Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74295/Gau-14031.inp -scrdir=/home/scan-user-1/run/74295/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 14032. 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. 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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 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 12-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4014253.cx1b/rwf -------------------------------------------------------- # mpw1pw91/6-31G(d,p) NMR SCRF=(CPCM,Solvent=chloroform) -------------------------------------------------------- 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=7,74=-7/1,2,8,3; 4//1; 5/5=2,38=5,53=7/2; 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; ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.09219 1.1817 0.38849 C 0.87556 0.04663 -0.38025 C 2.34076 -0.12435 0.17343 C 2.40846 0.08153 1.71866 C 1.05158 -0.14085 2.39452 C -0.0169 0.8601 1.90719 C -1.23872 1.44031 -0.39229 C 0.07333 -1.33289 -0.47834 C -1.28145 -1.3634 0.17368 C -2.61904 1.67099 0.2542 C -2.475 -1.13836 -0.39328 C -3.78596 0.73071 -0.21375 C -2.75983 -0.78981 -1.84561 C -3.72001 0.43868 -1.73701 C -3.70802 -0.71323 0.40484 C -3.60382 -0.75745 1.93369 C -4.96788 -1.53685 0.0338 O -1.12419 1.63998 -1.59661 S 3.02626 -1.83406 -0.29033 S 3.48995 1.06159 -0.70176 C 4.74576 -1.34531 -0.75045 C 4.99928 0.10006 -0.33532 C 0.79939 2.56335 0.23769 H 0.96818 0.40005 -1.40781 H 3.15689 -0.58865 2.14689 H 2.74472 1.10185 1.93004 H 1.16848 -0.04685 3.47966 H 0.72215 -1.17108 2.21638 H 0.08939 1.79394 2.47107 H -0.99982 0.46689 2.16163 H -0.0075 -1.58193 -1.53864 H 0.66754 -2.13343 -0.03182 H -1.26856 -1.51915 1.24929 H -2.89321 2.68556 -0.05894 H -2.55904 1.68474 1.34347 H -4.72429 1.2234 0.06878 H -3.24446 -1.63138 -2.3549 H -1.85482 -0.55279 -2.40486 H -4.71675 0.19995 -2.1165 H -3.3432 1.29149 -2.29984 H -4.53435 -0.3883 2.37848 H -3.46205 -1.78672 2.28055 H -2.78992 -0.15974 2.34338 H -5.11058 -1.65944 -1.0406 H -4.89824 -2.53787 0.47205 H -5.86713 -1.05877 0.4381 H 5.43895 -2.02732 -0.2509 H 4.8506 -1.46078 -1.83106 H 5.81927 0.54208 -0.90767 H 5.23919 0.17573 0.72825 H 0.99374 2.79315 -0.81189 H 0.15226 3.35089 0.64121 H 1.73863 2.60482 0.78933 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 0.092189 1.181701 0.388487 2 6 0 0.875564 0.046627 -0.380253 3 6 0 2.340756 -0.124351 0.173429 4 6 0 2.408456 0.081533 1.718659 5 6 0 1.051577 -0.140849 2.394519 6 6 0 -0.016898 0.860102 1.907192 7 6 0 -1.238724 1.440314 -0.392287 8 6 0 0.073330 -1.332891 -0.478341 9 6 0 -1.281450 -1.363397 0.173680 10 6 0 -2.619036 1.670989 0.254195 11 6 0 -2.474998 -1.138358 -0.393276 12 6 0 -3.785960 0.730709 -0.213748 13 6 0 -2.759835 -0.789806 -1.845613 14 6 0 -3.720013 0.438679 -1.737014 15 6 0 -3.708019 -0.713230 0.404841 16 6 0 -3.603822 -0.757449 1.933686 17 6 0 -4.967876 -1.536852 0.033804 18 8 0 -1.124189 1.639980 -1.596612 19 16 0 3.026261 -1.834061 -0.290334 20 16 0 3.489950 1.061586 -0.701758 21 6 0 4.745757 -1.345308 -0.750452 22 6 0 4.999284 0.100060 -0.335321 23 6 0 0.799392 2.563348 0.237689 24 1 0 0.968184 0.400046 -1.407812 25 1 0 3.156892 -0.588647 2.146889 26 1 0 2.744720 1.101852 1.930035 27 1 0 1.168484 -0.046854 3.479656 28 1 0 0.722148 -1.171078 2.216384 29 1 0 0.089390 1.793939 2.471069 30 1 0 -0.999822 0.466885 2.161629 31 1 0 -0.007503 -1.581925 -1.538643 32 1 0 0.667543 -2.133427 -0.031825 33 1 0 -1.268561 -1.519152 1.249292 34 1 0 -2.893213 2.685562 -0.058944 35 1 0 -2.559037 1.684737 1.343468 36 1 0 -4.724290 1.223400 0.068781 37 1 0 -3.244458 -1.631382 -2.354898 38 1 0 -1.854819 -0.552791 -2.404864 39 1 0 -4.716750 0.199945 -2.116499 40 1 0 -3.343198 1.291491 -2.299835 41 1 0 -4.534349 -0.388301 2.378478 42 1 0 -3.462047 -1.786720 2.280547 43 1 0 -2.789920 -0.159736 2.343377 44 1 0 -5.110576 -1.659440 -1.040604 45 1 0 -4.898237 -2.537874 0.472050 46 1 0 -5.867126 -1.058767 0.438105 47 1 0 5.438950 -2.027323 -0.250896 48 1 0 4.850605 -1.460780 -1.831062 49 1 0 5.819268 0.542078 -0.907668 50 1 0 5.239191 0.175730 0.728253 51 1 0 0.993737 2.793149 -0.811885 52 1 0 0.152257 3.350894 0.641208 53 1 0 1.738633 2.604822 0.789329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5009546 0.1455139 0.1404002 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 2523.6764345383 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 = 0.01104 SCF Done: E(RmPW1PW91) = -1651.62835329 A.U. after 13 cycles Convg = 0.2389D-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= 4.7113, EpsInf= 2.0906) 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= 3028. 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= 8.03D+01 1.44D+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= 2.37D-01 2.21D-01. 3 vectors produced by pass 2 Test12= 1.29D-12 3.33D-08 XBig12= 4.07D-03 2.71D-02. 3 vectors produced by pass 3 Test12= 1.29D-12 3.33D-08 XBig12= 2.51D-05 1.35D-03. 3 vectors produced by pass 4 Test12= 1.29D-12 3.33D-08 XBig12= 1.46D-07 1.04D-04. 3 vectors produced by pass 5 Test12= 1.29D-12 3.33D-08 XBig12= 5.60D-10 5.13D-06. 3 vectors produced by pass 6 Test12= 1.29D-12 3.33D-08 XBig12= 2.31D-12 3.46D-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 = 140.1928 Anisotropy = 24.6900 XX= 151.0373 YX= -6.3531 ZX= 13.6912 XY= -1.1107 YY= 138.3258 ZY= 3.0033 XZ= 9.3683 YZ= 1.7459 ZZ= 131.2154 Eigenvalues: 124.8816 139.0441 156.6528 2 C Isotropic = 139.1299 Anisotropy = 21.5609 XX= 151.4082 YX= -4.0772 ZX= 0.6362 XY= -0.9907 YY= 142.6026 ZY= 4.7733 XZ= -9.4930 YZ= 10.0322 ZZ= 123.3788 Eigenvalues: 120.4829 143.4030 153.5038 3 C Isotropic = 107.9864 Anisotropy = 42.4825 XX= 111.7837 YX= 1.2354 ZX= -5.7705 XY= 0.9282 YY= 136.2574 ZY= -0.9270 XZ= -20.6660 YZ= 1.3100 ZZ= 75.9179 Eigenvalues: 71.5686 116.0825 136.3080 4 C Isotropic = 149.1360 Anisotropy = 48.0409 XX= 121.3414 YX= -4.2675 ZX= 1.9920 XY= 4.6722 YY= 148.5551 ZY= 9.6143 XZ= -1.8868 YZ= 12.2098 ZZ= 177.5114 Eigenvalues: 121.3399 144.9048 181.1633 5 C Isotropic = 174.2043 Anisotropy = 11.7496 XX= 177.8810 YX= -3.4364 ZX= 3.4365 XY= -3.4544 YY= 166.9688 ZY= -5.8850 XZ= 0.2172 YZ= -4.1083 ZZ= 177.7630 Eigenvalues: 164.5064 176.0691 182.0373 6 C Isotropic = 164.5135 Anisotropy = 14.6835 XX= 157.3764 YX= 0.9220 ZX= -1.4517 XY= 3.5257 YY= 162.7443 ZY= -3.4241 XZ= -1.4255 YZ= -2.0520 ZZ= 173.4197 Eigenvalues: 156.5632 162.6748 174.3025 7 C Isotropic = -17.2109 Anisotropy = 175.7467 XX= -74.7462 YX= 34.1725 ZX= 12.2179 XY= 32.7087 YY= 89.0335 ZY= 25.5259 XZ= 10.2015 YZ= 24.8206 ZZ= -65.9200 Eigenvalues: -84.0009 -67.5854 99.9536 8 C Isotropic = 158.6669 Anisotropy = 31.0188 XX= 175.2578 YX= 2.7659 ZX= -8.1277 XY= 6.7376 YY= 173.7767 ZY= 8.5063 XZ= -1.5202 YZ= 5.6525 ZZ= 126.9661 Eigenvalues: 125.3164 171.3381 179.3461 9 C Isotropic = 75.1896 Anisotropy = 138.4463 XX= 71.6373 YX= 6.0467 ZX= 29.7989 XY= -0.7234 YY= 164.1588 ZY= 17.3272 XZ= 29.3381 YZ= 27.8779 ZZ= -10.2272 Eigenvalues: -22.0984 80.1801 167.4871 10 C Isotropic = 159.7907 Anisotropy = 17.4912 XX= 169.6487 YX= -0.2481 ZX= -4.1752 XY= -0.3614 YY= 166.7692 ZY= -2.5581 XZ= -8.1385 YZ= 12.2401 ZZ= 142.9541 Eigenvalues: 140.7645 167.1561 171.4515 11 C Isotropic = 46.5551 Anisotropy = 147.0981 XX= 31.0122 YX= 7.3315 ZX= 38.9329 XY= 12.3858 YY= 142.4290 ZY= 15.2195 XZ= 23.6044 YZ= 9.4769 ZZ= -33.7758 Eigenvalues: -46.7268 41.7717 144.6205 12 C Isotropic = 141.7774 Anisotropy = 21.4742 XX= 139.4672 YX= 1.4987 ZX= 2.0938 XY= -7.0805 YY= 153.5194 ZY= -3.6932 XZ= -0.1142 YZ= -10.0995 ZZ= 132.3455 Eigenvalues: 130.2947 138.9439 156.0935 13 C Isotropic = 168.9131 Anisotropy = 20.7265 XX= 156.5702 YX= -4.5089 ZX= 11.8415 XY= -11.9376 YY= 173.2255 ZY= -3.1957 XZ= 1.1688 YZ= -3.4582 ZZ= 176.9435 Eigenvalues: 152.2305 171.7780 182.7308 14 C Isotropic = 171.5608 Anisotropy = 19.3906 XX= 165.4386 YX= -10.0126 ZX= -4.7453 XY= -13.6054 YY= 171.1187 ZY= 4.0624 XZ= -3.6085 YZ= 2.2387 ZZ= 178.1252 Eigenvalues: 156.0488 174.1458 184.4879 15 C Isotropic = 147.1709 Anisotropy = 8.9863 XX= 140.2020 YX= -4.8542 ZX= -10.5801 XY= -1.5757 YY= 150.8861 ZY= -4.6105 XZ= -1.0241 YZ= 0.8234 ZZ= 150.4245 Eigenvalues: 136.6160 151.7350 153.1617 16 C Isotropic = 173.6967 Anisotropy = 25.0058 XX= 167.6895 YX= 5.6697 ZX= -2.3841 XY= 6.9418 YY= 163.3396 ZY= -1.5910 XZ= 6.9728 YZ= 3.0517 ZZ= 190.0611 Eigenvalues: 158.8266 171.8962 190.3673 17 C Isotropic = 170.2377 Anisotropy = 39.1036 XX= 182.9970 YX= 18.1237 ZX= 7.0449 XY= 17.6382 YY= 167.4352 ZY= 4.4722 XZ= 5.0978 YZ= 4.6130 ZZ= 160.2808 Eigenvalues: 155.6455 158.7608 196.3067 18 O Isotropic = -230.4256 Anisotropy = 887.9135 XX= -297.5238 YX= 132.2622 ZX= -1.4250 XY= 93.5753 YY= 305.0682 ZY= 234.2057 XZ= 56.0498 YZ= 152.9087 ZZ= -698.8212 Eigenvalues: -734.9377 -317.8558 361.5167 19 S Isotropic = 380.7548 Anisotropy = 469.1823 XX= 405.8708 YX= -209.4641 ZX= -80.9153 XY= -181.1566 YY= 533.5168 ZY= 71.1954 XZ= -22.4592 YZ= 88.4118 ZZ= 202.8768 Eigenvalues: 184.2010 264.5204 693.5430 20 S Isotropic = 348.7676 Anisotropy = 421.2934 XX= 469.6003 YX= 175.4108 ZX= -158.9571 XY= 211.7518 YY= 294.3603 ZY= 30.3967 XZ= -90.1766 YZ= -47.2018 ZZ= 282.3420 Eigenvalues: 138.4435 278.2294 629.6298 21 C Isotropic = 154.8905 Anisotropy = 31.1738 XX= 169.8773 YX= 10.0089 ZX= -10.9433 XY= -6.4259 YY= 171.7201 ZY= 5.7295 XZ= -23.0321 YZ= 10.9505 ZZ= 123.0743 Eigenvalues: 116.2598 172.7387 175.6731 22 C Isotropic = 152.6691 Anisotropy = 38.1181 XX= 171.4428 YX= -6.7196 ZX= -1.1945 XY= -2.2526 YY= 174.9833 ZY= -0.4691 XZ= 13.7952 YZ= 4.9775 ZZ= 111.5813 Eigenvalues: 110.8108 169.1154 178.0812 23 C Isotropic = 162.0592 Anisotropy = 33.8966 XX= 148.7762 YX= 17.8483 ZX= -3.0246 XY= 20.2879 YY= 169.4960 ZY= -9.2788 XZ= 1.5470 YZ= -8.2819 ZZ= 167.9056 Eigenvalues: 136.9328 164.5880 184.6570 24 H Isotropic = 28.3638 Anisotropy = 4.4457 XX= 30.5935 YX= 1.1605 ZX= 1.0636 XY= 0.2054 YY= 25.3402 ZY= -2.4580 XZ= 1.3459 YZ= -1.8152 ZZ= 29.1578 Eigenvalues: 24.1862 29.5776 31.3276 25 H Isotropic = 29.0423 Anisotropy = 5.9756 XX= 30.4376 YX= -3.0042 ZX= -0.1291 XY= -3.3825 YY= 24.6913 ZY= -0.5231 XZ= 1.4060 YZ= -1.8134 ZZ= 31.9982 Eigenvalues: 23.1936 30.9073 33.0260 26 H Isotropic = 29.2885 Anisotropy = 5.4665 XX= 29.0810 YX= 1.5352 ZX= -0.2991 XY= 2.7639 YY= 28.6695 ZY= 2.1663 XZ= 0.4165 YZ= 3.6436 ZZ= 30.1150 Eigenvalues: 25.5541 29.3786 32.9328 27 H Isotropic = 30.0349 Anisotropy = 12.4525 XX= 27.7088 YX= -1.2324 ZX= 1.4478 XY= -1.1948 YY= 24.2722 ZY= -1.1787 XZ= 0.6273 YZ= -1.0777 ZZ= 38.1237 Eigenvalues: 23.8450 27.9231 38.3366 28 H Isotropic = 29.8720 Anisotropy = 5.5760 XX= 29.7001 YX= 1.4782 ZX= -0.4125 XY= 1.6929 YY= 32.0590 ZY= -1.7556 XZ= -0.7731 YZ= -2.2278 ZZ= 27.8569 Eigenvalues: 27.0623 28.9643 33.5893 29 H Isotropic = 30.3103 Anisotropy = 8.3773 XX= 26.9434 YX= -1.2269 ZX= -0.0458 XY= -0.5137 YY= 31.9768 ZY= 3.8147 XZ= -1.0914 YZ= 3.7568 ZZ= 32.0107 Eigenvalues: 26.7954 28.2404 35.8951 30 H Isotropic = 29.1307 Anisotropy = 11.8170 XX= 36.4971 YX= 1.9196 ZX= -0.4365 XY= 2.4973 YY= 24.8787 ZY= 0.2692 XZ= -1.7545 YZ= -0.2900 ZZ= 26.0164 Eigenvalues: 24.4492 25.9343 37.0087 31 H Isotropic = 28.8452 Anisotropy = 6.3891 XX= 30.8207 YX= 1.2077 ZX= 0.5241 XY= -0.0512 YY= 26.1938 ZY= 5.1665 XZ= 1.4055 YZ= 3.6149 ZZ= 29.5211 Eigenvalues: 23.1615 30.2695 33.1046 32 H Isotropic = 29.5818 Anisotropy = 8.9903 XX= 35.0956 YX= -0.1683 ZX= 0.5053 XY= -2.8148 YY= 30.8422 ZY= -1.7175 XZ= -0.3518 YZ= -0.0117 ZZ= 22.8077 Eigenvalues: 22.7151 30.4550 35.5754 33 H Isotropic = 25.7405 Anisotropy = 9.7914 XX= 32.1898 YX= -0.0432 ZX= 0.6417 XY= 1.6274 YY= 24.1776 ZY= -0.5145 XZ= -0.4145 YZ= 0.0947 ZZ= 20.8542 Eigenvalues: 20.8386 24.1149 32.2681 34 H Isotropic = 30.0696 Anisotropy = 9.6023 XX= 28.8638 YX= -1.1205 ZX= 0.8032 XY= -1.8995 YY= 36.1713 ZY= -1.1487 XZ= -0.2325 YZ= 1.3417 ZZ= 25.1737 Eigenvalues: 25.1474 28.5902 36.4712 35 H Isotropic = 28.9016 Anisotropy = 3.7530 XX= 29.5655 YX= 0.5339 ZX= 0.7715 XY= -0.0988 YY= 28.0304 ZY= 2.2049 XZ= 2.6199 YZ= 0.5207 ZZ= 29.1090 Eigenvalues: 26.8101 28.4912 31.4036 36 H Isotropic = 29.6255 Anisotropy = 8.5305 XX= 33.5690 YX= -2.6143 ZX= -0.9473 XY= -3.5260 YY= 29.2250 ZY= 1.1564 XZ= -0.7565 YZ= 0.7446 ZZ= 26.0825 Eigenvalues: 25.8173 27.7466 35.3125 37 H Isotropic = 29.6727 Anisotropy = 10.8252 XX= 28.2037 YX= 1.9365 ZX= 1.6394 XY= 2.4644 YY= 30.6910 ZY= 6.1376 XZ= 1.5930 YZ= 5.1219 ZZ= 30.1233 Eigenvalues: 24.7282 27.4004 36.8895 38 H Isotropic = 29.6741 Anisotropy = 6.6054 XX= 32.9719 YX= -0.5882 ZX= -1.6104 XY= 0.3506 YY= 25.7129 ZY= 0.6203 XZ= -2.4241 YZ= 0.3666 ZZ= 30.3375 Eigenvalues: 25.6595 29.2851 34.0777 39 H Isotropic = 29.8370 Anisotropy = 10.7627 XX= 33.6564 YX= 0.3266 ZX= 4.8624 XY= -0.0059 YY= 25.7997 ZY= -0.6768 XZ= 4.7861 YZ= -0.7735 ZZ= 30.0549 Eigenvalues: 25.4245 27.0744 37.0121 40 H Isotropic = 29.0774 Anisotropy = 8.9696 XX= 27.6575 YX= 0.9300 ZX= 0.3950 XY= 1.9459 YY= 29.5257 ZY= -5.0626 XZ= 0.0314 YZ= -5.2711 ZZ= 30.0489 Eigenvalues: 24.1974 27.9777 35.0571 41 H Isotropic = 30.6289 Anisotropy = 10.0011 XX= 32.6259 YX= -0.9365 ZX= -4.0870 XY= -0.9120 YY= 26.3726 ZY= 1.2857 XZ= -4.5290 YZ= 1.3284 ZZ= 32.8883 Eigenvalues: 26.1179 28.4725 37.2963 42 H Isotropic = 30.4813 Anisotropy = 8.7343 XX= 28.5290 YX= 0.3358 ZX= -0.0649 XY= 0.2630 YY= 31.9147 ZY= -4.6614 XZ= 0.2793 YZ= -4.9830 ZZ= 31.0000 Eigenvalues: 26.5731 28.5665 36.3041 43 H Isotropic = 30.1378 Anisotropy = 9.1655 XX= 32.7983 YX= 4.1889 ZX= 1.3393 XY= 4.2403 YY= 26.8990 ZY= 1.3968 XZ= 2.9572 YZ= 1.7487 ZZ= 30.7161 Eigenvalues: 24.6742 29.4911 36.2481 44 H Isotropic = 30.1920 Anisotropy = 8.7286 XX= 30.3651 YX= 4.2616 ZX= 2.8472 XY= 4.9486 YY= 27.3876 ZY= 1.9701 XZ= 1.6701 YZ= 1.0141 ZZ= 32.8234 Eigenvalues: 24.0347 30.5303 36.0111 45 H Isotropic = 30.7066 Anisotropy = 10.2561 XX= 29.2848 YX= 4.3539 ZX= -0.0761 XY= 3.7366 YY= 35.2405 ZY= -2.4966 XZ= 0.6039 YZ= -1.3410 ZZ= 27.5944 Eigenvalues: 26.1994 28.3764 37.5440 46 H Isotropic = 30.7557 Anisotropy = 10.5072 XX= 37.4340 YX= -0.2144 ZX= -2.2324 XY= 1.0567 YY= 27.1411 ZY= 0.1162 XZ= -1.3194 YZ= 0.4029 ZZ= 27.6919 Eigenvalues: 26.9017 27.6048 37.7605 47 H Isotropic = 28.4927 Anisotropy = 13.1084 XX= 32.8149 YX= -4.9343 ZX= 1.2796 XY= -6.0194 YY= 29.6826 ZY= -2.1789 XZ= 1.0904 YZ= -1.3796 ZZ= 22.9805 Eigenvalues: 22.5325 25.7139 37.2316 48 H Isotropic = 28.4742 Anisotropy = 12.6055 XX= 28.7913 YX= 0.0180 ZX= -4.8585 XY= -0.1611 YY= 24.2897 ZY= 3.7959 XZ= -5.7060 YZ= 3.5045 ZZ= 32.3416 Eigenvalues: 22.1395 26.4053 36.8779 49 H Isotropic = 28.4038 Anisotropy = 13.6314 XX= 34.9558 YX= 3.0828 ZX= -3.8656 XY= 4.5844 YY= 27.0249 ZY= -1.5516 XZ= -3.4001 YZ= -0.4700 ZZ= 23.2306 Eigenvalues: 22.1946 25.5253 37.4914 50 H Isotropic = 28.2363 Anisotropy = 10.6527 XX= 30.5935 YX= -0.6060 ZX= 5.1113 XY= -0.7541 YY= 24.6288 ZY= 1.8433 XZ= 5.3312 YZ= 1.7720 ZZ= 29.4866 Eigenvalues: 22.8878 26.4830 35.3381 51 H Isotropic = 30.7038 Anisotropy = 8.0812 XX= 29.0415 YX= 0.2721 ZX= -1.6749 XY= 1.5782 YY= 31.1476 ZY= -4.9168 XZ= -1.5693 YZ= -3.2143 ZZ= 31.9221 Eigenvalues: 27.3252 28.6948 36.0913 52 H Isotropic = 30.6954 Anisotropy = 9.1537 XX= 29.3072 YX= -0.8459 ZX= -0.4155 XY= -0.8890 YY= 36.3950 ZY= 2.2753 XZ= -1.2947 YZ= 1.0588 ZZ= 26.3839 Eigenvalues: 25.9607 29.3275 36.7978 53 H Isotropic = 30.1884 Anisotropy = 6.1708 XX= 33.1512 YX= 0.5874 ZX= 1.4874 XY= 1.8500 YY= 31.3120 ZY= 1.6480 XZ= 1.7883 YZ= 1.2006 ZZ= 26.1018 Eigenvalues: 25.5096 30.7533 34.3022 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 -- -89.07496 -89.07175 -19.22253 -10.33724 -10.32686 Alpha occ. eigenvalues -- -10.28592 -10.28314 -10.27333 -10.26997 -10.26317 Alpha occ. eigenvalues -- -10.25874 -10.25150 -10.25112 -10.24911 -10.24902 Alpha occ. eigenvalues -- -10.24606 -10.24333 -10.24135 -10.23776 -10.23617 Alpha occ. eigenvalues -- -10.23440 -10.23326 -10.23226 -8.00815 -8.00480 Alpha occ. eigenvalues -- -5.94963 -5.94648 -5.94643 -5.94290 -5.93940 Alpha occ. eigenvalues -- -5.93605 -1.06311 -0.89125 -0.88463 -0.85075 Alpha occ. eigenvalues -- -0.80624 -0.79492 -0.78112 -0.77542 -0.76004 Alpha occ. eigenvalues -- -0.74944 -0.72342 -0.69780 -0.69328 -0.67685 Alpha occ. eigenvalues -- -0.66485 -0.63512 -0.61556 -0.60931 -0.60057 Alpha occ. eigenvalues -- -0.57046 -0.54149 -0.52407 -0.51134 -0.49987 Alpha occ. eigenvalues -- -0.49575 -0.49161 -0.48650 -0.46798 -0.46720 Alpha occ. eigenvalues -- -0.46456 -0.45442 -0.44989 -0.43324 -0.43034 Alpha occ. eigenvalues -- -0.42713 -0.42135 -0.41268 -0.40968 -0.40534 Alpha occ. eigenvalues -- -0.40070 -0.39875 -0.39257 -0.38852 -0.37991 Alpha occ. eigenvalues -- -0.37565 -0.36880 -0.36706 -0.36376 -0.35842 Alpha occ. eigenvalues -- -0.34938 -0.34680 -0.34203 -0.33761 -0.33069 Alpha occ. eigenvalues -- -0.33035 -0.32029 -0.31706 -0.31061 -0.30109 Alpha occ. eigenvalues -- -0.29902 -0.24941 -0.24709 -0.24157 -0.23195 Alpha virt. eigenvalues -- -0.00935 0.00546 0.02187 0.03834 0.06550 Alpha virt. eigenvalues -- 0.07837 0.08813 0.10657 0.11217 0.11825 Alpha virt. eigenvalues -- 0.12297 0.12632 0.13405 0.13553 0.14271 Alpha virt. eigenvalues -- 0.14805 0.15441 0.15807 0.16529 0.16564 Alpha virt. eigenvalues -- 0.16947 0.17160 0.17392 0.18386 0.19068 Alpha virt. eigenvalues -- 0.19119 0.19308 0.19853 0.20452 0.20507 Alpha virt. eigenvalues -- 0.20792 0.21239 0.21567 0.21603 0.22469 Alpha virt. eigenvalues -- 0.22990 0.23371 0.23625 0.24042 0.24943 Alpha virt. eigenvalues -- 0.24993 0.25495 0.25897 0.26732 0.26895 Alpha virt. eigenvalues -- 0.27365 0.28116 0.29251 0.29902 0.30529 Alpha virt. eigenvalues -- 0.32014 0.33071 0.33331 0.35349 0.36838 Alpha virt. eigenvalues -- 0.37548 0.38127 0.39142 0.39455 0.42064 Alpha virt. eigenvalues -- 0.42978 0.43731 0.44493 0.45264 0.46542 Alpha virt. eigenvalues -- 0.48060 0.49168 0.50311 0.51750 0.52010 Alpha virt. eigenvalues -- 0.52665 0.53902 0.55031 0.55226 0.55747 Alpha virt. eigenvalues -- 0.56428 0.58464 0.58841 0.59229 0.59478 Alpha virt. eigenvalues -- 0.59976 0.61035 0.61462 0.61762 0.62475 Alpha virt. eigenvalues -- 0.63217 0.64067 0.64761 0.65322 0.66640 Alpha virt. eigenvalues -- 0.67511 0.67935 0.68302 0.69567 0.70508 Alpha virt. eigenvalues -- 0.70902 0.70984 0.71943 0.72239 0.74349 Alpha virt. eigenvalues -- 0.74488 0.75024 0.75562 0.76449 0.76893 Alpha virt. eigenvalues -- 0.77678 0.79451 0.80245 0.80686 0.81800 Alpha virt. eigenvalues -- 0.82309 0.82634 0.84392 0.84944 0.85180 Alpha virt. eigenvalues -- 0.85616 0.85792 0.86070 0.86515 0.86980 Alpha virt. eigenvalues -- 0.87614 0.87839 0.88634 0.88896 0.89614 Alpha virt. eigenvalues -- 0.89683 0.90405 0.90581 0.91024 0.91410 Alpha virt. eigenvalues -- 0.92152 0.92722 0.93103 0.93347 0.93936 Alpha virt. eigenvalues -- 0.94010 0.94499 0.95142 0.95890 0.96764 Alpha virt. eigenvalues -- 0.96978 0.97823 0.98195 0.99073 0.99815 Alpha virt. eigenvalues -- 1.00494 1.01025 1.01318 1.01779 1.02076 Alpha virt. eigenvalues -- 1.03331 1.03815 1.04323 1.05136 1.05962 Alpha virt. eigenvalues -- 1.06541 1.07748 1.08441 1.10077 1.10980 Alpha virt. eigenvalues -- 1.12101 1.14216 1.14263 1.14957 1.16896 Alpha virt. eigenvalues -- 1.19205 1.21536 1.22439 1.23763 1.24794 Alpha virt. eigenvalues -- 1.27089 1.29224 1.30400 1.32666 1.34160 Alpha virt. eigenvalues -- 1.37489 1.38116 1.40280 1.41022 1.42169 Alpha virt. eigenvalues -- 1.43640 1.44320 1.46684 1.47461 1.48062 Alpha virt. eigenvalues -- 1.49509 1.50230 1.51198 1.53475 1.54455 Alpha virt. eigenvalues -- 1.58176 1.58706 1.60377 1.61210 1.62650 Alpha virt. eigenvalues -- 1.64229 1.64475 1.66131 1.66863 1.68561 Alpha virt. eigenvalues -- 1.68980 1.69705 1.71353 1.72424 1.72817 Alpha virt. eigenvalues -- 1.74471 1.75850 1.76739 1.77124 1.77476 Alpha virt. eigenvalues -- 1.78331 1.80264 1.80614 1.82038 1.83222 Alpha virt. eigenvalues -- 1.84192 1.85148 1.85307 1.86362 1.87223 Alpha virt. eigenvalues -- 1.87475 1.88192 1.88947 1.90071 1.91090 Alpha virt. eigenvalues -- 1.91862 1.93187 1.94117 1.94940 1.95884 Alpha virt. eigenvalues -- 1.96799 1.96993 1.97455 1.98156 1.99270 Alpha virt. eigenvalues -- 2.00636 2.01988 2.02539 2.02696 2.03428 Alpha virt. eigenvalues -- 2.04774 2.05589 2.05928 2.06378 2.07847 Alpha virt. eigenvalues -- 2.08751 2.08973 2.10031 2.11274 2.11470 Alpha virt. eigenvalues -- 2.12170 2.13460 2.13819 2.14502 2.15240 Alpha virt. eigenvalues -- 2.15905 2.16272 2.17126 2.17301 2.17895 Alpha virt. eigenvalues -- 2.19113 2.20186 2.20914 2.22013 2.23098 Alpha virt. eigenvalues -- 2.24545 2.25550 2.26114 2.26447 2.27092 Alpha virt. eigenvalues -- 2.28218 2.28948 2.30789 2.32109 2.32297 Alpha virt. eigenvalues -- 2.33105 2.33565 2.34108 2.35114 2.36742 Alpha virt. eigenvalues -- 2.37585 2.38698 2.39569 2.40171 2.41795 Alpha virt. eigenvalues -- 2.42241 2.42840 2.44307 2.45715 2.46989 Alpha virt. eigenvalues -- 2.47449 2.47871 2.48524 2.49108 2.49565 Alpha virt. eigenvalues -- 2.50106 2.50768 2.52335 2.53162 2.54922 Alpha virt. eigenvalues -- 2.55593 2.56022 2.57217 2.58388 2.59099 Alpha virt. eigenvalues -- 2.59843 2.60861 2.63174 2.63955 2.64389 Alpha virt. eigenvalues -- 2.65817 2.66275 2.66648 2.67513 2.68820 Alpha virt. eigenvalues -- 2.69881 2.70705 2.72061 2.72125 2.73260 Alpha virt. eigenvalues -- 2.74229 2.74978 2.75673 2.76626 2.77907 Alpha virt. eigenvalues -- 2.78705 2.79732 2.80024 2.81562 2.82578 Alpha virt. eigenvalues -- 2.82862 2.83673 2.84817 2.85467 2.85836 Alpha virt. eigenvalues -- 2.86950 2.87896 2.88339 2.89926 2.90276 Alpha virt. eigenvalues -- 2.90746 2.91624 2.93049 2.93671 2.96171 Alpha virt. eigenvalues -- 2.96812 2.98301 2.99551 3.01007 3.03815 Alpha virt. eigenvalues -- 3.04465 3.07468 3.10504 3.11316 3.15490 Alpha virt. eigenvalues -- 3.23061 3.24476 3.26454 3.27491 3.29463 Alpha virt. eigenvalues -- 3.31007 3.33257 3.35748 3.36145 3.38463 Alpha virt. eigenvalues -- 3.39734 3.40351 3.42080 3.46164 3.46870 Alpha virt. eigenvalues -- 3.47254 3.47368 3.48065 3.48324 3.48666 Alpha virt. eigenvalues -- 3.50718 3.51509 3.51802 3.52615 3.53450 Alpha virt. eigenvalues -- 3.55011 3.56403 3.58607 3.59502 3.60615 Alpha virt. eigenvalues -- 3.96090 4.03737 4.18090 4.24779 4.30897 Alpha virt. eigenvalues -- 4.37757 4.40521 4.45034 4.49482 4.52339 Alpha virt. eigenvalues -- 4.53366 4.58527 4.60750 4.61491 4.66701 Alpha virt. eigenvalues -- 4.71210 4.74848 4.76927 4.78893 4.89570 Alpha virt. eigenvalues -- 4.89709 4.96302 5.01930 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.059877 2 C -0.070581 3 C -0.346882 4 C -0.210647 5 C -0.267388 6 C -0.240031 7 C 0.436466 8 C -0.294471 9 C -0.187492 10 C -0.294251 11 C 0.101712 12 C -0.117547 13 C -0.290270 14 C -0.257670 15 C -0.039675 16 C -0.400522 17 C -0.382375 18 O -0.500962 19 S 0.083147 20 S 0.101819 21 C -0.409197 22 C -0.413563 23 C -0.402034 24 H 0.165588 25 H 0.153538 26 H 0.151850 27 H 0.142945 28 H 0.138226 29 H 0.138093 30 H 0.123485 31 H 0.155781 32 H 0.155446 33 H 0.121700 34 H 0.167193 35 H 0.135949 36 H 0.130876 37 H 0.142835 38 H 0.151175 39 H 0.131176 40 H 0.150281 41 H 0.135901 42 H 0.140060 43 H 0.129446 44 H 0.135536 45 H 0.136622 46 H 0.133353 47 H 0.186882 48 H 0.187898 49 H 0.192963 50 H 0.186515 51 H 0.154857 52 H 0.139261 53 H 0.146862 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059877 2 C 0.095008 3 C -0.346882 4 C 0.094742 5 C 0.013782 6 C 0.021547 7 C 0.436466 8 C 0.016755 9 C -0.065792 10 C 0.008890 11 C 0.101712 12 C 0.013329 13 C 0.003740 14 C 0.023787 15 C -0.039675 16 C 0.004885 17 C 0.023136 18 O -0.500962 19 S 0.083147 20 S 0.101819 21 C -0.034417 22 C -0.034085 23 C 0.038946 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 8466.8967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2054 Y= -0.0160 Z= 3.7781 Tot= 3.7837 Quadrupole moment (field-independent basis, Debye-Ang): XX= -128.0180 YY= -159.5643 ZZ= -155.4921 XY= -2.2418 XZ= -1.0851 YZ= 5.8528 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.6735 YY= -11.8729 ZZ= -7.8006 XY= -2.2418 XZ= -1.0851 YZ= 5.8528 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 97.2340 YYY= 18.0429 ZZZ= 9.0548 XYY= -12.0963 XXY= -11.6729 XXZ= -5.4833 XZZ= 4.8108 YZZ= -7.2102 YYZ= 7.3032 XYZ= -0.6571 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7357.4851 YYYY= -1729.5044 ZZZZ= -1422.0567 XXXY= -128.5342 XXXZ= -77.9482 YYYX= -27.4710 YYYZ= 3.3349 ZZZX= 14.1344 ZZZY= 16.7272 XXYY= -1680.6780 XXZZ= -1597.0035 YYZZ= -532.7257 XXYZ= 27.7767 YYXZ= -13.3376 ZZXY= 11.7982 N-N= 2.523676434538D+03 E-N=-8.922236060939D+03 KE= 1.640742808807D+03 1\1\GINC-CX1-7-36-2\SP\RmPW1PW91\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\12- Mar-2013\0\\# mpw1pw91/6-31G(d,p) NMR SCRF=(CPCM,Solvent=chloroform)\\ [No Title]\\0,1\C,0,0.09218894,1.18170103,0.38848675\C,0,0.87556413,0. 04662703,-0.38025318\C,0,2.34075643,-0.12435097,0.17342886\C,0,2.40845 621,0.08153278,1.71865942\C,0,1.05157732,-0.14084902,2.3945189\C,0,-0. 01689828,0.86010189,1.90719177\C,0,-1.2387239,1.4403142,-0.39228707\C, 0,0.07333001,-1.33289145,-0.47834104\C,0,-1.28144953,-1.36339714,0.173 68012\C,0,-2.61903621,1.67098893,0.25419546\C,0,-2.47499792,-1.1383583 8,-0.39327631\C,0,-3.78595999,0.73070882,-0.21374765\C,0,-2.7598349,-0 .78980603,-1.84561261\C,0,-3.72001285,0.43867883,-1.73701439\C,0,-3.70 801908,-0.71322962,0.40484051\C,0,-3.60382235,-0.7574492,1.93368588\C, 0,-4.96787566,-1.53685172,0.03380407\O,0,-1.12418902,1.63997985,-1.596 61151\S,0,3.02626092,-1.83406087,-0.29033404\S,0,3.48994951,1.06158624 ,-0.70175803\C,0,4.74575691,-1.34530796,-0.7504524\C,0,4.99928358,0.10 005996,-0.3353213\C,0,0.79939208,2.56334826,0.23768877\H,0,0.96818446, 0.40004587,-1.40781171\H,0,3.15689206,-0.58864729,2.14688868\H,0,2.744 7203,1.10185244,1.93003542\H,0,1.16848358,-0.04685412,3.47965635\H,0,0 .72214794,-1.17107817,2.21638375\H,0,0.08938988,1.79393881,2.47106887\ H,0,-0.99982236,0.46688536,2.1616287\H,0,-0.00750346,-1.58192521,-1.53 864302\H,0,0.667543,-2.13342743,-0.03182488\H,0,-1.26856094,-1.5191515 4,1.24929183\H,0,-2.89321281,2.68556223,-0.05894362\H,0,-2.55903658,1. 68473671,1.34346759\H,0,-4.72428992,1.22340019,0.06878069\H,0,-3.24445 797,-1.63138248,-2.35489792\H,0,-1.85481873,-0.5527908,-2.40486358\H,0 ,-4.71674952,0.19994532,-2.11649888\H,0,-3.3431976,1.29149089,-2.29983 541\H,0,-4.53434923,-0.3883011,2.37847844\H,0,-3.46204676,-1.78671966, 2.28054727\H,0,-2.78991967,-0.1597358,2.34337731\H,0,-5.11057601,-1.65 94397,-1.04060361\H,0,-4.89823721,-2.53787446,0.47205029\H,0,-5.867126 12,-1.05876662,0.43810492\H,0,5.43894981,-2.02732317,-0.25089568\H,0,4 .85060471,-1.46077977,-1.83106175\H,0,5.81926775,0.5420779,-0.90766764 \H,0,5.23919105,0.17573005,0.72825291\H,0,0.99373662,2.79314916,-0.811 885\H,0,0.15225669,3.35089412,0.64120808\H,0,1.73863265,2.60482223,0.7 893294\\Version=EM64L-G09RevC.01\State=1-A\HF=-1651.6283533\RMSD=2.389 e-09\Dipole=0.0808106,-0.0063071,1.4864033\Quadrupole=14.6267414,-8.82 71749,-5.7995665,-1.6667273,-0.8067518,4.3514385\PG=C01 [X(C20H30O1S2) ]\\@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 2 hours 45 minutes 12.3 seconds. File lengths (MBytes): RWF= 222 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 10:39:56 2013.