpha virt. eigenvalues -- 0.06893 0.07778 0.08247 0.09744 0.10394 Alpha virt. eigenvalues -- 0.11966 0.12974 0.15053 0.15189 0.15464 Alpha virt. eigenvalues -- 0.15535 0.16484 0.19523 0.20664 0.22339 Alpha virt. eigenvalues -- 0.22464 0.26780 0.26964 0.28664 0.31189 Alpha virt. eigenvalues -- 0.31822 0.32649 0.35407 0.36262 0.38009 Alpha virt. eigenvalues -- 0.39354 0.41922 0.42438 0.50165 0.58029 Alpha virt. eigenvalues -- 0.60159 0.60780 0.65047 0.65442 0.67355 Alpha virt. eigenvalues -- 0.71124 0.73788 0.75450 0.76168 0.77162 Alpha virt. eigenvalues -- 0.78149 0.81306 0.86165 0.89099 0.90283 Alpha virt. eigenvalues -- 0.92270 0.93733 0.95076 0.95772 0.96349 Alpha virt. eigenvalues -- 0.98982 1.02008 1.07604 1.08081 1.12525 Alpha virt. eigenvalues -- 1.18408 1.21747 1.27864 1.32981 1.35012 Alpha virt. eigenvalues -- 1.36749 1.39887 1.40534 1.42495 1.47165 Alpha virt. eigenvalues -- 1.51772 1.53257 1.55341 1.62007 1.64636 Alpha virt. eigenvalues -- 1.69611 1.69815 1.74729 1.84995 1.86732 Alpha virt. eigenvalues -- 1.91548 2.01606 2.06861 2.08366 2.23539 Alpha virt. eigenvalues -- 2.35021 2.41620 2.43002 2.52362 2.55270 Alpha virt. eigenvalues -- 2.67972 2.68005 2.73113 2.81333 2.96586 Alpha virt. eigenvalues -- 3.00252 3.04026 3.08760 3.11303 3.14034 Alpha virt. eigenvalues -- 3.17608 3.21476 3.21697 3.38068 3.39228 Alpha virt. eigenvalues -- 3.44951 3.47647 3.49621 3.56822 3.59048 Alpha virt. eigenvalues -- 3.60484 3.71442 3.72191 3.74156 3.86876 Alpha virt. eigenvalues -- 3.87478 3.91547 3.93644 3.95310 3.96381 Alpha virt. eigenvalues -- 4.00510 4.01105 4.04246 4.07699 4.07960 Alpha virt. eigenvalues -- 4.08766 4.30222 4.30454 4.43140 4.44303 Alpha virt. eigenvalues -- 4.85672 5.00449 5.34057 5.54074 6.03350 Alpha virt. eigenvalues -- 6.48562 7.47187 7.48834 7.60769 7.87995 Alpha virt. eigenvalues -- 7.97400 24.88987 25.09924 25.24798 25.26740 Alpha virt. eigenvalues -- 51.65512 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899356 0.645904 -0.040153 -0.174637 0.171856 0.420213 2 C 0.645904 4.757156 0.430453 -0.040153 -0.048571 -0.019370 3 C -0.040153 0.430453 4.757158 0.645903 -0.048571 -0.001806 4 C -0.174637 -0.040153 0.645903 4.899357 0.171856 0.010898 5 O 0.171856 -0.048571 -0.048571 0.171856 8.257272 -0.038760 6 H 0.420213 -0.019370 -0.001806 0.010898 -0.038760 0.500216 7 H -0.028982 0.410157 -0.020975 0.000483 0.006528 -0.001774 8 H 0.000483 -0.020975 0.410157 -0.028982 0.006528 -0.000053 9 H 0.010898 -0.001806 -0.019370 0.420213 -0.038760 -0.000184 7 8 9 1 C -0.028982 0.000483 0.010898 2 C 0.410157 -0.020975 -0.001806 3 C -0.020975 0.410157 -0.019370 4 C 0.000483 -0.028982 0.420213 5 O 0.006528 0.006528 -0.038760 6 H -0.001774 -0.000053 -0.000184 7 H 0.529345 -0.001530 -0.000053 8 H -0.001530 0.529345 -0.001774 9 H -0.000053 -0.001774 0.500216 Mulliken charges: 1 1 C 0.095062 2 C -0.112795 3 C -0.112796 4 C 0.095062 5 O -0.439379 6 H 0.130621 7 H 0.106801 8 H 0.106801 9 H 0.130621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225683 2 C -0.005994 3 C -0.005995 4 C 0.225684 5 O -0.439379 APT charges: 1 1 C 0.139633 2 C -0.091379 3 C -0.091380 4 C 0.139633 5 O -0.454855 6 H 0.093683 7 H 0.085492 8 H 0.085492 9 H 0.093682 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.233316 2 C -0.005888 3 C -0.005888 4 C 0.233316 5 O -0.454855 Electronic spatial extent (au): = 292.2551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.8329 Z= 0.0000 Tot= 0.8329 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9829 YY= -28.1726 ZZ= -32.9830 XY= 0.0000 XZ= -0.0003 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3966 YY= 0.2069 ZZ= -4.6035 XY= 0.0000 XZ= -0.0003 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.9876 ZZZ= -0.0006 XYY= 0.0000 XXY= 4.9830 XXZ= -0.0003 XZZ= 0.0000 YZZ= 3.4998 YYZ= 0.0006 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.2208 YYYY= -165.7552 ZZZZ= -39.3423 XXXY= -0.0001 XXXZ= 0.0009 YYYX= 0.0001 YYYZ= 0.0031 ZZZX= 0.0030 ZZZY= 0.0043 XXYY= -47.1624 XXZZ= -43.5531 YYZZ= -37.5411 XXYZ= 0.0002 YYXZ= 0.0005 ZZXY= 0.0000 N-N= 1.606822784151D+02 E-N=-8.566771125678D+02 KE= 2.283474948923D+02 Exact polarizability: 54.691 0.000 50.987 -0.001 -0.001 33.212 Approx polarizability: 47.915 0.000 50.491 -0.001 -0.001 34.106 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0012 0.0012 0.0016 1.4946 1.9671 2.3673 Low frequencies --- 606.9745 626.3569 692.4575 Diagonal vibrational polarizability: 0.5946624 2.0756567 7.1972240 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 A A A Frequencies -- 606.9745 626.3569 692.4575 Red. masses -- 3.4347 3.7907 1.3363 Frc consts -- 0.7456 0.8762 0.3775 IR Inten -- 0.0000 20.6528 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.16 0.00 0.00 -0.24 0.00 0.00 -0.12 2 6 0.00 0.00 0.29 0.00 0.00 0.11 0.00 0.00 -0.01 3 6 0.00 0.00 -0.29 0.00 0.00 0.11 0.00 0.00 0.01 4 6 0.00 0.00 0.16 0.00 0.00 -0.24 0.00 0.00 0.12 5 8 0.00 0.00 0.00 0.00 0.00 0.29 0.00 0.00 0.00 6 1 0.00 0.00 -0.46 0.00 0.00 -0.62 0.00 0.00 0.66 7 1 0.00 0.00 0.42 0.00 0.00 -0.06 0.00 0.00 0.23 8 1 0.00 0.00 -0.42 0.00 0.00 -0.06 0.00 0.00 -0.23 9 1 0.00 0.00 0.46 0.00 0.00 -0.62 0.00 0.00 -0.66 4 5 6 A A A Frequencies -- 747.6777 803.8546 810.3708 Red. masses -- 1.2372 1.2535 1.2215 Frc consts -- 0.4075 0.4772 0.4726 IR Inten -- 120.0093 0.0799 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 -0.07 0.00 0.00 -0.02 2 6 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 0.10 3 6 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 -0.10 4 6 0.00 0.00 0.09 0.00 0.00 -0.07 0.00 0.00 0.02 5 8 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 -0.48 0.00 0.00 0.47 0.00 0.00 0.20 7 1 0.00 0.00 -0.51 0.00 0.00 -0.51 0.00 0.00 -0.67 8 1 0.00 0.00 -0.51 0.00 0.00 -0.51 0.00 0.00 0.67 9 1 0.00 0.00 -0.48 0.00 0.00 0.47 0.00 0.00 -0.20 7 8 9 A A A Frequencies -- 880.7620 888.9490 1015.3884 Red. masses -- 4.7918 5.8769 1.5188 Frc consts -- 2.1901 2.7362 0.9226 IR Inten -- 14.2404 0.5002 41.6447 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.07 0.00 -0.15 0.18 0.00 -0.08 -0.03 0.00 2 6 0.02 -0.16 0.00 0.26 0.30 0.00 0.08 0.01 0.00 3 6 -0.02 -0.16 0.00 0.26 -0.30 0.00 -0.08 0.01 0.00 4 6 -0.21 -0.07 0.00 -0.15 -0.18 0.00 0.08 -0.03 0.00 5 8 0.00 0.38 0.00 -0.14 0.00 0.00 0.00 0.11 0.00 6 1 0.02 -0.45 0.00 -0.30 -0.08 0.00 -0.17 -0.19 0.00 7 1 -0.36 0.13 0.00 0.11 0.42 0.00 0.54 -0.35 0.00 8 1 0.36 0.13 0.00 0.11 -0.42 0.00 -0.54 -0.35 0.00 9 1 -0.02 -0.45 0.00 -0.30 0.08 0.00 0.17 -0.19 0.00 10 11 12 A A A Frequencies -- 1061.9699 1096.3860 1158.7739 Red. masses -- 1.5462 2.6437 1.9207 Frc consts -- 1.0274 1.8723 1.5195 IR Inten -- 1.3743 9.0720 0.0285 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.05 0.00 0.22 0.06 0.00 -0.05 0.05 0.00 2 6 -0.02 0.03 0.00 0.14 -0.01 0.00 -0.11 -0.14 0.00 3 6 -0.02 -0.03 0.00 -0.14 -0.01 0.00 0.11 -0.14 0.00 4 6 0.12 0.05 0.00 -0.22 0.06 0.00 0.05 0.05 0.00 5 8 -0.09 0.00 0.00 0.00 -0.08 0.00 0.00 0.09 0.00 6 1 -0.04 -0.37 0.00 0.36 0.29 0.00 0.20 0.57 0.00 7 1 -0.45 0.37 0.00 0.42 -0.21 0.00 0.07 -0.30 0.00 8 1 -0.45 -0.37 0.00 -0.42 -0.21 0.00 -0.07 -0.30 0.00 9 1 -0.04 0.37 0.00 -0.36 0.29 0.00 -0.20 0.57 0.00 13 14 15 A A A Frequencies -- 1227.2430 1290.2399 1412.5144 Red. masses -- 3.1091 1.2768 3.2021 Frc consts -- 2.7590 1.2523 3.7642 IR Inten -- 29.0966 1.2317 5.6368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.12 0.00 -0.05 -0.07 0.00 -0.13 0.02 0.00 2 6 0.01 0.01 0.00 0.06 -0.03 0.00 0.27 -0.10 0.00 3 6 0.01 -0.01 0.00 0.06 0.03 0.00 -0.27 -0.10 0.00 4 6 -0.16 0.12 0.00 -0.05 0.07 0.00 0.13 0.02 0.00 5 8 0.29 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 6 1 -0.33 -0.45 0.00 0.24 0.50 0.00 0.02 0.36 0.00 7 1 -0.25 0.21 0.00 -0.32 0.27 0.00 -0.35 0.39 0.00 8 1 -0.25 -0.21 0.00 -0.32 -0.27 0.00 0.35 0.39 0.00 9 1 -0.33 0.45 0.00 0.24 -0.50 0.00 -0.02 0.36 0.00 16 17 18 A A A Frequencies -- 1496.8243 1565.5229 3268.6361 Red. masses -- 2.9454 4.2863 1.0901 Frc consts -- 3.8880 6.1895 6.8621 IR Inten -- 17.8436 0.1714 1.2479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.25 0.00 -0.03 0.25 0.00 0.02 -0.01 0.00 2 6 0.00 -0.14 0.00 0.09 -0.28 0.00 -0.03 -0.05 0.00 3 6 0.00 -0.14 0.00 0.09 0.28 0.00 -0.03 0.05 0.00 4 6 0.00 0.25 0.00 -0.03 -0.25 0.00 0.02 0.01 0.00 5 8 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.41 -0.48 0.00 -0.32 -0.19 0.00 -0.21 0.11 0.00 7 1 -0.04 -0.15 0.00 -0.45 0.09 0.00 0.40 0.53 0.00 8 1 0.04 -0.15 0.00 -0.45 -0.09 0.00 0.40 -0.53 0.00 9 1 0.41 -0.48 0.00 -0.32 0.19 0.00 -0.21 -0.11 0.00 19 20 21 A A A Frequencies -- 3278.7187 3298.8616 3305.3739 Red. masses -- 1.0950 1.1008 1.1094 Frc consts -- 6.9352 7.0581 7.1413 IR Inten -- 0.1661 0.0008 0.0829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.05 -0.03 0.00 -0.05 0.03 0.00 2 6 0.04 0.04 0.00 0.01 0.02 0.00 -0.02 -0.03 0.00 3 6 -0.04 0.04 0.00 0.01 -0.02 0.00 0.02 -0.03 0.00 4 6 0.02 0.01 0.00 0.05 0.03 0.00 0.05 0.03 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.28 -0.14 0.00 -0.59 0.31 0.00 0.56 -0.30 0.00 7 1 -0.39 -0.50 0.00 -0.14 -0.19 0.00 0.19 0.25 0.00 8 1 0.39 -0.50 0.00 -0.14 0.19 0.00 -0.19 0.25 0.00 9 1 -0.28 -0.14 0.00 -0.59 -0.31 0.00 -0.56 -0.30 0.00 ------------------- - 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 8 and mass 15.99491 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: 68.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 190.30197 195.74120 386.04317 X -0.00001 1.00000 0.00003 Y 1.00000 0.00001 0.00006 Z -0.00006 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.45514 0.44249 0.22436 Rotational constants (GHZ): 9.48357 9.22004 4.67497 Zero-point vibrational energy 182633.0 (Joules/Mol) 43.65034 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 873.30 901.19 996.29 1075.74 1156.57 (Kelvin) 1165.94 1267.22 1279.00 1460.92 1527.94 1577.45 1667.22 1765.73 1856.37 2032.29 2153.59 2252.44 4702.83 4717.34 4746.32 4755.69 Zero-point correction= 0.069561 (Hartree/Particle) Thermal correction to Energy= 0.073325 Thermal correction to Enthalpy= 0.074269 Thermal correction to Gibbs Free Energy= 0.043272 Sum of electronic and zero-point Energies= -229.411718 Sum of electronic and thermal Energies= -229.407955 Sum of electronic and thermal Enthalpies= -229.407011 Sum of electronic and thermal Free Energies= -229.438007 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.012 13.629 65.238 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.570 Rotational 0.889 2.981 24.179 Vibrational 44.235 7.667 2.490 Vibration 1 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.124798D-19 -19.903794 -45.830179 Total V=0 0.123620D+13 12.092088 27.843062 Vib (Bot) 0.131829D-31 -31.879991 -73.406391 Vib (Bot) 1 0.244240D+00 -0.612183 -1.409603 Vib (V=0) 0.130584D+01 0.115891 0.266850 Vib (V=0) 1 0.105647D+01 0.023855 0.054928 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.220531D+08 7.343470 16.908964 Rotational 0.429267D+05 4.632727 10.667248 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004932 0.000005383 -0.000002596 2 6 0.000002432 0.000000770 0.000004901 3 6 -0.000002636 0.000002509 -0.000005496 4 6 -0.000005051 0.000004665 0.000004765 5 8 0.000000080 -0.000007590 -0.000001598 6 1 0.000000069 -0.000001992 -0.000000322 7 1 0.000002466 -0.000000641 0.000000773 8 1 -0.000002226 -0.000001129 -0.000000963 9 1 -0.000000066 -0.000001977 0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007590 RMS 0.000003259 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 --- 0.02085 0.02749 0.04364 0.05403 0.05524 Eigenvalues --- 0.05560 0.06243 0.15013 0.17140 0.19383 Eigenvalues --- 0.20424 0.21803 0.28098 0.39124 0.61877 Eigenvalues --- 0.77188 0.79208 0.98613 1.08880 1.32001 Eigenvalues --- 1.33145 Angle between quadratic step and forces= 57.39 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000005 -0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.06832 0.00000 0.00000 0.00001 0.00001 -2.06832 Y1 0.65994 0.00001 0.00000 0.00001 0.00001 0.65995 Z1 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 X2 -1.34991 0.00000 0.00000 0.00001 0.00001 -1.34990 Y2 -1.81926 0.00000 0.00000 0.00001 0.00001 -1.81925 Z2 0.00012 0.00000 0.00000 0.00003 0.00003 0.00015 X3 1.34991 0.00000 0.00000 -0.00001 -0.00001 1.34990 Y3 -1.81926 0.00000 0.00000 0.00001 0.00001 -1.81925 Z3 0.00010 -0.00001 0.00000 -0.00003 -0.00003 0.00006 X4 2.06832 -0.00001 0.00000 -0.00001 -0.00001 2.06832 Y4 0.65994 0.00000 0.00000 0.00001 0.00001 0.65995 Z4 -0.00013 0.00000 0.00000 0.00003 0.00003 -0.00011 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 2.19639 -0.00001 0.00000 -0.00001 0.00000 2.19639 Z5 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00013 X6 -3.87494 0.00000 0.00000 0.00000 0.00000 -3.87495 Y6 1.60086 0.00000 0.00000 -0.00002 -0.00001 1.60084 Z6 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 X7 -2.60055 0.00000 0.00000 0.00005 0.00005 -2.60050 Y7 -3.43050 0.00000 0.00000 -0.00002 -0.00001 -3.43051 Z7 0.00024 0.00000 0.00000 0.00005 0.00005 0.00029 X8 2.60055 0.00000 0.00000 -0.00005 -0.00005 2.60050 Y8 -3.43050 0.00000 0.00000 -0.00002 -0.00001 -3.43051 Z8 0.00018 0.00000 0.00000 -0.00006 -0.00006 0.00012 X9 3.87494 0.00000 0.00000 0.00000 0.00000 3.87495 Y9 1.60086 0.00000 0.00000 -0.00002 -0.00001 1.60084 Z9 -0.00027 0.00000 0.00000 0.00004 0.00004 -0.00022 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000058 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-6.224529D-10 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 2976 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 21:52:48 2014.