Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86295/Gau-22023.inp" -scrdir="/home/scan-user-1/run/86295/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22024. 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 25-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6340797.cx1b/rwf ----------------------------------------------------- # rmp2/6-311+g(2d,p) pop=(nbo,full) 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=1,16=1,25=1,30=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=1/1,7; 99/5=1,9=1/99; ------------- Thiophene_opt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.23603 -0.00105 C 0. 0.70835 -1.27459 C 0. -0.70835 -1.27459 C 0. -1.23603 -0.00105 S 0. 0. 1.19142 H 0. 2.27671 0.28998 H 0. 1.32163 -2.16754 H 0. -1.32163 -2.16754 H 0. -2.27671 0.28998 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.236033 -0.001046 2 6 0 0.000000 0.708354 -1.274587 3 6 0 0.000000 -0.708354 -1.274587 4 6 0 0.000000 -1.236033 -0.001046 5 16 0 0.000000 0.000000 1.191421 6 1 0 0.000000 2.276710 0.289978 7 1 0 0.000000 1.321629 -2.167542 8 1 0 0.000000 -1.321629 -2.167542 9 1 0 0.000000 -2.276710 0.289978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378532 0.000000 3 C 2.324338 1.416708 0.000000 4 C 2.472066 2.324338 1.378532 0.000000 5 S 1.717485 2.565728 2.565728 1.717485 0.000000 6 H 1.080603 2.215311 3.370233 3.524778 2.448675 7 H 2.168186 1.083270 2.217701 3.351916 3.609617 8 H 3.351916 2.217701 1.083270 2.168186 3.609617 9 H 3.524778 3.370233 2.215311 1.080603 2.448675 6 7 8 9 6 H 0.000000 7 H 2.636586 0.000000 8 H 4.357459 2.643258 0.000000 9 H 4.553420 4.357459 2.636586 0.000000 Stoichiometry C4H4S Framework group C2V[C2(S),SGV(C4H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.236033 -0.001046 2 6 0 0.000000 0.708354 -1.274587 3 6 0 0.000000 -0.708354 -1.274587 4 6 0 0.000000 -1.236033 -0.001046 5 16 0 0.000000 0.000000 1.191421 6 1 0 0.000000 2.276710 0.289978 7 1 0 0.000000 1.321629 -2.167542 8 1 0 0.000000 -1.321629 -2.167542 9 1 0 0.000000 -2.276710 0.289978 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0631375 5.3849204 3.2286709 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 71 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 60 symmetry adapted cartesian basis functions of B2 symmetry. There are 65 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 56 symmetry adapted basis functions of B2 symmetry. 167 basis functions, 256 primitive gaussians, 177 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.4857730415 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 2.09D-05 NBF= 65 20 26 56 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 65 20 26 56 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B1) (A1) (A1) (A2) (B2) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (B1) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=124206207. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -551.357045079 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0005 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 167 NBasis= 167 NAE= 22 NBE= 22 NFC= 9 NFV= 0 NROrb= 158 NOA= 13 NOB= 13 NVA= 145 NVB= 145 **** Warning!!: The largest alpha MO coefficient is 0.10246730D+03 Fully in-core method, ICMem= 264065607. JobTyp=1 Pass 1 fully in-core, NPsUse= 8. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4024883501D-01 E2= -0.9632504798D-01 alpha-beta T2 = 0.2082414483D+00 E2= -0.5390535543D+00 beta-beta T2 = 0.4024883501D-01 E2= -0.9632504798D-01 ANorm= 0.1135226461D+01 E2 = -0.7317036502D+00 EUMP2 = -0.55208874872968D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -91.98608 -11.26474 -11.26471 -11.24100 -11.23993 Alpha occ. eigenvalues -- -8.98767 -6.66984 -6.66928 -6.66757 -1.17196 Alpha occ. eigenvalues -- -0.98814 -0.98209 -0.76827 -0.75216 -0.69807 Alpha occ. eigenvalues -- -0.57525 -0.55475 -0.53054 -0.52173 -0.47708 Alpha occ. eigenvalues -- -0.34606 -0.32402 Alpha virt. eigenvalues -- 0.06690 0.07404 0.07841 0.09249 0.09902 Alpha virt. eigenvalues -- 0.09946 0.10749 0.13929 0.14277 0.14601 Alpha virt. eigenvalues -- 0.14635 0.15328 0.16067 0.18884 0.19864 Alpha virt. eigenvalues -- 0.21099 0.21148 0.21952 0.22837 0.25949 Alpha virt. eigenvalues -- 0.26141 0.26702 0.27277 0.27780 0.29008 Alpha virt. eigenvalues -- 0.32447 0.32659 0.34270 0.40018 0.43883 Alpha virt. eigenvalues -- 0.44111 0.51670 0.52330 0.54590 0.57609 Alpha virt. eigenvalues -- 0.60331 0.61056 0.63332 0.67871 0.68308 Alpha virt. eigenvalues -- 0.69153 0.69563 0.71578 0.73856 0.79797 Alpha virt. eigenvalues -- 0.79883 0.81537 0.82014 0.84785 0.84929 Alpha virt. eigenvalues -- 0.89827 0.91806 0.92572 0.94669 0.94755 Alpha virt. eigenvalues -- 0.97015 0.99692 0.99878 1.03141 1.05472 Alpha virt. eigenvalues -- 1.12914 1.13580 1.14799 1.18780 1.24004 Alpha virt. eigenvalues -- 1.25795 1.31417 1.37152 1.41127 1.43952 Alpha virt. eigenvalues -- 1.49042 1.52195 1.57222 1.60350 1.65750 Alpha virt. eigenvalues -- 1.67434 1.68886 1.69225 1.70764 1.78417 Alpha virt. eigenvalues -- 1.90790 1.99906 2.07310 2.21025 2.24431 Alpha virt. eigenvalues -- 2.30240 2.31082 2.37519 2.43050 2.51464 Alpha virt. eigenvalues -- 2.56782 2.59705 2.64465 2.69927 2.78633 Alpha virt. eigenvalues -- 2.82261 2.88183 2.95736 3.01498 3.02725 Alpha virt. eigenvalues -- 3.06780 3.08463 3.12588 3.17521 3.17589 Alpha virt. eigenvalues -- 3.22661 3.33450 3.40150 3.45323 3.45950 Alpha virt. eigenvalues -- 3.47229 3.54105 3.56552 3.57273 3.60682 Alpha virt. eigenvalues -- 3.74141 3.74815 3.76050 3.78893 3.90191 Alpha virt. eigenvalues -- 3.94240 3.94477 3.95361 3.97148 4.02131 Alpha virt. eigenvalues -- 4.02581 4.03569 4.08067 4.16060 4.23063 Alpha virt. eigenvalues -- 4.27982 4.39589 4.40702 4.89048 5.00891 Alpha virt. eigenvalues -- 5.38803 8.68007 18.39346 18.71458 18.79839 Alpha virt. eigenvalues -- 24.79250 25.02080 25.16159 25.18375 192.52383 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -91.98608 -11.26474 -11.26471 -11.24100 -11.23993 1 1 C 1S 0.00000 0.39823 0.39822 -0.01124 -0.01103 2 2S 0.00000 0.32977 0.32979 -0.00936 -0.00920 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00001 -0.00017 -0.00018 -0.00006 -0.00005 5 2PZ 0.00001 0.00053 0.00051 -0.00018 -0.00017 6 3S 0.00004 0.00326 0.00309 0.00011 0.00039 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00003 -0.00020 -0.00009 0.00004 -0.00015 9 3PZ -0.00005 -0.00078 -0.00057 -0.00005 -0.00019 10 4S -0.00008 -0.00040 -0.00127 0.00058 0.00020 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00005 0.00033 0.00043 -0.00039 -0.00010 13 4PZ -0.00007 -0.00051 -0.00029 0.00004 -0.00005 14 5S 0.00044 0.00005 0.00307 -0.00054 -0.00200 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY -0.00012 -0.00014 -0.00070 -0.00002 0.00033 17 5PZ 0.00003 0.00034 0.00005 0.00018 0.00043 18 6D 0 0.00000 0.00015 0.00014 0.00006 0.00006 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00010 0.00009 0.00006 0.00005 21 6D+2 0.00000 -0.00023 -0.00022 0.00002 -0.00001 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00002 0.00010 0.00010 -0.00016 -0.00001 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00009 0.00017 0.00017 -0.00018 -0.00022 26 7D+2 0.00005 0.00030 0.00024 -0.00012 0.00024 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S 0.00000 0.01089 0.01111 0.39812 0.39824 29 2S 0.00001 0.00897 0.00916 0.32966 0.32988 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00009 0.00007 -0.00016 0.00015 32 2PZ 0.00001 0.00017 0.00016 -0.00010 -0.00009 33 3S -0.00006 0.00050 0.00027 0.00374 0.00305 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00002 -0.00013 0.00002 -0.00035 0.00005 36 3PZ -0.00005 0.00002 -0.00004 0.00040 0.00039 37 4S 0.00002 -0.00121 -0.00016 -0.00105 -0.00192 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY -0.00004 -0.00012 -0.00017 0.00029 0.00055 40 4PZ 0.00000 -0.00064 -0.00010 -0.00032 -0.00063 41 5S -0.00022 0.00178 -0.00108 0.00097 0.00523 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00004 -0.00010 0.00009 -0.00005 -0.00068 44 5PZ -0.00006 0.00039 -0.00023 0.00031 0.00080 45 6D 0 0.00000 0.00007 0.00006 0.00010 0.00022 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00006 0.00005 0.00001 0.00000 48 6D+2 0.00001 -0.00002 0.00000 -0.00034 -0.00016 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00001 -0.00039 -0.00009 0.00001 -0.00009 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 -0.00003 -0.00035 -0.00018 0.00016 -0.00017 53 7D+2 -0.00004 0.00007 0.00000 0.00033 0.00006 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 C 1S 0.00000 -0.01089 0.01111 0.39812 -0.39824 56 2S 0.00001 -0.00897 0.00916 0.32966 -0.32988 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00009 -0.00007 0.00016 0.00015 59 2PZ 0.00001 -0.00017 0.00016 -0.00010 0.00009 60 3S -0.00006 -0.00050 0.00027 0.00374 -0.00305 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY -0.00002 -0.00013 -0.00002 0.00035 0.00005 63 3PZ -0.00005 -0.00002 -0.00004 0.00040 -0.00039 64 4S 0.00002 0.00121 -0.00016 -0.00105 0.00192 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00004 -0.00012 0.00017 -0.00029 0.00055 67 4PZ 0.00000 0.00064 -0.00010 -0.00032 0.00063 68 5S -0.00022 -0.00178 -0.00108 0.00097 -0.00523 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY -0.00004 -0.00010 -0.00009 0.00005 -0.00068 71 5PZ -0.00006 -0.00039 -0.00023 0.00031 -0.00080 72 6D 0 0.00000 -0.00007 0.00006 0.00010 -0.00022 73 6D+1 0.00000 0.00000 0.00000 0.00000 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-0.00010 -0.00034 153 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 156 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00000 0.00000 0.00000 0.00000 158 3S 0.00016 0.00001 0.00000 0.00000 -0.00001 159 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 9 H 1S -0.00008 0.00007 0.00000 0.00000 0.00000 163 2S -0.00061 0.00056 0.00000 0.00000 0.00000 164 3S -0.00111 -0.00006 0.00000 0.00000 -0.00002 165 4PX 0.00000 0.00000 0.00004 0.00000 0.00000 166 4PY 0.00006 0.00007 0.00000 0.00000 0.00000 167 4PZ 0.00001 0.00001 0.00000 0.00000 0.00000 146 147 148 149 150 146 3S 0.01644 147 4PX 0.00000 0.00055 148 4PY 0.00000 0.00000 0.00270 149 4PZ 0.00000 0.00000 0.00000 0.00041 150 7 H 1S -0.00021 0.00000 0.00000 0.00000 0.07514 151 2S -0.00141 0.00000 0.00000 -0.00001 0.08414 152 3S -0.00207 0.00000 0.00001 -0.00007 0.00956 153 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4PZ -0.00008 0.00000 0.00000 0.00000 0.00000 156 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 158 3S 0.00003 0.00000 0.00000 0.00000 -0.00012 159 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 163 2S -0.00002 0.00000 0.00000 0.00000 0.00000 164 3S -0.00015 0.00000 0.00000 0.00000 0.00000 165 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 2S 0.18978 152 3S 0.03325 0.01726 153 4PX 0.00000 0.00000 0.00045 154 4PY 0.00000 0.00000 0.00000 0.00092 155 4PZ 0.00000 0.00000 0.00000 0.00000 0.00177 156 8 H 1S -0.00001 -0.00012 0.00000 0.00000 0.00000 157 2S -0.00014 -0.00067 0.00000 -0.00001 0.00000 158 3S -0.00067 -0.00090 0.00000 -0.00006 0.00000 159 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 4PY -0.00001 -0.00006 0.00000 0.00000 0.00000 161 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 163 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 164 3S 0.00000 0.00003 0.00000 0.00000 0.00000 165 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 8 H 1S 0.07514 157 2S 0.08414 0.18978 158 3S 0.00956 0.03325 0.01726 159 4PX 0.00000 0.00000 0.00000 0.00045 160 4PY 0.00000 0.00000 0.00000 0.00000 0.00092 161 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 9 H 1S 0.00000 -0.00001 -0.00010 0.00000 0.00000 163 2S -0.00001 -0.00019 -0.00034 0.00000 0.00000 164 3S -0.00021 -0.00141 -0.00207 0.00000 0.00000 165 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 167 4PZ 0.00000 -0.00001 -0.00007 0.00000 0.00000 161 162 163 164 165 161 4PZ 0.00177 162 9 H 1S 0.00000 0.07486 163 2S -0.00001 0.08534 0.19592 164 3S -0.00008 0.00753 0.02585 0.01644 165 4PX 0.00000 0.00000 0.00000 0.00000 0.00055 166 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 166 4PY 0.00270 167 4PZ 0.00000 0.00041 Gross orbital populations: 1 1 1 C 1S 1.10349 2 2S 0.89073 3 2PX 0.16135 4 2PY 0.20476 5 2PZ 0.20661 6 3S 0.73295 7 3PX 0.44400 8 3PY 0.51492 9 3PZ 0.52750 10 4S 0.37478 11 4PX 0.42573 12 4PY 0.17600 13 4PZ 0.19423 14 5S -0.08685 15 5PX 0.01807 16 5PY -0.01290 17 5PZ -0.01008 18 6D 0 0.00435 19 6D+1 0.00246 20 6D-1 0.00651 21 6D+2 0.00243 22 6D-2 0.00080 23 7D 0 0.00806 24 7D+1 0.03011 25 7D-1 0.03749 26 7D+2 0.00400 27 7D-2 0.00825 28 2 C 1S 1.10335 29 2S 0.89084 30 2PX 0.15475 31 2PY 0.21694 32 2PZ 0.21896 33 3S 0.73079 34 3PX 0.42964 35 3PY 0.54043 36 3PZ 0.53246 37 4S 0.43106 38 4PX 0.37985 39 4PY 0.17259 40 4PZ 0.22608 41 5S 0.02735 42 5PX 0.02283 43 5PY 0.00250 44 5PZ 0.02322 45 6D 0 0.00601 46 6D+1 0.00184 47 6D-1 0.00587 48 6D+2 0.00338 49 6D-2 0.00175 50 7D 0 0.02175 51 7D+1 0.01531 52 7D-1 0.03167 53 7D+2 0.00820 54 7D-2 0.02452 55 3 C 1S 1.10335 56 2S 0.89084 57 2PX 0.15475 58 2PY 0.21694 59 2PZ 0.21896 60 3S 0.73079 61 3PX 0.42964 62 3PY 0.54043 63 3PZ 0.53246 64 4S 0.43106 65 4PX 0.37985 66 4PY 0.17259 67 4PZ 0.22608 68 5S 0.02735 69 5PX 0.02283 70 5PY 0.00250 71 5PZ 0.02322 72 6D 0 0.00601 73 6D+1 0.00184 74 6D-1 0.00587 75 6D+2 0.00338 76 6D-2 0.00175 77 7D 0 0.02175 78 7D+1 0.01531 79 7D-1 0.03167 80 7D+2 0.00820 81 7D-2 0.02452 82 4 C 1S 1.10349 83 2S 0.89073 84 2PX 0.16135 85 2PY 0.20476 86 2PZ 0.20661 87 3S 0.73295 88 3PX 0.44400 89 3PY 0.51492 90 3PZ 0.52750 91 4S 0.37478 92 4PX 0.42573 93 4PY 0.17600 94 4PZ 0.19423 95 5S -0.08685 96 5PX 0.01807 97 5PY -0.01290 98 5PZ -0.01008 99 6D 0 0.00435 100 6D+1 0.00246 101 6D-1 0.00651 102 6D+2 0.00243 103 6D-2 0.00080 104 7D 0 0.00806 105 7D+1 0.03011 106 7D-1 0.03749 107 7D+2 0.00400 108 7D-2 0.00825 109 5 S 1S 0.77491 110 2S 1.19227 111 3S 0.94727 112 4S 1.04065 113 5S 1.04497 114 6S 0.83205 115 7S 0.09254 116 7PX -0.01699 117 7PY -0.02168 118 7PZ 0.02467 119 8PX 0.61933 120 8PY 0.60947 121 8PZ 0.61663 122 9PX 1.35029 123 9PY 1.35514 124 9PZ 1.35136 125 10PX 0.35752 126 10PY 0.26664 127 10PZ 0.34192 128 11PX 1.02253 129 11PY 0.67361 130 11PZ 0.86736 131 12PX 0.33795 132 12PY 0.05907 133 12PZ 0.15525 134 13D 0 0.00185 135 13D+1 0.00160 136 13D-1 0.01481 137 13D+2 0.00366 138 13D-2 0.00449 139 14D 0 0.01733 140 14D+1 0.01440 141 14D-1 0.07877 142 14D+2 0.01686 143 14D-2 0.04089 144 6 H 1S 0.26514 145 2S 0.54985 146 3S 0.02207 147 4PX 0.00679 148 4PY 0.02247 149 4PZ 0.00455 150 7 H 1S 0.26663 151 2S 0.54278 152 3S 0.05112 153 4PX 0.00595 154 4PY 0.00890 155 4PZ 0.01533 156 8 H 1S 0.26663 157 2S 0.54278 158 3S 0.05112 159 4PX 0.00595 160 4PY 0.00890 161 4PZ 0.01533 162 9 H 1S 0.26514 163 2S 0.54985 164 3S 0.02207 165 4PX 0.00679 166 4PY 0.02247 167 4PZ 0.00455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.835538 0.616529 -0.041816 -0.127056 0.269564 0.429763 2 C 0.616529 4.975809 0.321801 -0.041816 0.000679 -0.044510 3 C -0.041816 0.321801 4.975809 0.616529 0.000679 0.019640 4 C -0.127056 -0.041816 0.616529 4.835538 0.269564 0.009478 5 S 0.269564 0.000679 0.000679 0.269564 15.672910 -0.067161 6 H 0.429763 -0.044510 0.019640 0.009478 -0.067161 0.528301 7 H -0.037229 0.436286 -0.060477 0.015007 0.005161 -0.004493 8 H 0.015007 -0.060477 0.436286 -0.037229 0.005161 0.000023 9 H 0.009478 0.019640 -0.044510 0.429763 -0.067161 -0.000185 7 8 9 1 C -0.037229 0.015007 0.009478 2 C 0.436286 -0.060477 0.019640 3 C -0.060477 0.436286 -0.044510 4 C 0.015007 -0.037229 0.429763 5 S 0.005161 0.005161 -0.067161 6 H -0.004493 0.000023 -0.000185 7 H 0.539228 -0.002782 0.000023 8 H -0.002782 0.539228 -0.004493 9 H 0.000023 -0.004493 0.528301 Mulliken charges: 1 1 C 0.030222 2 C -0.223943 3 C -0.223943 4 C 0.030222 5 S -0.089397 6 H 0.129144 7 H 0.109276 8 H 0.109276 9 H 0.129144 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.159365 2 C -0.114667 3 C -0.114667 4 C 0.159365 5 S -0.089397 Electronic spatial extent (au): = 401.7561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6854 Tot= 0.6854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7118 YY= -31.4514 ZZ= -34.9912 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6603 YY= 4.6001 ZZ= 1.0603 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.6621 XYY= 0.0000 XXY= 0.0000 XXZ= 2.0621 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.4689 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -55.4766 YYYY= -195.4381 ZZZZ= -280.5057 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.5383 XXZZ= -64.2966 YYZZ= -77.1564 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.024857730415D+02 E-N=-1.709431949894D+03 KE= 5.511081924635D+02 Symmetry A1 KE= 3.978767777642D+02 Symmetry A2 KE= 2.116756232484D+00 Symmetry B1 KE= 4.031655271270D+01 Symmetry B2 KE= 1.107981057541D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -91.986078 121.165880 2 (B2)--O -11.264738 16.024344 3 (A1)--O -11.264708 16.024800 4 (A1)--O -11.240999 16.016164 5 (B2)--O -11.239934 16.028319 6 (A1)--O -8.987669 18.711532 7 (B2)--O -6.669840 17.567724 8 (A1)--O -6.669277 17.593675 9 (B1)--O -6.667567 17.611109 10 (A1)--O -1.171959 1.593699 11 (A1)--O -0.988137 1.909684 12 (B2)--O -0.982093 1.570200 13 (A1)--O -0.768274 1.569197 14 (B2)--O -0.752163 1.369538 15 (A1)--O -0.698070 1.104610 16 (B2)--O -0.575248 1.287505 17 (A1)--O -0.554751 1.380548 18 (B2)--O -0.530540 1.551424 19 (B1)--O -0.521729 1.088533 20 (A1)--O -0.477082 1.868599 21 (B1)--O -0.346062 1.458635 22 (A2)--O -0.324024 1.058378 23 (A1)--V 0.066901 0.158337 24 (B2)--V 0.074044 0.167227 25 (A1)--V 0.078413 0.155061 26 (B2)--V 0.092486 0.175766 27 (B1)--V 0.099025 0.787420 28 (A1)--V 0.099459 0.182273 29 (B1)--V 0.107486 0.314964 30 (B2)--V 0.139294 0.206171 31 (A1)--V 0.142768 0.239658 32 (B1)--V 0.146011 0.233361 33 (A2)--V 0.146351 0.388539 34 (A2)--V 0.153276 0.257096 35 (A1)--V 0.160666 0.217873 36 (B2)--V 0.188844 0.576094 37 (A1)--V 0.198635 0.316416 38 (B1)--V 0.210989 0.624639 39 (B2)--V 0.211482 0.608377 40 (A1)--V 0.219521 0.281140 41 (B2)--V 0.228373 0.405764 42 (B2)--V 0.259485 0.425237 43 (A2)--V 0.261410 1.044115 44 (A1)--V 0.267015 0.451232 45 (B2)--V 0.272768 0.377454 46 (A1)--V 0.277803 0.750185 47 (A1)--V 0.290082 1.146248 48 (B2)--V 0.324474 0.705678 49 (A1)--V 0.326592 0.715253 50 (B2)--V 0.342700 0.807550 51 (A1)--V 0.400181 1.068610 52 (B1)--V 0.438832 1.016956 53 (B2)--V 0.441107 1.116984 54 (A1)--V 0.516701 1.205639 55 (A1)--V 0.523295 1.529189 56 (B2)--V 0.545897 1.481931 57 (B1)--V 0.576087 1.210277 58 (B2)--V 0.603307 1.372595 59 (A1)--V 0.610562 1.351447 60 (A2)--V 0.633324 1.465031 61 (B2)--V 0.678714 1.504442 62 (A1)--V 0.683080 1.343877 63 (B1)--V 0.691525 1.262052 64 (A1)--V 0.695629 1.656017 65 (A2)--V 0.715776 1.286377 66 (B2)--V 0.738559 1.335548 67 (A1)--V 0.797974 1.686858 68 (B1)--V 0.798833 1.532043 69 (A1)--V 0.815374 1.556283 70 (A2)--V 0.820143 1.664556 71 (B2)--V 0.847849 1.823995 72 (B1)--V 0.849293 1.423889 73 (A1)--V 0.898270 2.029317 74 (B2)--V 0.918057 1.696848 75 (B1)--V 0.925724 1.463218 76 (B2)--V 0.946693 1.478207 77 (A1)--V 0.947552 1.715773 78 (B2)--V 0.970155 2.182982 79 (A1)--V 0.996918 2.099349 80 (B2)--V 0.998781 1.964346 81 (A2)--V 1.031414 1.477379 82 (A1)--V 1.054724 2.304462 83 (A1)--V 1.129138 2.085235 84 (B2)--V 1.135796 3.042097 85 (A2)--V 1.147986 1.626570 86 (B2)--V 1.187803 2.041089 87 (A1)--V 1.240042 2.369480 88 (B1)--V 1.257951 1.873299 89 (B1)--V 1.314167 1.691765 90 (A1)--V 1.371525 2.334581 91 (A2)--V 1.411274 1.822598 92 (A1)--V 1.439525 2.295624 93 (B2)--V 1.490417 2.460982 94 (B2)--V 1.521947 2.287154 95 (A2)--V 1.572219 1.910442 96 (A1)--V 1.603502 2.425584 97 (B2)--V 1.657497 2.437419 98 (A1)--V 1.674340 2.267251 99 (A1)--V 1.688860 3.007281 100 (B2)--V 1.692252 2.696095 101 (B2)--V 1.707642 2.753697 102 (B2)--V 1.784171 2.931704 103 (B1)--V 1.907901 2.326793 104 (B1)--V 1.999062 5.697124 105 (A2)--V 2.073095 2.608112 106 (B1)--V 2.210246 2.838275 107 (A1)--V 2.244306 2.899375 108 (B2)--V 2.302400 5.181882 109 (A1)--V 2.310818 5.574130 110 (A2)--V 2.375186 2.761669 111 (B2)--V 2.430500 3.414146 112 (A1)--V 2.514642 4.166967 113 (A1)--V 2.567817 4.266032 114 (A2)--V 2.597047 4.929391 115 (B1)--V 2.644648 4.943559 116 (B2)--V 2.699271 3.996454 117 (A1)--V 2.786334 4.910747 118 (A1)--V 2.822612 4.395074 119 (B2)--V 2.881830 4.295468 120 (B2)--V 2.957355 5.238644 121 (A1)--V 3.014980 4.247309 122 (B2)--V 3.027249 4.053581 123 (A1)--V 3.067805 4.787287 124 (B1)--V 3.084635 6.376849 125 (B2)--V 3.125879 4.334277 126 (A2)--V 3.175214 6.419896 127 (A1)--V 3.175894 4.826496 128 (B1)--V 3.226606 6.357449 129 (A2)--V 3.334501 6.364068 130 (A1)--V 3.401495 4.930154 131 (B1)--V 3.453230 4.863351 132 (A1)--V 3.459497 5.182334 133 (B2)--V 3.472295 4.973113 134 (B1)--V 3.541055 4.879383 135 (A1)--V 3.565520 6.563853 136 (B2)--V 3.572729 5.050216 137 (A2)--V 3.606817 5.006554 138 (A2)--V 3.741411 5.091258 139 (B2)--V 3.748150 6.421495 140 (B1)--V 3.760499 5.056214 141 (A1)--V 3.788927 6.682880 142 (A1)--V 3.901907 5.785444 143 (A2)--V 3.942403 5.304853 144 (A1)--V 3.944769 6.120418 145 (B1)--V 3.953608 5.362716 146 (B2)--V 3.971477 6.278691 147 (A2)--V 4.021315 5.410761 148 (B2)--V 4.025807 6.402051 149 (B2)--V 4.035691 6.641685 150 (A1)--V 4.080668 6.254444 151 (B2)--V 4.160600 6.044146 152 (A1)--V 4.230625 6.360795 153 (B2)--V 4.279817 5.880089 154 (B2)--V 4.395885 5.986641 155 (A1)--V 4.407025 5.958110 156 (B2)--V 4.890484 6.791077 157 (A1)--V 5.008909 7.206184 158 (B2)--V 5.388028 7.801350 159 (A1)--V 8.680073 30.419493 160 (B1)--V 18.393464 55.910372 161 (B2)--V 18.714579 56.189985 162 (A1)--V 18.798388 56.233012 163 (A1)--V 24.792505 60.344095 164 (B2)--V 25.020800 60.428749 165 (B2)--V 25.161592 60.423439 166 (A1)--V 25.183749 60.480945 167 (A1)--V 192.523828 487.478106 Total kinetic energy from orbitals= 5.511081924635D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Thiophene_opt Storage needed: 84545 in NPA, 112173 in NBO (1703935523 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99922 -11.12936 2 C 1 S Val( 2S) 1.04063 -0.29027 3 C 1 S Ryd( 4S) 0.00144 1.00502 4 C 1 S Ryd( 3S) 0.00057 0.61445 5 C 1 S Ryd( 5S) 0.00001 24.09598 6 C 1 px Val( 2p) 1.11865 -0.12358 7 C 1 px Ryd( 4p) 0.00479 0.58035 8 C 1 px Ryd( 3p) 0.00029 0.44790 9 C 1 px Ryd( 5p) 0.00003 3.11758 10 C 1 py Val( 2p) 1.14962 -0.10250 11 C 1 py Ryd( 4p) 0.00438 1.03520 12 C 1 py Ryd( 3p) 0.00079 0.47005 13 C 1 py Ryd( 5p) 0.00007 3.76163 14 C 1 pz Val( 2p) 1.05151 -0.10917 15 C 1 pz Ryd( 4p) 0.00592 0.66422 16 C 1 pz Ryd( 3p) 0.00032 0.60118 17 C 1 pz Ryd( 5p) 0.00027 3.85225 18 C 1 dxy Ryd( 3d) 0.00135 1.32606 19 C 1 dxy Ryd( 4d) 0.00001 3.39613 20 C 1 dxz Ryd( 3d) 0.00088 1.45126 21 C 1 dxz Ryd( 4d) 0.00008 3.42493 22 C 1 dyz Ryd( 3d) 0.00393 1.99853 23 C 1 dyz Ryd( 4d) 0.00020 3.76768 24 C 1 dx2y2 Ryd( 3d) 0.00307 1.72116 25 C 1 dx2y2 Ryd( 4d) 0.00027 3.74060 26 C 1 dz2 Ryd( 3d) 0.00208 1.92344 27 C 1 dz2 Ryd( 4d) 0.00020 3.77118 28 C 2 S Cor( 1S) 1.99917 -11.08172 29 C 2 S Val( 2S) 0.95220 -0.16717 30 C 2 S Ryd( 4S) 0.00162 0.97376 31 C 2 S Ryd( 3S) 0.00014 0.89321 32 C 2 S Ryd( 5S) 0.00000 23.34197 33 C 2 px Val( 2p) 1.03124 -0.07180 34 C 2 px Ryd( 4p) 0.00306 0.67425 35 C 2 px Ryd( 3p) 0.00036 0.36704 36 C 2 px Ryd( 5p) 0.00006 3.12545 37 C 2 py Val( 2p) 1.08565 -0.04749 38 C 2 py Ryd( 4p) 0.00579 0.95522 39 C 2 py Ryd( 3p) 0.00058 0.42878 40 C 2 py Ryd( 5p) 0.00021 3.84533 41 C 2 pz Val( 2p) 1.14499 -0.07040 42 C 2 pz Ryd( 4p) 0.00629 1.10947 43 C 2 pz Ryd( 3p) 0.00042 0.40093 44 C 2 pz Ryd( 5p) 0.00014 3.82906 45 C 2 dxy Ryd( 3d) 0.00036 1.76167 46 C 2 dxy Ryd( 4d) 0.00008 3.17962 47 C 2 dxz Ryd( 3d) 0.00097 1.72321 48 C 2 dxz Ryd( 4d) 0.00007 3.16922 49 C 2 dyz Ryd( 3d) 0.00160 2.35664 50 C 2 dyz Ryd( 4d) 0.00062 3.69848 51 C 2 dx2y2 Ryd( 3d) 0.00237 2.15375 52 C 2 dx2y2 Ryd( 4d) 0.00013 3.46738 53 C 2 dz2 Ryd( 3d) 0.00200 2.34660 54 C 2 dz2 Ryd( 4d) 0.00027 3.58303 55 C 3 S Cor( 1S) 1.99917 -11.08172 56 C 3 S Val( 2S) 0.95220 -0.16717 57 C 3 S Ryd( 4S) 0.00162 0.97376 58 C 3 S Ryd( 3S) 0.00014 0.89321 59 C 3 S Ryd( 5S) 0.00000 23.34197 60 C 3 px Val( 2p) 1.03124 -0.07180 61 C 3 px Ryd( 4p) 0.00306 0.67425 62 C 3 px Ryd( 3p) 0.00036 0.36704 63 C 3 px Ryd( 5p) 0.00006 3.12545 64 C 3 py Val( 2p) 1.08565 -0.04749 65 C 3 py Ryd( 4p) 0.00579 0.95522 66 C 3 py Ryd( 3p) 0.00058 0.42878 67 C 3 py Ryd( 5p) 0.00021 3.84533 68 C 3 pz Val( 2p) 1.14499 -0.07040 69 C 3 pz Ryd( 4p) 0.00629 1.10947 70 C 3 pz Ryd( 3p) 0.00042 0.40093 71 C 3 pz Ryd( 5p) 0.00014 3.82906 72 C 3 dxy Ryd( 3d) 0.00036 1.76167 73 C 3 dxy Ryd( 4d) 0.00008 3.17962 74 C 3 dxz Ryd( 3d) 0.00097 1.72321 75 C 3 dxz Ryd( 4d) 0.00007 3.16922 76 C 3 dyz Ryd( 3d) 0.00160 2.35664 77 C 3 dyz Ryd( 4d) 0.00062 3.69848 78 C 3 dx2y2 Ryd( 3d) 0.00237 2.15375 79 C 3 dx2y2 Ryd( 4d) 0.00013 3.46738 80 C 3 dz2 Ryd( 3d) 0.00200 2.34660 81 C 3 dz2 Ryd( 4d) 0.00027 3.58303 82 C 4 S Cor( 1S) 1.99922 -11.12936 83 C 4 S Val( 2S) 1.04063 -0.29027 84 C 4 S Ryd( 4S) 0.00144 1.00502 85 C 4 S Ryd( 3S) 0.00057 0.61445 86 C 4 S Ryd( 5S) 0.00001 24.09598 87 C 4 px Val( 2p) 1.11865 -0.12358 88 C 4 px Ryd( 4p) 0.00479 0.58035 89 C 4 px Ryd( 3p) 0.00029 0.44790 90 C 4 px Ryd( 5p) 0.00003 3.11758 91 C 4 py Val( 2p) 1.14962 -0.10250 92 C 4 py Ryd( 4p) 0.00438 1.03520 93 C 4 py Ryd( 3p) 0.00079 0.47005 94 C 4 py Ryd( 5p) 0.00007 3.76163 95 C 4 pz Val( 2p) 1.05151 -0.10917 96 C 4 pz Ryd( 4p) 0.00592 0.66422 97 C 4 pz Ryd( 3p) 0.00032 0.60118 98 C 4 pz Ryd( 5p) 0.00027 3.85225 99 C 4 dxy Ryd( 3d) 0.00135 1.32606 100 C 4 dxy Ryd( 4d) 0.00001 3.39613 101 C 4 dxz Ryd( 3d) 0.00088 1.45126 102 C 4 dxz Ryd( 4d) 0.00008 3.42493 103 C 4 dyz Ryd( 3d) 0.00393 1.99853 104 C 4 dyz Ryd( 4d) 0.00020 3.76768 105 C 4 dx2y2 Ryd( 3d) 0.00307 1.72116 106 C 4 dx2y2 Ryd( 4d) 0.00027 3.74060 107 C 4 dz2 Ryd( 3d) 0.00208 1.92344 108 C 4 dz2 Ryd( 4d) 0.00020 3.77118 109 S 5 S Cor( 1S) 2.00000 -90.72710 110 S 5 S Cor( 2S) 1.99923 -9.95640 111 S 5 S Val( 3S) 1.58893 -0.84097 112 S 5 S Ryd( 4S) 0.00576 1.16975 113 S 5 S Ryd( 5S) 0.00023 1.40008 114 S 5 S Ryd( 6S) 0.00000 14.34769 115 S 5 S Ryd( 7S) 0.00000 185.44348 116 S 5 px Cor( 2p) 1.99996 -6.66157 117 S 5 px Val( 3p) 1.65573 -0.31479 118 S 5 px Ryd( 5p) 0.00728 0.47765 119 S 5 px Ryd( 4p) 0.00006 0.36903 120 S 5 px Ryd( 6p) 0.00004 2.41141 121 S 5 px Ryd( 7p) 0.00000 17.70116 122 S 5 py Cor( 2p) 1.99985 -6.66031 123 S 5 py Val( 3p) 0.88484 -0.12485 124 S 5 py Ryd( 5p) 0.00801 0.68682 125 S 5 py Ryd( 4p) 0.00050 0.40725 126 S 5 py Ryd( 6p) 0.00009 3.20570 127 S 5 py Ryd( 7p) 0.00000 17.14584 128 S 5 pz Cor( 2p) 1.99986 -6.66067 129 S 5 pz Val( 3p) 1.39048 -0.24449 130 S 5 pz Ryd( 5p) 0.00127 0.60963 131 S 5 pz Ryd( 4p) 0.00015 0.35560 132 S 5 pz Ryd( 6p) 0.00018 2.84779 133 S 5 pz Ryd( 7p) 0.00000 17.20756 134 S 5 dxy Ryd( 3d) 0.00806 0.84413 135 S 5 dxy Ryd( 4d) 0.00000 2.53093 136 S 5 dxz Ryd( 3d) 0.00349 0.86272 137 S 5 dxz Ryd( 4d) 0.00000 2.58842 138 S 5 dyz Ryd( 3d) 0.02081 1.29735 139 S 5 dyz Ryd( 4d) 0.00003 2.87184 140 S 5 dx2y2 Ryd( 3d) 0.00702 0.96795 141 S 5 dx2y2 Ryd( 4d) 0.00004 2.66677 142 S 5 dz2 Ryd( 3d) 0.00381 1.06532 143 S 5 dz2 Ryd( 4d) 0.00013 2.84614 144 H 6 S Val( 1S) 0.78081 0.11345 145 H 6 S Ryd( 2S) 0.00041 1.42775 146 H 6 S Ryd( 3S) 0.00026 1.80322 147 H 6 px Ryd( 2p) 0.00022 2.11609 148 H 6 py Ryd( 2p) 0.00057 3.16009 149 H 6 pz Ryd( 2p) 0.00011 2.62595 150 H 7 S Val( 1S) 0.79239 0.11661 151 H 7 S Ryd( 2S) 0.00040 1.05042 152 H 7 S Ryd( 3S) 0.00017 2.20071 153 H 7 px Ryd( 2p) 0.00019 2.17592 154 H 7 py Ryd( 2p) 0.00021 2.85937 155 H 7 pz Ryd( 2p) 0.00039 3.03526 156 H 8 S Val( 1S) 0.79239 0.11661 157 H 8 S Ryd( 2S) 0.00040 1.05042 158 H 8 S Ryd( 3S) 0.00017 2.20071 159 H 8 px Ryd( 2p) 0.00019 2.17592 160 H 8 py Ryd( 2p) 0.00021 2.85937 161 H 8 pz Ryd( 2p) 0.00039 3.03526 162 H 9 S Val( 1S) 0.78081 0.11345 163 H 9 S Ryd( 2S) 0.00041 1.42775 164 H 9 S Ryd( 3S) 0.00026 1.80322 165 H 9 px Ryd( 2p) 0.00022 2.11609 166 H 9 py Ryd( 2p) 0.00057 3.16009 167 H 9 pz Ryd( 2p) 0.00011 2.62595 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom S 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.39057 1.99922 4.36040 0.03095 6.39057 C 2 -0.24039 1.99917 4.21408 0.02714 6.24039 C 3 -0.24039 1.99917 4.21408 0.02714 6.24039 C 4 -0.39057 1.99922 4.36040 0.03095 6.39057 S 5 0.41417 9.99891 5.51997 0.06696 15.58583 H 6 0.21762 0.00000 0.78081 0.00157 0.78238 H 7 0.20625 0.00000 0.79239 0.00136 0.79375 H 8 0.20625 0.00000 0.79239 0.00136 0.79375 H 9 0.21762 0.00000 0.78081 0.00157 0.78238 ======================================================================= * Total * 0.00000 17.99569 25.81533 0.18899 44.00000 Natural Population -------------------------------------------------------- Core 17.99569 ( 99.9760% of 18) Valence 25.81533 ( 99.2897% of 26) Natural Minimal Basis 43.81101 ( 99.5705% of 44) Natural Rydberg Basis 0.18899 ( 0.4295% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.32)3d( 0.01)4p( 0.02) C 2 [core]2S( 0.95)2p( 3.26)3d( 0.01)4p( 0.02) C 3 [core]2S( 0.95)2p( 3.26)3d( 0.01)4p( 0.02) C 4 [core]2S( 1.04)2p( 3.32)3d( 0.01)4p( 0.02) S 5 [core]3S( 1.59)3p( 3.93)4S( 0.01)3d( 0.04)5p( 0.02) H 6 1S( 0.78) H 7 1S( 0.79) H 8 1S( 0.79) H 9 1S( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.91953 2.08047 9 10 0 3 2 2 0.65 2(2) 1.90 41.91953 2.08047 9 10 0 3 2 2 0.65 3(1) 1.80 43.27318 0.72682 9 11 0 2 1 2 0.25 4(2) 1.80 43.27318 0.72682 9 11 0 2 1 2 0.25 5(1) 1.70 43.27318 0.72682 9 11 0 2 1 2 0.25 6(2) 1.70 42.68088 1.31912 9 11 0 2 1 2 0.65 7(3) 1.70 42.68088 1.31912 9 11 0 2 1 2 0.65 8(4) 1.70 43.27318 0.72682 9 11 0 2 1 2 0.25 9(1) 1.60 43.27318 0.72682 9 11 0 2 0 2 0.25 10(2) 1.60 43.27318 0.72682 9 11 0 2 0 2 0.25 11(1) 1.50 42.17474 1.82526 9 10 0 3 1 2 0.65 12(2) 1.50 43.27318 0.72682 9 11 0 2 0 2 0.25 13(3) 1.50 42.17474 1.82526 9 10 0 3 1 2 0.65 14(4) 1.50 43.27318 0.72682 9 11 0 2 0 2 0.25 15(1) 1.80 43.27318 0.72682 9 11 0 2 1 2 0.25 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 17.99570 ( 99.976% of 18) Valence Lewis 25.27748 ( 97.221% of 26) ================== ============================ Total Lewis 43.27318 ( 98.348% of 44) ----------------------------------------------------- Valence non-Lewis 0.65872 ( 1.497% of 44) Rydberg non-Lewis 0.06810 ( 0.155% of 44) ================== ============================ Total non-Lewis 0.72682 ( 1.652% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98686) BD ( 1) C 1 - C 2 ( 50.15%) 0.7082* C 1 s( 39.67%)p 1.51( 60.07%)d 0.01( 0.26%) 0.0001 0.6296 -0.0159 -0.0017 0.0010 0.0000 0.0000 0.0000 0.0000 -0.2597 -0.0249 -0.0138 -0.0030 -0.7281 0.0477 -0.0027 -0.0059 0.0000 0.0000 0.0000 0.0000 0.0288 0.0046 -0.0166 0.0039 0.0375 0.0044 ( 49.85%) 0.7060* C 2 s( 35.01%)p 1.85( 64.78%)d 0.01( 0.20%) -0.0001 0.5914 -0.0186 0.0048 -0.0001 0.0000 0.0000 0.0000 0.0000 0.3595 -0.0476 0.0013 0.0002 0.7182 -0.0154 -0.0127 0.0015 0.0000 0.0000 0.0000 0.0000 0.0195 0.0060 -0.0134 0.0059 0.0375 0.0018 2. (1.88447) BD ( 2) C 1 - C 2 ( 52.75%) 0.7263* C 1 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0408 -0.0137 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0329 0.0028 -0.0134 -0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 47.25%) 0.6874* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0396 0.0184 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0030 0.0320 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.98374) BD ( 1) C 1 - S 5 ( 51.97%) 0.7209* C 1 s( 26.66%)p 2.73( 72.87%)d 0.02( 0.46%) -0.0001 0.5161 0.0093 -0.0134 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.5589 -0.0158 -0.0201 -0.0003 0.6430 -0.0476 0.0070 -0.0037 0.0000 0.0000 0.0000 0.0000 -0.0507 -0.0005 -0.0422 0.0095 0.0139 -0.0023 ( 48.03%) 0.6931* S 5 s( 20.51%)p 3.80( 77.95%)d 0.08( 1.54%) 0.0000 0.0000 0.4506 -0.0448 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6960 0.0648 -0.0029 0.0016 0.0005 0.0000 -0.5392 -0.0013 0.0054 0.0053 0.0004 0.0000 0.0000 0.0000 0.0000 -0.1065 -0.0006 -0.0535 -0.0003 0.0346 -0.0048 4. (1.98745) BD ( 1) C 1 - H 6 ( 61.02%) 0.7812* C 1 s( 33.34%)p 2.00( 66.55%)d 0.00( 0.11%) -0.0002 0.5772 0.0042 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.7857 -0.0060 -0.0053 -0.0028 0.2195 -0.0015 -0.0025 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0159 0.0042 -0.0239 -0.0081 -0.0142 -0.0042 ( 38.98%) 0.6243* H 6 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0001 0.0012 0.0000 -0.0249 -0.0058 5. (1.98078) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 34.15%)p 1.92( 65.61%)d 0.01( 0.24%) 0.0000 0.5843 -0.0079 -0.0047 0.0002 0.0000 0.0000 0.0000 0.0000 -0.8046 0.0208 0.0147 -0.0011 -0.0764 0.0465 -0.0063 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0044 0.0026 -0.0464 0.0035 -0.0117 -0.0093 ( 50.00%) 0.7071* C 3 s( 34.15%)p 1.92( 65.61%)d 0.01( 0.24%) 0.0000 0.5843 -0.0079 -0.0047 0.0002 0.0000 0.0000 0.0000 0.0000 0.8046 -0.0208 -0.0147 0.0011 -0.0764 0.0465 -0.0063 0.0010 0.0000 0.0000 0.0000 0.0000 0.0044 -0.0026 -0.0464 0.0035 -0.0117 -0.0093 6. (1.98084) BD ( 1) C 2 - H 7 ( 60.38%) 0.7770* C 2 s( 30.65%)p 2.26( 69.24%)d 0.00( 0.11%) 0.0003 -0.5532 -0.0208 0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 -0.4669 -0.0048 -0.0005 0.0022 0.6888 0.0064 0.0011 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0266 0.0058 0.0056 0.0015 -0.0166 -0.0028 ( 39.62%) 0.6295* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0002 -0.0011 0.0000 0.0138 -0.0198 7. (1.98686) BD ( 1) C 3 - C 4 ( 49.85%) 0.7060* C 3 s( 35.01%)p 1.85( 64.78%)d 0.01( 0.20%) -0.0001 0.5914 -0.0186 0.0048 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.3595 0.0476 -0.0013 -0.0002 0.7182 -0.0154 -0.0127 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0195 -0.0060 -0.0134 0.0059 0.0375 0.0018 ( 50.15%) 0.7082* C 4 s( 39.67%)p 1.51( 60.07%)d 0.01( 0.26%) 0.0001 0.6296 -0.0159 -0.0017 0.0010 0.0000 0.0000 0.0000 0.0000 0.2597 0.0249 0.0138 0.0030 -0.7281 0.0477 -0.0027 -0.0059 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0046 -0.0166 0.0039 0.0375 0.0044 8. (1.88447) BD ( 2) C 3 - C 4 ( 47.25%) 0.6874* C 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0396 0.0184 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0030 0.0320 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 52.75%) 0.7263* C 4 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0408 -0.0137 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0329 -0.0028 -0.0134 -0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.98084) BD ( 1) C 3 - H 8 ( 60.38%) 0.7770* C 3 s( 30.65%)p 2.26( 69.24%)d 0.00( 0.11%) 0.0003 -0.5532 -0.0208 0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 0.4669 0.0048 0.0005 -0.0022 0.6888 0.0064 0.0011 -0.0036 0.0000 0.0000 0.0000 0.0000 -0.0266 -0.0058 0.0056 0.0015 -0.0166 -0.0028 ( 39.62%) 0.6295* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0002 -0.0011 0.0000 -0.0138 -0.0198 10. (1.98374) BD ( 1) C 4 - S 5 ( 51.97%) 0.7209* C 4 s( 26.66%)p 2.73( 72.87%)d 0.02( 0.46%) -0.0001 0.5161 0.0093 -0.0134 -0.0011 0.0000 0.0000 0.0000 0.0000 0.5589 0.0158 0.0201 0.0003 0.6430 -0.0476 0.0070 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0507 0.0005 -0.0422 0.0095 0.0139 -0.0023 ( 48.03%) 0.6931* S 5 s( 20.51%)p 3.80( 77.95%)d 0.08( 1.54%) 0.0000 0.0000 0.4506 -0.0448 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6960 -0.0648 0.0029 -0.0016 -0.0005 0.0000 -0.5392 -0.0013 0.0054 0.0053 0.0004 0.0000 0.0000 0.0000 0.0000 0.1065 0.0006 -0.0535 -0.0003 0.0346 -0.0048 11. (1.98745) BD ( 1) C 4 - H 9 ( 61.02%) 0.7812* C 4 s( 33.34%)p 2.00( 66.55%)d 0.00( 0.11%) 0.0002 -0.5772 -0.0042 -0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.7857 -0.0060 -0.0053 -0.0028 -0.2195 0.0015 0.0025 0.0033 0.0000 0.0000 0.0000 0.0000 0.0159 0.0042 0.0239 0.0081 0.0142 0.0042 ( 38.98%) 0.6243* H 9 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0001 -0.0012 0.0000 -0.0249 0.0058 12. (1.99922) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99917) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99917) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99922) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1) S 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99923) CR ( 2) S 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99996) CR ( 3) S 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99985) CR ( 4) S 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99986) CR ( 5) S 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.98827) LP ( 1) S 5 s( 59.29%)p 0.69( 40.63%)d 0.00( 0.09%) 0.0000 -0.0003 0.7695 0.0267 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6374 -0.0013 0.0026 -0.0039 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0231 0.0016 -0.0180 0.0018 22. (1.66170) LP ( 2) S 5 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0496 0.0033 0.0048 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0332 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (0.00452) RY*( 1) C 1 s( 13.97%)p 5.81( 81.20%)d 0.35( 4.83%) 0.0000 -0.0215 0.3723 0.0196 0.0137 0.0000 0.0000 0.0000 0.0000 0.0116 -0.8771 -0.1305 -0.0270 0.0050 0.1044 0.1164 -0.0194 0.0000 0.0000 0.0000 0.0000 -0.0586 -0.0813 0.1106 0.0568 0.0183 0.1499 24. (0.00250) RY*( 2) C 1 s( 0.00%)p 1.00( 74.78%)d 0.34( 25.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0241 0.8597 -0.0789 0.0445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1608 -0.0519 0.4702 0.0506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.00202) RY*( 3) C 1 s( 11.02%)p 7.59( 83.63%)d 0.48( 5.34%) 0.0000 0.0007 0.3236 -0.0738 0.0066 0.0000 0.0000 0.0000 0.0000 0.0200 0.0023 -0.0038 -0.0524 -0.0735 -0.8615 -0.1335 0.2604 0.0000 0.0000 0.0000 0.0000 -0.1880 0.0361 -0.0986 0.0310 0.0547 -0.0555 26. (0.00074) RY*( 4) C 1 s( 27.99%)p 1.32( 36.98%)d 1.25( 35.02%) 0.0000 0.0223 0.5039 0.1598 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0083 0.1562 0.3041 0.0995 0.0140 0.1896 -0.4189 -0.1770 0.0000 0.0000 0.0000 0.0000 -0.1305 0.3347 0.3884 -0.1227 0.2316 -0.0405 27. (0.00071) RY*( 5) C 1 s( 0.00%)p 1.00( 22.14%)d 3.52( 77.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0157 -0.3147 0.3056 -0.1694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4086 -0.0133 0.7639 0.1673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (0.00045) RY*( 6) C 1 s( 28.91%)p 0.66( 19.08%)d 1.80( 52.00%) 0.0000 0.0176 -0.0948 0.5279 -0.0341 0.0000 0.0000 0.0000 0.0000 -0.0161 0.0140 -0.1798 0.2500 0.0187 -0.1740 0.1325 0.2176 0.0000 0.0000 0.0000 0.0000 0.3090 -0.3044 0.4440 -0.2862 0.2074 -0.0992 29. (0.00014) RY*( 7) C 1 s( 25.50%)p 0.74( 18.95%)d 2.18( 55.56%) 0.0000 0.0186 0.4236 0.2515 -0.1094 0.0000 0.0000 0.0000 0.0000 -0.0242 0.2537 0.1137 0.0577 -0.0001 0.1279 0.0537 0.2984 0.0000 0.0000 0.0000 0.0000 0.2072 -0.1808 -0.0978 0.2972 -0.4459 0.4280 30. (0.00010) RY*( 8) C 1 s( 18.06%)p 1.61( 29.14%)d 2.92( 52.81%) 31. (0.00007) RY*( 9) C 1 s( 14.43%)p 2.18( 31.42%)d 3.75( 54.16%) 32. (0.00006) RY*(10) C 1 s( 7.17%)p 7.62( 54.59%)d 5.34( 38.24%) 33. (0.00001) RY*(11) C 1 s( 10.36%)p 6.85( 70.99%)d 1.80( 18.65%) 34. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 98.19%)d 0.02( 1.81%) 35. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 11.72%)d 7.53( 88.28%) 36. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 37. (0.00000) RY*(15) C 1 s( 92.73%)p 0.06( 5.75%)d 0.02( 1.52%) 38. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 39. (0.00000) RY*(17) C 1 s( 20.27%)p 0.19( 3.82%)d 3.74( 75.90%) 40. (0.00000) RY*(18) C 1 s( 10.57%)p 0.68( 7.15%)d 7.79( 82.28%) 41. (0.00000) RY*(19) C 1 s( 3.74%)p24.02( 89.74%)d 1.74( 6.52%) 42. (0.00001) RY*(20) C 1 s( 9.21%)p 0.19( 1.72%)d 9.67( 89.07%) 43. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00( 92.78%)d 0.08( 7.22%) 44. (0.00000) RY*(22) C 1 s( 6.42%)p10.34( 66.32%)d 4.25( 27.26%) 45. (0.00546) RY*( 1) C 2 s( 4.39%)p19.57( 85.92%)d 2.21( 9.69%) 0.0000 -0.0167 0.2089 0.0000 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0199 -0.4721 0.1028 -0.0406 -0.0050 0.7866 -0.0656 -0.0238 0.0000 0.0000 0.0000 0.0000 -0.0551 0.2710 0.0706 -0.0795 -0.0024 -0.0953 46. (0.00278) RY*( 2) C 2 s( 1.17%)p83.37( 97.33%)d 1.29( 1.51%) 0.0000 0.0032 0.0796 -0.0724 0.0097 0.0000 0.0000 0.0000 0.0000 0.0471 0.7951 -0.1974 -0.1301 0.0377 0.5025 -0.1400 -0.0973 0.0000 0.0000 0.0000 0.0000 0.0171 -0.0699 -0.0378 0.0544 -0.0197 0.0715 47. (0.00140) RY*( 3) C 2 s( 0.00%)p 1.00( 82.97%)d 0.21( 17.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0321 0.8797 0.1610 0.1698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3450 -0.0512 -0.1950 0.1032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (0.00082) RY*( 4) C 2 s( 44.00%)p 0.40( 17.45%)d 0.88( 38.55%) 0.0000 0.0138 0.6522 0.1166 0.0281 0.0000 0.0000 0.0000 0.0000 -0.0045 -0.0001 0.1606 -0.1444 0.0097 -0.0420 0.3273 -0.1375 0.0000 0.0000 0.0000 0.0000 0.4634 -0.3736 0.0442 -0.1139 -0.1013 -0.0771 49. (0.00065) RY*( 5) C 2 s( 5.65%)p10.21( 57.65%)d 6.50( 36.70%) 0.0000 0.0052 0.2191 0.0902 0.0166 0.0000 0.0000 0.0000 0.0000 -0.0038 -0.1772 -0.5434 0.3899 -0.0069 0.0218 -0.2081 0.2321 0.0000 0.0000 0.0000 0.0000 0.2299 -0.0300 -0.1267 0.1768 -0.3037 0.4169 50. (0.00043) RY*( 6) C 2 s( 0.00%)p 1.00( 9.63%)d 9.38( 90.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.2369 0.1993 -0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6601 0.4644 0.3265 0.3816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (0.00025) RY*( 7) C 2 s( 24.21%)p 1.84( 44.62%)d 1.29( 31.17%) 0.0000 0.0072 0.4375 0.2135 -0.0712 0.0000 0.0000 0.0000 0.0000 -0.0290 0.0749 -0.0049 0.3080 0.0159 -0.1929 -0.3755 -0.4079 0.0000 0.0000 0.0000 0.0000 -0.3570 0.1048 0.3017 -0.1355 0.2481 0.0479 52. (0.00010) RY*( 8) C 2 s( 44.58%)p 0.34( 15.34%)d 0.90( 40.08%) 53. (0.00007) RY*( 9) C 2 s( 5.34%)p 4.56( 24.37%)d13.16( 70.28%) 54. (0.00004) RY*(10) C 2 s( 36.10%)p 0.75( 26.90%)d 1.03( 37.01%) 55. (0.00000) RY*(11) C 2 s( 98.45%)p 0.01( 0.76%)d 0.01( 0.79%) 56. (0.00000) RY*(12) C 2 s( 2.73%)p25.21( 68.76%)d10.45( 28.51%) 57. (0.00000) RY*(13) C 2 s( 0.00%)p 1.00( 94.55%)d 0.06( 5.45%) 58. (0.00000) RY*(14) C 2 s( 0.00%)p 1.00( 5.65%)d16.70( 94.35%) 59. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 7.30%)d12.70( 92.70%) 60. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 61. (0.00000) RY*(17) C 2 s( 13.39%)p 3.43( 45.91%)d 3.04( 40.70%) 62. (0.00000) RY*(18) C 2 s( 14.79%)p 0.57( 8.43%)d 5.19( 76.78%) 63. (0.00000) RY*(19) C 2 s( 3.02%)p25.85( 78.05%)d 6.27( 18.93%) 64. (0.00000) RY*(20) C 2 s( 2.14%)p 2.44( 5.22%)d43.32( 92.64%) 65. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 66. (0.00000) RY*(22) C 2 s( 0.24%)p97.60( 23.65%)d99.99( 76.11%) 67. (0.00546) RY*( 1) C 3 s( 4.39%)p19.57( 85.92%)d 2.21( 9.69%) 0.0000 -0.0167 0.2089 0.0000 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0199 0.4721 -0.1028 0.0406 -0.0050 0.7866 -0.0656 -0.0238 0.0000 0.0000 0.0000 0.0000 0.0551 -0.2710 0.0706 -0.0795 -0.0024 -0.0953 68. (0.00278) RY*( 2) C 3 s( 1.17%)p83.37( 97.33%)d 1.29( 1.51%) 0.0000 0.0032 0.0796 -0.0724 0.0097 0.0000 0.0000 0.0000 0.0000 -0.0471 -0.7951 0.1974 0.1301 0.0377 0.5025 -0.1400 -0.0973 0.0000 0.0000 0.0000 0.0000 -0.0171 0.0699 -0.0378 0.0544 -0.0197 0.0715 69. (0.00140) RY*( 3) C 3 s( 0.00%)p 1.00( 82.97%)d 0.21( 17.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0321 0.8797 0.1610 0.1698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3450 0.0512 -0.1950 0.1032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. (0.00082) RY*( 4) C 3 s( 44.00%)p 0.40( 17.45%)d 0.88( 38.55%) 0.0000 0.0138 0.6522 0.1166 0.0281 0.0000 0.0000 0.0000 0.0000 0.0045 0.0001 -0.1606 0.1444 0.0097 -0.0420 0.3273 -0.1375 0.0000 0.0000 0.0000 0.0000 -0.4634 0.3736 0.0442 -0.1139 -0.1013 -0.0771 71. (0.00065) RY*( 5) C 3 s( 5.65%)p10.21( 57.65%)d 6.50( 36.70%) 0.0000 0.0052 0.2191 0.0902 0.0166 0.0000 0.0000 0.0000 0.0000 0.0038 0.1772 0.5434 -0.3899 -0.0069 0.0218 -0.2081 0.2321 0.0000 0.0000 0.0000 0.0000 -0.2299 0.0300 -0.1267 0.1768 -0.3037 0.4169 72. (0.00043) RY*( 6) C 3 s( 0.00%)p 1.00( 9.63%)d 9.38( 90.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0066 0.2369 -0.1993 0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6601 0.4644 -0.3265 -0.3816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. (0.00025) RY*( 7) C 3 s( 24.21%)p 1.84( 44.62%)d 1.29( 31.17%) 0.0000 0.0072 0.4375 0.2135 -0.0712 0.0000 0.0000 0.0000 0.0000 0.0290 -0.0749 0.0049 -0.3080 0.0159 -0.1929 -0.3755 -0.4079 0.0000 0.0000 0.0000 0.0000 0.3570 -0.1048 0.3017 -0.1355 0.2481 0.0479 74. (0.00010) RY*( 8) C 3 s( 44.58%)p 0.34( 15.34%)d 0.90( 40.08%) 75. (0.00007) RY*( 9) C 3 s( 5.34%)p 4.56( 24.37%)d13.16( 70.28%) 76. (0.00004) RY*(10) C 3 s( 36.10%)p 0.75( 26.90%)d 1.03( 37.01%) 77. (0.00000) RY*(11) C 3 s( 98.45%)p 0.01( 0.76%)d 0.01( 0.79%) 78. (0.00000) RY*(12) C 3 s( 2.73%)p25.21( 68.76%)d10.45( 28.51%) 79. (0.00000) RY*(13) C 3 s( 0.00%)p 1.00( 94.55%)d 0.06( 5.45%) 80. (0.00000) RY*(14) C 3 s( 0.00%)p 1.00( 5.65%)d16.70( 94.35%) 81. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 7.30%)d12.70( 92.70%) 82. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 83. (0.00000) RY*(17) C 3 s( 13.39%)p 3.43( 45.91%)d 3.04( 40.70%) 84. (0.00000) RY*(18) C 3 s( 14.79%)p 0.57( 8.43%)d 5.19( 76.78%) 85. (0.00000) RY*(19) C 3 s( 3.02%)p25.85( 78.05%)d 6.27( 18.93%) 86. (0.00000) RY*(20) C 3 s( 2.14%)p 2.44( 5.22%)d43.32( 92.64%) 87. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 88. (0.00000) RY*(22) C 3 s( 0.24%)p97.60( 23.65%)d99.99( 76.11%) 89. (0.00452) RY*( 1) C 4 s( 13.97%)p 5.81( 81.20%)d 0.35( 4.83%) 0.0000 -0.0215 0.3723 0.0196 0.0137 0.0000 0.0000 0.0000 0.0000 -0.0116 0.8771 0.1305 0.0270 0.0050 0.1044 0.1164 -0.0194 0.0000 0.0000 0.0000 0.0000 0.0586 0.0813 0.1106 0.0568 0.0183 0.1499 90. (0.00250) RY*( 2) C 4 s( 0.00%)p 1.00( 74.78%)d 0.34( 25.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0241 0.8597 -0.0789 0.0445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1608 0.0519 0.4702 0.0506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 91. (0.00202) RY*( 3) C 4 s( 11.02%)p 7.59( 83.63%)d 0.48( 5.34%) 0.0000 0.0007 0.3236 -0.0738 0.0066 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.0023 0.0038 0.0524 -0.0735 -0.8615 -0.1335 0.2604 0.0000 0.0000 0.0000 0.0000 0.1880 -0.0361 -0.0986 0.0310 0.0547 -0.0555 92. (0.00074) RY*( 4) C 4 s( 27.99%)p 1.32( 36.98%)d 1.25( 35.02%) 0.0000 0.0223 0.5039 0.1598 0.0044 0.0000 0.0000 0.0000 0.0000 0.0083 -0.1562 -0.3041 -0.0995 0.0140 0.1896 -0.4189 -0.1770 0.0000 0.0000 0.0000 0.0000 0.1305 -0.3347 0.3884 -0.1227 0.2316 -0.0405 93. (0.00071) RY*( 5) C 4 s( 0.00%)p 1.00( 22.14%)d 3.52( 77.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0157 -0.3147 0.3056 -0.1694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4086 0.0133 0.7639 0.1673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 94. (0.00045) RY*( 6) C 4 s( 28.91%)p 0.66( 19.08%)d 1.80( 52.00%) 0.0000 0.0176 -0.0948 0.5279 -0.0341 0.0000 0.0000 0.0000 0.0000 0.0161 -0.0140 0.1798 -0.2500 0.0187 -0.1740 0.1325 0.2176 0.0000 0.0000 0.0000 0.0000 -0.3090 0.3044 0.4440 -0.2862 0.2074 -0.0992 95. (0.00014) RY*( 7) C 4 s( 25.50%)p 0.74( 18.95%)d 2.18( 55.56%) 0.0000 0.0186 0.4236 0.2515 -0.1094 0.0000 0.0000 0.0000 0.0000 0.0242 -0.2537 -0.1137 -0.0577 -0.0001 0.1279 0.0537 0.2984 0.0000 0.0000 0.0000 0.0000 -0.2072 0.1808 -0.0978 0.2972 -0.4459 0.4280 96. (0.00010) RY*( 8) C 4 s( 18.06%)p 1.61( 29.14%)d 2.92( 52.81%) 97. (0.00007) RY*( 9) C 4 s( 14.43%)p 2.18( 31.42%)d 3.75( 54.16%) 98. (0.00006) RY*(10) C 4 s( 7.17%)p 7.62( 54.59%)d 5.34( 38.24%) 99. (0.00001) RY*(11) C 4 s( 10.36%)p 6.85( 70.99%)d 1.80( 18.65%) 100. (0.00000) RY*(12) C 4 s( 0.00%)p 1.00( 98.19%)d 0.02( 1.81%) 101. (0.00000) RY*(13) C 4 s( 0.00%)p 1.00( 11.72%)d 7.53( 88.28%) 102. (0.00000) RY*(14) C 4 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 103. (0.00000) RY*(15) C 4 s( 92.73%)p 0.06( 5.75%)d 0.02( 1.52%) 104. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 105. (0.00000) RY*(17) C 4 s( 20.27%)p 0.19( 3.82%)d 3.74( 75.90%) 106. (0.00000) RY*(18) C 4 s( 10.57%)p 0.68( 7.15%)d 7.79( 82.28%) 107. (0.00000) RY*(19) C 4 s( 3.74%)p24.02( 89.74%)d 1.74( 6.52%) 108. (0.00001) RY*(20) C 4 s( 9.21%)p 0.19( 1.72%)d 9.67( 89.07%) 109. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 92.78%)d 0.08( 7.22%) 110. (0.00000) RY*(22) C 4 s( 6.42%)p10.34( 66.32%)d 4.25( 27.26%) 111. (0.00806) RY*( 1) S 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112. (0.00490) RY*( 2) S 5 s( 0.00%)p 1.00( 66.16%)d 0.51( 33.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0206 0.8068 0.0954 -0.0322 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5817 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. (0.00208) RY*( 3) S 5 s( 1.03%)p54.98( 56.79%)d40.83( 42.18%) 0.0000 0.0000 0.0041 0.0799 0.0623 -0.0069 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0107 0.7317 -0.0508 0.1726 -0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2815 -0.1162 -0.5638 -0.1054 114. (0.00087) RY*( 4) S 5 s( 0.00%)p 1.00( 65.85%)d 0.52( 34.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0473 0.4282 0.6816 0.0908 -0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5516 0.1930 0.0000 0.0000 0.0000 0.0000 115. (0.00076) RY*( 5) S 5 s( 60.38%)p 0.45( 26.95%)d 0.21( 12.67%) 0.0000 0.0000 0.0066 0.5738 0.5239 0.0055 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0264 -0.4374 -0.2351 0.1475 -0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2776 0.0142 -0.2214 -0.0218 116. (0.00035) RY*( 6) S 5 s( 0.00%)p 1.00( 65.19%)d 0.53( 34.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1614 0.7613 -0.0334 0.2124 -0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5880 0.0487 0.0000 0.0000 0.0000 0.0000 117. (0.00031) RY*( 7) S 5 s( 1.43%)p 9.12( 13.04%)d59.84( 85.53%) 0.0000 0.0000 0.0352 0.1137 -0.0090 -0.0061 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0862 0.0050 -0.3015 -0.1788 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7000 0.0464 -0.4401 0.4117 118. (0.00020) RY*( 8) S 5 s( 0.00%)p 1.00( 73.50%)d 0.36( 26.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0529 0.2359 -0.6400 0.5161 -0.0256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5147 0.0086 0.0000 0.0000 0.0000 0.0000 119. (0.00003) RY*( 9) S 5 s( 33.32%)p 1.35( 44.89%)d 0.65( 21.79%) 120. (0.00001) RY*(10) S 5 s( 70.95%)p 0.09( 6.30%)d 0.32( 22.75%) 121. (0.00001) RY*(11) S 5 s( 0.00%)p 1.00( 94.12%)d 0.06( 5.88%) 122. (0.00000) RY*(12) S 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 123. (0.00000) RY*(13) S 5 s( 99.89%)p 0.00( 0.07%)d 0.00( 0.04%) 124. (0.00000) RY*(14) S 5 s( 0.41%)p99.99( 75.59%)d58.94( 24.00%) 125. (0.00000) RY*(15) S 5 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 126. (0.00000) RY*(16) S 5 s( 0.12%)p99.99( 99.87%)d 0.09( 0.01%) 127. (0.00000) RY*(17) S 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 128. (0.00000) RY*(18) S 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 129. (0.00000) RY*(19) S 5 s( 0.00%)p 1.00( 34.30%)d 1.92( 65.70%) 130. (0.00000) RY*(20) S 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 131. (0.00000) RY*(21) S 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 132. (0.00000) RY*(22) S 5 s( 0.00%)p 1.00( 3.63%)d26.54( 96.37%) 133. (0.00000) RY*(23) S 5 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 134. (0.00000) RY*(24) S 5 s( 0.16%)p10.40( 1.61%)d99.99( 98.23%) 135. (0.00000) RY*(25) S 5 s( 26.46%)p 2.19( 58.02%)d 0.59( 15.52%) 136. (0.00001) RY*(26) S 5 s( 5.55%)p 3.26( 18.07%)d13.76( 76.37%) 137. (0.00045) RY*( 1) H 6 s( 89.25%)p 0.12( 10.75%) 0.0061 0.9443 -0.0278 0.0000 0.2796 -0.1713 138. (0.00028) RY*( 2) H 6 s( 93.63%)p 0.07( 6.37%) 0.0022 0.0486 0.9664 0.0000 0.0788 0.2398 139. (0.00022) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 140. (0.00005) RY*( 4) H 6 s( 8.98%)p10.13( 91.02%) 141. (0.00004) RY*( 5) H 6 s( 8.21%)p11.19( 91.79%) 142. (0.00040) RY*( 1) H 7 s( 98.80%)p 0.01( 1.20%) 0.0024 0.9938 0.0194 0.0000 0.1024 -0.0388 143. (0.00019) RY*( 2) H 7 s( 87.43%)p 0.14( 12.57%) 0.0075 -0.0501 0.9337 0.0000 0.1975 -0.2944 144. (0.00019) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 145. (0.00004) RY*( 4) H 7 s( 5.43%)p17.40( 94.57%) 146. (0.00005) RY*( 5) H 7 s( 8.39%)p10.91( 91.61%) 147. (0.00040) RY*( 1) H 8 s( 98.80%)p 0.01( 1.20%) 0.0024 0.9938 0.0194 0.0000 -0.1024 -0.0388 148. (0.00019) RY*( 2) H 8 s( 87.43%)p 0.14( 12.57%) 0.0075 -0.0501 0.9337 0.0000 -0.1975 -0.2944 149. (0.00019) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 150. (0.00004) RY*( 4) H 8 s( 5.43%)p17.40( 94.57%) 151. (0.00005) RY*( 5) H 8 s( 8.39%)p10.91( 91.61%) 152. (0.00045) RY*( 1) H 9 s( 89.25%)p 0.12( 10.75%) 0.0061 0.9443 -0.0278 0.0000 -0.2796 -0.1713 153. (0.00028) RY*( 2) H 9 s( 93.63%)p 0.07( 6.37%) 0.0022 0.0486 0.9664 0.0000 -0.0788 0.2398 154. (0.00022) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 155. (0.00005) RY*( 4) H 9 s( 8.98%)p10.13( 91.02%) 156. (0.00004) RY*( 5) H 9 s( 8.21%)p11.19( 91.79%) 157. (0.01290) BD*( 1) C 1 - C 2 ( 49.85%) 0.7060* C 1 s( 39.67%)p 1.51( 60.07%)d 0.01( 0.26%) -0.0001 -0.6296 0.0159 0.0017 -0.0010 0.0000 0.0000 0.0000 0.0000 0.2597 0.0249 0.0138 0.0030 0.7281 -0.0477 0.0027 0.0059 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0046 0.0166 -0.0039 -0.0375 -0.0044 ( 50.15%) -0.7082* C 2 s( 35.01%)p 1.85( 64.78%)d 0.01( 0.20%) 0.0001 -0.5914 0.0186 -0.0048 0.0001 0.0000 0.0000 0.0000 0.0000 -0.3595 0.0476 -0.0013 -0.0002 -0.7182 0.0154 0.0127 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0195 -0.0060 0.0134 -0.0059 -0.0375 -0.0018 158. (0.27277) BD*( 2) C 1 - C 2 ( 47.25%) 0.6874* C 1 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9984 -0.0408 0.0137 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0329 -0.0028 0.0134 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 52.75%) -0.7263* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9985 -0.0396 -0.0184 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0030 -0.0320 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 159. (0.01310) BD*( 1) C 1 - S 5 ( 48.03%) 0.6931* C 1 s( 26.66%)p 2.73( 72.87%)d 0.02( 0.46%) 0.0001 -0.5161 -0.0093 0.0134 0.0011 0.0000 0.0000 0.0000 0.0000 0.5589 0.0158 0.0201 0.0003 -0.6430 0.0476 -0.0070 0.0037 0.0000 0.0000 0.0000 0.0000 0.0507 0.0005 0.0422 -0.0095 -0.0139 0.0023 ( 51.97%) -0.7209* S 5 s( 20.51%)p 3.80( 77.95%)d 0.08( 1.54%) 0.0000 0.0000 -0.4506 0.0448 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6960 -0.0648 0.0029 -0.0016 -0.0005 0.0000 0.5392 0.0013 -0.0054 -0.0053 -0.0004 0.0000 0.0000 0.0000 0.0000 0.1065 0.0006 0.0535 0.0003 -0.0346 0.0048 160. (0.01094) BD*( 1) C 1 - H 6 ( 38.98%) 0.6243* C 1 s( 33.34%)p 2.00( 66.55%)d 0.00( 0.11%) 0.0002 -0.5772 -0.0042 -0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7857 0.0060 0.0053 0.0028 -0.2195 0.0015 0.0025 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0042 0.0239 0.0081 0.0142 0.0042 ( 61.02%) -0.7812* H 6 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0001 -0.0012 0.0000 0.0249 0.0058 161. (0.01265) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 34.15%)p 1.92( 65.61%)d 0.01( 0.24%) 0.0000 0.5843 -0.0079 -0.0047 0.0002 0.0000 0.0000 0.0000 0.0000 -0.8046 0.0208 0.0147 -0.0011 -0.0764 0.0465 -0.0063 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0044 0.0026 -0.0464 0.0035 -0.0117 -0.0093 ( 50.00%) -0.7071* C 3 s( 34.15%)p 1.92( 65.61%)d 0.01( 0.24%) 0.0000 0.5843 -0.0079 -0.0047 0.0002 0.0000 0.0000 0.0000 0.0000 0.8046 -0.0208 -0.0147 0.0011 -0.0764 0.0465 -0.0063 0.0010 0.0000 0.0000 0.0000 0.0000 0.0044 -0.0026 -0.0464 0.0035 -0.0117 -0.0093 162. (0.01331) BD*( 1) C 2 - H 7 ( 39.62%) 0.6295* C 2 s( 30.65%)p 2.26( 69.24%)d 0.00( 0.11%) -0.0003 0.5532 0.0208 -0.0006 -0.0002 0.0000 0.0000 0.0000 0.0000 0.4669 0.0048 0.0005 -0.0022 -0.6888 -0.0064 -0.0011 0.0036 0.0000 0.0000 0.0000 0.0000 -0.0266 -0.0058 -0.0056 -0.0015 0.0166 0.0028 ( 60.38%) -0.7770* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0002 0.0011 0.0000 -0.0138 0.0198 163. (0.01290) BD*( 1) C 3 - C 4 ( 50.15%) 0.7082* C 3 s( 35.01%)p 1.85( 64.78%)d 0.01( 0.20%) -0.0001 0.5914 -0.0186 0.0048 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.3595 0.0476 -0.0013 -0.0002 0.7182 -0.0154 -0.0127 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0195 -0.0060 -0.0134 0.0059 0.0375 0.0018 ( 49.85%) -0.7060* C 4 s( 39.67%)p 1.51( 60.07%)d 0.01( 0.26%) 0.0001 0.6296 -0.0159 -0.0017 0.0010 0.0000 0.0000 0.0000 0.0000 0.2597 0.0249 0.0138 0.0030 -0.7281 0.0477 -0.0027 -0.0059 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0046 -0.0166 0.0039 0.0375 0.0044 164. (0.27277) BD*( 2) C 3 - C 4 ( 52.75%) 0.7263* C 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0396 0.0184 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0030 0.0320 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 47.25%) -0.6874* C 4 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0408 -0.0137 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0329 -0.0028 -0.0134 -0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 165. (0.01331) BD*( 1) C 3 - H 8 ( 39.62%) 0.6295* C 3 s( 30.65%)p 2.26( 69.24%)d 0.00( 0.11%) -0.0003 0.5532 0.0208 -0.0006 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.4669 -0.0048 -0.0005 0.0022 -0.6888 -0.0064 -0.0011 0.0036 0.0000 0.0000 0.0000 0.0000 0.0266 0.0058 -0.0056 -0.0015 0.0166 0.0028 ( 60.38%) -0.7770* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0002 0.0011 0.0000 0.0138 0.0198 166. (0.01310) BD*( 1) C 4 - S 5 ( 48.03%) 0.6931* C 4 s( 26.66%)p 2.73( 72.87%)d 0.02( 0.46%) 0.0001 -0.5161 -0.0093 0.0134 0.0011 0.0000 0.0000 0.0000 0.0000 -0.5589 -0.0158 -0.0201 -0.0003 -0.6430 0.0476 -0.0070 0.0037 0.0000 0.0000 0.0000 0.0000 -0.0507 -0.0005 0.0422 -0.0095 -0.0139 0.0023 ( 51.97%) -0.7209* S 5 s( 20.51%)p 3.80( 77.95%)d 0.08( 1.54%) 0.0000 0.0000 -0.4506 0.0448 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6960 0.0648 -0.0029 0.0016 0.0005 0.0000 0.5392 0.0013 -0.0054 -0.0053 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.1065 -0.0006 0.0535 0.0003 -0.0346 0.0048 167. (0.01094) BD*( 1) C 4 - H 9 ( 38.98%) 0.6243* C 4 s( 33.34%)p 2.00( 66.55%)d 0.00( 0.11%) -0.0002 0.5772 0.0042 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7857 0.0060 0.0053 0.0028 0.2195 -0.0015 -0.0025 -0.0033 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0042 -0.0239 -0.0081 -0.0142 -0.0042 ( 61.02%) -0.7812* H 9 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0001 0.0012 0.0000 0.0249 -0.0058 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 157.5 270.0 156.4 270.0 1.1 24.4 90.0 1.9 2. BD ( 2) C 1 - C 2 157.5 270.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 1) C 1 - S 5 46.0 270.0 44.8 270.0 1.2 124.9 90.0 9.1 5. BD ( 1) C 2 - C 3 90.0 270.0 92.6 270.0 2.6 92.6 90.0 2.6 7. BD ( 1) C 3 - C 4 22.5 270.0 24.4 270.0 1.9 156.4 90.0 1.1 8. BD ( 2) C 3 - C 4 22.5 270.0 90.0 0.0 90.0 90.0 0.0 90.0 10. BD ( 1) C 4 - S 5 46.0 90.0 44.8 90.0 1.2 124.9 270.0 9.1 21. LP ( 1) S 5 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 2) S 5 -- -- 90.0 0.0 -- -- -- -- 158. BD*( 2) C 1 - C 2 157.5 270.0 90.0 0.0 90.0 90.0 0.0 90.0 164. BD*( 2) C 3 - C 4 22.5 270.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 67. RY*( 1) C 3 1.85 2.48 0.061 1. BD ( 1) C 1 - C 2 / 68. RY*( 2) C 3 1.46 2.18 0.050 1. BD ( 1) C 1 - C 2 /160. BD*( 1) C 1 - H 6 2.17 1.63 0.053 1. BD ( 1) C 1 - C 2 /161. BD*( 1) C 2 - C 3 3.21 1.76 0.067 1. BD ( 1) C 1 - C 2 /162. BD*( 1) C 2 - H 7 1.85 1.64 0.049 1. BD ( 1) C 1 - C 2 /165. BD*( 1) C 3 - H 8 3.61 1.64 0.069 2. BD ( 2) C 1 - C 2 / 69. RY*( 3) C 3 2.33 0.99 0.044 2. BD ( 2) C 1 - C 2 /111. RY*( 1) S 5 1.69 1.21 0.041 2. BD ( 2) C 1 - C 2 /112. RY*( 2) S 5 2.99 0.89 0.047 2. BD ( 2) C 1 - C 2 /164. BD*( 2) C 3 - C 4 29.34 0.52 0.115 3. BD ( 1) C 1 - S 5 / 45. RY*( 1) C 2 0.61 2.39 0.034 3. BD ( 1) C 1 - S 5 / 46. RY*( 2) C 2 2.62 2.09 0.066 3. BD ( 1) C 1 - S 5 / 89. RY*( 1) C 4 0.61 2.13 0.032 3. BD ( 1) C 1 - S 5 / 91. RY*( 3) C 4 0.75 1.99 0.034 3. BD ( 1) C 1 - S 5 /162. BD*( 1) C 2 - H 7 5.16 1.54 0.080 3. BD ( 1) C 1 - S 5 /166. BD*( 1) C 4 - S 5 0.54 1.33 0.024 3. BD ( 1) C 1 - S 5 /167. BD*( 1) C 4 - H 9 3.81 1.54 0.068 4. BD ( 1) C 1 - H 6 / 45. RY*( 1) C 2 2.39 2.26 0.066 4. BD ( 1) C 1 - H 6 /142. RY*( 1) H 7 0.50 1.86 0.027 4. BD ( 1) C 1 - H 6 /157. BD*( 1) C 1 - C 2 2.30 1.58 0.054 4. BD ( 1) C 1 - H 6 /161. BD*( 1) C 2 - C 3 3.19 1.54 0.063 4. BD ( 1) C 1 - H 6 /166. BD*( 1) C 4 - S 5 0.72 1.20 0.026 5. BD ( 1) C 2 - C 3 / 23. RY*( 1) C 1 1.87 2.16 0.057 5. BD ( 1) C 2 - C 3 / 25. RY*( 3) C 1 0.96 2.02 0.039 5. BD ( 1) C 2 - C 3 / 89. RY*( 1) C 4 1.87 2.16 0.057 5. BD ( 1) C 2 - C 3 / 91. RY*( 3) C 4 0.96 2.02 0.039 5. BD ( 1) C 2 - C 3 /157. BD*( 1) C 1 - C 2 3.20 1.74 0.067 5. BD ( 1) C 2 - C 3 /160. BD*( 1) C 1 - H 6 4.22 1.57 0.073 5. BD ( 1) C 2 - C 3 /162. BD*( 1) C 2 - H 7 1.34 1.58 0.041 5. BD ( 1) C 2 - C 3 /163. BD*( 1) C 3 - C 4 3.20 1.74 0.067 5. BD ( 1) C 2 - C 3 /165. BD*( 1) C 3 - H 8 1.34 1.58 0.041 5. BD ( 1) C 2 - C 3 /167. BD*( 1) C 4 - H 9 4.22 1.57 0.073 6. BD ( 1) C 2 - H 7 / 23. RY*( 1) C 1 1.24 1.97 0.044 6. BD ( 1) C 2 - H 7 / 25. RY*( 3) C 1 0.59 1.83 0.030 6. BD ( 1) C 2 - H 7 / 67. RY*( 1) C 3 1.50 2.24 0.052 6. BD ( 1) C 2 - H 7 / 71. RY*( 5) C 3 0.58 2.60 0.035 6. BD ( 1) C 2 - H 7 /157. BD*( 1) C 1 - C 2 1.97 1.55 0.049 6. BD ( 1) C 2 - H 7 /159. BD*( 1) C 1 - S 5 5.02 1.18 0.069 6. BD ( 1) C 2 - H 7 /161. BD*( 1) C 2 - C 3 0.95 1.52 0.034 6. BD ( 1) C 2 - H 7 /163. BD*( 1) C 3 - C 4 2.40 1.55 0.055 7. BD ( 1) C 3 - C 4 / 45. RY*( 1) C 2 1.85 2.48 0.061 7. BD ( 1) C 3 - C 4 / 46. RY*( 2) C 2 1.46 2.18 0.050 7. BD ( 1) C 3 - C 4 /161. BD*( 1) C 2 - C 3 3.21 1.76 0.067 7. BD ( 1) C 3 - C 4 /162. BD*( 1) C 2 - H 7 3.61 1.64 0.069 7. BD ( 1) C 3 - C 4 /165. BD*( 1) C 3 - H 8 1.85 1.64 0.049 7. BD ( 1) C 3 - C 4 /167. BD*( 1) C 4 - H 9 2.17 1.63 0.053 8. BD ( 2) C 3 - C 4 / 47. RY*( 3) C 2 2.33 0.99 0.044 8. BD ( 2) C 3 - C 4 /111. RY*( 1) S 5 1.69 1.21 0.041 8. BD ( 2) C 3 - C 4 /112. RY*( 2) S 5 2.99 0.89 0.047 8. BD ( 2) C 3 - C 4 /158. BD*( 2) C 1 - C 2 29.34 0.52 0.115 9. BD ( 1) C 3 - H 8 / 45. RY*( 1) C 2 1.50 2.24 0.052 9. BD ( 1) C 3 - H 8 / 49. RY*( 5) C 2 0.58 2.60 0.035 9. BD ( 1) C 3 - H 8 / 89. RY*( 1) C 4 1.24 1.97 0.044 9. BD ( 1) C 3 - H 8 / 91. RY*( 3) C 4 0.59 1.83 0.030 9. BD ( 1) C 3 - H 8 /157. BD*( 1) C 1 - C 2 2.40 1.55 0.055 9. BD ( 1) C 3 - H 8 /161. BD*( 1) C 2 - C 3 0.95 1.52 0.034 9. BD ( 1) C 3 - H 8 /163. BD*( 1) C 3 - C 4 1.97 1.55 0.049 9. BD ( 1) C 3 - H 8 /166. BD*( 1) C 4 - S 5 5.02 1.18 0.069 10. BD ( 1) C 4 - S 5 / 23. RY*( 1) C 1 0.61 2.13 0.032 10. BD ( 1) C 4 - S 5 / 25. RY*( 3) C 1 0.75 1.99 0.034 10. BD ( 1) C 4 - S 5 / 67. RY*( 1) C 3 0.61 2.39 0.034 10. BD ( 1) C 4 - S 5 / 68. RY*( 2) C 3 2.62 2.09 0.066 10. BD ( 1) C 4 - S 5 /159. BD*( 1) C 1 - S 5 0.54 1.33 0.024 10. BD ( 1) C 4 - S 5 /160. BD*( 1) C 1 - H 6 3.81 1.54 0.068 10. BD ( 1) C 4 - S 5 /165. BD*( 1) C 3 - H 8 5.16 1.54 0.080 11. BD ( 1) C 4 - H 9 / 67. RY*( 1) C 3 2.39 2.26 0.066 11. BD ( 1) C 4 - H 9 /147. RY*( 1) H 8 0.50 1.86 0.027 11. BD ( 1) C 4 - H 9 /159. BD*( 1) C 1 - S 5 0.72 1.20 0.026 11. BD ( 1) C 4 - H 9 /161. BD*( 1) C 2 - C 3 3.19 1.54 0.063 11. BD ( 1) C 4 - H 9 /163. BD*( 1) C 3 - C 4 2.30 1.58 0.054 12. CR ( 1) C 1 / 45. RY*( 1) C 2 0.53 12.65 0.073 12. CR ( 1) C 1 / 46. RY*( 2) C 2 2.06 12.35 0.142 12. CR ( 1) C 1 /138. RY*( 2) H 6 0.63 13.05 0.081 12. CR ( 1) C 1 /157. BD*( 1) C 1 - C 2 0.95 11.97 0.096 12. CR ( 1) C 1 /159. BD*( 1) C 1 - S 5 0.75 11.59 0.084 12. CR ( 1) C 1 /161. BD*( 1) C 2 - C 3 0.60 11.93 0.076 12. CR ( 1) C 1 /162. BD*( 1) C 2 - H 7 0.60 11.81 0.075 13. CR ( 1) C 2 / 25. RY*( 3) C 1 2.14 12.20 0.144 13. CR ( 1) C 2 / 68. RY*( 2) C 3 1.35 12.30 0.115 13. CR ( 1) C 2 /157. BD*( 1) C 1 - C 2 0.66 11.92 0.080 13. CR ( 1) C 2 /160. BD*( 1) C 1 - H 6 0.84 11.76 0.089 13. CR ( 1) C 2 /165. BD*( 1) C 3 - H 8 0.57 11.76 0.074 14. CR ( 1) C 3 / 46. RY*( 2) C 2 1.35 12.30 0.115 14. CR ( 1) C 3 / 91. RY*( 3) C 4 2.14 12.20 0.144 14. CR ( 1) C 3 /162. BD*( 1) C 2 - H 7 0.57 11.76 0.074 14. CR ( 1) C 3 /163. BD*( 1) C 3 - C 4 0.66 11.92 0.080 14. CR ( 1) C 3 /167. BD*( 1) C 4 - H 9 0.84 11.76 0.089 15. CR ( 1) C 4 / 67. RY*( 1) C 3 0.53 12.65 0.073 15. CR ( 1) C 4 / 68. RY*( 2) C 3 2.06 12.35 0.142 15. CR ( 1) C 4 /153. RY*( 2) H 9 0.63 13.05 0.081 15. CR ( 1) C 4 /161. BD*( 1) C 2 - C 3 0.60 11.93 0.076 15. CR ( 1) C 4 /163. BD*( 1) C 3 - C 4 0.95 11.97 0.096 15. CR ( 1) C 4 /165. BD*( 1) C 3 - H 8 0.60 11.81 0.075 15. CR ( 1) C 4 /166. BD*( 1) C 4 - S 5 0.75 11.59 0.084 17. CR ( 2) S 5 / 23. RY*( 1) C 1 0.88 11.22 0.089 17. CR ( 2) S 5 / 25. RY*( 3) C 1 1.05 11.08 0.096 17. CR ( 2) S 5 / 89. RY*( 1) C 4 0.88 11.22 0.089 17. CR ( 2) S 5 / 91. RY*( 3) C 4 1.05 11.08 0.096 17. CR ( 2) S 5 /160. BD*( 1) C 1 - H 6 0.59 10.63 0.071 17. CR ( 2) S 5 /167. BD*( 1) C 4 - H 9 0.59 10.63 0.071 21. LP ( 1) S 5 / 23. RY*( 1) C 1 0.77 2.05 0.035 21. LP ( 1) S 5 / 25. RY*( 3) C 1 0.76 1.91 0.034 21. LP ( 1) S 5 / 89. RY*( 1) C 4 0.77 2.05 0.035 21. LP ( 1) S 5 / 91. RY*( 3) C 4 0.76 1.91 0.034 21. LP ( 1) S 5 /157. BD*( 1) C 1 - C 2 2.57 1.63 0.058 21. LP ( 1) S 5 /163. BD*( 1) C 3 - C 4 2.57 1.63 0.058 22. LP ( 2) S 5 / 27. RY*( 5) C 1 1.07 1.79 0.043 22. LP ( 2) S 5 / 93. RY*( 5) C 4 1.07 1.79 0.043 22. LP ( 2) S 5 /112. RY*( 2) S 5 1.30 0.84 0.032 22. LP ( 2) S 5 /158. BD*( 2) C 1 - C 2 41.82 0.48 0.128 22. LP ( 2) S 5 /164. BD*( 2) C 3 - C 4 41.82 0.48 0.128 158. BD*( 2) C 1 - C 2 / 24. RY*( 2) C 1 3.86 0.61 0.116 158. BD*( 2) C 1 - C 2 / 47. RY*( 3) C 2 3.53 0.46 0.098 158. BD*( 2) C 1 - C 2 / 50. RY*( 6) C 2 0.52 2.95 0.094 158. BD*( 2) C 1 - C 2 / 69. RY*( 3) C 3 0.75 0.46 0.045 158. BD*( 2) C 1 - C 2 /111. RY*( 1) S 5 0.68 0.69 0.052 158. BD*( 2) C 1 - C 2 /112. RY*( 2) S 5 0.86 0.37 0.043 164. BD*( 2) C 3 - C 4 / 47. RY*( 3) C 2 0.75 0.46 0.045 164. BD*( 2) C 3 - C 4 / 69. RY*( 3) C 3 3.53 0.46 0.098 164. BD*( 2) C 3 - C 4 / 72. RY*( 6) C 3 0.52 2.95 0.094 164. BD*( 2) C 3 - C 4 / 90. RY*( 2) C 4 3.86 0.61 0.116 164. BD*( 2) C 3 - C 4 /111. RY*( 1) S 5 0.68 0.69 0.052 164. BD*( 2) C 3 - C 4 /112. RY*( 2) S 5 0.86 0.37 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H4S) 1. BD ( 1) C 1 - C 2 1.98686 -0.95715 165(v),161(g),160(g),67(v) 162(g),68(v) 2. BD ( 2) C 1 - C 2 1.88447 -0.36352 164(v),112(v),69(v),111(v) 3. BD ( 1) C 1 - S 5 1.98374 -0.86634 162(v),167(v),46(v),91(v) 89(v),45(v),166(g) 4. BD ( 1) C 1 - H 6 1.98745 -0.74110 161(v),45(v),157(g),166(v) 142(r) 5. BD ( 1) C 2 - C 3 1.98078 -0.89832 160(v),167(v),157(g),163(g) 23(v),89(v),162(g),165(g) 25(v),91(v) 6. BD ( 1) C 2 - H 7 1.98084 -0.71239 159(v),163(v),157(g),67(v) 23(v),161(g),25(v),71(v) 7. BD ( 1) C 3 - C 4 1.98686 -0.95715 162(v),161(g),167(g),45(v) 165(g),46(v) 8. BD ( 2) C 3 - C 4 1.88447 -0.36352 158(v),112(v),47(v),111(v) 9. BD ( 1) C 3 - H 8 1.98084 -0.71239 166(v),157(v),163(g),45(v) 89(v),161(g),91(v),49(v) 10. BD ( 1) C 4 - S 5 1.98374 -0.86634 165(v),160(v),68(v),25(v) 23(v),67(v),159(g) 11. BD ( 1) C 4 - H 9 1.98745 -0.74110 161(v),67(v),163(g),159(v) 147(r) 12. CR ( 1) C 1 1.99922 -11.12959 46(v),157(g),159(g),138(v) 161(v),162(v),45(v) 13. CR ( 1) C 2 1.99917 -11.08212 25(v),68(v),160(v),157(g) 165(v) 14. CR ( 1) C 3 1.99917 -11.08212 91(v),46(v),167(v),163(g) 162(v) 15. CR ( 1) C 4 1.99922 -11.12959 68(v),163(g),166(g),153(v) 161(v),165(v),67(v) 16. CR ( 1) S 5 2.00000 -90.72711 17. CR ( 2) S 5 1.99923 -9.95693 25(v),91(v),23(v),89(v) 160(v),167(v) 18. CR ( 3) S 5 1.99996 -6.66157 19. CR ( 4) S 5 1.99985 -6.66029 20. CR ( 5) S 5 1.99986 -6.66065 21. LP ( 1) S 5 1.98827 -0.78938 157(v),163(v),23(v),89(v) 25(v),91(v) 22. LP ( 2) S 5 1.66170 -0.31756 158(v),164(v),112(g),27(v) 93(v) 23. RY*( 1) C 1 0.00452 1.25893 24. RY*( 2) C 1 0.00250 0.76644 25. RY*( 3) C 1 0.00202 1.11966 26. RY*( 4) C 1 0.00074 1.22466 27. RY*( 5) C 1 0.00071 1.46750 28. RY*( 6) C 1 0.00045 1.88160 29. RY*( 7) C 1 0.00014 2.17663 30. RY*( 8) C 1 0.00010 2.22685 31. RY*( 9) C 1 0.00007 2.28184 32. RY*( 10) C 1 0.00006 1.24098 33. RY*( 11) C 1 0.00001 2.33071 34. RY*( 12) C 1 0.00000 3.09104 35. RY*( 13) C 1 0.00000 1.25997 36. RY*( 14) C 1 0.00000 3.38735 37. RY*( 15) C 1 0.00000 22.10522 38. RY*( 16) C 1 0.00000 3.10718 39. RY*( 17) C 1 0.00000 3.08359 40. RY*( 18) C 1 0.00000 3.48678 41. RY*( 19) C 1 0.00000 2.81141 42. RY*( 20) C 1 0.00001 3.36568 43. RY*( 21) C 1 0.00000 0.66830 44. RY*( 22) C 1 0.00000 2.40227 45. RY*( 1) C 2 0.00546 1.52362 46. RY*( 2) C 2 0.00278 1.22174 47. RY*( 3) C 2 0.00140 0.62426 48. RY*( 4) C 2 0.00082 1.28145 49. RY*( 5) C 2 0.00065 1.88600 50. RY*( 6) C 2 0.00043 3.11165 51. RY*( 7) C 2 0.00025 2.07226 52. RY*( 8) C 2 0.00010 1.94916 53. RY*( 9) C 2 0.00007 1.51350 54. RY*( 10) C 2 0.00004 2.01511 55. RY*( 11) C 2 0.00000 23.01241 56. RY*( 12) C 2 0.00000 2.46282 57. RY*( 13) C 2 0.00000 0.58481 58. RY*( 14) C 2 0.00000 1.76222 59. RY*( 15) C 2 0.00000 1.80427 60. RY*( 16) C 2 0.00000 2.91234 61. RY*( 17) C 2 0.00000 2.27387 62. RY*( 18) C 2 0.00000 3.42210 63. RY*( 19) C 2 0.00000 2.00246 64. RY*( 20) C 2 0.00000 3.66854 65. RY*( 21) C 2 0.00000 3.20601 66. RY*( 22) C 2 0.00000 3.04815 67. RY*( 1) C 3 0.00546 1.52362 68. RY*( 2) C 3 0.00278 1.22174 69. RY*( 3) C 3 0.00140 0.62426 70. RY*( 4) C 3 0.00082 1.28145 71. RY*( 5) C 3 0.00065 1.88600 72. RY*( 6) C 3 0.00043 3.11165 73. RY*( 7) C 3 0.00025 2.07226 74. RY*( 8) C 3 0.00010 1.94916 75. RY*( 9) C 3 0.00007 1.51350 76. RY*( 10) C 3 0.00004 2.01511 77. RY*( 11) C 3 0.00000 23.01241 78. RY*( 12) C 3 0.00000 2.46282 79. RY*( 13) C 3 0.00000 0.58481 80. RY*( 14) C 3 0.00000 1.76222 81. RY*( 15) C 3 0.00000 1.80427 82. RY*( 16) C 3 0.00000 2.91234 83. RY*( 17) C 3 0.00000 2.27387 84. RY*( 18) C 3 0.00000 3.42210 85. RY*( 19) C 3 0.00000 2.00246 86. RY*( 20) C 3 0.00000 3.66854 87. RY*( 21) C 3 0.00000 3.20601 88. RY*( 22) C 3 0.00000 3.04815 89. RY*( 1) C 4 0.00452 1.25893 90. RY*( 2) C 4 0.00250 0.76644 91. RY*( 3) C 4 0.00202 1.11966 92. RY*( 4) C 4 0.00074 1.22466 93. RY*( 5) C 4 0.00071 1.46750 94. RY*( 6) C 4 0.00045 1.88160 95. RY*( 7) C 4 0.00014 2.17663 96. RY*( 8) C 4 0.00010 2.22685 97. RY*( 9) C 4 0.00007 2.28184 98. RY*( 10) C 4 0.00006 1.24098 99. RY*( 11) C 4 0.00001 2.33071 100. RY*( 12) C 4 0.00000 3.09104 101. RY*( 13) C 4 0.00000 1.25997 102. RY*( 14) C 4 0.00000 3.38735 103. RY*( 15) C 4 0.00000 22.10522 104. RY*( 16) C 4 0.00000 3.10718 105. RY*( 17) C 4 0.00000 3.08359 106. RY*( 18) C 4 0.00000 3.48678 107. RY*( 19) C 4 0.00000 2.81141 108. RY*( 20) C 4 0.00001 3.36568 109. RY*( 21) C 4 0.00000 0.66830 110. RY*( 22) C 4 0.00000 2.40227 111. RY*( 1) S 5 0.00806 0.84548 112. RY*( 2) S 5 0.00490 0.52683 113. RY*( 3) S 5 0.00208 0.98882 114. RY*( 4) S 5 0.00087 0.91006 115. RY*( 5) S 5 0.00076 0.61184 116. RY*( 6) S 5 0.00035 0.89735 117. RY*( 7) S 5 0.00031 1.15149 118. RY*( 8) S 5 0.00020 2.15964 119. RY*( 9) S 5 0.00003 1.88144 120. RY*( 10) S 5 0.00001 1.79548 121. RY*( 11) S 5 0.00001 1.65541 122. RY*( 12) S 5 0.00000 17.30494 123. RY*( 13) S 5 0.00000 14.42321 124. RY*( 14) S 5 0.00000 0.91591 125. RY*( 15) S 5 0.00000 0.36558 126. RY*( 16) S 5 0.00000 17.52566 127. RY*( 17) S 5 0.00000 2.42148 128. RY*( 18) S 5 0.00000 2.52958 129. RY*( 19) S 5 0.00000 0.81066 130. RY*( 20) S 5 0.00000 2.58966 131. RY*( 21) S 5 0.00000 17.69895 132. RY*( 22) S 5 0.00000 2.63736 133. RY*( 23) S 5 0.00000 185.44279 134. RY*( 24) S 5 0.00000 2.57757 135. RY*( 25) S 5 0.00000 1.21601 136. RY*( 26) S 5 0.00001 2.38190 137. RY*( 1) H 6 0.00045 1.69951 138. RY*( 2) H 6 0.00028 1.92062 139. RY*( 3) H 6 0.00022 2.11609 140. RY*( 4) H 6 0.00005 2.45492 141. RY*( 5) H 6 0.00004 2.93863 142. RY*( 1) H 7 0.00040 1.11806 143. RY*( 2) H 7 0.00019 2.39760 144. RY*( 3) H 7 0.00019 2.17592 145. RY*( 4) H 7 0.00004 2.74823 146. RY*( 5) H 7 0.00005 2.87904 147. RY*( 1) H 8 0.00040 1.11806 148. RY*( 2) H 8 0.00019 2.39760 149. RY*( 3) H 8 0.00019 2.17592 150. RY*( 4) H 8 0.00004 2.74823 151. RY*( 5) H 8 0.00005 2.87904 152. RY*( 1) H 9 0.00045 1.69951 153. RY*( 2) H 9 0.00028 1.92062 154. RY*( 3) H 9 0.00022 2.11609 155. RY*( 4) H 9 0.00005 2.45492 156. RY*( 5) H 9 0.00004 2.93863 157. BD*( 1) C 1 - C 2 0.01290 0.83893 158. BD*( 2) C 1 - C 2 0.27277 0.15947 164(v),24(g),47(g),112(v) 69(v),111(v),50(g) 159. BD*( 1) C 1 - S 5 0.01310 0.46322 160. BD*( 1) C 1 - H 6 0.01094 0.67300 161. BD*( 1) C 2 - C 3 0.01265 0.80292 162. BD*( 1) C 2 - H 7 0.01331 0.67818 163. BD*( 1) C 3 - C 4 0.01290 0.83893 164. BD*( 2) C 3 - C 4 0.27277 0.15947 158(v),90(g),69(g),112(v) 47(v),111(v),72(g) 165. BD*( 1) C 3 - H 8 0.01331 0.67818 166. BD*( 1) C 4 - S 5 0.01310 0.46322 167. BD*( 1) C 4 - H 9 0.01094 0.67300 ------------------------------- Total Lewis 43.27318 ( 98.3481%) Valence non-Lewis 0.65872 ( 1.4971%) Rydberg non-Lewis 0.06810 ( 0.1548%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-7-36-2\SP\RMP2-FC\6-311+G(2d,p)\C4H4S1\SCAN-USER-1\25-Jan -2014\0\\# rmp2/6-311+g(2d,p) pop=(nbo,full) geom=connectivity\\Thioph ene_opt\\0,1\C,0,0.,1.236033,-0.001046\C,0,0.,0.708354,-1.274587\C,0,0 .,-0.708354,-1.274587\C,0,0.,-1.236033,-0.001046\S,0,0.,0.,1.191421\H, 0,0.,2.27671,0.289978\H,0,0.,1.321629,-2.167542\H,0,0.,-1.321629,-2.16 7542\H,0,0.,-2.27671,0.289978\\Version=ES64L-G09RevD.01\State=1-A1\HF= -551.3570451\MP2=-552.0887487\RMSD=3.216e-09\PG=C02V [C2(S1),SGV(C4H4) ]\\@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 2 minutes 49.5 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 25 12:35:51 2014.