Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86837/Gau-5017.inp" -scrdir="/home/scan-user-1/run/86837/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 5018. 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 28-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6388538.cx1b/rwf ---------------------------------------------------------------------- # b3lyp/6-311g(d,p) pop=(nbo,full) geom=connectivity int=ultrafine scf =conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------- Thiophene_opt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.01222 -1.241 -0.00001 C -1.27089 -0.71355 0. C -1.27089 0.71355 0.00001 C -0.01222 1.241 -0.00001 S 1.19807 0. 0.00001 H 0.28225 -2.27884 -0.00001 H -2.16817 -1.31812 0. H -2.16817 1.31812 0.00001 H 0.28225 2.27884 -0.00002 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012221 -1.241003 -0.000007 2 6 0 -1.270888 -0.713551 0.000001 3 6 0 -1.270888 0.713551 0.000006 4 6 0 -0.012221 1.241003 -0.000010 5 16 0 1.198073 0.000000 0.000005 6 1 0 0.282246 -2.278839 -0.000010 7 1 0 -2.168174 -1.318115 0.000003 8 1 0 -2.168174 1.318115 0.000011 9 1 0 0.282246 2.278839 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364715 0.000000 3 C 2.324763 1.427102 0.000000 4 C 2.482006 2.324763 1.364715 0.000000 5 S 1.733465 2.570005 2.570005 1.733465 0.000000 6 H 1.078802 2.205074 3.371442 3.532138 2.455982 7 H 2.157332 1.081952 2.220988 3.346224 3.615114 8 H 3.346224 2.220988 1.081952 2.157332 3.615114 9 H 3.532138 3.371442 2.205074 1.078802 2.455982 6 7 8 9 6 H 0.000000 7 H 2.632024 0.000000 8 H 4.352314 2.636230 0.000000 9 H 4.557678 4.352314 2.632024 0.000000 Stoichiometry C4H4S Framework group C1[X(C4H4S)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012221 1.241003 0.000007 2 6 0 -1.270888 0.713551 -0.000001 3 6 0 -1.270888 -0.713551 -0.000006 4 6 0 -0.012221 -1.241003 0.000010 5 16 0 1.198073 0.000000 -0.000005 6 1 0 0.282246 2.278839 0.000010 7 1 0 -2.168174 1.318115 -0.000003 8 1 0 -2.168174 -1.318115 -0.000011 9 1 0 0.282246 -2.278839 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0026603 5.3688492 3.2131807 Standard basis: 6-311G(d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 122 symmetry adapted basis functions of A symmetry. 122 basis functions, 206 primitive gaussians, 127 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.0358315482 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 122 RedAO= T EigKep= 7.72D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=29268671. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -553.069687311 A.U. after 14 cycles NFock= 14 Conv=0.88D-09 -V/T= 2.0022 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87701 -10.19836 -10.19834 -10.17713 -10.17671 Alpha occ. eigenvalues -- -7.96333 -5.92613 -5.92240 -5.91957 -0.88225 Alpha occ. eigenvalues -- -0.73726 -0.72779 -0.56849 -0.55595 -0.51916 Alpha occ. eigenvalues -- -0.41866 -0.39854 -0.39073 -0.38249 -0.34779 Alpha occ. eigenvalues -- -0.25630 -0.24260 Alpha virt. eigenvalues -- -0.01819 0.02124 0.05031 0.05584 0.07611 Alpha virt. eigenvalues -- 0.08610 0.09431 0.11844 0.18139 0.19247 Alpha virt. eigenvalues -- 0.20803 0.28032 0.29821 0.30339 0.36624 Alpha virt. eigenvalues -- 0.40225 0.40343 0.40998 0.41906 0.43419 Alpha virt. eigenvalues -- 0.43644 0.50715 0.51884 0.53090 0.60188 Alpha virt. eigenvalues -- 0.62104 0.63185 0.65390 0.67196 0.71858 Alpha virt. eigenvalues -- 0.72010 0.73084 0.73779 0.79593 0.80715 Alpha virt. eigenvalues -- 0.85563 0.92599 0.93669 0.98825 0.99571 Alpha virt. eigenvalues -- 1.02227 1.07290 1.10557 1.25337 1.32907 Alpha virt. eigenvalues -- 1.34640 1.46855 1.50618 1.53203 1.53445 Alpha virt. eigenvalues -- 1.55326 1.58665 1.62404 1.63017 1.68765 Alpha virt. eigenvalues -- 1.71899 1.77661 1.80109 1.81235 1.87756 Alpha virt. eigenvalues -- 1.88378 1.89452 1.91437 2.05098 2.08312 Alpha virt. eigenvalues -- 2.09058 2.09204 2.21411 2.25390 2.36215 Alpha virt. eigenvalues -- 2.41958 2.42999 2.55398 2.60660 2.62859 Alpha virt. eigenvalues -- 2.64418 2.66729 2.67034 2.71482 2.76550 Alpha virt. eigenvalues -- 2.80241 2.93382 3.04665 3.23855 3.25601 Alpha virt. eigenvalues -- 3.28125 3.45221 3.46946 3.98783 4.02153 Alpha virt. eigenvalues -- 4.29772 7.79615 17.19077 17.35540 17.42183 Alpha virt. eigenvalues -- 23.54872 23.81040 24.13425 24.16858 188.91137 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -88.87701 -10.19836 -10.19834 -10.17713 -10.17671 1 1 C 1S 0.00000 0.39800 0.39799 -0.00614 -0.00625 2 2S 0.00000 0.32753 0.32762 -0.00478 -0.00497 3 2PX 0.00004 0.00065 0.00062 -0.00058 -0.00045 4 2PY -0.00005 -0.00022 -0.00025 -0.00030 -0.00025 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00003 0.01354 0.01291 -0.00112 -0.00051 7 3PX -0.00011 -0.00236 -0.00189 0.00283 0.00166 8 3PY 0.00015 0.00050 0.00092 0.00173 0.00101 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00008 -0.00630 -0.00591 0.00117 0.00473 11 4PX 0.00014 0.00216 0.00057 -0.00094 -0.00178 12 4PY 0.00012 0.00370 0.00195 -0.00181 -0.00253 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5D 0 0.00002 -0.00129 -0.00131 0.00063 0.00068 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00011 -0.00020 -0.00129 -0.00057 18 5D-2 0.00012 0.00170 0.00152 -0.00089 -0.00074 19 2 C 1S 0.00000 0.00614 0.00600 0.39794 0.39800 20 2S 0.00001 0.00524 0.00524 0.32759 0.32743 21 2PX 0.00001 0.00068 0.00058 -0.00013 -0.00014 22 2PY 0.00000 0.00042 0.00015 -0.00052 0.00049 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.00008 -0.00027 -0.00088 0.01330 0.01372 25 3PX -0.00007 -0.00342 -0.00312 0.00075 0.00069 26 3PY 0.00001 -0.00236 -0.00040 0.00220 -0.00130 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4S 0.00014 0.00324 0.00091 -0.00438 -0.01250 29 4PX 0.00016 0.00195 0.00150 -0.00187 -0.00663 30 4PY -0.00009 0.00008 -0.00054 0.00074 0.00432 31 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 5D 0 -0.00001 0.00061 0.00058 -0.00107 -0.00181 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 -0.00001 -0.00188 -0.00083 0.00142 -0.00047 36 5D-2 -0.00003 -0.00107 -0.00126 -0.00006 -0.00044 37 3 C 1S 0.00000 -0.00614 0.00600 0.39794 -0.39800 38 2S 0.00001 -0.00524 0.00524 0.32759 -0.32743 39 2PX 0.00001 -0.00068 0.00058 -0.00013 0.00014 40 2PY 0.00000 0.00042 -0.00015 0.00052 0.00049 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00008 0.00027 -0.00088 0.01330 -0.01372 43 3PX -0.00007 0.00342 -0.00312 0.00075 -0.00069 44 3PY -0.00001 -0.00236 0.00040 -0.00220 -0.00130 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S 0.00014 -0.00324 0.00091 -0.00438 0.01250 47 4PX 0.00016 -0.00195 0.00150 -0.00187 0.00663 48 4PY 0.00009 0.00008 0.00054 -0.00074 0.00432 49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 5D 0 -0.00001 -0.00061 0.00058 -0.00107 0.00181 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 -0.00001 0.00188 -0.00083 0.00142 0.00047 54 5D-2 0.00003 -0.00107 0.00126 0.00006 -0.00044 55 4 C 1S 0.00000 -0.39800 0.39799 -0.00614 0.00625 56 2S 0.00000 -0.32753 0.32762 -0.00478 0.00497 57 2PX 0.00004 -0.00065 0.00062 -0.00058 0.00045 58 2PY 0.00005 -0.00022 0.00025 0.00030 -0.00025 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00003 -0.01354 0.01291 -0.00112 0.00051 61 3PX -0.00011 0.00236 -0.00189 0.00283 -0.00166 62 3PY -0.00015 0.00050 -0.00092 -0.00173 0.00101 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00008 0.00630 -0.00591 0.00117 -0.00473 65 4PX 0.00014 -0.00216 0.00057 -0.00094 0.00178 66 4PY -0.00012 0.00370 -0.00195 0.00181 -0.00253 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5D 0 0.00002 0.00129 -0.00131 0.00063 -0.00068 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 0.00000 -0.00011 -0.00020 -0.00129 0.00057 72 5D-2 -0.00012 0.00170 -0.00152 0.00089 -0.00074 73 5 S 1S 0.41089 0.00000 0.00000 0.00000 0.00000 74 2S 0.65437 0.00000 0.00000 0.00002 0.00000 75 3S 0.01531 0.00000 -0.00005 -0.00014 0.00000 76 4S -0.00447 0.00000 0.00008 0.00033 0.00000 77 5S 0.00158 0.00000 -0.00005 -0.00077 0.00000 78 6S -0.00082 0.00000 0.00319 0.00001 0.00000 79 7PX -0.00010 0.00000 -0.00001 0.00000 0.00000 80 7PY 0.00000 0.00001 0.00000 0.00000 0.00000 81 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 8PX 0.00003 0.00000 0.00008 -0.00002 0.00000 83 8PY 0.00000 -0.00014 0.00000 0.00000 -0.00001 84 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 9PX 0.00000 0.00000 -0.00032 0.00001 0.00000 86 9PY 0.00000 0.00060 0.00000 0.00000 0.00012 87 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 10PX -0.00015 0.00000 -0.00045 0.00047 0.00000 89 10PY 0.00000 -0.00011 0.00000 0.00000 -0.00068 90 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11PX 0.00022 0.00000 -0.00131 -0.00039 0.00000 92 11PY 0.00000 0.00012 0.00000 0.00000 0.00047 93 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 12D 0 -0.00004 0.00000 0.00012 0.00003 0.00000 95 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 96 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 97 12D+2 0.00001 0.00000 0.00001 0.00009 0.00000 98 12D-2 0.00000 -0.00007 0.00000 0.00000 0.00022 99 6 H 1S 0.00000 0.00015 -0.00003 -0.00022 -0.00007 100 2S -0.00018 -0.00396 -0.00332 -0.00039 0.00004 101 3S 0.00000 0.00033 0.00117 0.00098 0.00056 102 4PX 0.00000 0.00032 0.00046 0.00027 0.00018 103 4PY 0.00006 0.00197 0.00196 0.00046 0.00016 104 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 7 H 1S -0.00002 -0.00004 -0.00025 0.00010 0.00030 106 2S 0.00003 -0.00047 -0.00056 -0.00357 -0.00388 107 3S 0.00007 0.00053 0.00083 0.00105 -0.00053 108 4PX -0.00001 -0.00035 -0.00054 -0.00161 -0.00137 109 4PY 0.00001 0.00006 0.00026 0.00120 0.00085 110 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 8 H 1S -0.00002 0.00004 -0.00025 0.00010 -0.00030 112 2S 0.00003 0.00047 -0.00056 -0.00357 0.00388 113 3S 0.00007 -0.00053 0.00083 0.00105 0.00053 114 4PX -0.00001 0.00035 -0.00054 -0.00161 0.00137 115 4PY -0.00001 0.00006 -0.00026 -0.00120 0.00085 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 9 H 1S 0.00000 -0.00015 -0.00003 -0.00022 0.00007 118 2S -0.00018 0.00396 -0.00332 -0.00039 -0.00004 119 3S 0.00000 -0.00033 0.00117 0.00098 -0.00056 120 4PX 0.00000 -0.00032 0.00046 0.00027 -0.00018 121 4PY -0.00006 0.00197 -0.00196 -0.00046 0.00016 122 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.96333 -5.92613 -5.92240 -5.91957 -0.88225 1 1 C 1S -0.00004 -0.00006 0.00006 0.00000 -0.05417 2 2S 0.00008 -0.00015 0.00010 0.00000 -0.08396 3 2PX 0.00047 0.00024 -0.00019 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3S -0.00133 -0.00385 0.00000 -0.00003 0.00000 120 4PX -0.00005 0.00006 0.00000 0.00000 0.00000 121 4PY 0.00005 -0.00001 0.00000 0.00000 0.00000 122 4PZ 0.00000 0.00000 0.00006 0.00000 0.00000 96 97 98 99 100 96 12D-1 0.00612 97 12D+2 0.00000 0.00324 98 12D-2 0.00000 0.00000 0.01168 99 6 H 1S 0.00000 0.00001 0.00000 0.08146 100 2S 0.00000 0.00021 -0.00014 0.07633 0.14407 101 3S 0.00000 0.00012 -0.00023 0.01414 0.04050 102 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4PY 0.00000 0.00001 0.00001 0.00000 0.00000 104 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 0.00000 0.00000 -0.00001 -0.00024 107 3S 0.00000 0.00000 0.00000 -0.00020 -0.00090 108 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001 109 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 0.00000 0.00000 -0.00003 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 9 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 118 2S 0.00000 0.00021 -0.00014 0.00000 0.00000 119 3S 0.00000 0.00012 -0.00023 0.00000 -0.00003 120 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4PY 0.00000 0.00001 0.00001 0.00000 0.00000 122 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 3S 0.02291 102 4PX 0.00000 0.00036 103 4PY 0.00000 0.00000 0.00137 104 4PZ 0.00000 0.00000 0.00000 0.00053 105 7 H 1S -0.00033 0.00000 0.00000 0.00000 0.08131 106 2S -0.00163 -0.00001 0.00000 0.00000 0.07968 107 3S -0.00209 -0.00006 0.00001 0.00000 0.01616 108 4PX -0.00006 0.00000 0.00000 0.00000 0.00000 109 4PY -0.00001 0.00000 0.00000 0.00000 0.00000 110 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00003 0.00000 0.00000 0.00000 -0.00001 113 3S -0.00014 0.00000 0.00000 0.00000 -0.00021 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S -0.00003 0.00000 0.00000 0.00000 0.00000 119 3S -0.00015 0.00000 0.00000 0.00000 0.00000 120 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.15772 107 3S 0.04909 0.02804 108 4PX 0.00000 0.00000 0.00102 109 4PY 0.00000 0.00000 0.00000 0.00065 110 4PZ 0.00000 0.00000 0.00000 0.00000 0.00053 111 8 H 1S -0.00001 -0.00021 0.00000 0.00000 0.00000 112 2S -0.00019 -0.00088 0.00000 -0.00001 0.00000 113 3S -0.00088 -0.00117 0.00000 -0.00007 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY -0.00001 -0.00007 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 119 3S -0.00003 -0.00014 0.00000 0.00000 0.00000 120 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 8 H 1S 0.08131 112 2S 0.07968 0.15772 113 3S 0.01616 0.04909 0.02804 114 4PX 0.00000 0.00000 0.00000 0.00102 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00065 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 9 H 1S 0.00000 -0.00001 -0.00020 0.00000 0.00000 118 2S -0.00001 -0.00024 -0.00090 -0.00001 0.00000 119 3S -0.00033 -0.00163 -0.00209 -0.00006 -0.00001 120 4PX 0.00000 -0.00001 -0.00006 0.00000 0.00000 121 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 122 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4PZ 0.00053 117 9 H 1S 0.00000 0.08146 118 2S 0.00000 0.07633 0.14407 119 3S 0.00000 0.01414 0.04050 0.02291 120 4PX 0.00000 0.00000 0.00000 0.00000 0.00036 121 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 121 4PY 0.00137 122 4PZ 0.00000 0.00053 Gross orbital populations: 1 1 1 C 1S 1.10336 2 2S 0.88539 3 2PX 0.22184 4 2PY 0.22002 5 2PZ 0.19309 6 3S 0.77605 7 3PX 0.50805 8 3PY 0.51316 9 3PZ 0.45861 10 4S 0.46147 11 4PX 0.19770 12 4PY 0.23270 13 4PZ 0.46151 14 5D 0 0.00447 15 5D+1 0.01105 16 5D-1 0.00455 17 5D+2 0.01302 18 5D-2 0.02294 19 2 C 1S 1.10325 20 2S 0.88543 21 2PX 0.23741 22 2PY 0.23123 23 2PZ 0.18312 24 3S 0.76797 25 3PX 0.51380 26 3PY 0.51888 27 3PZ 0.43808 28 4S 0.40441 29 4PX 0.17213 30 4PY 0.17821 31 4PZ 0.38924 32 5D 0 0.00410 33 5D+1 0.00726 34 5D-1 0.00906 35 5D+2 0.01911 36 5D-2 0.01989 37 3 C 1S 1.10325 38 2S 0.88543 39 2PX 0.23741 40 2PY 0.23123 41 2PZ 0.18312 42 3S 0.76797 43 3PX 0.51380 44 3PY 0.51888 45 3PZ 0.43808 46 4S 0.40441 47 4PX 0.17213 48 4PY 0.17821 49 4PZ 0.38924 50 5D 0 0.00410 51 5D+1 0.00726 52 5D-1 0.00906 53 5D+2 0.01911 54 5D-2 0.01989 55 4 C 1S 1.10336 56 2S 0.88539 57 2PX 0.22184 58 2PY 0.22002 59 2PZ 0.19309 60 3S 0.77605 61 3PX 0.50805 62 3PY 0.51316 63 3PZ 0.45861 64 4S 0.46147 65 4PX 0.19770 66 4PY 0.23270 67 4PZ 0.46151 68 5D 0 0.00447 69 5D+1 0.01105 70 5D-1 0.00455 71 5D+2 0.01302 72 5D-2 0.02294 73 5 S 1S 0.77456 74 2S 1.19211 75 3S 0.92866 76 4S 1.06012 77 5S 1.12606 78 6S 0.77135 79 7PX 0.62242 80 7PY 0.61620 81 7PZ 0.62531 82 8PX 1.33766 83 8PY 1.34061 84 8PZ 1.33668 85 9PX 0.37504 86 9PY 0.31208 87 9PZ 0.38380 88 10PX 0.80508 89 10PY 0.61835 90 10PZ 1.00323 91 11PX 0.11029 92 11PY 0.02174 93 11PZ 0.28677 94 12D 0 0.01011 95 12D+1 0.00808 96 12D-1 0.01801 97 12D+2 0.01168 98 12D-2 0.04088 99 6 H 1S 0.27557 100 2S 0.46660 101 3S 0.09284 102 4PX 0.00484 103 4PY 0.01510 104 4PZ 0.00692 105 7 H 1S 0.27622 106 2S 0.48565 107 3S 0.11038 108 4PX 0.01154 109 4PY 0.00777 110 4PZ 0.00658 111 8 H 1S 0.27622 112 2S 0.48565 113 3S 0.11038 114 4PX 0.01154 115 4PY 0.00777 116 4PZ 0.00658 117 9 H 1S 0.27557 118 2S 0.46660 119 3S 0.09284 120 4PX 0.00484 121 4PY 0.01510 122 4PZ 0.00692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.229102 0.552143 -0.094135 -0.093903 0.326504 0.399963 2 C 0.552143 4.829239 0.537499 -0.094135 -0.104990 -0.016530 3 C -0.094135 0.537499 4.829239 0.552143 -0.104990 0.005781 4 C -0.093903 -0.094135 0.552143 5.229102 0.326504 0.003484 5 S 0.326504 -0.104990 -0.104990 0.326504 15.350690 -0.037507 6 H 0.399963 -0.016530 0.005781 0.003484 -0.037507 0.512652 7 H -0.043208 0.414427 -0.040856 0.009033 0.009079 -0.005546 8 H 0.009033 -0.040856 0.414427 -0.043208 0.009079 -0.000217 9 H 0.003484 0.005781 -0.016530 0.399963 -0.037507 -0.000215 7 8 9 1 C -0.043208 0.009033 0.003484 2 C 0.414427 -0.040856 0.005781 3 C -0.040856 0.414427 -0.016530 4 C 0.009033 -0.043208 0.399963 5 S 0.009079 0.009079 -0.037507 6 H -0.005546 -0.000217 -0.000215 7 H 0.559133 -0.003704 -0.000217 8 H -0.003704 0.559133 -0.005546 9 H -0.000217 -0.005546 0.512652 Mulliken charges: 1 1 C -0.288983 2 C -0.082579 3 C -0.082579 4 C -0.288983 5 S 0.263137 6 H 0.138134 7 H 0.101859 8 H 0.101859 9 H 0.138134 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.150849 2 C 0.019280 3 C 0.019280 4 C -0.150849 5 S 0.263137 Electronic spatial extent (au): = 402.1474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5580 Y= 0.0000 Z= 0.0000 Tot= 0.5580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8206 YY= -31.6116 ZZ= -40.4379 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8028 YY= 4.0117 ZZ= -4.8145 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7590 YYY= 0.0000 ZZZ= -0.0001 XYY= 1.9580 XXY= 0.0000 XXZ= -0.0001 XZZ= 1.6438 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -280.0522 YYYY= -197.2070 ZZZZ= -50.6319 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6770 XXZZ= -62.1678 YYZZ= -51.4993 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.020358315482D+02 E-N=-1.710245828065D+03 KE= 5.518494464998D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -88.877006 121.052980 2 O -10.198360 15.955812 3 O -10.198345 15.956780 4 O -10.177134 15.953241 5 O -10.176711 15.954735 6 O -7.963328 18.422430 7 O -5.926126 17.573894 8 O -5.922399 17.583111 9 O -5.919570 17.594372 10 O -0.882250 1.721489 11 O -0.737263 2.039520 12 O -0.727787 1.641573 13 O -0.568490 1.616915 14 O -0.555947 1.449228 15 O -0.519159 1.165437 16 O -0.418664 1.337332 17 O -0.398539 1.447051 18 O -0.390727 1.599190 19 O -0.382494 1.155163 20 O -0.347788 1.944186 21 O -0.256299 1.592330 22 O -0.242595 1.167954 23 V -0.018185 1.522691 24 V 0.021239 1.317138 25 V 0.050313 0.600045 26 V 0.055836 1.389002 27 V 0.076106 1.292892 28 V 0.086098 0.655914 29 V 0.094312 0.625061 30 V 0.118436 0.887553 31 V 0.181391 0.902060 32 V 0.192471 1.244928 33 V 0.208035 1.195568 34 V 0.280324 1.330030 35 V 0.298206 1.462629 36 V 0.303393 1.520094 37 V 0.366237 1.711710 38 V 0.402247 1.600399 39 V 0.403435 1.581609 40 V 0.409982 1.726822 41 V 0.419059 1.320105 42 V 0.434193 1.639724 43 V 0.436442 1.359582 44 V 0.507147 1.409901 45 V 0.518839 1.585279 46 V 0.530903 1.728431 47 V 0.601883 2.097899 48 V 0.621042 1.907184 49 V 0.631849 1.836445 50 V 0.653904 1.908566 51 V 0.671962 2.427443 52 V 0.718577 2.053991 53 V 0.720102 2.190467 54 V 0.730841 2.049334 55 V 0.737786 1.972996 56 V 0.795926 2.439654 57 V 0.807146 1.735051 58 V 0.855633 2.090586 59 V 0.925988 2.567654 60 V 0.936687 3.052807 61 V 0.988251 1.917299 62 V 0.995709 2.393836 63 V 1.022269 2.254847 64 V 1.072898 2.020011 65 V 1.105567 1.979554 66 V 1.253373 2.430672 67 V 1.329066 3.171087 68 V 1.346401 2.350801 69 V 1.468545 2.671551 70 V 1.506179 3.046860 71 V 1.532029 2.542013 72 V 1.534451 3.031335 73 V 1.553264 2.460628 74 V 1.586646 4.851234 75 V 1.624040 3.603784 76 V 1.630170 3.651133 77 V 1.687649 2.738687 78 V 1.718986 2.584613 79 V 1.776614 3.067039 80 V 1.801087 2.695281 81 V 1.812352 3.173451 82 V 1.877558 3.402559 83 V 1.883777 4.317293 84 V 1.894518 3.838291 85 V 1.914366 3.904275 86 V 2.050984 2.959822 87 V 2.083123 3.204490 88 V 2.090576 3.532309 89 V 2.092036 3.828183 90 V 2.214111 4.434247 91 V 2.253899 3.355665 92 V 2.362154 3.752207 93 V 2.419583 4.350881 94 V 2.429994 4.808017 95 V 2.553984 3.939713 96 V 2.606605 6.228630 97 V 2.628594 3.911383 98 V 2.644176 4.135242 99 V 2.667287 4.063379 100 V 2.670337 6.140903 101 V 2.714825 4.432837 102 V 2.765496 5.050860 103 V 2.802409 6.274470 104 V 2.933820 6.280232 105 V 3.046653 6.962286 106 V 3.238549 5.541553 107 V 3.256013 6.827348 108 V 3.281247 7.145880 109 V 3.452213 6.761845 110 V 3.469455 6.727233 111 V 3.987829 6.760054 112 V 4.021525 6.802872 113 V 4.297720 7.275522 114 V 7.796151 30.506810 115 V 17.190773 55.542308 116 V 17.355403 55.668669 117 V 17.421827 55.715636 118 V 23.548721 60.225836 119 V 23.810401 60.319901 120 V 24.134247 60.450266 121 V 24.168576 60.417762 122 V 188.911375 486.940646 Total kinetic energy from orbitals= 5.518494464998D+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: 45302 in NPA, 60009 in NBO (1703935523 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99907 -10.07645 2 C 1 S Val( 2S) 1.03811 -0.25330 3 C 1 S Ryd( 3S) 0.00169 0.74420 4 C 1 S Ryd( 4S) 0.00001 23.40494 5 C 1 px Val( 2p) 1.04532 -0.11403 6 C 1 px Ryd( 3p) 0.00496 0.60806 7 C 1 px Ryd( 4p) 0.00031 3.06575 8 C 1 py Val( 2p) 1.13639 -0.09447 9 C 1 py Ryd( 3p) 0.00490 0.93082 10 C 1 py Ryd( 4p) 0.00017 3.09741 11 C 1 pz Val( 2p) 1.14075 -0.14630 12 C 1 pz Ryd( 3p) 0.00263 0.52745 13 C 1 pz Ryd( 4p) 0.00002 2.61876 14 C 1 dxy Ryd( 3d) 0.00191 2.23568 15 C 1 dxz Ryd( 3d) 0.00071 1.57104 16 C 1 dyz Ryd( 3d) 0.00081 1.52452 17 C 1 dx2y2 Ryd( 3d) 0.00078 2.26901 18 C 1 dz2 Ryd( 3d) 0.00100 1.89644 19 C 2 S Cor( 1S) 1.99908 -10.03476 20 C 2 S Val( 2S) 0.95602 -0.15865 21 C 2 S Ryd( 3S) 0.00219 0.76195 22 C 2 S Ryd( 4S) 0.00001 23.35318 23 C 2 px Val( 2p) 1.15413 -0.06840 24 C 2 px Ryd( 3p) 0.00542 1.01075 25 C 2 px Ryd( 4p) 0.00014 3.03591 26 C 2 py Val( 2p) 1.08735 -0.05490 27 C 2 py Ryd( 3p) 0.00472 0.87647 28 C 2 py Ryd( 4p) 0.00012 3.00493 29 C 2 pz Val( 2p) 1.03908 -0.11023 30 C 2 pz Ryd( 3p) 0.00106 0.56012 31 C 2 pz Ryd( 4p) 0.00002 2.61473 32 C 2 dxy Ryd( 3d) 0.00082 2.46025 33 C 2 dxz Ryd( 3d) 0.00058 1.64984 34 C 2 dyz Ryd( 3d) 0.00054 1.62898 35 C 2 dx2y2 Ryd( 3d) 0.00067 2.56110 36 C 2 dz2 Ryd( 3d) 0.00042 2.03974 37 C 3 S Cor( 1S) 1.99908 -10.03476 38 C 3 S Val( 2S) 0.95602 -0.15865 39 C 3 S Ryd( 3S) 0.00219 0.76195 40 C 3 S Ryd( 4S) 0.00001 23.35318 41 C 3 px Val( 2p) 1.15413 -0.06840 42 C 3 px Ryd( 3p) 0.00542 1.01075 43 C 3 px Ryd( 4p) 0.00014 3.03591 44 C 3 py Val( 2p) 1.08735 -0.05490 45 C 3 py Ryd( 3p) 0.00472 0.87647 46 C 3 py Ryd( 4p) 0.00012 3.00493 47 C 3 pz Val( 2p) 1.03908 -0.11023 48 C 3 pz Ryd( 3p) 0.00106 0.56012 49 C 3 pz Ryd( 4p) 0.00002 2.61473 50 C 3 dxy Ryd( 3d) 0.00082 2.46025 51 C 3 dxz Ryd( 3d) 0.00058 1.64984 52 C 3 dyz Ryd( 3d) 0.00054 1.62898 53 C 3 dx2y2 Ryd( 3d) 0.00067 2.56110 54 C 3 dz2 Ryd( 3d) 0.00042 2.03974 55 C 4 S Cor( 1S) 1.99907 -10.07645 56 C 4 S Val( 2S) 1.03811 -0.25330 57 C 4 S Ryd( 3S) 0.00169 0.74420 58 C 4 S Ryd( 4S) 0.00001 23.40494 59 C 4 px Val( 2p) 1.04532 -0.11403 60 C 4 px Ryd( 3p) 0.00496 0.60806 61 C 4 px Ryd( 4p) 0.00031 3.06575 62 C 4 py Val( 2p) 1.13639 -0.09447 63 C 4 py Ryd( 3p) 0.00490 0.93082 64 C 4 py Ryd( 4p) 0.00017 3.09741 65 C 4 pz Val( 2p) 1.14075 -0.14630 66 C 4 pz Ryd( 3p) 0.00263 0.52745 67 C 4 pz Ryd( 4p) 0.00002 2.61876 68 C 4 dxy Ryd( 3d) 0.00191 2.23568 69 C 4 dxz Ryd( 3d) 0.00071 1.57104 70 C 4 dyz Ryd( 3d) 0.00081 1.52452 71 C 4 dx2y2 Ryd( 3d) 0.00078 2.26901 72 C 4 dz2 Ryd( 3d) 0.00100 1.89644 73 S 5 S Cor( 1S) 2.00000 -87.73744 74 S 5 S Cor( 2S) 1.99928 -8.83280 75 S 5 S Val( 3S) 1.61655 -0.71492 76 S 5 S Ryd( 4S) 0.00673 0.86512 77 S 5 S Ryd( 5S) 0.00001 14.02503 78 S 5 S Ryd( 6S) 0.00000 182.38278 79 S 5 px Cor( 2p) 1.99987 -5.91507 80 S 5 px Val( 3p) 1.39452 -0.21667 81 S 5 px Ryd( 4p) 0.00191 0.37061 82 S 5 px Ryd( 5p) 0.00030 2.29833 83 S 5 px Ryd( 6p) 0.00000 16.40481 84 S 5 py Cor( 2p) 1.99987 -5.91811 85 S 5 py Val( 3p) 0.93777 -0.17531 86 S 5 py Ryd( 4p) 0.00731 0.51421 87 S 5 py Ryd( 5p) 0.00011 2.11764 88 S 5 py Ryd( 6p) 0.00000 16.51580 89 S 5 pz Cor( 2p) 1.99996 -5.91429 90 S 5 pz Val( 3p) 1.61206 -0.24397 91 S 5 pz Ryd( 4p) 0.00611 0.30069 92 S 5 pz Ryd( 5p) 0.00005 2.11266 93 S 5 pz Ryd( 6p) 0.00000 16.51246 94 S 5 dxy Ryd( 3d) 0.00883 1.38075 95 S 5 dxz Ryd( 3d) 0.00296 0.85124 96 S 5 dyz Ryd( 3d) 0.00570 0.84300 97 S 5 dx2y2 Ryd( 3d) 0.00246 1.05424 98 S 5 dz2 Ryd( 3d) 0.00285 1.14771 99 H 6 S Val( 1S) 0.77801 0.05900 100 H 6 S Ryd( 2S) 0.00053 0.33869 101 H 6 S Ryd( 3S) 0.00026 2.05146 102 H 6 px Ryd( 2p) 0.00008 1.90737 103 H 6 py Ryd( 2p) 0.00047 2.60003 104 H 6 pz Ryd( 2p) 0.00015 1.56545 105 H 7 S Val( 1S) 0.78401 0.05776 106 H 7 S Ryd( 2S) 0.00093 0.36268 107 H 7 S Ryd( 3S) 0.00016 2.06001 108 H 7 px Ryd( 2p) 0.00037 2.44638 109 H 7 py Ryd( 2p) 0.00026 2.15351 110 H 7 pz Ryd( 2p) 0.00022 1.58649 111 H 8 S Val( 1S) 0.78401 0.05776 112 H 8 S Ryd( 2S) 0.00093 0.36268 113 H 8 S Ryd( 3S) 0.00016 2.06001 114 H 8 px Ryd( 2p) 0.00037 2.44638 115 H 8 py Ryd( 2p) 0.00026 2.15351 116 H 8 pz Ryd( 2p) 0.00022 1.58649 117 H 9 S Val( 1S) 0.77801 0.05900 118 H 9 S Ryd( 2S) 0.00053 0.33869 119 H 9 S Ryd( 3S) 0.00026 2.05146 120 H 9 px Ryd( 2p) 0.00008 1.90737 121 H 9 py Ryd( 2p) 0.00047 2.60003 122 H 9 pz Ryd( 2p) 0.00015 1.56545 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.37956 1.99907 4.36058 0.01991 6.37956 C 2 -0.25238 1.99908 4.23658 0.01672 6.25238 C 3 -0.25238 1.99908 4.23658 0.01672 6.25238 C 4 -0.37956 1.99907 4.36058 0.01991 6.37956 S 5 0.39479 9.99897 5.56091 0.04533 15.60521 H 6 0.22048 0.00000 0.77801 0.00150 0.77952 H 7 0.21405 0.00000 0.78401 0.00193 0.78595 H 8 0.21405 0.00000 0.78401 0.00193 0.78595 H 9 0.22048 0.00000 0.77801 0.00150 0.77952 ======================================================================= * Total * 0.00000 17.99526 25.87928 0.12546 44.00000 Natural Population -------------------------------------------------------- Core 17.99526 ( 99.9737% of 18) Valence 25.87928 ( 99.5357% of 26) Natural Minimal Basis 43.87454 ( 99.7149% of 44) Natural Rydberg Basis 0.12546 ( 0.2851% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.32)3p( 0.01)3d( 0.01) C 2 [core]2S( 0.96)2p( 3.28)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.28)3p( 0.01) C 4 [core]2S( 1.04)2p( 3.32)3p( 0.01)3d( 0.01) S 5 [core]3S( 1.62)3p( 3.94)4S( 0.01)3d( 0.02)4p( 0.02) H 6 1S( 0.78) H 7 1S( 0.78) H 8 1S( 0.78) 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 41.90318 2.09682 9 10 0 3 2 2 0.64 2(2) 1.90 41.90318 2.09682 9 10 0 3 2 2 0.64 3(1) 1.80 43.19013 0.80987 9 11 0 2 1 2 0.26 4(2) 1.80 43.19013 0.80987 9 11 0 2 1 2 0.26 5(1) 1.70 43.19013 0.80987 9 11 0 2 1 2 0.26 6(2) 1.70 43.19013 0.80987 9 11 0 2 1 2 0.26 7(1) 1.60 43.19013 0.80987 9 11 0 2 0 2 0.26 8(2) 1.60 43.19013 0.80987 9 11 0 2 0 2 0.26 9(1) 1.50 43.19013 0.80987 9 11 0 2 0 2 0.26 10(2) 1.50 42.13667 1.86333 9 10 0 3 1 2 0.64 11(3) 1.50 43.19013 0.80987 9 11 0 2 0 2 0.26 12(1) 1.80 43.19013 0.80987 9 11 0 2 1 2 0.26 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 17.99527 ( 99.974% of 18) Valence Lewis 25.19486 ( 96.903% of 26) ================== ============================ Total Lewis 43.19013 ( 98.159% of 44) ----------------------------------------------------- Valence non-Lewis 0.74801 ( 1.700% of 44) Rydberg non-Lewis 0.06185 ( 0.141% of 44) ================== ============================ Total non-Lewis 0.80987 ( 1.841% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98514) BD ( 1) C 1 - C 2 ( 49.94%) 0.7067* C 1 s( 41.03%)p 1.44( 58.93%)d 0.00( 0.04%) 0.0002 0.6403 0.0170 0.0008 -0.7186 -0.0347 -0.0080 -0.2656 0.0320 0.0015 0.0000 0.0000 0.0000 0.0116 0.0000 0.0000 0.0079 -0.0153 ( 50.06%) 0.7076* C 2 s( 35.87%)p 1.79( 64.08%)d 0.00( 0.04%) 0.0000 0.5983 0.0268 -0.0004 0.7134 -0.0037 -0.0012 0.3608 -0.0410 0.0005 0.0000 0.0000 0.0000 0.0107 0.0000 0.0000 0.0136 -0.0121 2. (1.88244) BD ( 2) C 1 - C 2 ( 53.22%) 0.7295* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0090 0.0016 0.0000 -0.0108 -0.0234 0.0000 0.0000 ( 46.78%) 0.6839* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0083 0.0000 0.0000 0.0253 0.0017 0.0000 0.0000 3. (1.98200) BD ( 1) C 1 - S 5 ( 50.38%) 0.7098* C 1 s( 25.34%)p 2.94( 74.45%)d 0.01( 0.21%) 0.0000 0.5033 -0.0086 -0.0004 0.6542 0.0453 -0.0101 -0.5599 0.0279 0.0095 0.0000 0.0000 0.0000 -0.0385 0.0000 0.0000 -0.0010 -0.0250 ( 49.62%) 0.7044* S 5 s( 19.75%)p 4.03( 79.69%)d 0.03( 0.56%) 0.0000 0.0001 0.4416 0.0496 0.0001 0.0000 0.0000 -0.5489 -0.0007 0.0054 0.0002 0.0000 0.7013 0.0617 0.0037 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0664 0.0000 0.0000 -0.0002 -0.0342 4. (1.98465) BD ( 1) C 1 - H 6 ( 61.21%) 0.7824* C 1 s( 33.47%)p 1.99( 66.49%)d 0.00( 0.04%) -0.0003 0.5785 -0.0061 -0.0005 0.2259 -0.0022 -0.0001 0.7835 -0.0039 0.0052 0.0000 0.0000 0.0000 0.0101 0.0000 0.0000 -0.0137 -0.0092 ( 38.79%) 0.6228* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0011 0.0011 -0.0061 -0.0211 0.0000 5. (1.97552) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 34.04%)p 1.94( 65.92%)d 0.00( 0.05%) 0.0001 0.5834 0.0040 0.0008 -0.0808 0.0436 -0.0006 -0.8066 0.0065 0.0023 0.0000 0.0000 0.0000 -0.0029 0.0000 0.0000 -0.0168 -0.0129 ( 50.00%) 0.7071* C 3 s( 34.04%)p 1.94( 65.92%)d 0.00( 0.05%) 0.0001 0.5834 0.0040 0.0008 -0.0808 0.0436 -0.0006 0.8066 -0.0065 -0.0023 0.0000 0.0000 0.0000 0.0029 0.0000 0.0000 -0.0168 -0.0129 6. (1.97433) BD ( 1) C 2 - H 7 ( 60.78%) 0.7796* C 2 s( 30.13%)p 2.32( 69.83%)d 0.00( 0.04%) 0.0004 -0.5483 0.0251 0.0004 0.6939 0.0132 0.0023 -0.4654 -0.0090 -0.0014 0.0000 0.0000 0.0000 0.0170 0.0000 0.0000 -0.0068 0.0090 ( 39.22%) 0.6263* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0011 -0.0179 0.0134 0.0000 7. (1.98514) BD ( 1) C 3 - C 4 ( 50.06%) 0.7076* C 3 s( 35.87%)p 1.79( 64.08%)d 0.00( 0.04%) 0.0000 0.5983 0.0268 -0.0004 0.7134 -0.0037 -0.0012 -0.3608 0.0410 -0.0005 0.0000 0.0000 0.0000 -0.0107 0.0000 0.0000 0.0136 -0.0121 ( 49.94%) 0.7067* C 4 s( 41.03%)p 1.44( 58.93%)d 0.00( 0.04%) 0.0002 0.6403 0.0170 0.0008 -0.7186 -0.0347 -0.0080 0.2656 -0.0320 -0.0015 0.0000 0.0000 0.0000 -0.0116 0.0000 0.0000 0.0079 -0.0153 8. (1.88244) BD ( 2) C 3 - C 4 ( 46.78%) 0.6839* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0083 0.0000 0.0000 0.0253 -0.0017 0.0000 0.0000 ( 53.22%) 0.7295* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0090 0.0016 0.0000 -0.0108 0.0234 0.0000 0.0000 9. (1.97433) BD ( 1) C 3 - H 8 ( 60.78%) 0.7796* C 3 s( 30.13%)p 2.32( 69.83%)d 0.00( 0.04%) 0.0004 -0.5483 0.0251 0.0004 0.6939 0.0132 0.0023 0.4654 0.0090 0.0014 0.0000 0.0000 0.0000 -0.0170 0.0000 0.0000 -0.0068 0.0090 ( 39.22%) 0.6263* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0011 -0.0179 -0.0134 0.0000 10. (1.98200) BD ( 1) C 4 - S 5 ( 50.38%) 0.7098* C 4 s( 25.34%)p 2.94( 74.45%)d 0.01( 0.21%) 0.0000 0.5033 -0.0086 -0.0004 0.6542 0.0453 -0.0101 0.5599 -0.0279 -0.0095 0.0000 0.0000 0.0000 0.0385 0.0000 0.0000 -0.0010 -0.0250 ( 49.62%) 0.7044* S 5 s( 19.75%)p 4.03( 79.69%)d 0.03( 0.56%) 0.0000 0.0001 0.4416 0.0496 0.0001 0.0000 0.0000 -0.5489 -0.0007 0.0054 0.0002 0.0000 -0.7013 -0.0617 -0.0037 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0664 0.0000 0.0000 -0.0002 -0.0342 11. (1.98465) BD ( 1) C 4 - H 9 ( 61.21%) 0.7824* C 4 s( 33.47%)p 1.99( 66.49%)d 0.00( 0.04%) 0.0003 -0.5785 0.0061 0.0005 -0.2259 0.0022 0.0001 0.7835 -0.0039 0.0052 0.0000 0.0000 0.0000 0.0101 0.0000 0.0000 0.0137 0.0092 ( 38.79%) 0.6228* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0011 -0.0011 0.0061 -0.0211 0.0000 12. (1.99907) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 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 13. (1.99908) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99908) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99907) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 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 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 17. (1.99928) 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 0.0003 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 18. (1.99987) CR ( 3) S 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -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 0.0000 0.0000 19. (1.99987) 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 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 20. (1.99996) CR ( 5) 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 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 21. (1.98530) LP ( 1) S 5 s( 60.98%)p 0.64( 39.00%)d 0.00( 0.02%) 0.0000 -0.0003 0.7804 -0.0288 -0.0001 0.0000 0.0001 0.6244 -0.0058 -0.0067 -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 -0.0069 0.0130 22. (1.61694) LP ( 2) S 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 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 0.9985 -0.0464 0.0052 0.0004 0.0000 -0.0290 0.0000 0.0000 0.0000 23. (0.00469) RY*( 1) C 1 s( 15.94%)p 4.49( 71.63%)d 0.78( 12.44%) 0.0000 0.0248 0.3984 0.0019 -0.0054 0.1963 0.0731 -0.0255 -0.8177 0.0553 0.0000 0.0000 0.0000 0.1788 0.0000 0.0000 -0.3020 -0.0344 24. (0.00285) RY*( 2) C 1 s( 0.00%)p 1.00( 77.54%)d 0.29( 22.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 0.8791 -0.0508 0.0000 -0.4704 -0.0571 0.0000 0.0000 25. (0.00204) RY*( 3) C 1 s( 5.54%)p16.73( 92.66%)d 0.33( 1.80%) 0.0000 0.0022 0.2343 -0.0221 0.0591 -0.9401 -0.1618 -0.0210 -0.1063 0.0370 0.0000 0.0000 0.0000 0.1254 0.0000 0.0000 0.0236 0.0415 26. (0.00054) RY*( 4) C 1 s( 67.68%)p 0.28( 18.62%)d 0.20( 13.70%) 0.0000 -0.0207 0.8221 -0.0215 -0.0019 0.1301 -0.1112 0.0260 0.3915 0.0548 0.0000 0.0000 0.0000 -0.3489 0.0000 0.0000 -0.1122 -0.0521 27. (0.00039) RY*( 5) C 1 s( 0.00%)p 1.00( 10.46%)d 8.56( 89.54%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0063 0.2939 -0.1349 0.0000 0.6474 -0.6902 0.0000 0.0000 28. (0.00014) RY*( 6) C 1 s( 7.23%)p 7.41( 53.59%)d 5.42( 39.18%) 0.0000 -0.0013 0.1983 -0.1816 0.0132 -0.0227 0.6673 0.0005 0.0270 0.2987 0.0000 0.0000 0.0000 0.2002 0.0000 0.0000 0.5360 -0.2539 29. (0.00008) RY*( 7) C 1 s( 0.44%)p70.20( 30.65%)d99.99( 68.92%) 30. (0.00002) RY*( 8) C 1 s( 16.19%)p 4.98( 80.54%)d 0.20( 3.27%) 31. (0.00002) RY*( 9) C 1 s( 1.16%)p 3.29( 3.81%)d82.15( 95.03%) 32. (0.00000) RY*(10) C 1 s( 81.41%)p 0.21( 16.95%)d 0.02( 1.64%) 33. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 13.41%)d 6.45( 86.59%) 34. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 98.65%)d 0.01( 1.35%) 35. (0.00000) RY*(13) C 1 s( 4.59%)p 6.90( 31.68%)d13.87( 63.72%) 36. (0.00521) RY*( 1) C 2 s( 6.43%)p13.65( 87.82%)d 0.89( 5.74%) 0.0000 0.0179 0.2530 0.0013 0.0168 -0.7614 -0.0160 -0.0245 0.5416 0.0637 0.0000 0.0000 0.0000 -0.2290 0.0000 0.0000 0.0693 -0.0131 37. (0.00209) RY*( 2) C 2 s( 1.67%)p58.01( 97.02%)d 0.78( 1.31%) 0.0000 -0.0058 0.1285 0.0136 -0.0308 -0.5170 0.1679 -0.0319 -0.8078 0.1422 0.0000 0.0000 0.0000 -0.0483 0.0000 0.0000 -0.0969 -0.0370 38. (0.00101) RY*( 3) C 2 s( 0.00%)p 1.00( 88.55%)d 0.13( 11.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.9329 0.1228 0.0000 -0.2767 0.1948 0.0000 0.0000 39. (0.00062) RY*( 4) C 2 s( 0.00%)p 1.00( 0.71%)d99.99( 99.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0106 -0.0746 -0.0373 0.0000 0.3803 0.9210 0.0000 0.0000 40. (0.00032) RY*( 5) C 2 s( 78.12%)p 0.18( 14.35%)d 0.10( 7.53%) 0.0000 -0.0156 0.8820 -0.0556 -0.0342 0.3029 -0.1906 0.0131 -0.0785 0.0892 0.0000 0.0000 0.0000 -0.1301 0.0000 0.0000 0.1466 -0.1921 41. (0.00013) RY*( 6) C 2 s( 5.06%)p 5.95( 30.15%)d12.80( 64.79%) 0.0000 0.0036 0.2245 0.0153 -0.0030 0.0660 0.4352 0.0245 0.2000 0.2590 0.0000 0.0000 0.0000 0.3199 0.0000 0.0000 -0.7375 -0.0406 42. (0.00009) RY*( 7) C 2 s( 10.68%)p 4.41( 47.06%)d 3.96( 42.26%) 43. (0.00009) RY*( 8) C 2 s( 1.43%)p 6.75( 9.64%)d62.22( 88.93%) 44. (0.00004) RY*( 9) C 2 s( 3.17%)p23.27( 73.73%)d 7.29( 23.10%) 45. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 11.09%)d 8.02( 88.91%) 46. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 47. (0.00000) RY*(12) C 2 s( 92.15%)p 0.07( 6.82%)d 0.01( 1.03%) 48. (0.00000) RY*(13) C 2 s( 1.24%)p27.02( 33.58%)d52.45( 65.18%) 49. (0.00521) RY*( 1) C 3 s( 6.43%)p13.65( 87.82%)d 0.89( 5.74%) 0.0000 0.0179 0.2530 0.0013 0.0168 -0.7614 -0.0160 0.0245 -0.5416 -0.0637 0.0000 0.0000 0.0000 0.2290 0.0000 0.0000 0.0693 -0.0131 50. (0.00209) RY*( 2) C 3 s( 1.67%)p58.01( 97.02%)d 0.78( 1.31%) 0.0000 -0.0058 0.1285 0.0136 -0.0308 -0.5170 0.1679 0.0319 0.8078 -0.1422 0.0000 0.0000 0.0000 0.0483 0.0000 0.0000 -0.0969 -0.0370 51. (0.00101) RY*( 3) C 3 s( 0.00%)p 1.00( 88.55%)d 0.13( 11.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.9329 0.1228 0.0000 -0.2767 -0.1948 0.0000 0.0000 52. (0.00062) RY*( 4) C 3 s( 0.00%)p 1.00( 0.71%)d99.99( 99.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0106 0.0746 0.0373 0.0000 -0.3803 0.9210 0.0000 0.0000 53. (0.00032) RY*( 5) C 3 s( 78.12%)p 0.18( 14.35%)d 0.10( 7.53%) 0.0000 -0.0156 0.8820 -0.0556 -0.0342 0.3029 -0.1906 -0.0131 0.0785 -0.0892 0.0000 0.0000 0.0000 0.1301 0.0000 0.0000 0.1466 -0.1921 54. (0.00013) RY*( 6) C 3 s( 5.06%)p 5.95( 30.15%)d12.80( 64.79%) 0.0000 0.0036 0.2245 0.0153 -0.0030 0.0660 0.4352 -0.0245 -0.2000 -0.2590 0.0000 0.0000 0.0000 -0.3199 0.0000 0.0000 -0.7375 -0.0406 55. (0.00009) RY*( 7) C 3 s( 10.68%)p 4.41( 47.06%)d 3.96( 42.26%) 56. (0.00009) RY*( 8) C 3 s( 1.43%)p 6.75( 9.64%)d62.22( 88.93%) 57. (0.00004) RY*( 9) C 3 s( 3.17%)p23.27( 73.73%)d 7.29( 23.10%) 58. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 11.09%)d 8.02( 88.91%) 59. (0.00000) RY*(11) C 3 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 60. (0.00000) RY*(12) C 3 s( 92.15%)p 0.07( 6.82%)d 0.01( 1.03%) 61. (0.00000) RY*(13) C 3 s( 1.24%)p27.02( 33.58%)d52.45( 65.18%) 62. (0.00469) RY*( 1) C 4 s( 15.94%)p 4.49( 71.63%)d 0.78( 12.44%) 0.0000 0.0248 0.3984 0.0019 -0.0054 0.1963 0.0731 0.0255 0.8177 -0.0553 0.0000 0.0000 0.0000 -0.1788 0.0000 0.0000 -0.3020 -0.0344 63. (0.00285) RY*( 2) C 4 s( 0.00%)p 1.00( 77.54%)d 0.29( 22.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 0.8791 -0.0508 0.0000 -0.4704 0.0571 0.0000 0.0000 64. (0.00204) RY*( 3) C 4 s( 5.54%)p16.73( 92.66%)d 0.33( 1.80%) 0.0000 0.0022 0.2343 -0.0221 0.0591 -0.9401 -0.1618 0.0210 0.1063 -0.0370 0.0000 0.0000 0.0000 -0.1254 0.0000 0.0000 0.0236 0.0415 65. (0.00054) RY*( 4) C 4 s( 67.68%)p 0.28( 18.62%)d 0.20( 13.70%) 0.0000 -0.0207 0.8221 -0.0215 -0.0019 0.1301 -0.1112 -0.0260 -0.3915 -0.0548 0.0000 0.0000 0.0000 0.3489 0.0000 0.0000 -0.1122 -0.0521 66. (0.00039) RY*( 5) C 4 s( 0.00%)p 1.00( 10.46%)d 8.56( 89.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0063 0.2939 -0.1349 0.0000 0.6474 0.6902 0.0000 0.0000 67. (0.00014) RY*( 6) C 4 s( 7.23%)p 7.41( 53.59%)d 5.42( 39.18%) 0.0000 -0.0013 0.1983 -0.1816 0.0132 -0.0227 0.6673 -0.0005 -0.0270 -0.2987 0.0000 0.0000 0.0000 -0.2002 0.0000 0.0000 0.5360 -0.2539 68. (0.00008) RY*( 7) C 4 s( 0.44%)p70.20( 30.65%)d99.99( 68.92%) 69. (0.00002) RY*( 8) C 4 s( 16.19%)p 4.98( 80.54%)d 0.20( 3.27%) 70. (0.00002) RY*( 9) C 4 s( 1.16%)p 3.29( 3.81%)d82.15( 95.03%) 71. (0.00000) RY*(10) C 4 s( 81.41%)p 0.21( 16.95%)d 0.02( 1.64%) 72. (0.00000) RY*(11) C 4 s( 0.00%)p 1.00( 13.41%)d 6.45( 86.59%) 73. (0.00000) RY*(12) C 4 s( 0.00%)p 1.00( 98.65%)d 0.01( 1.35%) 74. (0.00000) RY*(13) C 4 s( 4.59%)p 6.90( 31.68%)d13.87( 63.72%) 75. (0.00570) 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 1.0000 0.0000 0.0000 76. (0.00424) RY*( 2) S 5 s( 0.00%)p 1.00( 62.22%)d 0.61( 37.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.7871 -0.0460 0.0125 0.0000 -0.6146 0.0000 -0.0001 0.0000 77. (0.00389) RY*( 3) S 5 s( 0.20%)p99.99( 42.11%)d99.99( 57.69%) 0.0000 0.0000 -0.0020 0.0433 0.0129 0.0003 0.0000 0.0031 0.6445 0.0751 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -0.7595 -0.0095 78. (0.00094) RY*( 4) S 5 s( 0.00%)p 1.00( 21.09%)d 3.74( 78.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1201 -0.4174 0.1484 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.8883 0.0000 0.0000 0.0000 0.0000 79. (0.00079) RY*( 5) S 5 s( 14.30%)p 3.17( 45.29%)d 2.83( 40.41%) 0.0000 0.0000 -0.0230 0.3773 -0.0074 -0.0005 0.0000 0.0519 -0.5341 0.4059 -0.0149 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 -0.3852 -0.5057 80. (0.00015) RY*( 6) S 5 s( 0.00%)p 1.00( 93.70%)d 0.07( 6.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0448 0.7419 0.6201 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.2511 0.0000 0.0000 0.0000 0.0000 81. (0.00009) RY*( 7) S 5 s( 79.95%)p 0.19( 15.42%)d 0.06( 4.64%) 82. (0.00001) RY*( 8) S 5 s( 10.85%)p 6.64( 72.08%)d 1.57( 17.07%) 83. (0.00002) RY*( 9) S 5 s( 0.64%)p36.46( 23.24%)d99.99( 76.12%) 84. (0.00000) RY*(10) S 5 s( 1.10%)p89.16( 98.40%)d 0.45( 0.50%) 85. (0.00000) RY*(11) S 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 86. (0.00000) RY*(12) S 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 87. (0.00000) RY*(13) S 5 s( 92.48%)p 0.05( 4.20%)d 0.04( 3.32%) 88. (0.00000) RY*(14) S 5 s( 0.00%)p 1.00( 37.95%)d 1.64( 62.05%) 89. (0.00000) RY*(15) S 5 s( 0.00%)p 1.00( 86.12%)d 0.16( 13.88%) 90. (0.00000) RY*(16) S 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 91. (0.00000) RY*(17) S 5 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 92. (0.00057) RY*( 1) H 6 s( 92.61%)p 0.08( 7.39%) 0.0069 0.9604 0.0602 0.1070 0.2499 0.0000 93. (0.00029) RY*( 2) H 6 s( 91.70%)p 0.09( 8.30%) 0.0048 -0.1397 0.9473 0.1584 0.2407 0.0000 94. (0.00015) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 95. (0.00006) RY*( 4) H 6 s( 10.68%)p 8.36( 89.32%) 96. (0.00004) RY*( 5) H 6 s( 5.06%)p18.76( 94.94%) 97. (0.00095) RY*( 1) H 7 s( 96.87%)p 0.03( 3.13%) 0.0030 0.9842 -0.0042 -0.1762 0.0173 0.0000 98. (0.00022) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 99. (0.00019) RY*( 3) H 7 s( 59.54%)p 0.68( 40.46%) -0.0011 0.0640 0.7689 0.3882 0.5039 0.0000 100. (0.00013) RY*( 4) H 7 s( 41.03%)p 1.44( 58.97%) -0.0020 -0.0598 0.6377 -0.4128 -0.6475 0.0000 101. (0.00003) RY*( 5) H 7 s( 2.62%)p37.18( 97.38%) 102. (0.00095) RY*( 1) H 8 s( 96.87%)p 0.03( 3.13%) 0.0030 0.9842 -0.0042 -0.1762 -0.0173 0.0000 103. (0.00022) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 104. (0.00019) RY*( 3) H 8 s( 59.54%)p 0.68( 40.46%) -0.0011 0.0640 0.7689 0.3882 -0.5039 0.0000 105. (0.00013) RY*( 4) H 8 s( 41.03%)p 1.44( 58.97%) -0.0020 -0.0598 0.6377 -0.4128 0.6475 0.0000 106. (0.00003) RY*( 5) H 8 s( 2.62%)p37.18( 97.38%) 107. (0.00057) RY*( 1) H 9 s( 92.61%)p 0.08( 7.39%) 0.0069 0.9604 0.0602 0.1070 -0.2499 0.0000 108. (0.00029) RY*( 2) H 9 s( 91.70%)p 0.09( 8.30%) 0.0048 -0.1397 0.9473 0.1584 -0.2407 0.0000 109. (0.00015) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 110. (0.00006) RY*( 4) H 9 s( 10.68%)p 8.36( 89.32%) 111. (0.00004) RY*( 5) H 9 s( 5.06%)p18.76( 94.94%) 112. (0.01521) BD*( 1) C 1 - C 2 ( 50.06%) 0.7076* C 1 s( 41.03%)p 1.44( 58.93%)d 0.00( 0.04%) 0.0002 0.6403 0.0170 0.0008 -0.7186 -0.0347 -0.0080 -0.2656 0.0320 0.0015 0.0000 0.0000 0.0000 0.0116 0.0000 0.0000 0.0079 -0.0153 ( 49.94%) -0.7067* C 2 s( 35.87%)p 1.79( 64.08%)d 0.00( 0.04%) 0.0000 0.5983 0.0268 -0.0004 0.7134 -0.0037 -0.0012 0.3608 -0.0410 0.0005 0.0000 0.0000 0.0000 0.0107 0.0000 0.0000 0.0136 -0.0121 113. (0.29890) BD*( 2) C 1 - C 2 ( 46.78%) 0.6839* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0090 -0.0016 0.0000 0.0108 0.0234 0.0000 0.0000 ( 53.22%) -0.7295* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 -0.0083 0.0000 0.0000 -0.0253 -0.0017 0.0000 0.0000 114. (0.02099) BD*( 1) C 1 - S 5 ( 49.62%) 0.7044* C 1 s( 25.34%)p 2.94( 74.45%)d 0.01( 0.21%) 0.0000 -0.5033 0.0086 0.0004 -0.6542 -0.0453 0.0101 0.5599 -0.0279 -0.0095 0.0000 0.0000 0.0000 0.0385 0.0000 0.0000 0.0010 0.0250 ( 50.38%) -0.7098* S 5 s( 19.75%)p 4.03( 79.69%)d 0.03( 0.56%) 0.0000 -0.0001 -0.4416 -0.0496 -0.0001 0.0000 0.0000 0.5489 0.0007 -0.0054 -0.0002 0.0000 -0.7013 -0.0617 -0.0037 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0664 0.0000 0.0000 0.0002 0.0342 115. (0.01397) BD*( 1) C 1 - H 6 ( 38.79%) 0.6228* C 1 s( 33.47%)p 1.99( 66.49%)d 0.00( 0.04%) 0.0003 -0.5785 0.0061 0.0005 -0.2259 0.0022 0.0001 -0.7835 0.0039 -0.0052 0.0000 0.0000 0.0000 -0.0101 0.0000 0.0000 0.0137 0.0092 ( 61.21%) -0.7824* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0011 -0.0011 0.0061 0.0211 0.0000 116. (0.01661) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 34.04%)p 1.94( 65.92%)d 0.00( 0.05%) -0.0001 -0.5834 -0.0040 -0.0008 0.0808 -0.0436 0.0006 0.8066 -0.0065 -0.0023 0.0000 0.0000 0.0000 0.0029 0.0000 0.0000 0.0168 0.0129 ( 50.00%) -0.7071* C 3 s( 34.04%)p 1.94( 65.92%)d 0.00( 0.05%) -0.0001 -0.5834 -0.0040 -0.0008 0.0808 -0.0436 0.0006 -0.8066 0.0065 0.0023 0.0000 0.0000 0.0000 -0.0029 0.0000 0.0000 0.0168 0.0129 117. (0.01664) BD*( 1) C 2 - H 7 ( 39.22%) 0.6263* C 2 s( 30.13%)p 2.32( 69.83%)d 0.00( 0.04%) -0.0004 0.5483 -0.0251 -0.0004 -0.6939 -0.0132 -0.0023 0.4654 0.0090 0.0014 0.0000 0.0000 0.0000 -0.0170 0.0000 0.0000 0.0068 -0.0090 ( 60.78%) -0.7796* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0011 0.0179 -0.0134 0.0000 118. (0.01521) BD*( 1) C 3 - C 4 ( 49.94%) 0.7067* C 3 s( 35.87%)p 1.79( 64.08%)d 0.00( 0.04%) 0.0000 -0.5983 -0.0268 0.0004 -0.7134 0.0037 0.0012 0.3608 -0.0410 0.0005 0.0000 0.0000 0.0000 0.0107 0.0000 0.0000 -0.0136 0.0121 ( 50.06%) -0.7076* C 4 s( 41.03%)p 1.44( 58.93%)d 0.00( 0.04%) -0.0002 -0.6403 -0.0170 -0.0008 0.7186 0.0347 0.0080 -0.2656 0.0320 0.0015 0.0000 0.0000 0.0000 0.0116 0.0000 0.0000 -0.0079 0.0153 119. (0.29890) BD*( 2) C 3 - C 4 ( 53.22%) 0.7295* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0083 0.0000 0.0000 0.0253 -0.0017 0.0000 0.0000 ( 46.78%) -0.6839* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0090 0.0016 0.0000 -0.0108 0.0234 0.0000 0.0000 120. (0.01664) BD*( 1) C 3 - H 8 ( 39.22%) 0.6263* C 3 s( 30.13%)p 2.32( 69.83%)d 0.00( 0.04%) -0.0004 0.5483 -0.0251 -0.0004 -0.6939 -0.0132 -0.0023 -0.4654 -0.0090 -0.0014 0.0000 0.0000 0.0000 0.0170 0.0000 0.0000 0.0068 -0.0090 ( 60.78%) -0.7796* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0011 0.0179 0.0134 0.0000 121. (0.02099) BD*( 1) C 4 - S 5 ( 49.62%) 0.7044* C 4 s( 25.34%)p 2.94( 74.45%)d 0.01( 0.21%) 0.0000 -0.5033 0.0086 0.0004 -0.6542 -0.0453 0.0101 -0.5599 0.0279 0.0095 0.0000 0.0000 0.0000 -0.0385 0.0000 0.0000 0.0010 0.0250 ( 50.38%) -0.7098* S 5 s( 19.75%)p 4.03( 79.69%)d 0.03( 0.56%) 0.0000 -0.0001 -0.4416 -0.0496 -0.0001 0.0000 0.0000 0.5489 0.0007 -0.0054 -0.0002 0.0000 0.7013 0.0617 0.0037 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0664 0.0000 0.0000 0.0002 0.0342 122. (0.01397) BD*( 1) C 4 - H 9 ( 38.79%) 0.6228* C 4 s( 33.47%)p 1.99( 66.49%)d 0.00( 0.04%) -0.0003 0.5785 -0.0061 -0.0005 0.2259 -0.0022 -0.0001 -0.7835 0.0039 -0.0052 0.0000 0.0000 0.0000 -0.0101 0.0000 0.0000 -0.0137 -0.0092 ( 61.21%) -0.7824* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0011 0.0011 -0.0061 0.0211 0.0000 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 90.0 202.7 90.0 197.0 5.8 90.0 24.3 1.6 2. BD ( 2) C 1 - C 2 90.0 202.7 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - S 5 90.0 314.3 90.0 322.8 8.6 90.0 125.4 8.9 5. BD ( 1) C 2 - C 3 90.0 270.0 90.0 267.3 2.7 90.0 92.7 2.7 7. BD ( 1) C 3 - C 4 90.0 337.3 90.0 335.7 1.6 90.0 163.0 5.8 8. BD ( 2) C 3 - C 4 90.0 337.3 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - S 5 90.0 45.7 90.0 37.2 8.6 90.0 234.6 8.9 21. LP ( 1) S 5 -- -- 90.0 0.0 -- -- -- -- 22. LP ( 2) S 5 -- -- 0.0 0.0 -- -- -- -- 113. BD*( 2) C 1 - C 2 90.0 202.7 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) C 3 - C 4 90.0 337.3 0.0 0.0 90.0 0.0 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 / 49. RY*( 1) C 3 1.09 1.90 0.041 1. BD ( 1) C 1 - C 2 / 50. RY*( 2) C 3 1.15 1.99 0.043 1. BD ( 1) C 1 - C 2 / 77. RY*( 3) S 5 0.58 1.46 0.026 1. BD ( 1) C 1 - C 2 /115. BD*( 1) C 1 - H 6 1.91 1.19 0.043 1. BD ( 1) C 1 - C 2 /116. BD*( 1) C 2 - C 3 2.79 1.26 0.053 1. BD ( 1) C 1 - C 2 /117. BD*( 1) C 2 - H 7 1.64 1.18 0.039 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 3 - H 8 3.01 1.18 0.053 2. BD ( 2) C 1 - C 2 / 51. RY*( 3) C 3 1.26 0.86 0.030 2. BD ( 2) C 1 - C 2 / 75. RY*( 1) S 5 1.15 1.12 0.033 2. BD ( 2) C 1 - C 2 / 76. RY*( 2) S 5 2.03 0.71 0.035 2. BD ( 2) C 1 - C 2 /119. BD*( 2) C 3 - C 4 15.33 0.30 0.063 3. BD ( 1) C 1 - S 5 / 36. RY*( 1) C 2 0.55 1.83 0.028 3. BD ( 1) C 1 - S 5 / 37. RY*( 2) C 2 1.52 1.92 0.048 3. BD ( 1) C 1 - S 5 / 62. RY*( 1) C 4 0.75 1.73 0.032 3. BD ( 1) C 1 - S 5 /117. BD*( 1) C 2 - H 7 4.48 1.11 0.063 3. BD ( 1) C 1 - S 5 /122. BD*( 1) C 4 - H 9 3.07 1.12 0.052 4. BD ( 1) C 1 - H 6 / 36. RY*( 1) C 2 1.58 1.72 0.047 4. BD ( 1) C 1 - H 6 / 77. RY*( 3) S 5 0.60 1.28 0.025 4. BD ( 1) C 1 - H 6 /112. BD*( 1) C 1 - C 2 1.68 1.15 0.039 4. BD ( 1) C 1 - H 6 /114. BD*( 1) C 1 - S 5 0.58 0.77 0.019 4. BD ( 1) C 1 - H 6 /116. BD*( 1) C 2 - C 3 3.25 1.08 0.053 4. BD ( 1) C 1 - H 6 /121. BD*( 1) C 4 - S 5 0.65 0.77 0.020 5. BD ( 1) C 2 - C 3 / 23. RY*( 1) C 1 1.23 1.73 0.041 5. BD ( 1) C 2 - C 3 / 62. RY*( 1) C 4 1.23 1.73 0.041 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 1 - C 2 2.82 1.27 0.053 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 1 - H 6 4.07 1.12 0.061 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 2 - H 7 1.02 1.12 0.030 5. BD ( 1) C 2 - C 3 /118. BD*( 1) C 3 - C 4 2.82 1.27 0.053 5. BD ( 1) C 2 - C 3 /120. BD*( 1) C 3 - H 8 1.02 1.12 0.030 5. BD ( 1) C 2 - C 3 /122. BD*( 1) C 4 - H 9 4.07 1.12 0.061 6. BD ( 1) C 2 - H 7 / 23. RY*( 1) C 1 0.73 1.59 0.031 6. BD ( 1) C 2 - H 7 / 49. RY*( 1) C 3 1.13 1.70 0.039 6. BD ( 1) C 2 - H 7 /112. BD*( 1) C 1 - C 2 1.45 1.13 0.036 6. BD ( 1) C 2 - H 7 /114. BD*( 1) C 1 - S 5 4.78 0.75 0.053 6. BD ( 1) C 2 - H 7 /118. BD*( 1) C 3 - C 4 2.17 1.13 0.044 7. BD ( 1) C 3 - C 4 / 36. RY*( 1) C 2 1.09 1.90 0.041 7. BD ( 1) C 3 - C 4 / 37. RY*( 2) C 2 1.15 1.99 0.043 7. BD ( 1) C 3 - C 4 / 77. RY*( 3) S 5 0.58 1.46 0.026 7. BD ( 1) C 3 - C 4 /116. BD*( 1) C 2 - C 3 2.79 1.26 0.053 7. BD ( 1) C 3 - C 4 /117. BD*( 1) C 2 - H 7 3.01 1.18 0.053 7. BD ( 1) C 3 - C 4 /120. BD*( 1) C 3 - H 8 1.64 1.18 0.039 7. BD ( 1) C 3 - C 4 /122. BD*( 1) C 4 - H 9 1.91 1.19 0.043 8. BD ( 2) C 3 - C 4 / 38. RY*( 3) C 2 1.26 0.86 0.030 8. BD ( 2) C 3 - C 4 / 75. RY*( 1) S 5 1.15 1.12 0.033 8. BD ( 2) C 3 - C 4 / 76. RY*( 2) S 5 2.03 0.71 0.035 8. BD ( 2) C 3 - C 4 /113. BD*( 2) C 1 - C 2 15.33 0.30 0.063 9. BD ( 1) C 3 - H 8 / 36. RY*( 1) C 2 1.13 1.70 0.039 9. BD ( 1) C 3 - H 8 / 62. RY*( 1) C 4 0.73 1.59 0.031 9. BD ( 1) C 3 - H 8 /112. BD*( 1) C 1 - C 2 2.17 1.13 0.044 9. BD ( 1) C 3 - H 8 /118. BD*( 1) C 3 - C 4 1.45 1.13 0.036 9. BD ( 1) C 3 - H 8 /121. BD*( 1) C 4 - S 5 4.78 0.75 0.053 10. BD ( 1) C 4 - S 5 / 23. RY*( 1) C 1 0.75 1.73 0.032 10. BD ( 1) C 4 - S 5 / 49. RY*( 1) C 3 0.55 1.83 0.028 10. BD ( 1) C 4 - S 5 / 50. RY*( 2) C 3 1.52 1.92 0.048 10. BD ( 1) C 4 - S 5 /115. BD*( 1) C 1 - H 6 3.07 1.12 0.052 10. BD ( 1) C 4 - S 5 /120. BD*( 1) C 3 - H 8 4.48 1.11 0.063 11. BD ( 1) C 4 - H 9 / 49. RY*( 1) C 3 1.58 1.72 0.047 11. BD ( 1) C 4 - H 9 / 77. RY*( 3) S 5 0.60 1.28 0.025 11. BD ( 1) C 4 - H 9 /114. BD*( 1) C 1 - S 5 0.65 0.77 0.020 11. BD ( 1) C 4 - H 9 /116. BD*( 1) C 2 - C 3 3.25 1.08 0.053 11. BD ( 1) C 4 - H 9 /118. BD*( 1) C 3 - C 4 1.68 1.15 0.039 11. BD ( 1) C 4 - H 9 /121. BD*( 1) C 4 - S 5 0.58 0.77 0.019 12. CR ( 1) C 1 / 37. RY*( 2) C 2 1.87 11.34 0.130 12. CR ( 1) C 1 / 93. RY*( 2) H 6 0.68 12.28 0.082 12. CR ( 1) C 1 /112. BD*( 1) C 1 - C 2 0.78 10.68 0.082 12. CR ( 1) C 1 /114. BD*( 1) C 1 - S 5 0.92 10.30 0.087 12. CR ( 1) C 1 /116. BD*( 1) C 2 - C 3 0.75 10.61 0.080 12. CR ( 1) C 1 /117. BD*( 1) C 2 - H 7 0.61 10.53 0.072 13. CR ( 1) C 2 / 25. RY*( 3) C 1 2.20 10.86 0.138 13. CR ( 1) C 2 / 50. RY*( 2) C 3 0.99 11.30 0.094 13. CR ( 1) C 2 /112. BD*( 1) C 1 - C 2 0.61 10.64 0.072 13. CR ( 1) C 2 /115. BD*( 1) C 1 - H 6 0.85 10.49 0.085 13. CR ( 1) C 2 /118. BD*( 1) C 3 - C 4 0.54 10.64 0.068 13. CR ( 1) C 2 /120. BD*( 1) C 3 - H 8 0.51 10.49 0.066 14. CR ( 1) C 3 / 37. RY*( 2) C 2 0.99 11.30 0.094 14. CR ( 1) C 3 / 64. RY*( 3) C 4 2.20 10.86 0.138 14. CR ( 1) C 3 /112. BD*( 1) C 1 - C 2 0.54 10.64 0.068 14. CR ( 1) C 3 /117. BD*( 1) C 2 - H 7 0.51 10.49 0.066 14. CR ( 1) C 3 /118. BD*( 1) C 3 - C 4 0.61 10.64 0.072 14. CR ( 1) C 3 /122. BD*( 1) C 4 - H 9 0.85 10.49 0.085 15. CR ( 1) C 4 / 50. RY*( 2) C 3 1.87 11.34 0.130 15. CR ( 1) C 4 /108. RY*( 2) H 9 0.68 12.28 0.082 15. CR ( 1) C 4 /116. BD*( 1) C 2 - C 3 0.75 10.61 0.080 15. CR ( 1) C 4 /118. BD*( 1) C 3 - C 4 0.78 10.68 0.082 15. CR ( 1) C 4 /120. BD*( 1) C 3 - H 8 0.61 10.53 0.072 15. CR ( 1) C 4 /121. BD*( 1) C 4 - S 5 0.92 10.30 0.087 17. CR ( 2) S 5 / 23. RY*( 1) C 1 0.66 9.90 0.072 17. CR ( 2) S 5 / 25. RY*( 3) C 1 0.93 9.66 0.085 17. CR ( 2) S 5 / 62. RY*( 1) C 4 0.66 9.90 0.072 17. CR ( 2) S 5 / 64. RY*( 3) C 4 0.93 9.66 0.085 21. LP ( 1) S 5 / 23. RY*( 1) C 1 0.66 1.69 0.030 21. LP ( 1) S 5 / 25. RY*( 3) C 1 0.72 1.45 0.029 21. LP ( 1) S 5 / 62. RY*( 1) C 4 0.66 1.69 0.030 21. LP ( 1) S 5 / 64. RY*( 3) C 4 0.72 1.45 0.029 21. LP ( 1) S 5 /112. BD*( 1) C 1 - C 2 2.08 1.23 0.045 21. LP ( 1) S 5 /118. BD*( 1) C 3 - C 4 2.08 1.23 0.045 22. LP ( 2) S 5 / 27. RY*( 5) C 1 0.69 1.59 0.033 22. LP ( 2) S 5 / 66. RY*( 5) C 4 0.69 1.59 0.033 22. LP ( 2) S 5 / 76. RY*( 2) S 5 1.34 0.67 0.030 22. LP ( 2) S 5 /113. BD*( 2) C 1 - C 2 21.65 0.27 0.069 22. LP ( 2) S 5 /119. BD*( 2) C 3 - C 4 21.65 0.27 0.069 113. BD*( 2) C 1 - C 2 / 24. RY*( 2) C 1 2.24 0.71 0.092 113. BD*( 2) C 1 - C 2 / 38. RY*( 3) C 2 2.86 0.57 0.093 113. BD*( 2) C 1 - C 2 / 76. RY*( 2) S 5 0.57 0.41 0.035 119. BD*( 2) C 3 - C 4 / 51. RY*( 3) C 3 2.86 0.57 0.093 119. BD*( 2) C 3 - C 4 / 63. RY*( 2) C 4 2.24 0.71 0.092 119. BD*( 2) C 3 - C 4 / 76. RY*( 2) S 5 0.57 0.41 0.035 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H4S) 1. BD ( 1) C 1 - C 2 1.98514 -0.73241 120(v),116(g),115(g),117(g) 50(v),49(v),77(v) 2. BD ( 2) C 1 - C 2 1.88244 -0.27603 119(v),76(v),51(v),75(v) 3. BD ( 1) C 1 - S 5 1.98200 -0.66198 117(v),122(v),37(v),62(v) 36(v) 4. BD ( 1) C 1 - H 6 1.98465 -0.55162 116(v),112(g),36(v),121(v) 77(v),114(g) 5. BD ( 1) C 2 - C 3 1.97552 -0.66504 115(v),122(v),112(g),118(g) 23(v),62(v),117(g),120(g) 6. BD ( 1) C 2 - H 7 1.97433 -0.52531 114(v),118(v),112(g),49(v) 23(v) 7. BD ( 1) C 3 - C 4 1.98514 -0.73241 117(v),116(g),122(g),120(g) 37(v),36(v),77(v) 8. BD ( 2) C 3 - C 4 1.88244 -0.27603 113(v),76(v),38(v),75(v) 9. BD ( 1) C 3 - H 8 1.97433 -0.52531 121(v),112(v),118(g),36(v) 62(v) 10. BD ( 1) C 4 - S 5 1.98200 -0.66198 120(v),115(v),50(v),23(v) 49(v) 11. BD ( 1) C 4 - H 9 1.98465 -0.55162 116(v),118(g),49(v),114(v) 77(v),121(g) 12. CR ( 1) C 1 1.99907 -10.07654 37(v),114(g),112(g),116(v) 93(v),117(v) 13. CR ( 1) C 2 1.99908 -10.03499 25(v),50(v),115(v),112(g) 118(v),120(v) 14. CR ( 1) C 3 1.99908 -10.03499 64(v),37(v),122(v),118(g) 112(v),117(v) 15. CR ( 1) C 4 1.99907 -10.07654 50(v),121(g),118(g),116(v) 108(v),120(v) 16. CR ( 1) S 5 2.00000 -87.73745 17. CR ( 2) S 5 1.99928 -8.83326 25(v),64(v),23(v),62(v) 18. CR ( 3) S 5 1.99987 -5.91504 19. CR ( 4) S 5 1.99987 -5.91810 20. CR ( 5) S 5 1.99996 -5.91429 21. LP ( 1) S 5 1.98530 -0.62471 112(v),118(v),25(v),64(v) 23(v),62(v) 22. LP ( 2) S 5 1.61694 -0.24558 113(v),119(v),76(g),27(v) 66(v) 23. RY*( 1) C 1 0.00469 1.06544 24. RY*( 2) C 1 0.00285 0.72864 25. RY*( 3) C 1 0.00204 0.82643 26. RY*( 4) C 1 0.00054 0.92412 27. RY*( 5) C 1 0.00039 1.34563 28. RY*( 6) C 1 0.00014 4.18294 29. RY*( 7) C 1 0.00008 2.02314 30. RY*( 8) C 1 0.00002 5.71558 31. RY*( 9) C 1 0.00002 2.00459 32. RY*( 10) C 1 0.00000 19.55562 33. RY*( 11) C 1 0.00000 1.50833 34. RY*( 12) C 1 0.00000 2.65902 35. RY*( 13) C 1 0.00000 1.93971 36. RY*( 1) C 2 0.00521 1.17125 37. RY*( 2) C 2 0.00209 1.26171 38. RY*( 3) C 2 0.00101 0.58864 39. RY*( 4) C 2 0.00062 1.63254 40. RY*( 5) C 2 0.00032 0.98791 41. RY*( 6) C 2 0.00013 2.56594 42. RY*( 7) C 2 0.00009 3.82298 43. RY*( 8) C 2 0.00009 2.77044 44. RY*( 9) C 2 0.00004 2.75589 45. RY*( 10) C 2 0.00000 1.54981 46. RY*( 11) C 2 0.00000 2.68268 47. RY*( 12) C 2 0.00000 21.47924 48. RY*( 13) C 2 0.00000 2.27271 49. RY*( 1) C 3 0.00521 1.17125 50. RY*( 2) C 3 0.00209 1.26171 51. RY*( 3) C 3 0.00101 0.58864 52. RY*( 4) C 3 0.00062 1.63254 53. RY*( 5) C 3 0.00032 0.98791 54. RY*( 6) C 3 0.00013 2.56594 55. RY*( 7) C 3 0.00009 3.82298 56. RY*( 8) C 3 0.00009 2.77044 57. RY*( 9) C 3 0.00004 2.75589 58. RY*( 10) C 3 0.00000 1.54981 59. RY*( 11) C 3 0.00000 2.68268 60. RY*( 12) C 3 0.00000 21.47924 61. RY*( 13) C 3 0.00000 2.27271 62. RY*( 1) C 4 0.00469 1.06544 63. RY*( 2) C 4 0.00285 0.72864 64. RY*( 3) C 4 0.00204 0.82643 65. RY*( 4) C 4 0.00054 0.92412 66. RY*( 5) C 4 0.00039 1.34563 67. RY*( 6) C 4 0.00014 4.18294 68. RY*( 7) C 4 0.00008 2.02314 69. RY*( 8) C 4 0.00002 5.71558 70. RY*( 9) C 4 0.00002 2.00459 71. RY*( 10) C 4 0.00000 19.55562 72. RY*( 11) C 4 0.00000 1.50833 73. RY*( 12) C 4 0.00000 2.65902 74. RY*( 13) C 4 0.00000 1.93971 75. RY*( 1) S 5 0.00570 0.84300 76. RY*( 2) S 5 0.00424 0.42914 77. RY*( 3) S 5 0.00389 0.72439 78. RY*( 4) S 5 0.00094 1.22956 79. RY*( 5) S 5 0.00079 0.72453 80. RY*( 6) S 5 0.00015 1.83292 81. RY*( 7) S 5 0.00009 1.36667 82. RY*( 8) S 5 0.00001 3.11883 83. RY*( 9) S 5 0.00002 1.03049 84. RY*( 10) S 5 0.00000 16.16758 85. RY*( 11) S 5 0.00000 2.12795 86. RY*( 12) S 5 0.00000 16.51824 87. RY*( 13) S 5 0.00000 12.81296 88. RY*( 14) S 5 0.00000 0.70333 89. RY*( 15) S 5 0.00000 0.95414 90. RY*( 16) S 5 0.00000 16.47705 91. RY*( 17) S 5 0.00000 182.59081 92. RY*( 1) H 6 0.00057 0.54549 93. RY*( 2) H 6 0.00029 2.20183 94. RY*( 3) H 6 0.00015 1.56545 95. RY*( 4) H 6 0.00006 2.26179 96. RY*( 5) H 6 0.00004 1.88581 97. RY*( 1) H 7 0.00095 0.45981 98. RY*( 2) H 7 0.00022 1.58649 99. RY*( 3) H 7 0.00019 1.96409 100. RY*( 4) H 7 0.00013 1.96448 101. RY*( 5) H 7 0.00003 2.63206 102. RY*( 1) H 8 0.00095 0.45981 103. RY*( 2) H 8 0.00022 1.58649 104. RY*( 3) H 8 0.00019 1.96409 105. RY*( 4) H 8 0.00013 1.96448 106. RY*( 5) H 8 0.00003 2.63206 107. RY*( 1) H 9 0.00057 0.54549 108. RY*( 2) H 9 0.00029 2.20183 109. RY*( 3) H 9 0.00015 1.56545 110. RY*( 4) H 9 0.00006 2.26179 111. RY*( 5) H 9 0.00004 1.88581 112. BD*( 1) C 1 - C 2 0.01521 0.60155 113. BD*( 2) C 1 - C 2 0.29890 0.01966 119(v),38(g),24(g),76(v) 114. BD*( 1) C 1 - S 5 0.02099 0.22074 115. BD*( 1) C 1 - H 6 0.01397 0.45814 116. BD*( 1) C 2 - C 3 0.01661 0.52989 117. BD*( 1) C 2 - H 7 0.01664 0.45018 118. BD*( 1) C 3 - C 4 0.01521 0.60155 119. BD*( 2) C 3 - C 4 0.29890 0.01966 113(v),51(g),63(g),76(v) 120. BD*( 1) C 3 - H 8 0.01664 0.45018 121. BD*( 1) C 4 - S 5 0.02099 0.22074 122. BD*( 1) C 4 - H 9 0.01397 0.45814 ------------------------------- Total Lewis 43.19013 ( 98.1594%) Valence non-Lewis 0.74801 ( 1.7000%) Rydberg non-Lewis 0.06185 ( 0.1406%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-27-2-4\SP\RB3LYP\6-311G(d,p)\C4H4S1\SCAN-USER-1\28-Jan-20 14\0\\# b3lyp/6-311g(d,p) pop=(nbo,full) geom=connectivity int=ultrafi ne scf=conver=9\\Thiophene_opt\\0,1\C,0,-0.012221,-1.241003,-0.000007\ C,0,-1.270888,-0.713551,0.000001\C,0,-1.270888,0.713551,0.000006\C,0,- 0.012221,1.241003,-0.00001\S,0,1.198073,0.,0.000005\H,0,0.282246,-2.27 8839,-0.00001\H,0,-2.168174,-1.318115,0.000003\H,0,-2.168174,1.318115, 0.000011\H,0,0.282246,2.278839,-0.000015\\Version=ES64L-G09RevD.01\Sta te=1-A\HF=-553.0696873\RMSD=8.844e-10\Dipole=-0.2195374,0.,0.0000039\Q uadrupole=0.5968502,2.9826121,-3.5794623,0.,-0.0000043,-0.0000029\PG=C 01 [X(C4H4S1)]\\@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 1 minutes 5.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 16:51:26 2014.