Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86643/Gau-10103.inp" -scrdir="/home/scan-user-1/run/86643/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10104. 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 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6365980.cx1b/rwf ---------------------------------------------- # nmr=giao mp2/6-311+g(2d,p) geom=connectivity ---------------------------------------------- 1/38=1,57=2/1; 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=1/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=4,8=1,10=90,19=100/1; 9/15=4,16=-3/6; 10/6=1000,13=1100,21=1,45=16/2; 8/6=4,8=1,10=90,19=100/11,4; 10/5=1,20=4/2; 11/12=2,14=100,16=1,28=-2/12; 6/7=2,8=2,9=2,10=2/1; 99/9=1/99; --------- 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 Bq 0. -0.01294 0. Bq 0.01097 -0.02112 0.99991 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 10 0 0 0.000000 -0.012938 0.000000 11 0 0 0.010969 -0.021119 0.999906 --------------------------------------------------------------------- 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 10 Bq 1.152871 1.188424 1.188425 1.152871 1.175220 11 Bq 1.535904 1.553175 1.543062 1.520253 1.549355 6 7 8 9 10 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 10 Bq 2.223602 2.267697 2.267697 2.223602 0.000000 11 Bq 2.450183 2.478487 2.466289 2.431826 1.000000 11 11 Bq 0.000000 Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry C4H4O Framework group C1[X(C4H4O)] NUMDOF-- NAT= 9 NAtoms= 11 Deg. of freedom 0 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4835658 9.2200374 4.6749725 Standard basis: 6-311+G(2d,p) (5D, 7F) Warning: center 10 has no basis functions! Warning: center 11 has no basis functions! 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6822784151 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=83468596. 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 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 159 NOA= 18 NOB= 18 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.10601021D+03 Disk-based method using ON**2 memory for 18 occupieds at a time. Permanent disk used for amplitudes= 7951554 words. Estimated scratch disk usage= 188953075 words. Actual scratch disk usage= 154372595 words. JobTyp=1 Pass 1: I= 1 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 154372595 words. JobTyp=1 Pass 1: I= 1 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 = 0.3605993456D-01 E2= -0.1106841984D+00 alpha-beta T2 = 0.1940273956D+00 E2= -0.6728632598D+00 beta-beta T2 = 0.3605993456D-01 E2= -0.1106841984D+00 ANorm= 0.1125232094D+01 E2 = -0.8942316566D+00 EUMP2 = -0.22958319009692D+03 IDoAtm=11111111111 Differentiating once with respect to magnetic field using GIAOs. Differentiating once with respect to nuclear magnetic moments. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in canonical form, NReq=83363506. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 36. 36 vectors produced by pass 0 Test12= 7.05D-15 2.78D-09 XBig12= 2.01D+01 1.29D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 7.05D-15 2.78D-09 XBig12= 4.69D-01 2.77D-01. 36 vectors produced by pass 2 Test12= 7.05D-15 2.78D-09 XBig12= 4.18D-03 1.40D-02. 36 vectors produced by pass 3 Test12= 7.05D-15 2.78D-09 XBig12= 3.39D-05 1.65D-03. 36 vectors produced by pass 4 Test12= 7.05D-15 2.78D-09 XBig12= 1.52D-07 1.02D-04. 36 vectors produced by pass 5 Test12= 7.05D-15 2.78D-09 XBig12= 1.03D-09 9.90D-06. 36 vectors produced by pass 6 Test12= 7.05D-15 2.78D-09 XBig12= 4.92D-12 4.56D-07. 18 vectors produced by pass 7 Test12= 7.05D-15 2.78D-09 XBig12= 2.22D-14 3.68D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 270 with 36 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 40.6313 Anisotropy = 123.4964 XX= -53.1516 YX= 1.8054 ZX= 0.0079 XY= -19.8777 YY= 52.0831 ZY= 0.0042 XZ= 0.0056 YZ= 0.0067 ZZ= 122.9622 Eigenvalues: -53.9218 52.8534 122.9622 2 C Isotropic = 78.1709 Anisotropy = 142.7216 XX= 5.3998 YX= -48.4749 ZX= 0.0047 XY= -43.7627 YY= 55.7943 ZY= 0.0062 XZ= 0.0076 YZ= 0.0066 ZZ= 173.3187 Eigenvalues: -21.9562 83.1503 173.3187 3 C Isotropic = 78.1708 Anisotropy = 142.7217 XX= 5.3995 YX= 48.4752 ZX= -0.0011 XY= 43.7628 YY= 55.7942 ZY= 0.0081 XZ= 0.0025 YZ= 0.0065 ZZ= 173.3186 Eigenvalues: -21.9566 83.1504 173.3186 4 C Isotropic = 40.6310 Anisotropy = 123.4968 XX= -53.1521 YX= -1.8053 ZX= 0.0093 XY= 19.8779 YY= 52.0829 ZY= 0.0042 XZ= 0.0052 YZ= 0.0042 ZZ= 122.9622 Eigenvalues: -53.9224 52.8532 122.9622 5 O Isotropic = 55.3554 Anisotropy = 329.5336 XX= -71.0961 YX= -0.0002 ZX= 0.0139 XY= -0.0001 YY= -37.8822 ZY= 0.0179 XZ= 0.0029 YZ= 0.0199 ZZ= 275.0445 Eigenvalues: -71.0961 -37.8822 275.0445 6 H Isotropic = 24.3585 Anisotropy = 3.0072 XX= 25.3808 YX= 0.6721 ZX= -0.0002 XY= 0.0964 YY= 26.2130 ZY= -0.0003 XZ= -0.0002 YZ= -0.0003 ZZ= 21.4817 Eigenvalues: 21.4817 25.2305 26.3633 7 H Isotropic = 25.4678 Anisotropy = 2.5138 XX= 25.9523 YX= -0.3225 ZX= -0.0001 XY= -0.4470 YY= 27.0194 ZY= -0.0002 XZ= -0.0001 YZ= -0.0003 ZZ= 23.4317 Eigenvalues: 23.4317 25.8280 27.1437 8 H Isotropic = 25.4678 Anisotropy = 2.5138 XX= 25.9522 YX= 0.3225 ZX= -0.0001 XY= 0.4470 YY= 27.0194 ZY= -0.0002 XZ= -0.0001 YZ= -0.0002 ZZ= 23.4317 Eigenvalues: 23.4317 25.8280 27.1437 9 H Isotropic = 24.3585 Anisotropy = 3.0072 XX= 25.3808 YX= -0.6721 ZX= -0.0001 XY= -0.0964 YY= 26.2130 ZY= -0.0003 XZ= -0.0001 YZ= -0.0002 ZZ= 21.4817 Eigenvalues: 21.4817 25.2305 26.3633 10 Bq Isotropic = 11.9603 Anisotropy = 11.5823 XX= 8.5425 YX= 0.0000 ZX= -0.0001 XY= 0.0000 YY= 19.6818 ZY= -0.0007 XZ= -0.0001 YZ= -0.0008 ZZ= 7.6565 Eigenvalues: 7.6565 8.5425 19.6818 11 Bq Isotropic = 8.9399 Anisotropy = 27.3880 XX= 2.7618 YX= -0.0662 ZX= -0.0366 XY= -0.0487 YY= -3.0943 ZY= 0.8513 XZ= 0.0453 YZ= 1.5207 ZZ= 27.1521 Eigenvalues: -3.1413 2.7623 27.1986 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= 289951272 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3605993456D-01 E2= -0.1106841984D+00 alpha-beta T2 = 0.1940273956D+00 E2= -0.6728632597D+00 beta-beta T2 = 0.3605993456D-01 E2= -0.1106841984D+00 ANorm= 0.1591318488D+01 E2 = -0.8942316566D+00 EUMP2 = -0.22958319009692D+03 IDoAtm=11111111111 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=4.74D-03 Max=6.28D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-03 Max=2.11D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.33D-04 Max=1.42D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.51D-04 Max=5.00D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.08D-05 Max=1.43D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.16D-05 Max=3.30D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.54D-06 Max=7.41D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.85D-06 Max=2.25D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.00D-07 Max=3.15D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.26D-08 Max=7.63D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.20D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.55D-09 Max=1.47D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.19D-10 Max=2.46D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.06D-11 Max=3.34D-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. 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. Calculating GIAO nuclear magnetic shielding tensors. MP2 GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 52.0543 Anisotropy = 98.4083 XX= -18.7551 YX= 17.1764 ZX= 0.0056 XY= -1.1369 YY= 57.2581 ZY= 0.0030 XZ= 0.0038 YZ= 0.0056 ZZ= 117.6598 Eigenvalues: -19.5920 58.0950 117.6598 2 C Isotropic = 87.1606 Anisotropy = 128.0267 XX= 35.7040 YX= -39.1779 ZX= 0.0039 XY= -40.5339 YY= 53.2661 ZY= 0.0062 XZ= 0.0070 YZ= 0.0065 ZZ= 172.5118 Eigenvalues: 3.6733 85.2968 172.5118 3 C Isotropic = 87.1605 Anisotropy = 128.0268 XX= 35.7038 YX= 39.1780 ZX= -0.0008 XY= 40.5340 YY= 53.2661 ZY= 0.0083 XZ= 0.0018 YZ= 0.0070 ZZ= 172.5117 Eigenvalues: 3.6730 85.2969 172.5117 4 C Isotropic = 52.0541 Anisotropy = 98.4085 XX= -18.7553 YX= -17.1764 ZX= 0.0086 XY= 1.1370 YY= 57.2579 ZY= 0.0043 XZ= 0.0051 YZ= 0.0040 ZZ= 117.6598 Eigenvalues: -19.5922 58.0948 117.6598 5 O Isotropic = 50.8391 Anisotropy = 324.0234 XX= -81.1420 YX= 0.0000 ZX= 0.0135 XY= 0.0000 YY= -33.1955 ZY= 0.0170 XZ= 0.0015 YZ= 0.0185 ZZ= 266.8547 Eigenvalues: -81.1420 -33.1955 266.8547 6 H Isotropic = 24.1189 Anisotropy = 2.6741 XX= 25.6804 YX= 0.1866 ZX= -0.0002 XY= 0.3985 YY= 25.5150 ZY= -0.0003 XZ= -0.0003 YZ= -0.0002 ZZ= 21.1614 Eigenvalues: 21.1614 25.2936 25.9017 7 H Isotropic = 25.1876 Anisotropy = 1.8097 XX= 26.1629 YX= 0.5417 ZX= -0.0001 XY= -0.3497 YY= 26.3542 ZY= -0.0002 XZ= -0.0001 YZ= -0.0003 ZZ= 23.0457 Eigenvalues: 23.0457 26.1230 26.3941 8 H Isotropic = 25.1876 Anisotropy = 1.8097 XX= 26.1629 YX= -0.5417 ZX= 0.0000 XY= 0.3497 YY= 26.3542 ZY= -0.0002 XZ= -0.0001 YZ= -0.0001 ZZ= 23.0457 Eigenvalues: 23.0457 26.1231 26.3941 9 H Isotropic = 24.1189 Anisotropy = 2.6741 XX= 25.6803 YX= -0.1866 ZX= -0.0002 XY= -0.3985 YY= 25.5150 ZY= -0.0002 XZ= -0.0001 YZ= -0.0002 ZZ= 21.1614 Eigenvalues: 21.1614 25.2936 25.9016 10 Bq Isotropic = 12.4470 Anisotropy = 6.5902 XX= 8.2817 YX= 0.0000 ZX= 0.0001 XY= 0.0000 YY= 16.8405 ZY= -0.0003 XZ= 0.0000 YZ= -0.0003 ZZ= 12.2189 Eigenvalues: 8.2817 12.2189 16.8405 11 Bq Isotropic = 9.7412 Anisotropy = 30.2277 XX= 1.8452 YX= -0.0385 ZX= -0.0474 XY= -0.0242 YY= -2.4564 ZY= 1.0463 XZ= 0.0635 YZ= 1.7012 ZZ= 29.8346 Eigenvalues: -2.5149 1.8454 29.8930 Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 10 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 1 C -0.028982 0.000483 0.010898 0.000000 0.000000 2 C 0.410157 -0.020975 -0.001806 0.000000 0.000000 3 C -0.020975 0.410157 -0.019370 0.000000 0.000000 4 C 0.000483 -0.028982 0.420213 0.000000 0.000000 5 O 0.006528 0.006528 -0.038760 0.000000 0.000000 6 H -0.001774 -0.000053 -0.000184 0.000000 0.000000 7 H 0.529345 -0.001530 -0.000053 0.000000 0.000000 8 H -0.001530 0.529345 -0.001774 0.000000 0.000000 9 H -0.000053 -0.001774 0.500216 0.000000 0.000000 10 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 11 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 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 10 Bq 0.000000 11 Bq 0.000000 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 10 Bq 0.000000 11 Bq 0.000000 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= 0.0000 XXXZ= 0.0009 YYYX= 0.0000 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 1\1\GINC-CX1-15-35-1\SP\RMP2-Full\6-311+G(2d,p)\C4H4O1\SCAN-USER-1\27- Jan-2014\0\\# nmr=giao mp2/6-311+g(2d,p) geom=connectivity\\furan_opt\ \0,1\C,0,-1.094509,0.349225,0.000024\C,0,-0.714341,-0.962711,0.000065\ C,0,0.714341,-0.962712,0.000051\C,0,1.094509,0.349225,-0.000071\O,0,0. ,1.162282,-0.000065\H,0,-2.050531,0.847136,0.000032\H,0,-1.376152,-1.8 15341,0.000125\H,0,1.376152,-1.815341,0.000094\H,0,2.050531,0.847136,- 0.000141\Bq,0,0.,-0.0129382,0.\Bq,0,0.0109686,-0.02111944,0.99990637\\ Version=ES64L-G09RevD.01\HF=-228.6889584\MP2=-229.5831901\RMSD=1.649e- 09\PG=C01 [X(C4H4O1)]\\@ THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 0 hours 38 minutes 7.3 seconds. File lengths (MBytes): RWF= 4524 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 15:51:51 2014.