Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70849/Gau-14017.inp -scrdir=/home/scan-user-1/run/70849/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 14018. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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-G09RevC.01 23-Sep-2011 1-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3760468.cx1b/rwf ----------------------------------------------------- # mpw1pw91/6-31G(d,p) NMR SCRF=(CPCM,Solvent=benzene) ----------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,72=12,74=-7/1,2,8,3; 4//1; 5/5=2,38=5,53=12/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; --------- [taxolop] --------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.01582 2.32955 0.72345 C -0.0924 1.45768 -0.17806 C -0.854 0.10871 -0.62783 C -2.39467 0.13583 -0.34842 C -2.97172 1.51587 -0.72067 C -2.37244 2.68111 0.09596 C 1.15329 1.17884 0.73577 C 2.60242 1.56117 0.35032 C 1.21317 -1.23093 -0.7937 C -0.17042 -1.22044 -0.21023 C 3.71529 0.46748 0.47484 C 2.38114 -1.28916 -0.13775 C 2.58847 -1.52317 1.34813 C 3.5625 -0.37912 1.76551 C 3.654 -0.62617 -0.6608 C 4.89515 -1.54882 -0.5957 C 3.59343 -0.06267 -2.08464 O 0.933 0.80037 1.87834 C 0.27577 2.25907 -1.44234 S -3.20514 -1.14916 -1.45677 C -4.34138 -1.87781 -0.21877 C -3.59674 -1.94 1.10666 S -2.8728 -0.28589 1.41981 H -0.48485 3.25126 0.99169 H -1.16435 1.78629 1.65842 H -0.79908 0.12607 -1.72563 H -2.76005 1.66412 -1.78619 H -4.05989 1.49088 -0.62428 H -3.05773 2.96877 0.90015 H -2.28206 3.55764 -0.55478 H 2.64872 2.01465 -0.639 H 2.86264 2.35244 1.0658 H 1.24638 -0.98736 -1.85551 H -0.15429 -1.31476 0.87669 H -0.78049 -2.03999 -0.60574 H 4.67691 0.99532 0.44441 H 1.65574 -1.49036 1.91018 H 3.0326 -2.51167 1.51836 H 4.53394 -0.77305 2.07616 H 3.15962 0.2069 2.59111 H 4.83067 -2.31465 -1.37578 H 5.81033 -0.97184 -0.77077 H 5.00432 -2.06372 0.36009 H 4.51652 0.48135 -2.31315 H 3.50221 -0.87297 -2.81624 H 2.75757 0.61876 -2.2468 H -0.62254 2.50786 -2.01405 H 0.77203 3.20257 -1.19126 H 0.93125 1.69423 -2.11038 H -4.60962 -2.87543 -0.57966 H -5.24812 -1.27409 -0.13277 H -4.27353 -2.15342 1.93965 H -2.81222 -2.70007 1.08368 Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 1.015815 2.329546 -0.723447 2 6 0 0.092396 1.457678 0.178060 3 6 0 0.853998 0.108710 0.627832 4 6 0 2.394669 0.135834 0.348420 5 6 0 2.971719 1.515868 0.720667 6 6 0 2.372436 2.681106 -0.095957 7 6 0 -1.153289 1.178842 -0.735769 8 6 0 -2.602417 1.561171 -0.350316 9 6 0 -1.213174 -1.230933 0.793703 10 6 0 0.170415 -1.220441 0.210226 11 6 0 -3.715288 0.467485 -0.474843 12 6 0 -2.381137 -1.289165 0.137749 13 6 0 -2.588470 -1.523169 -1.348132 14 6 0 -3.562503 -0.379121 -1.765505 15 6 0 -3.653998 -0.626171 0.660796 16 6 0 -4.895150 -1.548819 0.595699 17 6 0 -3.593432 -0.062669 2.084640 18 8 0 -0.933005 0.800373 -1.878336 19 6 0 -0.275766 2.259070 1.442342 20 16 0 3.205138 -1.149158 1.456774 21 6 0 4.341379 -1.877815 0.218774 22 6 0 3.596740 -1.939995 -1.106660 23 16 0 2.872799 -0.285891 -1.419810 24 1 0 0.484854 3.251260 -0.991693 25 1 0 1.164353 1.786288 -1.658423 26 1 0 0.799078 0.126067 1.725629 27 1 0 2.760051 1.664120 1.786185 28 1 0 4.059890 1.490875 0.624285 29 1 0 3.057732 2.968774 -0.900154 30 1 0 2.282059 3.557637 0.554777 31 1 0 -2.648715 2.014652 0.639002 32 1 0 -2.862640 2.352440 -1.065797 33 1 0 -1.246384 -0.987364 1.855507 34 1 0 0.154294 -1.314763 -0.876694 35 1 0 0.780489 -2.039988 0.605741 36 1 0 -4.676905 0.995320 -0.444411 37 1 0 -1.655736 -1.490359 -1.910178 38 1 0 -3.032603 -2.511668 -1.518355 39 1 0 -4.533936 -0.773046 -2.076159 40 1 0 -3.159620 0.206902 -2.591107 41 1 0 -4.830669 -2.314647 1.375782 42 1 0 -5.810334 -0.971841 0.770766 43 1 0 -5.004321 -2.063718 -0.360092 44 1 0 -4.516524 0.481350 2.313145 45 1 0 -3.502214 -0.872968 2.816241 46 1 0 -2.757568 0.618761 2.246804 47 1 0 0.622540 2.507859 2.014047 48 1 0 -0.772033 3.202571 1.191265 49 1 0 -0.931251 1.694231 2.110382 50 1 0 4.609622 -2.875432 0.579658 51 1 0 5.248119 -1.274089 0.132766 52 1 0 4.273527 -2.153425 -1.939647 53 1 0 2.812222 -2.700067 -1.083676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4370497 0.1570351 0.1461410 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2527.4988336783 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T NBF= 503 NBsUse= 503 1.00D-06 NBFU= 503 Harris functional with IExCor= 908 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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) (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) (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 of the initial guess is 1-A. 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. Error on total polarization charges = 0.00784 SCF Done: E(RmPW1PW91) = -1651.63861587 A.U. after 12 cycles Convg = 0.5662D-08 -V/T = 2.0066 Range of M.O.s used for correlation: 1 503 NBasis= 503 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 503 NOA= 95 NOB= 95 NVA= 408 NVB= 408 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 10101102 FMFlg1= 0 NFxFlg= 40000000 DoJE=F BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 6100 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 7 NGrid= 3045. Symmetry not used in FoFCou. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.29D-12 3.33D-08 XBig12= 7.22D+01 1.23D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.29D-12 3.33D-08 XBig12= 2.19D-01 2.99D-01. 3 vectors produced by pass 2 Test12= 1.29D-12 3.33D-08 XBig12= 3.57D-03 3.04D-02. 3 vectors produced by pass 3 Test12= 1.29D-12 3.33D-08 XBig12= 1.37D-05 8.98D-04. 3 vectors produced by pass 4 Test12= 1.29D-12 3.33D-08 XBig12= 7.78D-08 7.31D-05. 3 vectors produced by pass 5 Test12= 1.29D-12 3.33D-08 XBig12= 4.13D-10 5.82D-06. 3 vectors produced by pass 6 Test12= 1.29D-12 3.33D-08 XBig12= 2.40D-12 2.66D-07. Inverted reduced A of dimension 21 with in-core refinement. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 162.2019 Anisotropy = 17.9858 XX= 166.3198 YX= 5.5017 ZX= -5.6091 XY= 13.4548 YY= 156.4130 ZY= -7.4474 XZ= -1.9197 YZ= 1.7803 ZZ= 163.8728 Eigenvalues: 150.6535 161.7597 174.1925 2 C Isotropic = 140.6678 Anisotropy = 26.1982 XX= 149.5518 YX= 6.1484 ZX= 13.6564 XY= 5.4044 YY= 140.7613 ZY= 0.1038 XZ= 13.2552 YZ= -1.2415 ZZ= 131.6902 Eigenvalues: 123.8274 140.0427 158.1332 3 C Isotropic = 131.1981 Anisotropy = 16.2185 XX= 138.6422 YX= -10.4832 ZX= -1.3103 XY= -0.2608 YY= 133.3411 ZY= -3.7042 XZ= 0.4354 YZ= -0.5643 ZZ= 121.6109 Eigenvalues: 121.1137 130.4701 142.0104 4 C Isotropic = 110.3146 Anisotropy = 46.1551 XX= 93.8720 YX= -20.5945 ZX= 3.4125 XY= -26.7922 YY= 100.8965 ZY= -8.0014 XZ= 6.1305 YZ= -9.5950 ZZ= 136.1753 Eigenvalues: 73.3571 116.5020 141.0846 5 C Isotropic = 154.0902 Anisotropy = 30.5935 XX= 146.7344 YX= 4.6147 ZX= 8.6192 XY= 5.0009 YY= 170.6248 ZY= 11.0721 XZ= 6.1854 YZ= 4.6471 ZZ= 144.9113 Eigenvalues: 138.0983 149.6864 174.4859 6 C Isotropic = 175.9544 Anisotropy = 13.9136 XX= 178.7292 YX= -0.1127 ZX= 6.9052 XY= 0.3464 YY= 178.7529 ZY= -6.1145 XZ= 8.4832 YZ= -6.3576 ZZ= 170.3810 Eigenvalues: 163.7753 178.8578 185.2301 7 C Isotropic = -15.4395 Anisotropy = 174.1795 XX= -77.9883 YX= 20.0041 ZX= -1.7819 XY= 23.9510 YY= 80.6280 ZY= -53.0655 XZ= -4.1587 YZ= -48.0896 ZZ= -48.9584 Eigenvalues: -81.8362 -65.1625 100.6802 8 C Isotropic = 158.8269 Anisotropy = 17.1851 XX= 170.1452 YX= -0.2343 ZX= 0.8343 XY= -1.3919 YY= 163.2883 ZY= -12.9664 XZ= -4.4727 YZ= -2.9656 ZZ= 143.0473 Eigenvalues: 140.1569 166.0403 170.2837 9 C Isotropic = 76.0901 Anisotropy = 126.4924 XX= 70.9693 YX= 13.0570 ZX= 31.9848 XY= 8.5165 YY= 153.3661 ZY= -38.6292 XZ= 34.6109 YZ= -26.9763 ZZ= 3.9349 Eigenvalues: -16.7670 84.6189 160.4183 10 C Isotropic = 165.1179 Anisotropy = 25.8910 XX= 174.6668 YX= 4.1821 ZX= -9.5319 XY= 10.7837 YY= 173.0994 ZY= -0.1720 XZ= -6.4196 YZ= 1.0116 ZZ= 147.5874 Eigenvalues: 145.1988 167.7763 182.3786 11 C Isotropic = 142.0588 Anisotropy = 22.9307 XX= 138.4485 YX= 0.8859 ZX= 0.2821 XY= -5.6315 YY= 145.6174 ZY= -10.5750 XZ= 2.8486 YZ= -15.3126 ZZ= 142.1105 Eigenvalues: 130.7821 138.0484 157.3460 12 C Isotropic = 46.9751 Anisotropy = 148.1861 XX= 28.1911 YX= 20.4376 ZX= 35.0902 XY= 21.8083 YY= 129.3118 ZY= -42.3608 XZ= 22.6638 YZ= -56.6797 ZZ= -16.5776 Eigenvalues: -47.1211 42.2805 145.7658 13 C Isotropic = 167.9303 Anisotropy = 22.4673 XX= 154.8795 YX= 1.6619 ZX= 12.9764 XY= -13.5507 YY= 169.4804 ZY= -1.5256 XZ= 4.5342 YZ= -0.7727 ZZ= 179.4310 Eigenvalues: 150.5646 170.3178 182.9085 14 C Isotropic = 171.7096 Anisotropy = 18.4552 XX= 165.3148 YX= -10.9949 ZX= -1.3866 XY= -13.6139 YY= 173.2077 ZY= 4.7107 XZ= 1.9024 YZ= 4.5846 ZZ= 176.6065 Eigenvalues: 155.9095 175.2063 184.0131 15 C Isotropic = 146.6965 Anisotropy = 9.6374 XX= 140.2067 YX= -8.8235 ZX= -8.8631 XY= -1.5942 YY= 149.5824 ZY= -5.6741 XZ= -1.7991 YZ= -0.5152 ZZ= 150.3006 Eigenvalues: 135.3670 151.6012 153.1215 16 C Isotropic = 170.7594 Anisotropy = 38.2566 XX= 182.7796 YX= 19.1105 ZX= 0.6179 XY= 17.7330 YY= 171.0958 ZY= -0.1172 XZ= -0.7923 YZ= 0.6243 ZZ= 158.4027 Eigenvalues: 157.5361 158.4782 196.2637 17 C Isotropic = 172.9356 Anisotropy = 24.7176 XX= 166.8577 YX= 4.3520 ZX= -5.5271 XY= 9.1589 YY= 167.4851 ZY= 7.8832 XZ= 2.6516 YZ= 12.6461 ZZ= 184.4640 Eigenvalues: 157.6829 171.7099 189.4140 18 O Isotropic = -244.5370 Anisotropy = 917.5766 XX= -333.1582 YX= 77.1269 ZX= 27.4910 XY= 68.4749 YY= 279.9400 ZY= -235.0430 XZ= 65.7090 YZ= -351.5898 ZZ= -680.3928 Eigenvalues: -772.4481 -328.3436 367.1807 19 C Isotropic = 167.7279 Anisotropy = 32.3652 XX= 158.8473 YX= -12.9625 ZX= -2.7863 XY= -14.1391 YY= 173.5540 ZY= 9.9980 XZ= -13.3620 YZ= 8.0572 ZZ= 170.7823 Eigenvalues: 150.4422 163.4367 189.3047 20 S Isotropic = 398.1746 Anisotropy = 428.9173 XX= 381.0745 YX= -238.2283 ZX= 61.0159 XY= -209.5428 YY= 446.2777 ZY= -107.8825 XZ= 96.7309 YZ= -68.6430 ZZ= 367.1715 Eigenvalues: 187.4047 322.9996 684.1194 21 C Isotropic = 153.4159 Anisotropy = 32.5343 XX= 152.5410 YX= -30.9910 ZX= -0.2156 XY= -16.8011 YY= 133.6894 ZY= 7.9948 XZ= 8.9460 YZ= -2.7123 ZZ= 174.0172 Eigenvalues: 117.0489 168.0933 175.1054 22 C Isotropic = 148.9721 Anisotropy = 32.5666 XX= 124.3139 YX= -17.5505 ZX= 21.1158 XY= -32.0979 YY= 155.2529 ZY= 5.4420 XZ= 3.6538 YZ= 8.2883 ZZ= 167.3496 Eigenvalues: 107.2001 169.0331 170.6832 23 S Isotropic = 447.8400 Anisotropy = 363.5998 XX= 347.4038 YX= -105.5199 ZX= -81.6433 XY= -132.1475 YY= 451.5684 ZY= 102.0729 XZ= -89.7747 YZ= 151.8153 ZZ= 544.5477 Eigenvalues: 269.7115 383.5685 690.2398 24 H Isotropic = 30.6823 Anisotropy = 8.3803 XX= 30.7724 YX= -1.6851 ZX= 1.6147 XY= -0.8808 YY= 33.5564 ZY= -3.6751 XZ= 0.9557 YZ= -4.6493 ZZ= 27.7183 Eigenvalues: 25.4933 30.2846 36.2692 25 H Isotropic = 29.4186 Anisotropy = 4.7629 XX= 28.5184 YX= -0.5092 ZX= -0.1856 XY= -0.1359 YY= 27.4879 ZY= 0.3670 XZ= -0.3053 YZ= 2.1821 ZZ= 32.2496 Eigenvalues: 27.1217 28.5402 32.5939 26 H Isotropic = 29.8007 Anisotropy = 5.6247 XX= 31.6391 YX= -3.0185 ZX= -1.0374 XY= -2.2935 YY= 27.8622 ZY= -0.3488 XZ= -1.9125 YZ= 0.7300 ZZ= 29.9010 Eigenvalues: 26.4113 29.4404 33.5505 27 H Isotropic = 29.4570 Anisotropy = 7.6503 XX= 26.3351 YX= -0.6822 ZX= 2.4329 XY= -0.8176 YY= 29.8504 ZY= 3.6220 XZ= 1.6646 YZ= 2.6280 ZZ= 32.1857 Eigenvalues: 24.9861 28.8278 34.5573 28 H Isotropic = 29.4493 Anisotropy = 7.5172 XX= 33.7713 YX= 0.8921 ZX= 1.5834 XY= 1.5159 YY= 30.3244 ZY= 0.1957 XZ= 2.1276 YZ= -0.1615 ZZ= 24.2524 Eigenvalues: 23.8968 29.9905 34.4608 29 H Isotropic = 29.9558 Anisotropy = 10.9683 XX= 31.3987 YX= 3.1610 ZX= -3.3241 XY= 3.9841 YY= 30.0357 ZY= -4.3427 XZ= -3.4982 YZ= -3.2789 ZZ= 28.4331 Eigenvalues: 25.2880 27.3115 37.2680 30 H Isotropic = 30.1487 Anisotropy = 10.7624 XX= 27.6308 YX= 1.1992 ZX= 1.2493 XY= 1.4055 YY= 35.8455 ZY= 3.7853 XZ= 0.6029 YZ= 3.2807 ZZ= 26.9698 Eigenvalues: 25.6254 27.4971 37.3236 31 H Isotropic = 28.8360 Anisotropy = 6.1073 XX= 29.8830 YX= 1.7950 ZX= 0.6991 XY= 2.1430 YY= 29.1945 ZY= 2.8319 XZ= 2.7496 YZ= 1.5338 ZZ= 27.4305 Eigenvalues: 25.9158 27.6846 32.9075 32 H Isotropic = 30.2776 Anisotropy = 9.0729 XX= 29.2839 YX= -0.7349 ZX= 1.6156 XY= -1.7473 YY= 34.2554 ZY= -4.8756 XZ= 1.0692 YZ= -2.7148 ZZ= 27.2936 Eigenvalues: 25.4745 29.0321 36.3262 33 H Isotropic = 26.3155 Anisotropy = 8.5340 XX= 31.9396 YX= -0.0617 ZX= 0.3147 XY= 1.0022 YY= 23.9453 ZY= -1.2909 XZ= -1.2981 YZ= -1.5097 ZZ= 23.0617 Eigenvalues: 22.0337 24.9080 32.0048 34 H Isotropic = 29.2230 Anisotropy = 5.9575 XX= 33.0909 YX= 1.0526 ZX= -0.2954 XY= -0.3278 YY= 25.4168 ZY= 1.8944 XZ= 1.1974 YZ= 2.3033 ZZ= 29.1613 Eigenvalues: 24.4740 30.0004 33.1947 35 H Isotropic = 28.8542 Anisotropy = 9.0630 XX= 33.8034 YX= -0.9574 ZX= 1.3676 XY= -2.5765 YY= 30.3446 ZY= -2.9229 XZ= 0.9202 YZ= -2.1233 ZZ= 22.4147 Eigenvalues: 21.6488 30.0176 34.8962 36 H Isotropic = 29.7459 Anisotropy = 8.3689 XX= 33.8848 YX= -2.4335 ZX= 0.3686 XY= -3.2704 YY= 29.3640 ZY= -0.3512 XZ= 0.8513 YZ= -0.6108 ZZ= 25.9888 Eigenvalues: 25.9137 27.9987 35.3251 37 H Isotropic = 29.5352 Anisotropy = 7.0513 XX= 33.4865 YX= -0.8919 ZX= -1.0433 XY= -0.2180 YY= 26.4598 ZY= 2.4446 XZ= -2.4871 YZ= 1.4089 ZZ= 28.6594 Eigenvalues: 25.3188 29.0508 34.2361 38 H Isotropic = 29.7027 Anisotropy = 10.9243 XX= 28.0212 YX= 2.1005 ZX= 0.6240 XY= 2.5476 YY= 34.8620 ZY= 4.4927 XZ= 0.4913 YZ= 3.2964 ZZ= 26.2248 Eigenvalues: 24.6937 27.4289 36.9856 39 H Isotropic = 29.8427 Anisotropy = 10.7175 XX= 33.0868 YX= 2.3114 ZX= 4.3883 XY= 1.8929 YY= 26.0990 ZY= 1.3309 XZ= 4.6389 YZ= 1.2562 ZZ= 30.3423 Eigenvalues: 25.5147 27.0257 36.9877 40 H Isotropic = 29.1357 Anisotropy = 8.8235 XX= 27.6711 YX= 1.2145 ZX= -0.4198 XY= 1.5605 YY= 26.1560 ZY= -3.4007 XZ= -0.9439 YZ= -3.2190 ZZ= 33.5799 Eigenvalues: 24.5271 27.8620 35.0180 41 H Isotropic = 30.7105 Anisotropy = 10.4353 XX= 29.0938 YX= 3.9424 ZX= -1.6618 XY= 3.7111 YY= 33.0930 ZY= -4.6464 XZ= -0.9155 YZ= -3.4940 ZZ= 29.9447 Eigenvalues: 26.2263 28.2379 37.6674 42 H Isotropic = 30.7539 Anisotropy = 10.5395 XX= 37.5319 YX= -0.8239 ZX= -1.7766 XY= 0.6259 YY= 27.4280 ZY= 0.3108 XZ= -1.4340 YZ= 0.4577 ZZ= 27.3019 Eigenvalues: 26.8318 27.6497 37.7803 43 H Isotropic = 30.1693 Anisotropy = 8.5848 XX= 30.1186 YX= 4.9791 ZX= 0.9407 XY= 5.0303 YY= 29.3676 ZY= 3.5176 XZ= -0.4161 YZ= 2.5470 ZZ= 31.0217 Eigenvalues: 24.0780 30.5374 35.8925 44 H Isotropic = 30.6320 Anisotropy = 9.9150 XX= 32.5248 YX= -2.4670 ZX= -3.4681 XY= -2.7573 YY= 28.5854 ZY= 3.0535 XZ= -3.8395 YZ= 3.1263 ZZ= 30.7857 Eigenvalues: 26.4053 28.2486 37.2420 45 H Isotropic = 30.5127 Anisotropy = 9.1008 XX= 28.1746 YX= 0.6013 ZX= -0.5207 XY= 0.5770 YY= 28.5427 ZY= -3.5907 XZ= -0.2468 YZ= -3.8190 ZZ= 34.8208 Eigenvalues: 26.7271 28.2310 36.5799 46 H Isotropic = 30.3061 Anisotropy = 8.7943 XX= 32.1359 YX= 4.5247 ZX= -0.4927 XY= 5.1087 YY= 29.3242 ZY= 2.1437 XZ= 1.0846 YZ= 2.5550 ZZ= 29.4581 Eigenvalues: 25.0202 29.7290 36.1689 47 H Isotropic = 30.3118 Anisotropy = 6.0097 XX= 31.9924 YX= 0.7254 ZX= 0.7583 XY= 0.9228 YY= 28.0194 ZY= 4.4157 XZ= 0.5852 YZ= 3.8778 ZZ= 30.9237 Eigenvalues: 25.0661 31.5511 34.3183 48 H Isotropic = 30.6543 Anisotropy = 9.8776 XX= 30.7525 YX= -3.3044 ZX= -0.0309 XY= -3.4133 YY= 35.1989 ZY= 1.6388 XZ= -1.1278 YZ= 1.4316 ZZ= 26.0116 Eigenvalues: 25.7616 28.9620 37.2394 49 H Isotropic = 30.1241 Anisotropy = 7.5477 XX= 31.8141 YX= 2.3066 ZX= -2.9099 XY= 2.1541 YY= 28.2100 ZY= 1.0935 XZ= -4.3942 YZ= -0.4408 ZZ= 30.3483 Eigenvalues: 25.9608 29.2557 35.1560 50 H Isotropic = 28.7089 Anisotropy = 13.7024 XX= 27.8340 YX= -6.9476 ZX= 1.3964 XY= -6.3618 YY= 32.3254 ZY= -1.5125 XZ= 1.9964 YZ= -3.3538 ZZ= 25.9671 Eigenvalues: 23.0556 25.2272 37.8438 51 H Isotropic = 28.5436 Anisotropy = 12.5153 XX= 36.7084 YX= 0.6958 ZX= -1.3349 XY= 0.5140 YY= 23.9830 ZY= 1.2787 XZ= -1.4676 YZ= 1.7406 ZZ= 24.9394 Eigenvalues: 22.7519 25.9918 36.8872 52 H Isotropic = 28.6076 Anisotropy = 14.0574 XX= 27.2265 YX= -4.4288 ZX= -3.5282 XY= -4.9694 YY= 26.8067 ZY= 4.2611 XZ= -5.2700 YZ= 4.5479 ZZ= 31.7896 Eigenvalues: 22.3090 25.5346 37.9792 53 H Isotropic = 28.4318 Anisotropy = 9.8193 XX= 27.5580 YX= 1.2899 ZX= 1.2831 XY= 1.1543 YY= 34.1216 ZY= 2.6768 XZ= 1.8942 YZ= 2.1738 ZZ= 23.6158 Eigenvalues: 22.7243 27.5931 34.9780 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 (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) 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) (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) (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 -- -89.07409 -89.07178 -19.22026 -10.33434 -10.32314 Alpha occ. eigenvalues -- -10.28684 -10.28521 -10.27290 -10.26939 -10.26152 Alpha occ. eigenvalues -- -10.25667 -10.24913 -10.24880 -10.24709 -10.24201 Alpha occ. eigenvalues -- -10.23930 -10.23865 -10.23831 -10.23769 -10.23364 Alpha occ. eigenvalues -- -10.23235 -10.23192 -10.23153 -8.00753 -8.00469 Alpha occ. eigenvalues -- -5.94918 -5.94638 -5.94565 -5.94284 -5.93874 Alpha occ. eigenvalues -- -5.93592 -1.06042 -0.89091 -0.88268 -0.84961 Alpha occ. eigenvalues -- -0.80990 -0.79876 -0.77991 -0.77450 -0.75160 Alpha occ. eigenvalues -- -0.74697 -0.72266 -0.69806 -0.69562 -0.67140 Alpha occ. eigenvalues -- -0.66261 -0.63562 -0.61160 -0.60839 -0.60003 Alpha occ. eigenvalues -- -0.56778 -0.53456 -0.51984 -0.50682 -0.49815 Alpha occ. eigenvalues -- -0.49287 -0.48956 -0.48204 -0.47484 -0.47185 Alpha occ. eigenvalues -- -0.46101 -0.46021 -0.44030 -0.43896 -0.43404 Alpha occ. eigenvalues -- -0.42704 -0.41844 -0.40876 -0.40720 -0.40075 Alpha occ. eigenvalues -- -0.39639 -0.39217 -0.38972 -0.38600 -0.38065 Alpha occ. eigenvalues -- -0.37585 -0.37229 -0.36345 -0.35984 -0.35772 Alpha occ. eigenvalues -- -0.35518 -0.34301 -0.34166 -0.33525 -0.32896 Alpha occ. eigenvalues -- -0.32487 -0.32263 -0.31379 -0.31086 -0.29973 Alpha occ. eigenvalues -- -0.29625 -0.24814 -0.24497 -0.23738 -0.23159 Alpha virt. eigenvalues -- -0.00943 0.00553 0.02626 0.05046 0.07374 Alpha virt. eigenvalues -- 0.07536 0.09015 0.10170 0.11217 0.11910 Alpha virt. eigenvalues -- 0.12710 0.13143 0.13380 0.13532 0.14137 Alpha virt. eigenvalues -- 0.14733 0.14792 0.15372 0.15936 0.16241 Alpha virt. eigenvalues -- 0.16932 0.17208 0.17820 0.18553 0.18817 Alpha virt. eigenvalues -- 0.19200 0.19505 0.19880 0.20183 0.20422 Alpha virt. eigenvalues -- 0.20964 0.21151 0.21598 0.22469 0.22768 Alpha virt. eigenvalues -- 0.23092 0.23396 0.23545 0.24240 0.24768 Alpha virt. eigenvalues -- 0.25032 0.25485 0.26241 0.26402 0.27012 Alpha virt. eigenvalues -- 0.27856 0.28393 0.29196 0.30156 0.30910 Alpha virt. eigenvalues -- 0.31453 0.32593 0.33103 0.34223 0.36109 Alpha virt. eigenvalues -- 0.36325 0.37763 0.38654 0.40711 0.41365 Alpha virt. eigenvalues -- 0.42297 0.44334 0.45518 0.46292 0.47247 Alpha virt. eigenvalues -- 0.48518 0.49549 0.50727 0.51125 0.52112 Alpha virt. eigenvalues -- 0.52515 0.53622 0.55226 0.56018 0.56103 Alpha virt. eigenvalues -- 0.56996 0.58211 0.58892 0.59064 0.59378 Alpha virt. eigenvalues -- 0.60602 0.61037 0.61624 0.62427 0.63483 Alpha virt. eigenvalues -- 0.63774 0.64297 0.64681 0.65604 0.66311 Alpha virt. eigenvalues -- 0.66589 0.68504 0.69024 0.69783 0.70083 Alpha virt. eigenvalues -- 0.70454 0.72028 0.72648 0.73067 0.74095 Alpha virt. eigenvalues -- 0.74456 0.75202 0.75495 0.76360 0.77584 Alpha virt. eigenvalues -- 0.78109 0.79242 0.79991 0.81780 0.82315 Alpha virt. eigenvalues -- 0.83154 0.83810 0.84223 0.84712 0.85056 Alpha virt. eigenvalues -- 0.85254 0.85824 0.86079 0.86588 0.87028 Alpha virt. eigenvalues -- 0.87556 0.87737 0.88437 0.88934 0.89440 Alpha virt. eigenvalues -- 0.89719 0.90282 0.90659 0.91140 0.91326 Alpha virt. eigenvalues -- 0.92126 0.92803 0.93368 0.93775 0.94005 Alpha virt. eigenvalues -- 0.94205 0.94784 0.95118 0.95523 0.96236 Alpha virt. eigenvalues -- 0.96872 0.97922 0.98037 0.98378 0.98779 Alpha virt. eigenvalues -- 0.99634 1.00000 1.00737 1.01573 1.02249 Alpha virt. eigenvalues -- 1.02526 1.02838 1.04393 1.05285 1.05769 Alpha virt. eigenvalues -- 1.06325 1.07839 1.08933 1.09207 1.11368 Alpha virt. eigenvalues -- 1.12342 1.14578 1.16058 1.16533 1.18323 Alpha virt. eigenvalues -- 1.19575 1.22043 1.22877 1.25943 1.27507 Alpha virt. eigenvalues -- 1.28691 1.29850 1.31873 1.33759 1.34059 Alpha virt. eigenvalues -- 1.35645 1.36846 1.37958 1.40421 1.41140 Alpha virt. eigenvalues -- 1.42895 1.45108 1.46000 1.46106 1.46882 Alpha virt. eigenvalues -- 1.48598 1.50313 1.51352 1.53143 1.54645 Alpha virt. eigenvalues -- 1.54963 1.57066 1.60167 1.60786 1.61545 Alpha virt. eigenvalues -- 1.63387 1.65515 1.65993 1.66987 1.68179 Alpha virt. eigenvalues -- 1.70013 1.71343 1.71633 1.72190 1.72973 Alpha virt. eigenvalues -- 1.74133 1.76606 1.77136 1.77583 1.78435 Alpha virt. eigenvalues -- 1.79243 1.81330 1.81693 1.82932 1.83565 Alpha virt. eigenvalues -- 1.84437 1.84767 1.86136 1.86839 1.88265 Alpha virt. eigenvalues -- 1.88592 1.89177 1.89704 1.89863 1.90696 Alpha virt. eigenvalues -- 1.92141 1.92544 1.93159 1.95014 1.95182 Alpha virt. eigenvalues -- 1.95752 1.97088 1.98088 1.98769 1.99278 Alpha virt. eigenvalues -- 2.00448 2.01466 2.02040 2.02942 2.04512 Alpha virt. eigenvalues -- 2.04976 2.06082 2.06566 2.07042 2.07734 Alpha virt. eigenvalues -- 2.08274 2.09388 2.09890 2.10579 2.10813 Alpha virt. eigenvalues -- 2.11777 2.12257 2.12887 2.14390 2.15116 Alpha virt. eigenvalues -- 2.15324 2.16083 2.17047 2.17467 2.17489 Alpha virt. eigenvalues -- 2.18689 2.19346 2.19984 2.21612 2.23038 Alpha virt. eigenvalues -- 2.23763 2.24444 2.26066 2.27403 2.27628 Alpha virt. eigenvalues -- 2.29389 2.30376 2.30992 2.31949 2.32022 Alpha virt. eigenvalues -- 2.32252 2.33692 2.34567 2.35294 2.35723 Alpha virt. eigenvalues -- 2.36917 2.38446 2.39056 2.40080 2.41346 Alpha virt. eigenvalues -- 2.41561 2.43530 2.43768 2.44506 2.45907 Alpha virt. eigenvalues -- 2.47250 2.47708 2.49068 2.50171 2.50432 Alpha virt. eigenvalues -- 2.50758 2.51216 2.52231 2.53045 2.55011 Alpha virt. eigenvalues -- 2.55257 2.57015 2.57634 2.58632 2.60514 Alpha virt. eigenvalues -- 2.61184 2.61938 2.63064 2.64156 2.64545 Alpha virt. eigenvalues -- 2.65183 2.65842 2.67169 2.69550 2.69892 Alpha virt. eigenvalues -- 2.70309 2.71721 2.72718 2.73041 2.74473 Alpha virt. eigenvalues -- 2.75496 2.76356 2.77059 2.78098 2.78711 Alpha virt. eigenvalues -- 2.79166 2.81008 2.81103 2.81997 2.82602 Alpha virt. eigenvalues -- 2.82940 2.83311 2.84412 2.84737 2.86359 Alpha virt. eigenvalues -- 2.87516 2.87974 2.88675 2.89177 2.90637 Alpha virt. eigenvalues -- 2.91752 2.92334 2.93009 2.94066 2.95937 Alpha virt. eigenvalues -- 2.97829 2.98931 3.00857 3.03031 3.04866 Alpha virt. eigenvalues -- 3.06823 3.07567 3.09293 3.10852 3.15047 Alpha virt. eigenvalues -- 3.23157 3.24691 3.24940 3.27728 3.28477 Alpha virt. eigenvalues -- 3.31062 3.33602 3.34634 3.35806 3.37815 Alpha virt. eigenvalues -- 3.39510 3.40174 3.42184 3.44950 3.46244 Alpha virt. eigenvalues -- 3.46354 3.47374 3.47713 3.48495 3.48673 Alpha virt. eigenvalues -- 3.50221 3.51266 3.51869 3.53010 3.54392 Alpha virt. eigenvalues -- 3.55846 3.56227 3.57455 3.59066 3.60886 Alpha virt. eigenvalues -- 3.96671 4.03975 4.17603 4.25588 4.31679 Alpha virt. eigenvalues -- 4.38100 4.39178 4.46699 4.49358 4.52067 Alpha virt. eigenvalues -- 4.54856 4.58992 4.59667 4.61811 4.66195 Alpha virt. eigenvalues -- 4.70180 4.72156 4.75321 4.83539 4.86576 Alpha virt. eigenvalues -- 4.90417 4.94068 4.99379 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.256805 2 C -0.052738 3 C -0.074779 4 C -0.363664 5 C -0.210674 6 C -0.266202 7 C 0.445033 8 C -0.298007 9 C -0.185110 10 C -0.268599 11 C -0.116406 12 C 0.099992 13 C -0.284745 14 C -0.254371 15 C -0.041043 16 C -0.379583 17 C -0.397677 18 O -0.491764 19 C -0.413414 20 S 0.106003 21 C -0.405480 22 C -0.414635 23 S 0.121196 24 H 0.129883 25 H 0.173259 26 H 0.150825 27 H 0.143915 28 H 0.151271 29 H 0.145781 30 H 0.136411 31 H 0.134033 32 H 0.163498 33 H 0.113708 34 H 0.158273 35 H 0.149651 36 H 0.126070 37 H 0.153525 38 H 0.138199 39 H 0.126596 40 H 0.149684 41 H 0.135251 42 H 0.129804 43 H 0.134035 44 H 0.132088 45 H 0.137642 46 H 0.125922 47 H 0.140006 48 H 0.138099 49 H 0.142340 50 H 0.186265 51 H 0.185140 52 H 0.186287 53 H 0.186013 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046337 2 C -0.052738 3 C 0.076046 4 C -0.363664 5 C 0.084512 6 C 0.015990 7 C 0.445033 8 C -0.000476 9 C -0.071402 10 C 0.039326 11 C 0.009663 12 C 0.099992 13 C 0.006979 14 C 0.021908 15 C -0.041043 16 C 0.019506 17 C -0.002025 18 O -0.491764 19 C 0.007031 20 S 0.106003 21 C -0.034075 22 C -0.042335 23 S 0.121196 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 8236.8528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1864 Y= 0.2941 Z= 1.7720 Tot= 1.8059 Quadrupole moment (field-independent basis, Debye-Ang): XX= -139.6809 YY= -145.1748 ZZ= -162.1894 XY= -8.0394 XZ= -4.1147 YZ= 5.8370 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.3341 YY= 3.8402 ZZ= -13.1743 XY= -8.0394 XZ= -4.1147 YZ= 5.8370 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.2319 YYY= 4.1159 ZZZ= 0.7339 XYY= 24.2800 XXY= -31.1441 XXZ= -17.3155 XZZ= -8.1592 YZZ= -3.4093 YYZ= -11.4227 XYZ= 10.0510 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7261.0958 YYYY= -2073.1784 ZZZZ= -1459.4314 XXXY= -207.1613 XXXZ= -47.9145 YYYX= -81.0369 YYYZ= 3.4004 ZZZX= -33.4132 ZZZY= 14.7571 XXYY= -1502.0326 XXZZ= -1543.2006 YYZZ= -582.4828 XXYZ= 41.4823 YYXZ= 0.4230 ZZXY= -2.0017 N-N= 2.527498833678D+03 E-N=-8.929969144699D+03 KE= 1.640762920330D+03 1\1\GINC-CX1-14-33-1\SP\RmPW1PW91\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\01 -Feb-2013\0\\# mpw1pw91/6-31G(d,p) NMR SCRF=(CPCM,Solvent=benzene)\\[t axolop]\\0,1\C,0,-1.01581535,2.32954637,0.72344657\C,0,-0.09239631,1.4 5767808,-0.17805969\C,0,-0.85399772,0.10870953,-0.62783218\C,0,-2.3946 6899,0.13583448,-0.34842041\C,0,-2.97171866,1.51586764,-0.7206667\C,0, -2.37243613,2.68110591,0.09595682\C,0,1.15328868,1.17884204,0.73576898 \C,0,2.60241653,1.56117072,0.3503158\C,0,1.2131743,-1.23093286,-0.7937 0295\C,0,-0.17041512,-1.2204408,-0.21022644\C,0,3.71528804,0.4674849,0 .4748428\C,0,2.38113679,-1.28916499,-0.13774931\C,0,2.58846971,-1.5231 6931,1.34813218\C,0,3.56250256,-0.37912094,1.76550531\C,0,3.65399835,- 0.62617096,-0.66079565\C,0,4.89514986,-1.54881925,-0.59569932\C,0,3.59 343225,-0.06266877,-2.08463976\O,0,0.93300457,0.80037343,1.87833624\C, 0,0.27576561,2.25907039,-1.44234153\S,0,-3.20513795,-1.14915847,-1.456 77351\C,0,-4.3413788,-1.87781472,-0.21877358\C,0,-3.59673968,-1.939995 09,1.1066604\S,0,-2.8727994,-0.28589108,1.4198098\H,0,-0.48485382,3.25 126046,0.99169258\H,0,-1.16435306,1.78628841,1.65842334\H,0,-0.7990782 8,0.126067,-1.72562862\H,0,-2.76005072,1.66411955,-1.78618539\H,0,-4.0 5989025,1.49087515,-0.62428461\H,0,-3.05773165,2.96877353,0.90015381\H ,0,-2.28205884,3.55763655,-0.55477716\H,0,2.64871506,2.0146519,-0.6390 0226\H,0,2.86264016,2.35243961,1.06579698\H,0,1.24638438,-0.98736384,- 1.85550747\H,0,-0.15429371,-1.31476269,0.8766937\H,0,-0.78048911,-2.03 998781,-0.60574138\H,0,4.67690538,0.99531998,0.44441067\H,0,1.65573566 ,-1.49035948,1.91017779\H,0,3.03260259,-2.51166834,1.51835522\H,0,4.53 393623,-0.77304645,2.07615859\H,0,3.15962009,0.20690224,2.59110678\H,0 ,4.83066937,-2.31464748,-1.37578223\H,0,5.81033391,-0.97184079,-0.7707 6551\H,0,5.00432089,-2.06371842,0.36009225\H,0,4.51652445,0.48135014,- 2.31314534\H,0,3.50221381,-0.8729677,-2.81624116\H,0,2.75756757,0.6187 6051,-2.24680408\H,0,-0.6225396,2.50785915,-2.01404667\H,0,0.77203334, 3.20257145,-1.19126473\H,0,0.93125089,1.69423149,-2.11038181\H,0,-4.60 962155,-2.87543189,-0.57965809\H,0,-5.24811907,-1.27408916,-0.13276622 \H,0,-4.27352661,-2.1534246,1.93964651\H,0,-2.81222192,-2.70006731,1.0 8367612\\Version=EM64L-G09RevC.01\State=1-A\HF=-1651.6386159\RMSD=5.66 2e-09\Dipole=0.0733377,0.1157244,-0.6971677\Quadrupole=6.9396957,2.855 1065,-9.7948022,5.9770759,-3.0591657,-4.3396734\PG=C01 [X(C20H30O1S2)] \\@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 2 hours 26 minutes 16.7 seconds. File lengths (MBytes): RWF= 223 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 1 16:00:55 2013.