Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359166/Gau-15578.inp" -scrdir="/scratch/webmo-13362/359166/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15579. 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: EM64L-G09RevD.01 24-Apr-2013 6-Apr-2019 ****************************************** --------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity --------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; --------------------- trans-2-butene (C4H8) --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.49915 B2 1.33967 B3 1.49915 B4 1.09537 B5 1.09375 B6 1.09537 B7 1.09102 B8 1.09102 B9 1.09375 B10 1.09537 B11 1.09537 A1 124.66431 A2 124.66431 A3 111.23238 A4 110.96663 A5 111.23238 A6 118.78255 A7 116.55314 A8 110.96663 A9 111.23238 A10 111.23238 D1 180. D2 -120.38724 D3 0. D4 120.38724 D5 0. D6 180. D7 0. D8 120.38724 D9 -120.38724 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.499151 3 6 0 1.101876 0.000000 2.261111 4 6 0 1.101876 0.000000 3.760262 5 1 0 1.618346 0.880751 4.156950 6 1 0 0.080545 0.000000 4.151632 7 1 0 1.618346 -0.880751 4.156950 8 1 0 2.077813 0.000000 1.773396 9 1 0 -0.975937 0.000000 1.986866 10 1 0 1.021331 0.000000 -0.391370 11 1 0 -0.516470 -0.880751 -0.396688 12 1 0 -0.516470 0.880751 -0.396688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499151 0.000000 3 C 2.515304 1.339669 0.000000 4 C 3.918380 2.515304 1.499151 0.000000 5 H 4.546977 3.233985 2.153293 1.095365 0.000000 6 H 4.152413 2.653704 2.148764 1.093749 1.772169 7 H 4.546977 3.233985 2.153293 1.095365 1.761502 8 H 2.731710 2.095833 1.091017 2.213615 2.582278 9 H 2.213615 1.091017 2.095833 2.731710 3.495038 10 H 1.093749 2.148764 2.653704 4.152413 4.671120 11 H 1.095365 2.153293 3.233985 4.546977 5.328785 12 H 1.095365 2.153293 3.233985 4.546977 5.029220 6 7 8 9 10 6 H 0.000000 7 H 1.772169 0.000000 8 H 3.105654 2.582278 0.000000 9 H 2.408810 3.495038 3.061202 0.000000 10 H 4.639391 4.671120 2.408810 3.105654 0.000000 11 H 4.671120 5.029220 3.495038 2.582278 1.772169 12 H 4.671120 5.328785 3.495038 2.582278 1.772169 11 12 11 H 0.000000 12 H 1.761502 0.000000 Stoichiometry C4H8 Framework group C2H[SGH(C4H4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550938 1.880131 0.000000 2 6 0 -0.550938 0.380980 0.000000 3 6 0 0.550938 -0.380980 0.000000 4 6 0 0.550938 -1.880131 0.000000 5 1 0 1.067408 -2.276819 0.880751 6 1 0 -0.470393 -2.271501 0.000000 7 1 0 1.067408 -2.276819 -0.880751 8 1 0 1.526875 0.106735 0.000000 9 1 0 -1.526875 -0.106735 0.000000 10 1 0 0.470393 2.271501 0.000000 11 1 0 -1.067408 2.276819 -0.880751 12 1 0 -1.067408 2.276819 0.880751 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5450778 3.7276825 3.5108004 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 28 symmetry adapted cartesian basis functions of BU symmetry. There are 28 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 28 symmetry adapted basis functions of BU symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.7339690124 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 3.64D-03 NBF= 28 10 10 28 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 10 28 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (AU) (AG) (BU) (BU) (BG) (AG) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5457600. 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) = -156.109395157 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0015 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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: 5 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Fully in-core method, ICMem= 15354116. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2104635175D-01 E2= -0.6050482495D-01 alpha-beta T2 = 0.1376969524D+00 E2= -0.3955188494D+00 beta-beta T2 = 0.2104635175D-01 E2= -0.6050482495D-01 ANorm= 0.1086181226D+01 E2 = -0.5165284993D+00 EUMP2 = -0.15662592365622D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (BU) (BG) (AG) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.22416 -11.22255 -11.21770 -11.21769 -1.07252 Alpha occ. eigenvalues -- -0.98110 -0.87395 -0.74115 -0.60309 -0.60226 Alpha occ. eigenvalues -- -0.56873 -0.55222 -0.51918 -0.50552 -0.47936 Alpha occ. eigenvalues -- -0.33677 Alpha virt. eigenvalues -- 0.19448 0.26123 0.26307 0.27224 0.32155 Alpha virt. eigenvalues -- 0.32323 0.33778 0.33869 0.34356 0.42811 Alpha virt. eigenvalues -- 0.46807 0.61100 0.69647 0.72165 0.75745 Alpha virt. eigenvalues -- 0.76714 0.81934 0.84931 0.92345 0.93076 Alpha virt. eigenvalues -- 0.94050 0.97386 1.02908 1.05088 1.14271 Alpha virt. eigenvalues -- 1.14279 1.15700 1.16924 1.18518 1.21456 Alpha virt. eigenvalues -- 1.23135 1.24159 1.39618 1.45695 1.53327 Alpha virt. eigenvalues -- 1.64763 1.65318 1.74340 1.94674 2.05547 Alpha virt. eigenvalues -- 2.11041 2.18535 2.22750 2.26277 2.36802 Alpha virt. eigenvalues -- 2.41643 2.55880 2.62149 2.63212 2.63320 Alpha virt. eigenvalues -- 2.71125 2.75699 2.80373 3.00169 3.20195 Alpha virt. eigenvalues -- 3.29976 4.54164 4.61992 4.74742 4.87010 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -11.22416 -11.22255 -11.21770 -11.21769 -1.07252 1 1 C 1S 0.03527 0.04935 0.70319 0.70238 -0.08161 2 2S 0.00102 0.00161 0.02003 0.02014 0.15125 3 2PX -0.00003 -0.00003 -0.00002 -0.00003 0.00614 4 2PY 0.00009 0.00007 -0.00010 -0.00009 -0.05153 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00191 0.00105 -0.01037 -0.01143 0.12899 7 3PX 0.00037 0.00061 0.00002 0.00004 0.00199 8 3PY -0.00121 -0.00095 0.00034 0.00092 -0.00795 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00014 -0.00018 -0.00131 -0.00127 0.00172 11 4YY -0.00044 -0.00055 -0.00127 -0.00127 0.01027 12 4ZZ -0.00013 -0.00010 -0.00133 -0.00127 0.00065 13 4XY -0.00007 -0.00004 0.00000 0.00001 -0.00071 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.70293 0.70255 -0.03549 -0.04955 -0.13401 17 2S 0.01915 0.01963 -0.00097 -0.00119 0.25455 18 2PX -0.00010 0.00014 0.00000 -0.00005 0.06212 19 2PY 0.00022 0.00005 0.00004 -0.00010 -0.01663 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00594 -0.01269 0.00280 0.00304 0.17904 22 3PX -0.00002 -0.00220 -0.00006 -0.00030 -0.00049 23 3PY -0.00163 0.00107 0.00107 0.00193 -0.00526 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00138 -0.00094 0.00004 -0.00010 0.00875 26 4YY -0.00137 -0.00100 -0.00032 -0.00028 0.00930 27 4ZZ -0.00168 -0.00157 -0.00008 0.00007 -0.01077 28 4XY -0.00019 -0.00017 0.00002 0.00005 -0.00526 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.70293 -0.70255 -0.03549 0.04955 -0.13401 32 2S 0.01915 -0.01963 -0.00097 0.00119 0.25455 33 2PX 0.00010 0.00014 0.00000 -0.00005 -0.06212 34 2PY -0.00022 0.00005 -0.00004 -0.00010 0.01663 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00594 0.01269 0.00280 -0.00304 0.17904 37 3PX 0.00002 -0.00220 0.00006 -0.00030 0.00049 38 3PY 0.00163 0.00107 -0.00107 0.00193 0.00526 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00138 0.00094 0.00004 0.00010 0.00875 41 4YY -0.00137 0.00100 -0.00032 0.00028 0.00930 42 4ZZ -0.00168 0.00157 -0.00008 -0.00007 -0.01077 43 4XY -0.00019 0.00017 0.00002 -0.00005 -0.00526 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.03527 -0.04935 0.70319 -0.70238 -0.08161 47 2S 0.00102 -0.00161 0.02003 -0.02014 0.15125 48 2PX 0.00003 -0.00003 0.00002 -0.00003 -0.00614 49 2PY -0.00009 0.00007 0.00010 -0.00009 0.05153 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00191 -0.00105 -0.01037 0.01143 0.12899 52 3PX -0.00037 0.00061 -0.00002 0.00004 -0.00199 53 3PY 0.00121 -0.00095 -0.00034 0.00092 0.00795 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00014 0.00018 -0.00131 0.00127 0.00172 56 4YY -0.00044 0.00055 -0.00127 0.00127 0.01027 57 4ZZ -0.00013 0.00010 -0.00133 0.00127 0.00065 58 4XY -0.00007 0.00004 0.00000 -0.00001 -0.00071 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00011 0.00008 0.00009 -0.00012 0.04191 62 2S 0.00038 -0.00043 0.00178 -0.00181 0.00559 63 6 H 1S -0.00007 0.00006 0.00008 -0.00014 0.04562 64 2S -0.00018 0.00014 0.00184 -0.00170 0.00843 65 7 H 1S -0.00011 0.00008 0.00009 -0.00012 0.04191 66 2S 0.00038 -0.00043 0.00178 -0.00181 0.00559 67 8 H 1S -0.00019 0.00005 -0.00012 0.00004 0.06591 68 2S 0.00101 -0.00139 -0.00015 -0.00001 0.00873 69 9 H 1S -0.00019 -0.00005 -0.00012 -0.00004 0.06591 70 2S 0.00101 0.00139 -0.00015 0.00001 0.00873 71 10 H 1S -0.00007 -0.00006 0.00008 0.00014 0.04562 72 2S -0.00018 -0.00014 0.00184 0.00170 0.00843 73 11 H 1S -0.00011 -0.00008 0.00009 0.00012 0.04191 74 2S 0.00038 0.00043 0.00178 0.00181 0.00559 75 12 H 1S -0.00011 -0.00008 0.00009 0.00012 0.04191 76 2S 0.00038 0.00043 0.00178 0.00181 0.00559 6 7 8 9 10 (BU)--O (AG)--O (BU)--O (BU)--O (AG)--O Eigenvalues -- -0.98110 -0.87395 -0.74115 -0.60309 -0.60226 1 1 C 1S -0.13033 -0.10994 0.03290 -0.01124 -0.00659 2 2S 0.24266 0.20557 -0.06097 0.01609 0.01050 3 2PX -0.00344 -0.01537 -0.06473 -0.13788 0.20873 4 2PY -0.02549 0.07161 -0.11253 0.24259 0.09535 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.23418 0.22847 -0.08168 0.04340 0.02337 7 3PX 0.00031 -0.00907 -0.02045 -0.07491 0.10583 8 3PY -0.00179 0.02413 -0.03890 0.10715 0.04452 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00557 0.00866 -0.01030 0.00298 0.01508 11 4YY 0.00710 -0.00563 0.00980 -0.01693 -0.00567 12 4ZZ 0.00513 0.00991 -0.00370 0.01784 -0.00694 13 4XY -0.00005 0.00092 0.00093 -0.00409 0.00421 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.05891 0.08044 -0.09479 0.04008 0.00504 17 2S 0.11429 -0.15399 0.18574 -0.08529 -0.00749 18 2PX -0.02718 -0.08348 -0.18418 -0.08902 0.25948 19 2PY 0.10533 0.13569 -0.03450 -0.21774 -0.10348 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.07233 -0.14494 0.18952 -0.06733 -0.03917 22 3PX -0.01617 -0.00635 -0.08094 -0.01881 0.10132 23 3PY 0.02221 0.03107 -0.00714 -0.09395 -0.02936 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00004 -0.01337 0.01036 0.00408 -0.00636 26 4YY 0.01218 0.00962 0.00482 -0.00463 -0.00214 27 4ZZ -0.00539 0.00534 -0.00786 0.00223 0.00127 28 4XY 0.00367 0.00473 0.01105 -0.00290 -0.01041 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.05891 0.08044 0.09479 -0.04008 0.00504 32 2S -0.11429 -0.15399 -0.18574 0.08529 -0.00749 33 2PX -0.02718 0.08348 -0.18418 -0.08902 -0.25948 34 2PY 0.10533 -0.13569 -0.03450 -0.21774 0.10348 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.07233 -0.14494 -0.18952 0.06733 -0.03917 37 3PX -0.01617 0.00635 -0.08094 -0.01881 -0.10132 38 3PY 0.02221 -0.03107 -0.00714 -0.09395 0.02936 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00004 -0.01337 -0.01036 -0.00408 -0.00636 41 4YY -0.01218 0.00962 -0.00482 0.00463 -0.00214 42 4ZZ 0.00539 0.00534 0.00786 -0.00223 0.00127 43 4XY -0.00367 0.00473 -0.01105 0.00290 -0.01041 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.13033 -0.10994 -0.03290 0.01124 -0.00659 47 2S -0.24266 0.20557 0.06097 -0.01609 0.01050 48 2PX -0.00344 0.01537 -0.06473 -0.13788 -0.20873 49 2PY -0.02549 -0.07161 -0.11253 0.24259 -0.09535 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.23418 0.22847 0.08168 -0.04340 0.02337 52 3PX 0.00031 0.00907 -0.02045 -0.07491 -0.10583 53 3PY -0.00179 -0.02413 -0.03890 0.10715 -0.04452 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00557 0.00866 0.01030 -0.00298 0.01508 56 4YY -0.00710 -0.00563 -0.00980 0.01693 -0.00567 57 4ZZ -0.00513 0.00991 0.00370 -0.01784 -0.00694 58 4XY 0.00005 0.00092 -0.00093 0.00409 0.00421 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.08307 0.09475 0.03204 -0.10446 -0.03308 62 2S -0.01928 0.03224 0.01538 -0.07533 -0.02522 63 6 H 1S -0.08110 0.08504 0.08350 0.01759 0.14539 64 2S -0.01797 0.02887 0.04960 0.01162 0.10094 65 7 H 1S -0.08307 0.09475 0.03204 -0.10446 -0.03308 66 2S -0.01928 0.03224 0.01538 -0.07533 -0.02522 67 8 H 1S -0.03159 -0.05286 -0.17810 -0.06405 -0.11770 68 2S -0.00447 -0.01265 -0.09288 -0.05474 -0.08436 69 9 H 1S 0.03159 -0.05286 0.17810 0.06405 -0.11770 70 2S 0.00447 -0.01265 0.09288 0.05474 -0.08436 71 10 H 1S 0.08110 0.08504 -0.08350 -0.01759 0.14539 72 2S 0.01797 0.02887 -0.04960 -0.01162 0.10094 73 11 H 1S 0.08307 0.09475 -0.03204 0.10446 -0.03308 74 2S 0.01928 0.03224 -0.01538 0.07533 -0.02522 75 12 H 1S 0.08307 0.09475 -0.03204 0.10446 -0.03308 76 2S 0.01928 0.03224 -0.01538 0.07533 -0.02522 11 12 13 14 15 (AU)--O (BG)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -0.56873 -0.55222 -0.51918 -0.50552 -0.47936 1 1 C 1S 0.00000 0.00000 0.00199 -0.00655 0.01986 2 2S 0.00000 0.00000 -0.00541 0.01605 -0.04456 3 2PX 0.00000 0.00000 0.27032 0.22072 0.04900 4 2PY 0.00000 0.00000 0.10368 -0.15281 0.24438 5 2PZ 0.28968 0.30735 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.00542 0.02229 -0.04300 7 3PX 0.00000 0.00000 0.16388 0.12963 0.03322 8 3PY 0.00000 0.00000 0.05688 -0.08389 0.11678 9 3PZ 0.15097 0.16300 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.01964 0.00791 0.01271 11 4YY 0.00000 0.00000 -0.00611 0.00820 -0.01390 12 4ZZ 0.00000 0.00000 -0.01215 -0.01858 0.00371 13 4XY 0.00000 0.00000 0.01597 0.01681 0.00557 14 4XZ -0.01883 -0.02080 0.00000 0.00000 0.00000 15 4YZ 0.01016 0.01355 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.01024 0.01206 0.01087 17 2S 0.00000 0.00000 0.02162 -0.02461 -0.02642 18 2PX 0.00000 0.00000 -0.08558 -0.21003 -0.16310 19 2PY 0.00000 0.00000 -0.13389 0.18235 -0.22979 20 2PZ 0.12748 0.04523 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 -0.00162 -0.01456 -0.02516 22 3PX 0.00000 0.00000 -0.07964 -0.09971 -0.10456 23 3PY 0.00000 0.00000 -0.04096 0.05806 -0.14054 24 3PZ 0.06785 0.01531 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00606 -0.00172 0.02606 26 4YY 0.00000 0.00000 -0.00200 0.00977 -0.02042 27 4ZZ 0.00000 0.00000 -0.00097 -0.00130 -0.00024 28 4XY 0.00000 0.00000 0.01316 0.01855 0.01678 29 4XZ 0.00522 -0.00235 0.00000 0.00000 0.00000 30 4YZ 0.00223 0.00886 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.01024 0.01206 0.01087 32 2S 0.00000 0.00000 -0.02162 -0.02461 -0.02642 33 2PX 0.00000 0.00000 -0.08558 0.21003 0.16310 34 2PY 0.00000 0.00000 -0.13389 -0.18235 0.22979 35 2PZ 0.12748 -0.04523 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 0.00162 -0.01456 -0.02516 37 3PX 0.00000 0.00000 -0.07964 0.09971 0.10456 38 3PY 0.00000 0.00000 -0.04096 -0.05806 0.14054 39 3PZ 0.06785 -0.01531 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 -0.00606 -0.00172 0.02606 41 4YY 0.00000 0.00000 0.00200 0.00977 -0.02042 42 4ZZ 0.00000 0.00000 0.00097 -0.00130 -0.00024 43 4XY 0.00000 0.00000 -0.01316 0.01855 0.01678 44 4XZ -0.00522 -0.00235 0.00000 0.00000 0.00000 45 4YZ -0.00223 0.00886 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 -0.00199 -0.00655 0.01986 47 2S 0.00000 0.00000 0.00541 0.01605 -0.04456 48 2PX 0.00000 0.00000 0.27032 -0.22072 -0.04900 49 2PY 0.00000 0.00000 0.10368 0.15281 -0.24438 50 2PZ 0.28968 -0.30735 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.00542 0.02229 -0.04300 52 3PX 0.00000 0.00000 0.16388 -0.12963 -0.03322 53 3PY 0.00000 0.00000 0.05688 0.08389 -0.11678 54 3PZ 0.15097 -0.16300 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 -0.01964 0.00791 0.01271 56 4YY 0.00000 0.00000 0.00611 0.00820 -0.01390 57 4ZZ 0.00000 0.00000 0.01215 -0.01858 0.00371 58 4XY 0.00000 0.00000 -0.01597 0.01681 0.00557 59 4XZ 0.01883 -0.02080 0.00000 0.00000 0.00000 60 4YZ -0.01016 0.01355 0.00000 0.00000 0.00000 61 5 H 1S 0.15061 -0.16445 0.06444 -0.10528 0.02372 62 2S 0.11866 -0.13631 0.05383 -0.09392 0.02856 63 6 H 1S 0.00000 0.00000 -0.19606 0.11809 0.08363 64 2S 0.00000 0.00000 -0.16087 0.10656 0.09290 65 7 H 1S -0.15061 0.16445 0.06444 -0.10528 0.02372 66 2S -0.11866 0.13631 0.05383 -0.09392 0.02856 67 8 H 1S 0.00000 0.00000 -0.10033 0.06961 0.17838 68 2S 0.00000 0.00000 -0.07294 0.06692 0.16703 69 9 H 1S 0.00000 0.00000 0.10033 0.06961 0.17838 70 2S 0.00000 0.00000 0.07294 0.06692 0.16703 71 10 H 1S 0.00000 0.00000 0.19606 0.11809 0.08363 72 2S 0.00000 0.00000 0.16087 0.10656 0.09290 73 11 H 1S -0.15061 -0.16445 -0.06444 -0.10528 0.02372 74 2S -0.11866 -0.13631 -0.05383 -0.09392 0.02856 75 12 H 1S 0.15061 0.16445 -0.06444 -0.10528 0.02372 76 2S 0.11866 0.13631 -0.05383 -0.09392 0.02856 16 17 18 19 20 (AU)--O (BG)--V (BU)--V (AG)--V (BU)--V Eigenvalues -- -0.33677 0.19448 0.26123 0.26307 0.27224 1 1 C 1S 0.00000 0.00000 -0.09703 -0.07838 -0.04854 2 2S 0.00000 0.00000 0.06664 0.02923 0.04027 3 2PX 0.00000 0.00000 0.06154 -0.00726 -0.14184 4 2PY 0.00000 0.00000 0.06721 0.13501 0.00452 5 2PZ -0.10672 0.02273 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 1.75225 1.63421 0.85615 7 3PX 0.00000 0.00000 0.15116 0.05876 -0.46351 8 3PY 0.00000 0.00000 0.27018 0.42935 0.04131 9 3PZ -0.06588 0.07848 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.00971 -0.00953 -0.00153 11 4YY 0.00000 0.00000 -0.00462 -0.00050 -0.00289 12 4ZZ 0.00000 0.00000 -0.00624 -0.01167 -0.00464 13 4XY 0.00000 0.00000 -0.00144 0.00415 0.00820 14 4XZ 0.01150 0.00535 0.00000 0.00000 0.00000 15 4YZ -0.01994 -0.02986 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.02084 -0.03130 -0.03039 17 2S 0.00000 0.00000 -0.01588 0.07049 0.03192 18 2PX 0.00000 0.00000 0.06279 -0.09083 -0.14262 19 2PY 0.00000 0.00000 0.01544 -0.03332 -0.08383 20 2PZ 0.35662 0.35289 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 -0.12003 0.48524 0.57885 22 3PX 0.00000 0.00000 0.41816 -0.49657 -0.32177 23 3PY 0.00000 0.00000 -0.23145 -0.37221 -0.35914 24 3PZ 0.30741 0.69446 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00023 0.01052 -0.00889 26 4YY 0.00000 0.00000 0.00764 -0.00019 0.01287 27 4ZZ 0.00000 0.00000 -0.00014 -0.00291 -0.00730 28 4XY 0.00000 0.00000 0.00179 0.00065 -0.01272 29 4XZ 0.02079 -0.01946 0.00000 0.00000 0.00000 30 4YZ -0.01684 0.01393 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 -0.02084 -0.03130 0.03039 32 2S 0.00000 0.00000 0.01588 0.07049 -0.03192 33 2PX 0.00000 0.00000 0.06279 0.09083 -0.14262 34 2PY 0.00000 0.00000 0.01544 0.03332 -0.08383 35 2PZ 0.35662 -0.35289 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 0.12003 0.48524 -0.57885 37 3PX 0.00000 0.00000 0.41816 0.49657 -0.32177 38 3PY 0.00000 0.00000 -0.23145 0.37221 -0.35914 39 3PZ 0.30741 -0.69446 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 -0.00023 0.01052 0.00889 41 4YY 0.00000 0.00000 -0.00764 -0.00019 -0.01287 42 4ZZ 0.00000 0.00000 0.00014 -0.00291 0.00730 43 4XY 0.00000 0.00000 -0.00179 0.00065 0.01272 44 4XZ -0.02079 -0.01946 0.00000 0.00000 0.00000 45 4YZ 0.01684 0.01393 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.09703 -0.07838 0.04854 47 2S 0.00000 0.00000 -0.06664 0.02923 -0.04027 48 2PX 0.00000 0.00000 0.06154 0.00726 -0.14184 49 2PY 0.00000 0.00000 0.06721 -0.13501 0.00452 50 2PZ -0.10672 -0.02273 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 -1.75225 1.63421 -0.85615 52 3PX 0.00000 0.00000 0.15116 -0.05876 -0.46351 53 3PY 0.00000 0.00000 0.27018 -0.42935 0.04131 54 3PZ -0.06588 -0.07848 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00971 -0.00953 0.00153 56 4YY 0.00000 0.00000 0.00462 -0.00050 0.00289 57 4ZZ 0.00000 0.00000 0.00624 -0.01167 0.00464 58 4XY 0.00000 0.00000 0.00144 0.00415 -0.00820 59 4XZ -0.01150 0.00535 0.00000 0.00000 0.00000 60 4YZ 0.01994 -0.02986 0.00000 0.00000 0.00000 61 5 H 1S -0.08576 0.07266 -0.00406 -0.00748 0.00640 62 2S -0.11377 0.28034 0.62343 -0.76999 0.67351 63 6 H 1S 0.00000 0.00000 0.01157 0.00846 -0.02109 64 2S 0.00000 0.00000 1.03215 -0.70909 -0.34379 65 7 H 1S 0.08576 -0.07266 -0.00406 -0.00748 0.00640 66 2S 0.11377 -0.28034 0.62343 -0.76999 0.67351 67 8 H 1S 0.00000 0.00000 -0.01407 0.03773 0.03819 68 2S 0.00000 0.00000 -0.46799 -0.74657 1.04196 69 9 H 1S 0.00000 0.00000 0.01407 0.03773 -0.03819 70 2S 0.00000 0.00000 0.46799 -0.74657 -1.04196 71 10 H 1S 0.00000 0.00000 -0.01157 0.00846 0.02109 72 2S 0.00000 0.00000 -1.03215 -0.70909 0.34379 73 11 H 1S 0.08576 0.07266 0.00406 -0.00748 -0.00640 74 2S 0.11377 0.28034 -0.62343 -0.76999 -0.67351 75 12 H 1S -0.08576 -0.07266 0.00406 -0.00748 -0.00640 76 2S -0.11377 -0.28034 -0.62343 -0.76999 -0.67351 21 22 23 24 25 (BG)--V (AG)--V (AU)--V (BU)--V (AG)--V Eigenvalues -- 0.32155 0.32323 0.33778 0.33869 0.34356 1 1 C 1S 0.00000 0.04687 0.00000 0.00375 0.05769 2 2S 0.00000 -0.03491 0.00000 0.00100 -0.02853 3 2PX 0.00000 0.16631 0.00000 0.14099 -0.15451 4 2PY 0.00000 0.00556 0.00000 -0.01427 -0.00750 5 2PZ 0.20666 0.00000 -0.25604 0.00000 0.00000 6 3S 0.00000 -0.79982 0.00000 0.00451 -1.17277 7 3PX 0.00000 0.93827 0.00000 0.88753 -0.65586 8 3PY 0.00000 0.10885 0.00000 -0.04753 0.29800 9 3PZ 1.16209 0.00000 -1.07629 0.00000 0.00000 10 4XX 0.00000 -0.00496 0.00000 -0.01206 0.00500 11 4YY 0.00000 0.00782 0.00000 0.00463 0.00872 12 4ZZ 0.00000 0.00471 0.00000 0.00982 -0.00525 13 4XY 0.00000 0.00764 0.00000 -0.00312 0.01565 14 4XZ 0.00848 0.00000 -0.00626 0.00000 0.00000 15 4YZ 0.00268 0.00000 -0.00088 0.00000 0.00000 16 2 C 1S 0.00000 -0.04225 0.00000 -0.06651 -0.05573 17 2S 0.00000 -0.01388 0.00000 0.06519 0.05755 18 2PX 0.00000 -0.14249 0.00000 -0.04931 -0.08696 19 2PY 0.00000 0.03084 0.00000 -0.09302 0.02202 20 2PZ -0.05009 0.00000 0.02981 0.00000 0.00000 21 3S 0.00000 1.12433 0.00000 1.19682 1.10814 22 3PX 0.00000 -0.76056 0.00000 -0.20492 -0.31180 23 3PY 0.00000 -0.10721 0.00000 -0.49136 0.28441 24 3PZ -0.54408 0.00000 0.19611 0.00000 0.00000 25 4XX 0.00000 -0.00533 0.00000 -0.01528 0.00268 26 4YY 0.00000 -0.01008 0.00000 0.00552 -0.00305 27 4ZZ 0.00000 -0.00007 0.00000 -0.00037 -0.00152 28 4XY 0.00000 0.00686 0.00000 0.01197 -0.01509 29 4XZ 0.01371 0.00000 -0.00297 0.00000 0.00000 30 4YZ 0.01331 0.00000 -0.00765 0.00000 0.00000 31 3 C 1S 0.00000 -0.04225 0.00000 0.06651 -0.05573 32 2S 0.00000 -0.01388 0.00000 -0.06519 0.05755 33 2PX 0.00000 0.14249 0.00000 -0.04931 0.08696 34 2PY 0.00000 -0.03084 0.00000 -0.09302 -0.02202 35 2PZ 0.05009 0.00000 0.02981 0.00000 0.00000 36 3S 0.00000 1.12433 0.00000 -1.19682 1.10814 37 3PX 0.00000 0.76056 0.00000 -0.20492 0.31180 38 3PY 0.00000 0.10721 0.00000 -0.49136 -0.28441 39 3PZ 0.54408 0.00000 0.19611 0.00000 0.00000 40 4XX 0.00000 -0.00533 0.00000 0.01528 0.00268 41 4YY 0.00000 -0.01008 0.00000 -0.00552 -0.00305 42 4ZZ 0.00000 -0.00007 0.00000 0.00037 -0.00152 43 4XY 0.00000 0.00686 0.00000 -0.01197 -0.01509 44 4XZ 0.01371 0.00000 0.00297 0.00000 0.00000 45 4YZ 0.01331 0.00000 0.00765 0.00000 0.00000 46 4 C 1S 0.00000 0.04687 0.00000 -0.00375 0.05769 47 2S 0.00000 -0.03491 0.00000 -0.00100 -0.02853 48 2PX 0.00000 -0.16631 0.00000 0.14099 0.15451 49 2PY 0.00000 -0.00556 0.00000 -0.01427 0.00750 50 2PZ -0.20666 0.00000 -0.25604 0.00000 0.00000 51 3S 0.00000 -0.79982 0.00000 -0.00451 -1.17277 52 3PX 0.00000 -0.93827 0.00000 0.88753 0.65586 53 3PY 0.00000 -0.10885 0.00000 -0.04753 -0.29800 54 3PZ -1.16209 0.00000 -1.07629 0.00000 0.00000 55 4XX 0.00000 -0.00496 0.00000 0.01206 0.00500 56 4YY 0.00000 0.00782 0.00000 -0.00463 0.00872 57 4ZZ 0.00000 0.00471 0.00000 -0.00982 -0.00525 58 4XY 0.00000 0.00764 0.00000 0.00312 0.01565 59 4XZ 0.00848 0.00000 0.00626 0.00000 0.00000 60 4YZ 0.00268 0.00000 0.00088 0.00000 0.00000 61 5 H 1S 0.02525 -0.00107 0.02008 -0.02935 -0.03631 62 2S 1.12406 0.78155 1.17114 -0.56368 -0.13794 63 6 H 1S 0.00000 -0.01410 0.00000 0.05595 0.05062 64 2S 0.00000 -0.68980 0.00000 0.98612 1.28318 65 7 H 1S -0.02525 -0.00107 -0.02008 -0.02935 -0.03631 66 2S -1.12406 0.78155 -1.17114 -0.56368 -0.13794 67 8 H 1S 0.00000 0.00737 0.00000 0.01565 -0.04823 68 2S 0.00000 -1.06360 0.00000 1.04080 -0.82264 69 9 H 1S 0.00000 0.00737 0.00000 -0.01565 -0.04823 70 2S 0.00000 -1.06360 0.00000 -1.04080 -0.82264 71 10 H 1S 0.00000 -0.01410 0.00000 -0.05595 0.05062 72 2S 0.00000 -0.68980 0.00000 -0.98612 1.28318 73 11 H 1S 0.02525 -0.00107 -0.02008 0.02935 -0.03631 74 2S 1.12406 0.78155 -1.17114 0.56368 -0.13794 75 12 H 1S -0.02525 -0.00107 0.02008 0.02935 -0.03631 76 2S -1.12406 0.78155 1.17114 0.56368 -0.13794 26 27 28 29 30 (BU)--V (AG)--V (BU)--V (AG)--V (BU)--V Eigenvalues -- 0.42811 0.46807 0.61100 0.69647 0.72165 1 1 C 1S 0.05568 0.03770 0.00315 -0.00721 -0.00177 2 2S -0.03970 0.09108 0.08288 0.03478 0.16349 3 2PX -0.04484 0.08011 -0.07480 0.32025 0.24329 4 2PY 0.15367 0.02258 -0.26911 0.11377 -0.41790 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.92908 -1.81354 0.12808 -0.35251 -0.34205 7 3PX -0.19874 -0.05076 -1.02242 -0.39092 -0.18254 8 3PY 1.45081 1.77194 -0.31613 -0.25175 0.79115 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.01522 -0.00628 -0.00807 0.05177 0.02519 11 4YY 0.02949 0.01677 0.01507 -0.04211 0.03687 12 4ZZ -0.01173 -0.00452 0.01432 -0.01818 -0.02957 13 4XY -0.01217 0.00996 -0.01985 0.04653 0.05417 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.09185 -0.03508 -0.05135 0.00721 0.03995 17 2S 0.08801 0.03468 -0.01760 0.15023 -0.06239 18 2PX 0.04458 0.09414 0.17358 0.25004 -0.06891 19 2PY 0.20809 0.19074 -0.01854 -0.30135 0.19614 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 2.02086 1.15393 3.48370 -0.00305 -0.20643 22 3PX 0.30325 0.93858 3.03345 -0.33463 -0.58201 23 3PY 0.71708 2.40348 -2.07410 0.57287 0.29413 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.02434 -0.00585 -0.00777 0.04323 -0.03138 26 4YY -0.00493 0.02139 0.05342 -0.01599 0.09752 27 4ZZ -0.00428 -0.00080 -0.01106 -0.00058 -0.02070 28 4XY 0.00711 -0.01030 -0.00287 -0.04057 -0.05959 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.09185 -0.03508 0.05135 0.00721 -0.03995 32 2S -0.08801 0.03468 0.01760 0.15023 0.06239 33 2PX 0.04458 -0.09414 0.17358 -0.25004 -0.06891 34 2PY 0.20809 -0.19074 -0.01854 0.30135 0.19614 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -2.02086 1.15393 -3.48370 -0.00305 0.20643 37 3PX 0.30325 -0.93858 3.03345 0.33463 -0.58201 38 3PY 0.71708 -2.40348 -2.07410 -0.57287 0.29413 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.02434 -0.00585 0.00777 0.04323 0.03138 41 4YY 0.00493 0.02139 -0.05342 -0.01599 -0.09752 42 4ZZ 0.00428 -0.00080 0.01106 -0.00058 0.02070 43 4XY -0.00711 -0.01030 0.00287 -0.04057 0.05959 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.05568 0.03770 -0.00315 -0.00721 0.00177 47 2S 0.03970 0.09108 -0.08288 0.03478 -0.16349 48 2PX -0.04484 -0.08011 -0.07480 -0.32025 0.24329 49 2PY 0.15367 -0.02258 -0.26911 -0.11377 -0.41790 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.92908 -1.81354 -0.12808 -0.35251 0.34205 52 3PX -0.19874 0.05076 -1.02242 0.39092 -0.18254 53 3PY 1.45081 -1.77194 -0.31613 0.25175 0.79115 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.01522 -0.00628 0.00807 0.05177 -0.02519 56 4YY -0.02949 0.01677 -0.01507 -0.04211 -0.03687 57 4ZZ 0.01173 -0.00452 -0.01432 -0.01818 0.02957 58 4XY 0.01217 0.00996 0.01985 0.04653 -0.05417 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.03248 -0.06269 -0.01694 -0.07918 0.18713 62 2S 0.28387 -0.11714 0.12876 0.08025 -0.07881 63 6 H 1S 0.07705 -0.03487 0.04211 0.32069 -0.14627 64 2S 0.03261 -0.24928 -1.08839 -0.03131 0.21564 65 7 H 1S 0.03248 -0.06269 -0.01694 -0.07918 0.18713 66 2S 0.28387 -0.11714 0.12876 0.08025 -0.07881 67 8 H 1S -0.02775 -0.02832 -0.00027 -0.06922 0.24288 68 2S 0.06942 1.38097 -0.81124 0.06958 0.08829 69 9 H 1S 0.02775 -0.02832 0.00027 -0.06922 -0.24288 70 2S -0.06942 1.38097 0.81124 0.06958 -0.08829 71 10 H 1S -0.07705 -0.03487 -0.04211 0.32069 0.14627 72 2S -0.03261 -0.24928 1.08839 -0.03131 -0.21564 73 11 H 1S -0.03248 -0.06269 0.01694 -0.07918 -0.18713 74 2S -0.28387 -0.11714 -0.12876 0.08025 0.07881 75 12 H 1S -0.03248 -0.06269 0.01694 -0.07918 -0.18713 76 2S -0.28387 -0.11714 -0.12876 0.08025 0.07881 31 32 33 34 35 (AU)--V (BG)--V (AG)--V (BU)--V (AU)--V Eigenvalues -- 0.75745 0.76714 0.81934 0.84931 0.92345 1 1 C 1S 0.00000 0.00000 0.01536 0.01548 0.00000 2 2S 0.00000 0.00000 -0.22304 -0.12340 0.00000 3 2PX 0.00000 0.00000 -0.00817 0.39118 0.00000 4 2PY 0.00000 0.00000 0.53959 0.39955 0.00000 5 2PZ -0.29679 -0.55514 0.00000 0.00000 -0.39888 6 3S 0.00000 0.00000 0.04355 0.16547 0.00000 7 3PX 0.00000 0.00000 -0.08942 -1.27917 0.00000 8 3PY 0.00000 0.00000 -0.25904 -0.64945 0.00000 9 3PZ 0.61463 1.18003 0.00000 0.00000 1.15532 10 4XX 0.00000 0.00000 -0.00772 0.04280 0.00000 11 4YY 0.00000 0.00000 -0.00503 0.00030 0.00000 12 4ZZ 0.00000 0.00000 -0.01552 -0.05299 0.00000 13 4XY 0.00000 0.00000 0.00546 0.00037 0.00000 14 4XZ 0.05074 0.07311 0.00000 0.00000 0.07999 15 4YZ -0.00946 -0.02981 0.00000 0.00000 -0.03520 16 2 C 1S 0.00000 0.00000 -0.05082 -0.08030 0.00000 17 2S 0.00000 0.00000 -0.52136 0.09819 0.00000 18 2PX 0.00000 0.00000 -0.06794 0.19684 0.00000 19 2PY 0.00000 0.00000 0.20140 -0.04349 0.00000 20 2PZ -0.57927 0.07856 0.00000 0.00000 0.48293 21 3S 0.00000 0.00000 0.78236 1.48460 0.00000 22 3PX 0.00000 0.00000 0.03636 1.20730 0.00000 23 3PY 0.00000 0.00000 0.08121 -0.82571 0.00000 24 3PZ 0.35904 -0.57537 0.00000 0.00000 -0.72314 25 4XX 0.00000 0.00000 -0.08759 -0.02931 0.00000 26 4YY 0.00000 0.00000 -0.13479 -0.06153 0.00000 27 4ZZ 0.00000 0.00000 0.05248 0.04897 0.00000 28 4XY 0.00000 0.00000 -0.02731 0.02861 0.00000 29 4XZ -0.03978 0.02434 0.00000 0.00000 0.03957 30 4YZ 0.02214 0.02482 0.00000 0.00000 -0.00110 31 3 C 1S 0.00000 0.00000 -0.05082 0.08030 0.00000 32 2S 0.00000 0.00000 -0.52136 -0.09819 0.00000 33 2PX 0.00000 0.00000 0.06794 0.19684 0.00000 34 2PY 0.00000 0.00000 -0.20140 -0.04349 0.00000 35 2PZ -0.57927 -0.07856 0.00000 0.00000 0.48293 36 3S 0.00000 0.00000 0.78236 -1.48460 0.00000 37 3PX 0.00000 0.00000 -0.03636 1.20730 0.00000 38 3PY 0.00000 0.00000 -0.08121 -0.82571 0.00000 39 3PZ 0.35904 0.57537 0.00000 0.00000 -0.72314 40 4XX 0.00000 0.00000 -0.08759 0.02931 0.00000 41 4YY 0.00000 0.00000 -0.13479 0.06153 0.00000 42 4ZZ 0.00000 0.00000 0.05248 -0.04897 0.00000 43 4XY 0.00000 0.00000 -0.02731 -0.02861 0.00000 44 4XZ 0.03978 0.02434 0.00000 0.00000 -0.03957 45 4YZ -0.02214 0.02482 0.00000 0.00000 0.00110 46 4 C 1S 0.00000 0.00000 0.01536 -0.01548 0.00000 47 2S 0.00000 0.00000 -0.22304 0.12340 0.00000 48 2PX 0.00000 0.00000 0.00817 0.39118 0.00000 49 2PY 0.00000 0.00000 -0.53959 0.39955 0.00000 50 2PZ -0.29679 0.55514 0.00000 0.00000 -0.39888 51 3S 0.00000 0.00000 0.04355 -0.16547 0.00000 52 3PX 0.00000 0.00000 0.08942 -1.27917 0.00000 53 3PY 0.00000 0.00000 0.25904 -0.64945 0.00000 54 3PZ 0.61463 -1.18003 0.00000 0.00000 1.15532 55 4XX 0.00000 0.00000 -0.00772 -0.04280 0.00000 56 4YY 0.00000 0.00000 -0.00503 -0.00030 0.00000 57 4ZZ 0.00000 0.00000 -0.01552 0.05299 0.00000 58 4XY 0.00000 0.00000 0.00546 -0.00037 0.00000 59 4XZ -0.05074 0.07311 0.00000 0.00000 -0.07999 60 4YZ 0.00946 -0.02981 0.00000 0.00000 0.03520 61 5 H 1S -0.21916 0.29630 -0.02199 0.06951 -0.27008 62 2S -0.10838 0.10829 -0.07566 0.13999 -0.18073 63 6 H 1S 0.00000 0.00000 0.06104 -0.30884 0.00000 64 2S 0.00000 0.00000 -0.05567 -0.55083 0.00000 65 7 H 1S 0.21916 -0.29630 -0.02199 0.06951 0.27008 66 2S 0.10838 -0.10829 -0.07566 0.13999 0.18073 67 8 H 1S 0.00000 0.00000 -0.31366 0.20790 0.00000 68 2S 0.00000 0.00000 0.01910 -0.18967 0.00000 69 9 H 1S 0.00000 0.00000 -0.31366 -0.20790 0.00000 70 2S 0.00000 0.00000 0.01910 0.18967 0.00000 71 10 H 1S 0.00000 0.00000 0.06104 0.30884 0.00000 72 2S 0.00000 0.00000 -0.05567 0.55083 0.00000 73 11 H 1S 0.21916 0.29630 -0.02199 -0.06951 0.27008 74 2S 0.10838 0.10829 -0.07566 -0.13999 0.18073 75 12 H 1S -0.21916 -0.29630 -0.02199 -0.06951 -0.27008 76 2S -0.10838 -0.10829 -0.07566 -0.13999 -0.18073 36 37 38 39 40 (BG)--V (AG)--V (BU)--V (AG)--V (BU)--V Eigenvalues -- 0.93076 0.94050 0.97386 1.02908 1.05088 1 1 C 1S 0.00000 -0.00052 -0.01064 -0.04884 -0.03685 2 2S 0.00000 0.05166 0.03328 0.02795 -0.07952 3 2PX 0.00000 -0.51040 0.42493 -0.03339 -0.00831 4 2PY 0.00000 0.09215 -0.19265 -0.43168 -0.17195 5 2PZ 0.05136 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.77773 -0.10084 -0.18547 -0.15820 7 3PX 0.00000 1.59363 -1.24498 -0.06825 0.08670 8 3PY 0.00000 0.20964 0.39812 1.10747 0.98828 9 3PZ -0.10508 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.05381 0.05902 0.03670 -0.01076 11 4YY 0.00000 -0.04422 -0.04405 -0.09141 -0.07943 12 4ZZ 0.00000 0.08452 -0.03588 0.00107 0.02031 13 4XY 0.00000 0.04424 -0.06260 0.02053 -0.03197 14 4XZ 0.01634 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00156 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00987 0.03505 -0.00172 -0.04340 17 2S 0.00000 -0.04908 0.09642 -0.86347 -0.20719 18 2PX 0.00000 0.37595 -0.34120 -0.07112 0.21480 19 2PY 0.00000 -0.20741 -0.29301 -0.41875 -0.66820 20 2PZ -0.81372 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 1.10627 0.36799 1.74120 0.52719 22 3PX 0.00000 -1.20436 1.35421 0.11514 -0.55550 23 3PY 0.00000 0.87513 0.35969 0.87362 1.27831 24 3PZ 1.17307 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00240 0.08874 -0.09588 -0.17319 26 4YY 0.00000 -0.00914 0.06569 -0.02825 0.02770 27 4ZZ 0.00000 -0.00787 -0.05052 -0.02509 0.04467 28 4XY 0.00000 -0.06681 0.03770 0.00262 0.04363 29 4XZ 0.01908 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.02425 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00987 -0.03505 -0.00172 0.04340 32 2S 0.00000 -0.04908 -0.09642 -0.86347 0.20719 33 2PX 0.00000 -0.37595 -0.34120 0.07112 0.21480 34 2PY 0.00000 0.20741 -0.29301 0.41875 -0.66820 35 2PZ 0.81372 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 1.10627 -0.36799 1.74120 -0.52719 37 3PX 0.00000 1.20436 1.35421 -0.11514 -0.55550 38 3PY 0.00000 -0.87513 0.35969 -0.87362 1.27831 39 3PZ -1.17307 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00240 -0.08874 -0.09588 0.17319 41 4YY 0.00000 -0.00914 -0.06569 -0.02825 -0.02770 42 4ZZ 0.00000 -0.00787 0.05052 -0.02509 -0.04467 43 4XY 0.00000 -0.06681 -0.03770 0.00262 -0.04363 44 4XZ 0.01908 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.02425 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00052 0.01064 -0.04884 0.03685 47 2S 0.00000 0.05166 -0.03328 0.02795 0.07952 48 2PX 0.00000 0.51040 0.42493 0.03339 -0.00831 49 2PY 0.00000 -0.09215 -0.19265 0.43168 -0.17195 50 2PZ -0.05136 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.77773 0.10084 -0.18547 0.15820 52 3PX 0.00000 -1.59363 -1.24498 0.06825 0.08670 53 3PY 0.00000 -0.20964 0.39812 -1.10747 0.98828 54 3PZ 0.10508 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.05381 -0.05902 0.03670 0.01076 56 4YY 0.00000 -0.04422 0.04405 -0.09141 0.07943 57 4ZZ 0.00000 0.08452 0.03588 0.00107 -0.02031 58 4XY 0.00000 0.04424 0.06260 0.02053 0.03197 59 4XZ 0.01634 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00156 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.11331 0.10324 0.02651 -0.20604 0.14163 62 2S 0.01567 0.30276 0.35165 -0.22601 0.28613 63 6 H 1S 0.00000 -0.16733 -0.00608 -0.03819 0.24128 64 2S 0.00000 -0.52685 -0.40681 -0.28544 0.21071 65 7 H 1S -0.11331 0.10324 0.02651 -0.20604 0.14163 66 2S -0.01567 0.30276 0.35165 -0.22601 0.28613 67 8 H 1S 0.00000 -0.06149 -0.43278 -0.12866 0.30582 68 2S 0.00000 -0.34913 -0.40270 -0.01111 -0.17398 69 9 H 1S 0.00000 -0.06149 0.43278 -0.12866 -0.30582 70 2S 0.00000 -0.34913 0.40270 -0.01111 0.17398 71 10 H 1S 0.00000 -0.16733 0.00608 -0.03819 -0.24128 72 2S 0.00000 -0.52685 0.40681 -0.28544 -0.21071 73 11 H 1S 0.11331 0.10324 -0.02651 -0.20604 -0.14163 74 2S 0.01567 0.30276 -0.35165 -0.22601 -0.28613 75 12 H 1S -0.11331 0.10324 -0.02651 -0.20604 -0.14163 76 2S -0.01567 0.30276 -0.35165 -0.22601 -0.28613 41 42 43 44 45 (BU)--V (AU)--V (AG)--V (BG)--V (AG)--V Eigenvalues -- 1.14271 1.14279 1.15700 1.16924 1.18518 1 1 C 1S 0.00857 0.00000 -0.00045 0.00000 0.00158 2 2S -0.18667 0.00000 0.23288 0.00000 0.39950 3 2PX -0.37654 0.00000 0.22362 0.00000 -0.49168 4 2PY 0.03751 0.00000 0.12460 0.00000 0.07118 5 2PZ 0.00000 -0.66104 0.00000 -0.62122 0.00000 6 3S 0.40413 0.00000 -1.74858 0.00000 -0.89087 7 3PX 0.16398 0.00000 -0.33466 0.00000 0.58989 8 3PY -0.15663 0.00000 0.43396 0.00000 -0.11396 9 3PZ 0.00000 1.01553 0.00000 0.81051 0.00000 10 4XX 0.04887 0.00000 -0.06200 0.00000 0.10017 11 4YY -0.01171 0.00000 -0.05002 0.00000 0.05134 12 4ZZ -0.07123 0.00000 0.12992 0.00000 -0.07190 13 4XY 0.06019 0.00000 -0.00510 0.00000 0.09247 14 4XZ 0.00000 -0.09283 0.00000 -0.12461 0.00000 15 4YZ 0.00000 0.11861 0.00000 0.09794 0.00000 16 2 C 1S -0.01416 0.00000 -0.01802 0.00000 0.00094 17 2S 0.41037 0.00000 0.27290 0.00000 0.40657 18 2PX -0.54418 0.00000 -0.49657 0.00000 -0.35625 19 2PY -0.16243 0.00000 -0.49641 0.00000 -0.09057 20 2PZ 0.00000 -0.00429 0.00000 -0.10846 0.00000 21 3S -0.21425 0.00000 -0.15413 0.00000 -0.96679 22 3PX 1.57808 0.00000 1.47755 0.00000 0.84471 23 3PY -0.18040 0.00000 2.29689 0.00000 0.39990 24 3PZ 0.00000 -0.10328 0.00000 0.23828 0.00000 25 4XX 0.00198 0.00000 0.01803 0.00000 -0.00479 26 4YY 0.06338 0.00000 -0.01202 0.00000 0.03889 27 4ZZ 0.05220 0.00000 0.05828 0.00000 0.03406 28 4XY -0.11904 0.00000 -0.01475 0.00000 -0.05719 29 4XZ 0.00000 0.02879 0.00000 -0.01885 0.00000 30 4YZ 0.00000 -0.09738 0.00000 -0.06615 0.00000 31 3 C 1S 0.01416 0.00000 -0.01802 0.00000 0.00094 32 2S -0.41037 0.00000 0.27290 0.00000 0.40657 33 2PX -0.54418 0.00000 0.49657 0.00000 0.35625 34 2PY -0.16243 0.00000 0.49641 0.00000 0.09057 35 2PZ 0.00000 -0.00429 0.00000 0.10846 0.00000 36 3S 0.21425 0.00000 -0.15413 0.00000 -0.96679 37 3PX 1.57808 0.00000 -1.47755 0.00000 -0.84471 38 3PY -0.18040 0.00000 -2.29689 0.00000 -0.39990 39 3PZ 0.00000 -0.10328 0.00000 -0.23828 0.00000 40 4XX -0.00198 0.00000 0.01803 0.00000 -0.00479 41 4YY -0.06338 0.00000 -0.01202 0.00000 0.03889 42 4ZZ -0.05220 0.00000 0.05828 0.00000 0.03406 43 4XY 0.11904 0.00000 -0.01475 0.00000 -0.05719 44 4XZ 0.00000 -0.02879 0.00000 -0.01885 0.00000 45 4YZ 0.00000 0.09738 0.00000 -0.06615 0.00000 46 4 C 1S -0.00857 0.00000 -0.00045 0.00000 0.00158 47 2S 0.18667 0.00000 0.23288 0.00000 0.39950 48 2PX -0.37654 0.00000 -0.22362 0.00000 0.49168 49 2PY 0.03751 0.00000 -0.12460 0.00000 -0.07118 50 2PZ 0.00000 -0.66104 0.00000 0.62122 0.00000 51 3S -0.40413 0.00000 -1.74858 0.00000 -0.89087 52 3PX 0.16398 0.00000 0.33466 0.00000 -0.58989 53 3PY -0.15663 0.00000 -0.43396 0.00000 0.11396 54 3PZ 0.00000 1.01553 0.00000 -0.81051 0.00000 55 4XX -0.04887 0.00000 -0.06200 0.00000 0.10017 56 4YY 0.01171 0.00000 -0.05002 0.00000 0.05134 57 4ZZ 0.07123 0.00000 0.12992 0.00000 -0.07190 58 4XY -0.06019 0.00000 -0.00510 0.00000 0.09247 59 4XZ 0.00000 0.09283 0.00000 -0.12461 0.00000 60 4YZ 0.00000 -0.11861 0.00000 0.09794 0.00000 61 5 H 1S 0.10850 0.45335 0.16249 -0.48201 -0.27820 62 2S -0.18389 -0.96114 -0.12702 0.93171 0.68256 63 6 H 1S -0.34909 0.00000 -0.35432 0.00000 0.39606 64 2S 0.48736 0.00000 0.62300 0.00000 -0.68055 65 7 H 1S 0.10850 -0.45335 0.16249 0.48201 -0.27820 66 2S -0.18389 0.96114 -0.12702 -0.93171 0.68256 67 8 H 1S 0.31826 0.00000 -0.25582 0.00000 -0.22233 68 2S -1.31829 0.00000 1.45944 0.00000 1.00642 69 9 H 1S -0.31826 0.00000 -0.25582 0.00000 -0.22233 70 2S 1.31829 0.00000 1.45944 0.00000 1.00642 71 10 H 1S 0.34909 0.00000 -0.35432 0.00000 0.39606 72 2S -0.48736 0.00000 0.62300 0.00000 -0.68055 73 11 H 1S -0.10850 -0.45335 0.16249 -0.48201 -0.27820 74 2S 0.18389 0.96114 -0.12702 0.93171 0.68256 75 12 H 1S -0.10850 0.45335 0.16249 0.48201 -0.27820 76 2S 0.18389 -0.96114 -0.12702 -0.93171 0.68256 46 47 48 49 50 (BU)--V (BU)--V (AG)--V (BU)--V (AG)--V Eigenvalues -- 1.21456 1.23135 1.24159 1.39618 1.45695 1 1 C 1S -0.01577 0.02071 0.02951 -0.03770 -0.08569 2 2S 0.08400 -0.96813 -0.87863 -0.46321 -1.18306 3 2PX -0.41090 0.00463 -0.11505 0.06855 -0.09318 4 2PY -0.06040 -0.37881 -0.31839 0.11618 0.19871 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.18152 2.01262 1.64378 1.10652 3.17641 7 3PX 0.43309 0.15918 0.17373 -0.87683 -0.02810 8 3PY 0.23707 0.58465 0.55250 -0.08332 -0.39810 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.13330 -0.01827 -0.00249 -0.02539 -0.04355 11 4YY -0.02304 -0.13019 -0.11949 -0.09288 -0.05419 12 4ZZ -0.11011 -0.01791 -0.02316 0.01261 -0.11889 13 4XY 0.02570 0.00557 0.02710 0.01749 -0.03148 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00107 -0.00968 -0.01200 -0.03617 0.02584 17 2S -0.28824 -0.05735 0.11097 -1.34271 0.32310 18 2PX 0.35282 0.14605 -0.15836 -0.38089 -0.07835 19 2PY -0.09326 -0.02868 -0.06242 0.17665 -0.15824 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.92786 -0.31768 -0.32248 6.04462 -1.62143 22 3PX -0.33569 -0.67625 0.45762 3.06488 0.58366 23 3PY 0.08372 0.25635 0.43692 -1.95951 0.02127 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.03994 0.00224 -0.00341 0.02240 0.12671 26 4YY -0.04234 -0.05419 -0.02478 -0.13457 -0.00213 27 4ZZ -0.04577 0.01452 0.04411 -0.03844 -0.09212 28 4XY 0.06831 0.02702 -0.03605 -0.13117 0.03793 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00107 0.00968 -0.01200 0.03617 0.02584 32 2S 0.28824 0.05735 0.11097 1.34271 0.32310 33 2PX 0.35282 0.14605 0.15836 -0.38089 0.07835 34 2PY -0.09326 -0.02868 0.06242 0.17665 0.15824 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.92786 0.31768 -0.32248 -6.04462 -1.62143 37 3PX -0.33569 -0.67625 -0.45762 3.06488 -0.58366 38 3PY 0.08372 0.25635 -0.43692 -1.95951 -0.02127 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.03994 -0.00224 -0.00341 -0.02240 0.12671 41 4YY 0.04234 0.05419 -0.02478 0.13457 -0.00213 42 4ZZ 0.04577 -0.01452 0.04411 0.03844 -0.09212 43 4XY -0.06831 -0.02702 -0.03605 0.13117 0.03793 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.01577 -0.02071 0.02951 0.03770 -0.08569 47 2S -0.08400 0.96813 -0.87863 0.46321 -1.18306 48 2PX -0.41090 0.00463 0.11505 0.06855 0.09318 49 2PY -0.06040 -0.37881 0.31839 0.11618 -0.19871 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.18152 -2.01262 1.64378 -1.10652 3.17641 52 3PX 0.43309 0.15918 -0.17373 -0.87683 0.02810 53 3PY 0.23707 0.58465 -0.55250 -0.08332 0.39810 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.13330 0.01827 -0.00249 0.02539 -0.04355 56 4YY 0.02304 0.13019 -0.11949 0.09288 -0.05419 57 4ZZ 0.11011 0.01791 -0.02316 -0.01261 -0.11889 58 4XY -0.02570 -0.00557 0.02710 -0.01749 -0.03148 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.32088 -0.35585 0.34397 0.16079 -0.37720 62 2S -0.36698 0.73143 -0.59710 0.33786 -0.35557 63 6 H 1S -0.43830 -0.36189 0.45953 0.10512 -0.26157 64 2S 0.79899 0.87057 -0.95868 -0.34044 -0.49156 65 7 H 1S 0.32088 -0.35585 0.34397 0.16079 -0.37720 66 2S -0.36698 0.73143 -0.59710 0.33786 -0.35557 67 8 H 1S -0.41712 -0.02055 -0.15890 0.03726 0.25284 68 2S 0.79628 0.37241 0.66887 -0.11220 0.32983 69 9 H 1S 0.41712 0.02055 -0.15890 -0.03726 0.25284 70 2S -0.79628 -0.37241 0.66887 0.11220 0.32983 71 10 H 1S 0.43830 0.36189 0.45953 -0.10512 -0.26157 72 2S -0.79899 -0.87057 -0.95868 0.34044 -0.49156 73 11 H 1S -0.32088 0.35585 0.34397 -0.16079 -0.37720 74 2S 0.36698 -0.73143 -0.59710 -0.33786 -0.35557 75 12 H 1S -0.32088 0.35585 0.34397 -0.16079 -0.37720 76 2S 0.36698 -0.73143 -0.59710 -0.33786 -0.35557 51 52 53 54 55 (AG)--V (AU)--V (BU)--V (BG)--V (AU)--V Eigenvalues -- 1.53327 1.64763 1.65318 1.74340 1.94674 1 1 C 1S -0.05403 0.00000 -0.10682 0.00000 0.00000 2 2S -0.46045 0.00000 -1.32173 0.00000 0.00000 3 2PX 0.17288 0.00000 0.00919 0.00000 0.00000 4 2PY -0.21523 0.00000 0.11737 0.00000 0.00000 5 2PZ 0.00000 0.14433 0.00000 -0.06415 -0.05785 6 3S 3.87033 0.00000 4.74349 0.00000 0.00000 7 3PX 0.32541 0.00000 0.16768 0.00000 0.00000 8 3PY -1.00866 0.00000 -1.27469 0.00000 0.00000 9 3PZ 0.00000 -0.09834 0.00000 -0.15746 -0.02740 10 4XX -0.10338 0.00000 -0.14093 0.00000 0.00000 11 4YY 0.10356 0.00000 0.03645 0.00000 0.00000 12 4ZZ -0.06006 0.00000 -0.06360 0.00000 0.00000 13 4XY 0.10668 0.00000 0.06139 0.00000 0.00000 14 4XZ 0.00000 0.23047 0.00000 -0.22616 -0.14591 15 4YZ 0.00000 0.28504 0.00000 -0.37393 -0.36251 16 2 C 1S 0.02119 0.00000 0.05460 0.00000 0.00000 17 2S 0.48267 0.00000 0.78007 0.00000 0.00000 18 2PX 0.11317 0.00000 0.10114 0.00000 0.00000 19 2PY 0.21281 0.00000 0.14281 0.00000 0.00000 20 2PZ 0.00000 -0.10656 0.00000 -0.06751 -0.12809 21 3S -1.60379 0.00000 -4.16565 0.00000 0.00000 22 3PX -2.02713 0.00000 -0.57624 0.00000 0.00000 23 3PY -3.72519 0.00000 -1.22596 0.00000 0.00000 24 3PZ 0.00000 0.02962 0.00000 0.01290 0.01083 25 4XX -0.03621 0.00000 0.03680 0.00000 0.00000 26 4YY 0.08760 0.00000 0.03434 0.00000 0.00000 27 4ZZ -0.03842 0.00000 -0.02197 0.00000 0.00000 28 4XY -0.11296 0.00000 0.03991 0.00000 0.00000 29 4XZ 0.00000 0.35008 0.00000 0.21465 0.53091 30 4YZ 0.00000 -0.33660 0.00000 0.43390 0.18239 31 3 C 1S 0.02119 0.00000 -0.05460 0.00000 0.00000 32 2S 0.48267 0.00000 -0.78007 0.00000 0.00000 33 2PX -0.11317 0.00000 0.10114 0.00000 0.00000 34 2PY -0.21281 0.00000 0.14281 0.00000 0.00000 35 2PZ 0.00000 -0.10656 0.00000 0.06751 -0.12809 36 3S -1.60379 0.00000 4.16565 0.00000 0.00000 37 3PX 2.02713 0.00000 -0.57624 0.00000 0.00000 38 3PY 3.72519 0.00000 -1.22596 0.00000 0.00000 39 3PZ 0.00000 0.02962 0.00000 -0.01290 0.01083 40 4XX -0.03621 0.00000 -0.03680 0.00000 0.00000 41 4YY 0.08760 0.00000 -0.03434 0.00000 0.00000 42 4ZZ -0.03842 0.00000 0.02197 0.00000 0.00000 43 4XY -0.11296 0.00000 -0.03991 0.00000 0.00000 44 4XZ 0.00000 -0.35008 0.00000 0.21465 -0.53091 45 4YZ 0.00000 0.33660 0.00000 0.43390 -0.18239 46 4 C 1S -0.05403 0.00000 0.10682 0.00000 0.00000 47 2S -0.46045 0.00000 1.32173 0.00000 0.00000 48 2PX -0.17288 0.00000 0.00919 0.00000 0.00000 49 2PY 0.21523 0.00000 0.11737 0.00000 0.00000 50 2PZ 0.00000 0.14433 0.00000 0.06415 -0.05785 51 3S 3.87033 0.00000 -4.74349 0.00000 0.00000 52 3PX -0.32541 0.00000 0.16768 0.00000 0.00000 53 3PY 1.00866 0.00000 -1.27469 0.00000 0.00000 54 3PZ 0.00000 -0.09834 0.00000 0.15746 -0.02740 55 4XX -0.10338 0.00000 0.14093 0.00000 0.00000 56 4YY 0.10356 0.00000 -0.03645 0.00000 0.00000 57 4ZZ -0.06006 0.00000 0.06360 0.00000 0.00000 58 4XY 0.10668 0.00000 -0.06139 0.00000 0.00000 59 4XZ 0.00000 -0.23047 0.00000 -0.22616 0.14591 60 4YZ 0.00000 -0.28504 0.00000 -0.37393 0.36251 61 5 H 1S -0.12396 -0.10425 0.37400 -0.10723 0.08263 62 2S -0.17520 0.14617 0.33043 -0.03101 -0.01109 63 6 H 1S -0.34125 0.00000 0.41335 0.00000 0.00000 64 2S -0.39769 0.00000 0.36576 0.00000 0.00000 65 7 H 1S -0.12396 0.10425 0.37400 0.10723 -0.08263 66 2S -0.17520 -0.14617 0.33043 0.03101 0.01109 67 8 H 1S -0.72706 0.00000 -0.16904 0.00000 0.00000 68 2S -1.04047 0.00000 0.05428 0.00000 0.00000 69 9 H 1S -0.72706 0.00000 0.16904 0.00000 0.00000 70 2S -1.04047 0.00000 -0.05428 0.00000 0.00000 71 10 H 1S -0.34125 0.00000 -0.41335 0.00000 0.00000 72 2S -0.39769 0.00000 -0.36576 0.00000 0.00000 73 11 H 1S -0.12396 0.10425 -0.37400 -0.10723 -0.08263 74 2S -0.17520 -0.14617 -0.33043 -0.03101 0.01109 75 12 H 1S -0.12396 -0.10425 -0.37400 0.10723 0.08263 76 2S -0.17520 0.14617 -0.33043 0.03101 -0.01109 56 57 58 59 60 (AG)--V (BU)--V (BU)--V (BG)--V (AG)--V Eigenvalues -- 2.05547 2.11041 2.18535 2.22750 2.26277 1 1 C 1S -0.01369 -0.00876 0.03396 0.00000 -0.03524 2 2S -0.11554 0.27049 -0.01071 0.00000 -0.07124 3 2PX 0.09659 0.07951 0.05267 0.00000 -0.01116 4 2PY -0.01083 -0.14478 0.17992 0.00000 -0.19169 5 2PZ 0.00000 0.00000 0.00000 0.00150 0.00000 6 3S 0.45363 -0.30488 -0.81733 0.00000 1.52029 7 3PX -0.57923 -0.56134 -0.52070 0.00000 0.25624 8 3PY -0.12836 0.12198 0.12342 0.00000 -0.33075 9 3PZ 0.00000 0.00000 0.00000 -0.49538 0.00000 10 4XX -0.23598 -0.16990 -0.32852 0.00000 0.29484 11 4YY -0.05941 -0.20045 0.28447 0.00000 -0.31014 12 4ZZ 0.30540 0.38361 0.02535 0.00000 0.06209 13 4XY 0.49848 0.49331 0.25291 0.00000 -0.23193 14 4XZ 0.00000 0.00000 0.00000 0.42172 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.33820 0.00000 16 2 C 1S 0.01407 -0.01092 -0.01060 0.00000 0.02628 17 2S -0.03161 0.22322 -0.39826 0.00000 0.54252 18 2PX -0.08782 0.06547 0.08326 0.00000 0.14245 19 2PY 0.13350 -0.10492 -0.12815 0.00000 0.20986 20 2PZ 0.00000 0.00000 0.00000 0.01171 0.00000 21 3S -0.83933 0.83948 1.81130 0.00000 -1.06452 22 3PX 1.04002 1.10925 1.05907 0.00000 -0.72321 23 3PY -0.02820 -0.32343 0.20062 0.00000 -1.38914 24 3PZ 0.00000 0.00000 0.00000 0.50264 0.00000 25 4XX -0.10207 0.16740 -0.40212 0.00000 -0.06394 26 4YY -0.09525 -0.27206 0.35354 0.00000 -0.37164 27 4ZZ 0.20029 0.15925 0.01287 0.00000 0.50753 28 4XY -0.24858 -0.10823 -0.19319 0.00000 -0.11072 29 4XZ 0.00000 0.00000 0.00000 0.47038 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.25118 0.00000 31 3 C 1S 0.01407 0.01092 0.01060 0.00000 0.02628 32 2S -0.03161 -0.22322 0.39826 0.00000 0.54252 33 2PX 0.08782 0.06547 0.08326 0.00000 -0.14245 34 2PY -0.13350 -0.10492 -0.12815 0.00000 -0.20986 35 2PZ 0.00000 0.00000 0.00000 -0.01171 0.00000 36 3S -0.83933 -0.83948 -1.81130 0.00000 -1.06452 37 3PX -1.04002 1.10925 1.05907 0.00000 0.72321 38 3PY 0.02820 -0.32343 0.20062 0.00000 1.38914 39 3PZ 0.00000 0.00000 0.00000 -0.50264 0.00000 40 4XX -0.10207 -0.16740 0.40212 0.00000 -0.06394 41 4YY -0.09525 0.27206 -0.35354 0.00000 -0.37164 42 4ZZ 0.20029 -0.15925 -0.01287 0.00000 0.50753 43 4XY -0.24858 0.10823 0.19319 0.00000 -0.11072 44 4XZ 0.00000 0.00000 0.00000 0.47038 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.25118 0.00000 46 4 C 1S -0.01369 0.00876 -0.03396 0.00000 -0.03524 47 2S -0.11554 -0.27049 0.01071 0.00000 -0.07124 48 2PX -0.09659 0.07951 0.05267 0.00000 0.01116 49 2PY 0.01083 -0.14478 0.17992 0.00000 0.19169 50 2PZ 0.00000 0.00000 0.00000 -0.00150 0.00000 51 3S 0.45363 0.30488 0.81733 0.00000 1.52029 52 3PX 0.57923 -0.56134 -0.52070 0.00000 -0.25624 53 3PY 0.12836 0.12198 0.12342 0.00000 0.33075 54 3PZ 0.00000 0.00000 0.00000 0.49538 0.00000 55 4XX -0.23598 0.16990 0.32852 0.00000 0.29484 56 4YY -0.05941 0.20045 -0.28447 0.00000 -0.31014 57 4ZZ 0.30540 -0.38361 -0.02535 0.00000 0.06209 58 4XY 0.49848 -0.49331 -0.25291 0.00000 -0.23193 59 4XZ 0.00000 0.00000 0.00000 0.42172 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.33820 0.00000 61 5 H 1S -0.08166 0.07832 -0.12369 -0.17562 -0.19008 62 2S -0.12232 0.03651 0.07513 -0.11659 0.02178 63 6 H 1S -0.02275 0.02354 -0.23855 0.00000 -0.21030 64 2S 0.19281 -0.33746 -0.18691 0.00000 -0.18580 65 7 H 1S -0.08166 0.07832 -0.12369 0.17562 -0.19008 66 2S -0.12232 0.03651 0.07513 0.11659 0.02178 67 8 H 1S 0.49861 -0.10628 -0.44364 0.00000 0.02543 68 2S 0.36748 -0.37952 -0.13628 0.00000 -0.38232 69 9 H 1S 0.49861 0.10628 0.44364 0.00000 0.02543 70 2S 0.36748 0.37952 0.13628 0.00000 -0.38232 71 10 H 1S -0.02275 -0.02354 0.23855 0.00000 -0.21030 72 2S 0.19281 0.33746 0.18691 0.00000 -0.18580 73 11 H 1S -0.08166 -0.07832 0.12369 -0.17562 -0.19008 74 2S -0.12232 -0.03651 -0.07513 -0.11659 0.02178 75 12 H 1S -0.08166 -0.07832 0.12369 0.17562 -0.19008 76 2S -0.12232 -0.03651 -0.07513 0.11659 0.02178 61 62 63 64 65 (AG)--V (AU)--V (BU)--V (BG)--V (AG)--V Eigenvalues -- 2.36802 2.41643 2.55880 2.62149 2.63212 1 1 C 1S -0.01637 0.00000 -0.00095 0.00000 0.02081 2 2S -0.26122 0.00000 -0.01614 0.00000 0.19793 3 2PX -0.08352 0.00000 0.10483 0.00000 -0.04608 4 2PY 0.00845 0.00000 0.01741 0.00000 0.04933 5 2PZ 0.00000 -0.06336 0.00000 -0.10948 0.00000 6 3S 1.10237 0.00000 0.11661 0.00000 -0.60954 7 3PX -0.11712 0.00000 0.34863 0.00000 -0.23128 8 3PY -0.41346 0.00000 0.00904 0.00000 0.49339 9 3PZ 0.00000 -0.52259 0.00000 -0.22218 0.00000 10 4XX -0.41121 0.00000 0.61595 0.00000 -0.01473 11 4YY 0.13401 0.00000 -0.17119 0.00000 -0.56284 12 4ZZ 0.26724 0.00000 -0.43401 0.00000 0.58485 13 4XY -0.09667 0.00000 0.23467 0.00000 0.00399 14 4XZ 0.00000 0.58661 0.00000 0.59944 0.00000 15 4YZ 0.00000 0.12574 0.00000 -0.50267 0.00000 16 2 C 1S 0.03783 0.00000 0.00191 0.00000 -0.04212 17 2S 0.35645 0.00000 0.15261 0.00000 0.01035 18 2PX 0.20840 0.00000 0.18528 0.00000 -0.04136 19 2PY -0.17627 0.00000 0.07689 0.00000 0.33485 20 2PZ 0.00000 0.01521 0.00000 -0.06072 0.00000 21 3S -0.82985 0.00000 -0.27419 0.00000 0.64982 22 3PX -0.49989 0.00000 -0.09561 0.00000 0.02505 23 3PY -0.60612 0.00000 -0.04858 0.00000 0.04719 24 3PZ 0.00000 0.19540 0.00000 0.01353 0.00000 25 4XX -0.34414 0.00000 -0.16597 0.00000 0.30863 26 4YY 0.16374 0.00000 0.02018 0.00000 0.07583 27 4ZZ 0.36998 0.00000 0.20661 0.00000 -0.39956 28 4XY 0.38273 0.00000 -0.34167 0.00000 0.25824 29 4XZ 0.00000 0.07571 0.00000 -0.19826 0.00000 30 4YZ 0.00000 0.47836 0.00000 -0.06969 0.00000 31 3 C 1S 0.03783 0.00000 -0.00191 0.00000 -0.04212 32 2S 0.35645 0.00000 -0.15261 0.00000 0.01035 33 2PX -0.20840 0.00000 0.18528 0.00000 0.04136 34 2PY 0.17627 0.00000 0.07689 0.00000 -0.33485 35 2PZ 0.00000 0.01521 0.00000 0.06072 0.00000 36 3S -0.82985 0.00000 0.27419 0.00000 0.64982 37 3PX 0.49989 0.00000 -0.09561 0.00000 -0.02505 38 3PY 0.60612 0.00000 -0.04858 0.00000 -0.04719 39 3PZ 0.00000 0.19540 0.00000 -0.01353 0.00000 40 4XX -0.34414 0.00000 0.16597 0.00000 0.30863 41 4YY 0.16374 0.00000 -0.02018 0.00000 0.07583 42 4ZZ 0.36998 0.00000 -0.20661 0.00000 -0.39956 43 4XY 0.38273 0.00000 0.34167 0.00000 0.25824 44 4XZ 0.00000 -0.07571 0.00000 -0.19826 0.00000 45 4YZ 0.00000 -0.47836 0.00000 -0.06969 0.00000 46 4 C 1S -0.01637 0.00000 0.00095 0.00000 0.02081 47 2S -0.26122 0.00000 0.01614 0.00000 0.19793 48 2PX 0.08352 0.00000 0.10483 0.00000 0.04608 49 2PY -0.00845 0.00000 0.01741 0.00000 -0.04933 50 2PZ 0.00000 -0.06336 0.00000 0.10948 0.00000 51 3S 1.10237 0.00000 -0.11661 0.00000 -0.60954 52 3PX 0.11712 0.00000 0.34863 0.00000 0.23128 53 3PY 0.41346 0.00000 0.00904 0.00000 -0.49339 54 3PZ 0.00000 -0.52259 0.00000 0.22218 0.00000 55 4XX -0.41121 0.00000 -0.61595 0.00000 -0.01473 56 4YY 0.13401 0.00000 0.17119 0.00000 -0.56284 57 4ZZ 0.26724 0.00000 0.43401 0.00000 0.58485 58 4XY -0.09667 0.00000 -0.23467 0.00000 0.00399 59 4XZ 0.00000 -0.58661 0.00000 0.59944 0.00000 60 4YZ 0.00000 -0.12574 0.00000 -0.50267 0.00000 61 5 H 1S -0.18189 0.33921 -0.18797 -0.46272 -0.19202 62 2S -0.04740 0.08397 0.00281 0.09768 0.01710 63 6 H 1S 0.28166 0.00000 0.53665 0.00000 0.17176 64 2S -0.11515 0.00000 -0.02945 0.00000 0.00630 65 7 H 1S -0.18189 -0.33921 -0.18797 0.46272 -0.19202 66 2S -0.04740 -0.08397 0.00281 -0.09768 0.01710 67 8 H 1S -0.06501 0.00000 -0.27269 0.00000 -0.34239 68 2S -0.15004 0.00000 0.05120 0.00000 0.07624 69 9 H 1S -0.06501 0.00000 0.27269 0.00000 -0.34239 70 2S -0.15004 0.00000 -0.05120 0.00000 0.07624 71 10 H 1S 0.28166 0.00000 -0.53665 0.00000 0.17176 72 2S -0.11515 0.00000 0.02945 0.00000 0.00630 73 11 H 1S -0.18189 -0.33921 0.18797 -0.46272 -0.19202 74 2S -0.04740 -0.08397 -0.00281 0.09768 0.01710 75 12 H 1S -0.18189 0.33921 0.18797 0.46272 -0.19202 76 2S -0.04740 0.08397 -0.00281 -0.09768 0.01710 66 67 68 69 70 (BU)--V (AU)--V (AG)--V (BG)--V (BU)--V Eigenvalues -- 2.63320 2.71125 2.75699 2.80373 3.00169 1 1 C 1S -0.00120 0.00000 0.01610 0.00000 0.06788 2 2S -0.02425 0.00000 -0.00738 0.00000 0.07621 3 2PX 0.03823 0.00000 0.02603 0.00000 -0.00332 4 2PY -0.00298 0.00000 0.12183 0.00000 0.31660 5 2PZ 0.00000 0.05860 0.00000 0.02461 0.00000 6 3S -0.02155 0.00000 -0.68811 0.00000 -1.69055 7 3PX -0.12778 0.00000 0.28561 0.00000 -0.25791 8 3PY -0.24339 0.00000 0.32995 0.00000 0.88014 9 3PZ 0.00000 0.10690 0.00000 0.06618 0.00000 10 4XX 0.02722 0.00000 0.52278 0.00000 0.33140 11 4YY 0.36033 0.00000 -0.24609 0.00000 -0.62568 12 4ZZ -0.39099 0.00000 -0.25255 0.00000 0.42319 13 4XY 0.39868 0.00000 0.48655 0.00000 0.11535 14 4XZ 0.00000 -0.42271 0.00000 -0.08121 0.00000 15 4YZ 0.00000 0.58947 0.00000 -0.27695 0.00000 16 2 C 1S -0.03412 0.00000 0.00440 0.00000 -0.09626 17 2S -0.39229 0.00000 0.13834 0.00000 -0.14514 18 2PX 0.06237 0.00000 0.13725 0.00000 0.09905 19 2PY -0.33950 0.00000 -0.03911 0.00000 0.15177 20 2PZ 0.00000 0.05125 0.00000 0.10868 0.00000 21 3S 2.27534 0.00000 0.35436 0.00000 3.13489 22 3PX 1.10820 0.00000 -0.00869 0.00000 0.79188 23 3PY -0.75860 0.00000 0.82632 0.00000 0.41640 24 3PZ 0.00000 0.01460 0.00000 0.12955 0.00000 25 4XX 0.50556 0.00000 -0.12101 0.00000 -0.06681 26 4YY -0.02238 0.00000 0.21044 0.00000 0.60466 27 4ZZ -0.44599 0.00000 0.08729 0.00000 -0.67948 28 4XY 0.10361 0.00000 0.41524 0.00000 -0.01069 29 4XZ 0.00000 0.15834 0.00000 0.63516 0.00000 30 4YZ 0.00000 0.40103 0.00000 -0.59819 0.00000 31 3 C 1S 0.03412 0.00000 0.00440 0.00000 0.09626 32 2S 0.39229 0.00000 0.13834 0.00000 0.14514 33 2PX 0.06237 0.00000 -0.13725 0.00000 0.09905 34 2PY -0.33950 0.00000 0.03911 0.00000 0.15177 35 2PZ 0.00000 0.05125 0.00000 -0.10868 0.00000 36 3S -2.27534 0.00000 0.35436 0.00000 -3.13489 37 3PX 1.10820 0.00000 0.00869 0.00000 0.79188 38 3PY -0.75860 0.00000 -0.82632 0.00000 0.41640 39 3PZ 0.00000 0.01460 0.00000 -0.12955 0.00000 40 4XX -0.50556 0.00000 -0.12101 0.00000 0.06681 41 4YY 0.02238 0.00000 0.21044 0.00000 -0.60466 42 4ZZ 0.44599 0.00000 0.08729 0.00000 0.67948 43 4XY -0.10361 0.00000 0.41524 0.00000 0.01069 44 4XZ 0.00000 -0.15834 0.00000 0.63516 0.00000 45 4YZ 0.00000 -0.40103 0.00000 -0.59819 0.00000 46 4 C 1S 0.00120 0.00000 0.01610 0.00000 -0.06788 47 2S 0.02425 0.00000 -0.00738 0.00000 -0.07621 48 2PX 0.03823 0.00000 -0.02603 0.00000 -0.00332 49 2PY -0.00298 0.00000 -0.12183 0.00000 0.31660 50 2PZ 0.00000 0.05860 0.00000 -0.02461 0.00000 51 3S 0.02155 0.00000 -0.68811 0.00000 1.69055 52 3PX -0.12778 0.00000 -0.28561 0.00000 -0.25791 53 3PY -0.24339 0.00000 -0.32995 0.00000 0.88014 54 3PZ 0.00000 0.10690 0.00000 -0.06618 0.00000 55 4XX -0.02722 0.00000 0.52278 0.00000 -0.33140 56 4YY -0.36033 0.00000 -0.24609 0.00000 0.62568 57 4ZZ 0.39099 0.00000 -0.25255 0.00000 -0.42319 58 4XY -0.39868 0.00000 0.48655 0.00000 -0.11535 59 4XZ 0.00000 0.42271 0.00000 -0.08121 0.00000 60 4YZ 0.00000 -0.58947 0.00000 -0.27695 0.00000 61 5 H 1S -0.22292 -0.36295 0.19204 -0.01245 0.02642 62 2S 0.05168 0.09909 -0.01410 0.04106 -0.00195 63 6 H 1S 0.20553 0.00000 -0.45365 0.00000 0.00527 64 2S -0.26967 0.00000 0.09500 0.00000 -0.14611 65 7 H 1S -0.22292 0.36295 0.19204 0.01245 0.02642 66 2S 0.05168 -0.09909 -0.01410 -0.04106 -0.00195 67 8 H 1S 0.41591 0.00000 -0.06734 0.00000 0.12646 68 2S -0.23435 0.00000 0.19801 0.00000 -0.07465 69 9 H 1S -0.41591 0.00000 -0.06734 0.00000 -0.12646 70 2S 0.23435 0.00000 0.19801 0.00000 0.07465 71 10 H 1S -0.20553 0.00000 -0.45365 0.00000 -0.00527 72 2S 0.26967 0.00000 0.09500 0.00000 0.14611 73 11 H 1S 0.22292 0.36295 0.19204 -0.01245 -0.02642 74 2S -0.05168 -0.09909 -0.01410 0.04106 0.00195 75 12 H 1S 0.22292 -0.36295 0.19204 0.01245 -0.02642 76 2S -0.05168 0.09909 -0.01410 -0.04106 0.00195 71 72 73 74 75 (BU)--V (AG)--V (AG)--V (BU)--V (AG)--V Eigenvalues -- 3.20195 3.29976 4.54164 4.61992 4.74742 1 1 C 1S -0.00455 0.04599 -0.18791 -0.29084 -0.29094 2 2S 0.00043 -0.19697 1.16739 1.65054 1.70273 3 2PX 0.02470 0.03078 0.00732 0.00408 -0.00472 4 2PY -0.02759 0.30855 -0.05928 -0.01977 0.11142 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.14085 -0.82909 0.49241 1.45083 1.76549 7 3PX -0.22520 0.04982 -0.09115 -0.07768 0.06387 8 3PY -0.16718 0.42442 0.18579 0.00859 -0.09645 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.14419 0.32291 -0.74693 -1.09649 -1.08498 11 4YY 0.09277 -0.40851 -0.60736 -1.01746 -1.29370 12 4ZZ 0.05954 0.24445 -0.74761 -1.13023 -1.09774 13 4XY -0.27197 -0.19112 0.02419 0.02044 -0.02364 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.05139 -0.04547 -0.27700 -0.20383 0.18323 17 2S 0.32707 0.06106 1.85149 1.11961 -1.19138 18 2PX 0.59281 -0.05172 0.05709 -0.16099 -0.04162 19 2PY -0.43544 0.08262 -0.05932 0.16938 0.11850 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 1.73410 0.83669 0.65797 1.09882 -0.89165 22 3PX 1.03640 0.06394 0.10894 0.29264 -0.01025 23 3PY -0.76105 0.71494 0.28247 -0.37446 -0.22554 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.51931 -0.76051 -1.06815 -0.89806 0.59518 26 4YY -0.10534 0.77035 -1.01981 -0.70260 0.95309 27 4ZZ -0.41269 -0.21185 -1.07227 -0.76581 0.71952 28 4XY -0.94223 -0.35937 -0.01795 0.13105 -0.01830 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.05139 -0.04547 -0.27700 0.20383 0.18323 32 2S -0.32707 0.06106 1.85149 -1.11961 -1.19138 33 2PX 0.59281 0.05172 -0.05709 -0.16099 0.04162 34 2PY -0.43544 -0.08262 0.05932 0.16938 -0.11850 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -1.73410 0.83669 0.65797 -1.09882 -0.89165 37 3PX 1.03640 -0.06394 -0.10894 0.29264 0.01025 38 3PY -0.76105 -0.71494 -0.28247 -0.37446 0.22554 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.51931 -0.76051 -1.06815 0.89806 0.59518 41 4YY 0.10534 0.77035 -1.01981 0.70260 0.95309 42 4ZZ 0.41269 -0.21185 -1.07227 0.76581 0.71952 43 4XY 0.94223 -0.35937 -0.01795 -0.13105 -0.01830 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00455 0.04599 -0.18791 0.29084 -0.29094 47 2S -0.00043 -0.19697 1.16739 -1.65054 1.70273 48 2PX 0.02470 -0.03078 -0.00732 0.00408 0.00472 49 2PY -0.02759 -0.30855 0.05928 -0.01977 -0.11142 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.14085 -0.82909 0.49241 -1.45083 1.76549 52 3PX -0.22520 -0.04982 0.09115 -0.07768 -0.06387 53 3PY -0.16718 -0.42442 -0.18579 0.00859 0.09645 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.14419 0.32291 -0.74693 1.09649 -1.08498 56 4YY -0.09277 -0.40851 -0.60736 1.01746 -1.29370 57 4ZZ -0.05954 0.24445 -0.74761 1.13023 -1.09774 58 4XY 0.27197 -0.19112 0.02419 -0.02044 -0.02364 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.06167 -0.04261 0.07647 -0.07983 0.04361 62 2S -0.02255 0.02206 -0.23206 0.33605 -0.27516 63 6 H 1S -0.13317 -0.04308 0.06851 -0.06436 0.04546 64 2S -0.09583 0.05132 -0.12588 0.25367 -0.35337 65 7 H 1S 0.06167 -0.04261 0.07647 -0.07983 0.04361 66 2S -0.02255 0.02206 -0.23206 0.33605 -0.27516 67 8 H 1S -0.10533 0.30279 0.14859 -0.05848 -0.02642 68 2S -0.04477 -0.07142 -0.11547 0.19322 0.14028 69 9 H 1S 0.10533 0.30279 0.14859 0.05848 -0.02642 70 2S 0.04477 -0.07142 -0.11547 -0.19322 0.14028 71 10 H 1S 0.13317 -0.04308 0.06851 0.06436 0.04546 72 2S 0.09583 0.05132 -0.12588 -0.25367 -0.35337 73 11 H 1S -0.06167 -0.04261 0.07647 0.07983 0.04361 74 2S 0.02255 0.02206 -0.23206 -0.33605 -0.27516 75 12 H 1S -0.06167 -0.04261 0.07647 0.07983 0.04361 76 2S 0.02255 0.02206 -0.23206 -0.33605 -0.27516 76 (BU)--V Eigenvalues -- 4.87010 1 1 C 1S 0.19808 2 2S -1.19138 3 2PX 0.00508 4 2PY -0.11701 5 2PZ 0.00000 6 3S -1.39880 7 3PX -0.07789 8 3PY 0.17278 9 3PZ 0.00000 10 4XX 0.75491 11 4YY 0.98841 12 4ZZ 0.71949 13 4XY 0.02529 14 4XZ 0.00000 15 4YZ 0.00000 16 2 C 1S -0.27647 17 2S 1.65816 18 2PX -0.25672 19 2PY 0.04451 20 2PZ 0.00000 21 3S 1.97788 22 3PX 0.23894 23 3PY 0.04423 24 3PZ 0.00000 25 4XX -1.28907 26 4YY -1.33344 27 4ZZ -1.00229 28 4XY 0.19371 29 4XZ 0.00000 30 4YZ 0.00000 31 3 C 1S 0.27647 32 2S -1.65816 33 2PX -0.25672 34 2PY 0.04451 35 2PZ 0.00000 36 3S -1.97788 37 3PX 0.23894 38 3PY 0.04423 39 3PZ 0.00000 40 4XX 1.28907 41 4YY 1.33344 42 4ZZ 1.00229 43 4XY -0.19371 44 4XZ 0.00000 45 4YZ 0.00000 46 4 C 1S -0.19808 47 2S 1.19138 48 2PX 0.00508 49 2PY -0.11701 50 2PZ 0.00000 51 3S 1.39880 52 3PX -0.07789 53 3PY 0.17278 54 3PZ 0.00000 55 4XX -0.75491 56 4YY -0.98841 57 4ZZ -0.71949 58 4XY -0.02529 59 4XZ 0.00000 60 4YZ 0.00000 61 5 H 1S 0.00869 62 2S -0.16168 63 6 H 1S 0.02422 64 2S -0.23505 65 7 H 1S 0.00869 66 2S -0.16168 67 8 H 1S -0.07118 68 2S 0.22720 69 9 H 1S 0.07118 70 2S -0.22720 71 10 H 1S -0.02422 72 2S 0.23505 73 11 H 1S -0.00869 74 2S 0.16168 75 12 H 1S -0.00869 76 2S 0.16168 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05784 2 2S -0.08295 0.26238 3 2PX -0.00058 0.00150 0.38249 4 2PY -0.00293 -0.00280 -0.00263 0.36572 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.37953 6 3S -0.17141 0.26219 0.00401 0.02244 0.00000 7 3PX 0.00099 -0.00124 0.21686 -0.00248 0.00000 8 3PY -0.00153 0.00210 -0.00159 0.16811 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.20172 10 4XX -0.00776 0.00726 0.02188 0.01529 0.00000 11 4YY -0.00552 0.00385 0.00024 -0.02429 0.00000 12 4ZZ -0.00750 0.00674 -0.02208 0.01423 0.00000 13 4XY 0.00008 -0.00015 0.01933 -0.00029 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02615 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01848 16 2 C 1S 0.01198 -0.02328 0.00038 0.06983 0.00000 17 2S -0.02364 0.04495 0.00165 -0.13963 0.00000 18 2PX -0.00237 0.00504 0.00526 -0.00250 0.00000 19 2PY -0.06270 0.12468 0.00180 -0.29764 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.02554 21 3S 0.00401 0.00554 -0.02593 -0.13388 0.00000 22 3PX -0.00442 0.00774 -0.03906 -0.00877 0.00000 23 3PY -0.01203 0.03415 0.00311 -0.14064 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01689 25 4XX 0.00300 -0.00659 0.00047 0.01015 0.00000 26 4YY -0.00834 0.01402 0.00073 -0.01733 0.00000 27 4ZZ 0.00113 -0.00264 -0.00044 0.00532 0.00000 28 4XY 0.00034 -0.00057 0.01174 0.00041 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00285 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01033 31 3 C 1S -0.00383 0.00744 0.00829 -0.01371 0.00000 32 2S 0.00698 -0.01476 -0.01910 0.02942 0.00000 33 2PX -0.00448 0.00961 -0.00064 -0.03369 0.00000 34 2PY 0.01170 -0.02516 -0.01900 0.03562 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03006 36 3S 0.00774 -0.01431 -0.01125 0.02482 0.00000 37 3PX 0.00115 -0.00322 -0.01550 -0.00443 0.00000 38 3PY 0.00904 -0.01584 0.00595 0.03344 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03571 40 4XX 0.00222 -0.00414 -0.00115 0.00833 0.00000 41 4YY -0.00185 0.00366 0.00175 -0.00859 0.00000 42 4ZZ -0.00043 0.00052 -0.00028 -0.00053 0.00000 43 4XY 0.00045 -0.00096 -0.00118 0.00312 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00056 46 4 C 1S 0.00197 -0.00457 -0.00212 0.00891 0.00000 47 2S -0.00457 0.00918 0.00378 -0.01886 0.00000 48 2PX 0.00212 -0.00378 0.00265 0.01043 0.00000 49 2PY -0.00891 0.01886 0.01043 -0.03408 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00167 51 3S -0.00468 0.01296 0.01587 -0.03032 0.00000 52 3PX 0.00108 -0.00184 0.00694 0.00693 0.00000 53 3PY -0.00461 0.01138 0.01409 -0.02286 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00133 55 4XX 0.00008 -0.00033 -0.00031 0.00018 0.00000 56 4YY -0.00015 0.00040 0.00014 -0.00020 0.00000 57 4ZZ 0.00014 -0.00045 0.00001 0.00081 0.00000 58 4XY -0.00039 0.00074 0.00005 -0.00252 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00058 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00181 61 5 H 1S 0.00140 -0.00284 -0.00029 0.00642 0.00447 62 2S 0.00260 -0.00539 -0.00209 0.01403 0.00924 63 6 H 1S -0.00091 0.00130 -0.00214 -0.00679 0.00000 64 2S 0.00048 -0.00097 0.00102 -0.00261 0.00000 65 7 H 1S 0.00140 -0.00284 -0.00029 0.00642 -0.00447 66 2S 0.00260 -0.00539 -0.00209 0.01403 -0.00924 67 8 H 1S 0.00603 -0.01253 -0.01180 0.01892 0.00000 68 2S 0.00394 -0.00890 -0.00110 0.02184 0.00000 69 9 H 1S 0.01079 -0.02335 0.01481 0.03929 0.00000 70 2S 0.01224 -0.02526 0.02347 0.06294 0.00000 71 10 H 1S -0.05144 0.09501 0.24007 0.08676 0.00000 72 2S -0.00887 0.02448 0.19398 0.07332 0.00000 73 11 H 1S -0.05100 0.09374 -0.12042 0.08700 -0.20665 74 2S -0.00814 0.02324 -0.09813 0.06976 -0.17681 75 12 H 1S -0.05100 0.09374 -0.12042 0.08700 0.20665 76 2S -0.00814 0.02324 -0.09813 0.06976 0.17681 6 7 8 9 10 6 3S 0.27079 7 3PX -0.00056 0.12416 8 3PY 0.01144 -0.00086 0.07908 9 3PZ 0.00000 0.00000 0.00000 0.10740 10 4XX 0.00876 0.01235 0.00703 0.00000 0.00213 11 4YY 0.00175 0.00028 -0.01067 0.00000 -0.00091 12 4ZZ 0.00797 -0.01272 0.00654 0.00000 -0.00047 13 4XY 0.00000 0.01141 -0.00022 0.00000 0.00113 14 4XZ 0.00000 0.00000 0.00000 -0.01398 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01012 0.00000 16 2 C 1S -0.00047 -0.00123 0.01884 0.00000 0.00245 17 2S 0.01184 0.00646 -0.04496 0.00000 -0.00529 18 2PX 0.00523 -0.01581 0.00085 0.00000 -0.00128 19 2PY 0.11829 -0.00221 -0.14626 0.00000 -0.00846 20 2PZ 0.00000 0.00000 0.00000 0.00625 0.00000 21 3S -0.02345 -0.00856 -0.04634 0.00000 -0.00752 22 3PX 0.01114 -0.03123 -0.00570 0.00000 -0.00304 23 3PY 0.02993 -0.00013 -0.06791 0.00000 -0.00480 24 3PZ 0.00000 0.00000 0.00000 -0.01503 0.00000 25 4XX -0.00789 0.00117 0.00579 0.00000 0.00029 26 4YY 0.01343 0.00043 -0.00792 0.00000 -0.00030 27 4ZZ -0.00136 -0.00056 0.00171 0.00000 0.00015 28 4XY -0.00078 0.00791 0.00020 0.00000 0.00078 29 4XZ 0.00000 0.00000 0.00000 -0.00193 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00578 0.00000 31 3 C 1S 0.01135 0.00812 -0.00832 0.00000 0.00044 32 2S -0.01939 -0.01826 0.01648 0.00000 -0.00086 33 2PX 0.01589 0.00141 -0.02962 0.00000 0.00048 34 2PY -0.04324 -0.01737 0.02708 0.00000 -0.00089 35 2PZ 0.00000 0.00000 0.00000 -0.02324 0.00000 36 3S -0.01743 -0.01223 0.01284 0.00000 -0.00038 37 3PX -0.00137 -0.00875 -0.00776 0.00000 -0.00046 38 3PY -0.02230 0.00204 0.01928 0.00000 0.00124 39 3PZ 0.00000 0.00000 0.00000 -0.02501 0.00000 40 4XX -0.00505 -0.00073 0.00427 0.00000 0.00019 41 4YY 0.00435 0.00074 -0.00464 0.00000 -0.00016 42 4ZZ 0.00072 0.00011 -0.00029 0.00000 -0.00001 43 4XY 0.00018 -0.00068 0.00019 0.00000 0.00016 44 4XZ 0.00000 0.00000 0.00000 0.00040 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00468 -0.00108 0.00461 0.00000 0.00008 47 2S 0.01296 0.00184 -0.01138 0.00000 -0.00033 48 2PX -0.01587 0.00694 0.01409 0.00000 0.00031 49 2PY 0.03032 0.00693 -0.02286 0.00000 -0.00018 50 2PZ 0.00000 0.00000 0.00000 0.00133 0.00000 51 3S 0.01656 0.00903 -0.01692 0.00000 0.00002 52 3PX -0.00903 0.00739 0.00922 0.00000 0.00048 53 3PY 0.01692 0.00922 -0.01414 0.00000 0.00028 54 3PZ 0.00000 0.00000 0.00000 0.00113 0.00000 55 4XX 0.00002 -0.00048 -0.00028 0.00000 0.00000 56 4YY 0.00105 0.00001 -0.00045 0.00000 0.00001 57 4ZZ -0.00147 0.00028 0.00112 0.00000 0.00000 58 4XY 0.00141 -0.00021 -0.00195 0.00000 -0.00003 59 4XZ 0.00000 0.00000 0.00000 0.00042 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00128 0.00000 61 5 H 1S -0.00808 0.00114 0.00691 0.00316 0.00005 62 2S -0.01031 -0.00006 0.01050 0.00638 0.00019 63 6 H 1S 0.00752 -0.00478 -0.00870 0.00000 -0.00021 64 2S 0.00308 -0.00184 -0.00554 0.00000 0.00015 65 7 H 1S -0.00808 0.00114 0.00691 -0.00316 0.00005 66 2S -0.01031 -0.00006 0.01050 -0.00638 0.00019 67 8 H 1S -0.01506 -0.00982 0.00474 0.00000 0.00039 68 2S -0.00973 -0.00106 0.00674 0.00000 0.00125 69 9 H 1S -0.03472 0.02223 0.02708 0.00000 0.00241 70 2S -0.02796 0.02277 0.03230 0.00000 0.00390 71 10 H 1S 0.10346 0.13595 0.04078 0.00000 0.02023 72 2S 0.03054 0.11118 0.03368 0.00000 0.01508 73 11 H 1S 0.09973 -0.06968 0.04142 -0.11038 -0.00060 74 2S 0.02694 -0.05664 0.03280 -0.09525 -0.00209 75 12 H 1S 0.09973 -0.06968 0.04142 0.11038 -0.00060 76 2S 0.02694 -0.05664 0.03280 0.09525 -0.00209 11 12 13 14 15 11 4YY 0.00181 12 4ZZ -0.00088 0.00203 13 4XY 0.00001 -0.00117 0.00121 14 4XZ 0.00000 0.00000 0.00000 0.00184 15 4YZ 0.00000 0.00000 0.00000 -0.00141 0.00137 16 2 C 1S -0.00893 0.00265 -0.00007 0.00000 0.00000 17 2S 0.01523 -0.00567 -0.00011 0.00000 0.00000 18 2PX 0.00042 0.00141 -0.00928 0.00000 0.00000 19 2PY 0.01851 -0.00756 0.00041 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00152 -0.01041 21 3S 0.01326 -0.00478 -0.00078 0.00000 0.00000 22 3PX -0.00002 0.00310 -0.00621 0.00000 0.00000 23 3PY 0.00858 -0.00427 -0.00035 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00388 -0.01047 25 4XX -0.00036 0.00001 0.00032 0.00000 0.00000 26 4YY 0.00129 -0.00031 0.00007 0.00000 0.00000 27 4ZZ -0.00060 0.00023 -0.00007 0.00000 0.00000 28 4XY 0.00000 -0.00080 0.00120 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00038 -0.00079 30 4YZ 0.00000 0.00000 0.00000 -0.00084 0.00096 31 3 C 1S 0.00023 -0.00086 0.00169 0.00000 0.00000 32 2S -0.00051 0.00187 -0.00356 0.00000 0.00000 33 2PX -0.00030 -0.00143 0.00459 0.00000 0.00000 34 2PY 0.00114 0.00120 -0.00554 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00528 -0.01286 36 3S -0.00084 0.00128 -0.00247 0.00000 0.00000 37 3PX -0.00039 0.00030 0.00114 0.00000 0.00000 38 3PY -0.00088 0.00011 -0.00076 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00515 -0.01130 40 4XX -0.00034 0.00017 -0.00004 0.00000 0.00000 41 4YY 0.00039 -0.00025 0.00011 0.00000 0.00000 42 4ZZ -0.00002 0.00002 0.00005 0.00000 0.00000 43 4XY -0.00041 0.00013 0.00028 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00018 0.00066 45 4YZ 0.00000 0.00000 0.00000 0.00010 -0.00048 46 4 C 1S -0.00015 0.00014 -0.00039 0.00000 0.00000 47 2S 0.00040 -0.00045 0.00074 0.00000 0.00000 48 2PX -0.00014 -0.00001 -0.00005 0.00000 0.00000 49 2PY 0.00020 -0.00081 0.00252 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00058 0.00181 51 3S 0.00105 -0.00147 0.00141 0.00000 0.00000 52 3PX -0.00001 -0.00028 0.00021 0.00000 0.00000 53 3PY 0.00045 -0.00112 0.00195 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00042 0.00128 55 4XX 0.00001 0.00000 -0.00003 0.00000 0.00000 56 4YY -0.00008 0.00003 0.00009 0.00000 0.00000 57 4ZZ 0.00003 0.00000 -0.00008 0.00000 0.00000 58 4XY 0.00009 -0.00008 0.00012 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00028 60 4YZ 0.00000 0.00000 0.00000 0.00028 -0.00063 61 5 H 1S -0.00002 0.00010 -0.00046 -0.00080 0.00202 62 2S -0.00038 0.00039 -0.00063 -0.00141 0.00326 63 6 H 1S 0.00023 -0.00010 -0.00002 0.00000 0.00000 64 2S 0.00016 -0.00032 0.00037 0.00000 0.00000 65 7 H 1S -0.00002 0.00010 -0.00046 0.00080 -0.00202 66 2S -0.00038 0.00039 -0.00063 0.00141 -0.00326 67 8 H 1S -0.00108 0.00056 0.00014 0.00000 0.00000 68 2S -0.00141 0.00015 0.00131 0.00000 0.00000 69 9 H 1S 0.00001 -0.00174 0.00615 0.00000 0.00000 70 2S -0.00313 -0.00078 0.00542 0.00000 0.00000 71 10 H 1S -0.00434 -0.00799 0.01246 0.00000 0.00000 72 2S -0.00443 -0.00787 0.01065 0.00000 0.00000 73 11 H 1S -0.00441 0.01286 -0.00642 0.01448 -0.01094 74 2S -0.00423 0.00900 -0.00537 0.01275 -0.01065 75 12 H 1S -0.00441 0.01286 -0.00642 -0.01448 0.01094 76 2S -0.00423 0.00900 -0.00537 -0.01275 0.01065 16 17 18 19 20 16 2 C 1S 2.06056 17 2S -0.09552 0.29185 18 2PX -0.00328 0.00926 0.39756 19 2PY 0.00447 -0.00291 -0.01140 0.38615 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.29096 21 3S -0.14909 0.23603 -0.02104 0.00098 0.00000 22 3PX 0.00974 -0.02347 0.17725 0.02071 0.00000 23 3PY -0.00454 0.00941 0.02554 0.15750 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.23794 25 4XX -0.00904 0.01069 -0.01334 -0.01934 0.00000 26 4YY -0.00714 0.00759 -0.00027 0.02048 0.00000 27 4ZZ 0.00147 -0.01177 0.00201 -0.00013 0.00000 28 4XY -0.00066 0.00022 -0.02612 0.00041 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.01595 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01064 31 3 C 1S 0.01980 -0.03899 -0.06917 0.04545 0.00000 32 2S -0.03899 0.06909 0.13554 -0.08815 0.00000 33 2PX 0.06917 -0.13554 -0.19792 0.14873 0.00000 34 2PY -0.04545 0.08815 0.14873 -0.07566 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.28277 36 3S -0.01319 0.04034 0.10192 -0.06285 0.00000 37 3PX 0.01888 -0.04471 -0.08190 0.04268 0.00000 38 3PY -0.00873 0.02402 0.02478 -0.04339 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.23517 40 4XX -0.00291 0.00395 -0.00218 -0.01109 0.00000 41 4YY 0.00098 -0.00289 0.00227 0.01091 0.00000 42 4ZZ 0.00125 -0.00250 -0.00391 0.00249 0.00000 43 4XY 0.00588 -0.01178 -0.01410 0.00491 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01637 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01224 46 4 C 1S -0.00383 0.00698 0.00448 -0.01170 0.00000 47 2S 0.00744 -0.01476 -0.00961 0.02516 0.00000 48 2PX -0.00829 0.01910 -0.00064 -0.01900 0.00000 49 2PY 0.01371 -0.02942 -0.03369 0.03562 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03006 51 3S 0.01135 -0.01939 -0.01589 0.04324 0.00000 52 3PX -0.00812 0.01826 0.00141 -0.01737 0.00000 53 3PY 0.00832 -0.01648 -0.02962 0.02708 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02324 55 4XX 0.00044 -0.00086 -0.00048 0.00089 0.00000 56 4YY 0.00023 -0.00051 0.00030 -0.00114 0.00000 57 4ZZ -0.00086 0.00187 0.00143 -0.00120 0.00000 58 4XY 0.00169 -0.00356 -0.00459 0.00554 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00528 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01286 61 5 H 1S -0.00435 0.01010 0.00899 -0.00961 -0.03764 62 2S -0.00602 0.01289 0.01194 -0.02033 -0.06322 63 6 H 1S 0.00673 -0.01437 -0.00589 0.01810 0.00000 64 2S 0.00492 -0.01089 -0.01828 0.01364 0.00000 65 7 H 1S -0.00435 0.01010 0.00899 -0.00961 0.03764 66 2S -0.00602 0.01289 0.01194 -0.02033 0.06322 67 8 H 1S 0.01241 -0.02806 -0.03560 0.01162 0.00000 68 2S 0.01475 -0.03187 -0.06649 0.01021 0.00000 69 9 H 1S -0.05653 0.10553 -0.22739 -0.10917 0.00000 70 2S -0.01184 0.02692 -0.17986 -0.08746 0.00000 71 10 H 1S 0.00823 -0.01638 -0.01404 -0.02589 0.00000 72 2S 0.01031 -0.02166 -0.03463 -0.04798 0.00000 73 11 H 1S 0.00735 -0.01694 0.00843 -0.02666 0.00789 74 2S 0.01040 -0.02005 0.01278 -0.04686 0.03856 75 12 H 1S 0.00735 -0.01694 0.00843 -0.02666 -0.00789 76 2S 0.01040 -0.02005 0.01278 -0.04686 -0.03856 21 22 23 24 25 21 3S 0.20268 22 3PX -0.02828 0.08939 23 3PY 0.01009 0.02196 0.07207 24 3PZ 0.00000 0.00000 0.00000 0.19867 25 4XX 0.00964 -0.00903 -0.00949 0.00000 0.00228 26 4YY 0.00571 0.00108 0.00901 0.00000 -0.00112 27 4ZZ -0.00945 0.00203 -0.00018 0.00000 -0.00050 28 4XY 0.00125 -0.01327 -0.00213 0.00000 0.00109 29 4XZ 0.00000 0.00000 0.00000 0.01342 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00978 0.00000 31 3 C 1S -0.01319 -0.01888 0.00873 0.00000 -0.00291 32 2S 0.04034 0.04471 -0.02402 0.00000 0.00395 33 2PX -0.10192 -0.08190 0.02478 0.00000 0.00218 34 2PY 0.06285 0.04268 -0.04339 0.00000 0.01109 35 2PZ 0.00000 0.00000 0.00000 0.23517 0.00000 36 3S 0.01926 0.03207 -0.01646 0.00000 0.00289 37 3PX -0.03207 -0.03534 -0.00098 0.00000 0.00344 38 3PY 0.01646 -0.00098 -0.02785 0.00000 0.00665 39 3PZ 0.00000 0.00000 0.00000 0.19774 0.00000 40 4XX 0.00289 -0.00344 -0.00665 0.00000 0.00164 41 4YY -0.00278 0.00243 0.00600 0.00000 -0.00120 42 4ZZ -0.00142 -0.00102 0.00076 0.00000 -0.00020 43 4XY -0.00889 -0.00548 -0.00107 0.00000 0.00036 44 4XZ 0.00000 0.00000 0.00000 -0.01356 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.01032 0.00000 46 4 C 1S 0.00774 -0.00115 -0.00904 0.00000 0.00222 47 2S -0.01431 0.00322 0.01584 0.00000 -0.00414 48 2PX 0.01125 -0.01550 0.00595 0.00000 0.00115 49 2PY -0.02482 -0.00443 0.03344 0.00000 -0.00833 50 2PZ 0.00000 0.00000 0.00000 -0.03571 0.00000 51 3S -0.01743 0.00137 0.02230 0.00000 -0.00505 52 3PX 0.01223 -0.00875 0.00204 0.00000 0.00073 53 3PY -0.01284 -0.00776 0.01928 0.00000 -0.00427 54 3PZ 0.00000 0.00000 0.00000 -0.02501 0.00000 55 4XX -0.00038 0.00046 -0.00124 0.00000 0.00019 56 4YY -0.00084 0.00039 0.00088 0.00000 -0.00034 57 4ZZ 0.00128 -0.00030 -0.00011 0.00000 0.00017 58 4XY -0.00247 -0.00114 0.00076 0.00000 -0.00004 59 4XZ 0.00000 0.00000 0.00000 -0.00515 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.01130 0.00000 61 5 H 1S 0.00599 -0.00075 -0.00130 -0.03732 0.00082 62 2S 0.00894 -0.00038 -0.00685 -0.05802 0.00173 63 6 H 1S -0.00917 0.00697 -0.00556 0.00000 0.00013 64 2S -0.00588 -0.00286 -0.00847 0.00000 0.00174 65 7 H 1S 0.00599 -0.00075 -0.00130 0.03732 0.00082 66 2S 0.00894 -0.00038 -0.00685 0.05802 0.00173 67 8 H 1S -0.02599 -0.02619 -0.01773 0.00000 0.00769 68 2S -0.02517 -0.03635 -0.01772 0.00000 0.00678 69 9 H 1S 0.10027 -0.12267 -0.06052 0.00000 0.01855 70 2S 0.03125 -0.09408 -0.05249 0.00000 0.01329 71 10 H 1S -0.04554 -0.03237 -0.02149 0.00000 0.00113 72 2S -0.03617 -0.03834 -0.02744 0.00000 0.00340 73 11 H 1S -0.02198 0.01692 -0.02170 0.02725 -0.00038 74 2S -0.01708 0.01483 -0.02416 0.04967 0.00101 75 12 H 1S -0.02198 0.01692 -0.02170 -0.02725 -0.00038 76 2S -0.01708 0.01483 -0.02416 -0.04967 0.00101 26 27 28 29 30 26 4YY 0.00179 27 4ZZ -0.00033 0.00050 28 4XY -0.00011 -0.00017 0.00220 29 4XZ 0.00000 0.00000 0.00000 0.00093 30 4YZ 0.00000 0.00000 0.00000 -0.00072 0.00073 31 3 C 1S 0.00098 0.00125 0.00588 0.00000 0.00000 32 2S -0.00289 -0.00250 -0.01178 0.00000 0.00000 33 2PX -0.00227 0.00391 0.01410 0.00000 0.00000 34 2PY -0.01091 -0.00249 -0.00491 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.01637 -0.01224 36 3S -0.00278 -0.00142 -0.00889 0.00000 0.00000 37 3PX -0.00243 0.00102 0.00548 0.00000 0.00000 38 3PY -0.00600 -0.00076 0.00107 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.01356 -0.01032 40 4XX -0.00120 -0.00020 0.00036 0.00000 0.00000 41 4YY 0.00100 0.00011 -0.00046 0.00000 0.00000 42 4ZZ 0.00011 0.00010 0.00033 0.00000 0.00000 43 4XY -0.00046 0.00033 0.00093 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00091 0.00064 45 4YZ 0.00000 0.00000 0.00000 0.00064 -0.00042 46 4 C 1S -0.00185 -0.00043 0.00045 0.00000 0.00000 47 2S 0.00366 0.00052 -0.00096 0.00000 0.00000 48 2PX -0.00175 0.00028 0.00118 0.00000 0.00000 49 2PY 0.00859 0.00053 -0.00312 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00003 -0.00056 51 3S 0.00435 0.00072 0.00018 0.00000 0.00000 52 3PX -0.00074 -0.00011 0.00068 0.00000 0.00000 53 3PY 0.00464 0.00029 -0.00019 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00040 0.00000 55 4XX -0.00016 -0.00001 0.00016 0.00000 0.00000 56 4YY 0.00039 -0.00002 -0.00041 0.00000 0.00000 57 4ZZ -0.00025 0.00002 0.00013 0.00000 0.00000 58 4XY 0.00011 0.00005 0.00028 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00018 0.00010 60 4YZ 0.00000 0.00000 0.00000 0.00066 -0.00048 61 5 H 1S -0.00129 0.00009 0.00043 -0.00122 0.00065 62 2S -0.00201 -0.00008 0.00030 -0.00285 0.00194 63 6 H 1S 0.00021 -0.00003 0.00048 0.00000 0.00000 64 2S -0.00085 -0.00016 0.00182 0.00000 0.00000 65 7 H 1S -0.00129 0.00009 0.00043 0.00122 -0.00065 66 2S -0.00201 -0.00008 0.00030 0.00285 -0.00194 67 8 H 1S -0.00670 0.00050 0.00339 0.00000 0.00000 68 2S -0.00544 0.00062 0.00595 0.00000 0.00000 69 9 H 1S -0.00372 -0.00560 0.01627 0.00000 0.00000 70 2S -0.00503 -0.00220 0.01332 0.00000 0.00000 71 10 H 1S 0.00130 -0.00007 0.00850 0.00000 0.00000 72 2S -0.00201 0.00029 0.00849 0.00000 0.00000 73 11 H 1S 0.00072 0.00048 -0.00437 0.00276 -0.00647 74 2S -0.00234 0.00086 -0.00381 0.00413 -0.00678 75 12 H 1S 0.00072 0.00048 -0.00437 -0.00276 0.00647 76 2S -0.00234 0.00086 -0.00381 -0.00413 0.00678 31 32 33 34 35 31 3 C 1S 2.06056 32 2S -0.09552 0.29185 33 2PX 0.00328 -0.00926 0.39756 34 2PY -0.00447 0.00291 -0.01140 0.38615 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.29096 36 3S -0.14909 0.23603 0.02104 -0.00098 0.00000 37 3PX -0.00974 0.02347 0.17725 0.02071 0.00000 38 3PY 0.00454 -0.00941 0.02554 0.15750 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.23794 40 4XX -0.00904 0.01069 0.01334 0.01934 0.00000 41 4YY -0.00714 0.00759 0.00027 -0.02048 0.00000 42 4ZZ 0.00147 -0.01177 -0.00201 0.00013 0.00000 43 4XY -0.00066 0.00022 0.02612 -0.00041 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01595 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01064 46 4 C 1S 0.01198 -0.02364 0.00237 0.06270 0.00000 47 2S -0.02328 0.04495 -0.00504 -0.12468 0.00000 48 2PX -0.00038 -0.00165 0.00526 0.00180 0.00000 49 2PY -0.06983 0.13963 -0.00250 -0.29764 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.02554 51 3S -0.00047 0.01184 -0.00523 -0.11829 0.00000 52 3PX 0.00123 -0.00646 -0.01581 -0.00221 0.00000 53 3PY -0.01884 0.04496 0.00085 -0.14626 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00625 55 4XX 0.00245 -0.00529 0.00128 0.00846 0.00000 56 4YY -0.00893 0.01523 -0.00042 -0.01851 0.00000 57 4ZZ 0.00265 -0.00567 -0.00141 0.00756 0.00000 58 4XY -0.00007 -0.00011 0.00928 -0.00041 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00152 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01041 61 5 H 1S 0.00735 -0.01694 -0.00843 0.02666 -0.00789 62 2S 0.01040 -0.02005 -0.01278 0.04686 -0.03856 63 6 H 1S 0.00823 -0.01638 0.01404 0.02589 0.00000 64 2S 0.01031 -0.02166 0.03463 0.04798 0.00000 65 7 H 1S 0.00735 -0.01694 -0.00843 0.02666 0.00789 66 2S 0.01040 -0.02005 -0.01278 0.04686 0.03856 67 8 H 1S -0.05653 0.10553 0.22739 0.10917 0.00000 68 2S -0.01184 0.02692 0.17986 0.08746 0.00000 69 9 H 1S 0.01241 -0.02806 0.03560 -0.01162 0.00000 70 2S 0.01475 -0.03187 0.06649 -0.01021 0.00000 71 10 H 1S 0.00673 -0.01437 0.00589 -0.01810 0.00000 72 2S 0.00492 -0.01089 0.01828 -0.01364 0.00000 73 11 H 1S -0.00435 0.01010 -0.00899 0.00961 0.03764 74 2S -0.00602 0.01289 -0.01194 0.02033 0.06322 75 12 H 1S -0.00435 0.01010 -0.00899 0.00961 -0.03764 76 2S -0.00602 0.01289 -0.01194 0.02033 -0.06322 36 37 38 39 40 36 3S 0.20268 37 3PX 0.02828 0.08939 38 3PY -0.01009 0.02196 0.07207 39 3PZ 0.00000 0.00000 0.00000 0.19867 40 4XX 0.00964 0.00903 0.00949 0.00000 0.00228 41 4YY 0.00571 -0.00108 -0.00901 0.00000 -0.00112 42 4ZZ -0.00945 -0.00203 0.00018 0.00000 -0.00050 43 4XY 0.00125 0.01327 0.00213 0.00000 0.00109 44 4XZ 0.00000 0.00000 0.00000 -0.01342 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00978 0.00000 46 4 C 1S 0.00401 0.00442 0.01203 0.00000 0.00300 47 2S 0.00554 -0.00774 -0.03415 0.00000 -0.00659 48 2PX 0.02593 -0.03906 0.00311 0.00000 -0.00047 49 2PY 0.13388 -0.00877 -0.14064 0.00000 -0.01015 50 2PZ 0.00000 0.00000 0.00000 -0.01689 0.00000 51 3S -0.02345 -0.01114 -0.02993 0.00000 -0.00789 52 3PX 0.00856 -0.03123 -0.00013 0.00000 -0.00117 53 3PY 0.04634 -0.00570 -0.06791 0.00000 -0.00579 54 3PZ 0.00000 0.00000 0.00000 -0.01503 0.00000 55 4XX -0.00752 0.00304 0.00480 0.00000 0.00029 56 4YY 0.01326 0.00002 -0.00858 0.00000 -0.00036 57 4ZZ -0.00478 -0.00310 0.00427 0.00000 0.00001 58 4XY -0.00078 0.00621 0.00035 0.00000 0.00032 59 4XZ 0.00000 0.00000 0.00000 -0.00388 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.01047 0.00000 61 5 H 1S -0.02198 -0.01692 0.02170 -0.02725 -0.00038 62 2S -0.01708 -0.01483 0.02416 -0.04967 0.00101 63 6 H 1S -0.04554 0.03237 0.02149 0.00000 0.00113 64 2S -0.03617 0.03834 0.02744 0.00000 0.00340 65 7 H 1S -0.02198 -0.01692 0.02170 0.02725 -0.00038 66 2S -0.01708 -0.01483 0.02416 0.04967 0.00101 67 8 H 1S 0.10027 0.12267 0.06052 0.00000 0.01855 68 2S 0.03125 0.09408 0.05249 0.00000 0.01329 69 9 H 1S -0.02599 0.02619 0.01773 0.00000 0.00769 70 2S -0.02517 0.03635 0.01772 0.00000 0.00678 71 10 H 1S -0.00917 -0.00697 0.00556 0.00000 0.00013 72 2S -0.00588 0.00286 0.00847 0.00000 0.00174 73 11 H 1S 0.00599 0.00075 0.00130 0.03732 0.00082 74 2S 0.00894 0.00038 0.00685 0.05802 0.00173 75 12 H 1S 0.00599 0.00075 0.00130 -0.03732 0.00082 76 2S 0.00894 0.00038 0.00685 -0.05802 0.00173 41 42 43 44 45 41 4YY 0.00179 42 4ZZ -0.00033 0.00050 43 4XY -0.00011 -0.00017 0.00220 44 4XZ 0.00000 0.00000 0.00000 0.00093 45 4YZ 0.00000 0.00000 0.00000 -0.00072 0.00073 46 4 C 1S -0.00834 0.00113 0.00034 0.00000 0.00000 47 2S 0.01402 -0.00264 -0.00057 0.00000 0.00000 48 2PX -0.00073 0.00044 -0.01174 0.00000 0.00000 49 2PY 0.01733 -0.00532 -0.00041 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00285 -0.01033 51 3S 0.01343 -0.00136 -0.00078 0.00000 0.00000 52 3PX -0.00043 0.00056 -0.00791 0.00000 0.00000 53 3PY 0.00792 -0.00171 -0.00020 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00193 -0.00578 55 4XX -0.00030 0.00015 0.00078 0.00000 0.00000 56 4YY 0.00129 -0.00060 0.00000 0.00000 0.00000 57 4ZZ -0.00031 0.00023 -0.00080 0.00000 0.00000 58 4XY 0.00007 -0.00007 0.00120 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00038 -0.00084 60 4YZ 0.00000 0.00000 0.00000 -0.00079 0.00096 61 5 H 1S 0.00072 0.00048 -0.00437 0.00276 -0.00647 62 2S -0.00234 0.00086 -0.00381 0.00413 -0.00678 63 6 H 1S 0.00130 -0.00007 0.00850 0.00000 0.00000 64 2S -0.00201 0.00029 0.00849 0.00000 0.00000 65 7 H 1S 0.00072 0.00048 -0.00437 -0.00276 0.00647 66 2S -0.00234 0.00086 -0.00381 -0.00413 0.00678 67 8 H 1S -0.00372 -0.00560 0.01627 0.00000 0.00000 68 2S -0.00503 -0.00220 0.01332 0.00000 0.00000 69 9 H 1S -0.00670 0.00050 0.00339 0.00000 0.00000 70 2S -0.00544 0.00062 0.00595 0.00000 0.00000 71 10 H 1S 0.00021 -0.00003 0.00048 0.00000 0.00000 72 2S -0.00085 -0.00016 0.00182 0.00000 0.00000 73 11 H 1S -0.00129 0.00009 0.00043 -0.00122 0.00065 74 2S -0.00201 -0.00008 0.00030 -0.00285 0.00194 75 12 H 1S -0.00129 0.00009 0.00043 0.00122 -0.00065 76 2S -0.00201 -0.00008 0.00030 0.00285 -0.00194 46 47 48 49 50 46 4 C 1S 2.05784 47 2S -0.08295 0.26238 48 2PX 0.00058 -0.00150 0.38249 49 2PY 0.00293 0.00280 -0.00263 0.36572 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.37953 51 3S -0.17141 0.26219 -0.00401 -0.02244 0.00000 52 3PX -0.00099 0.00124 0.21686 -0.00248 0.00000 53 3PY 0.00153 -0.00210 -0.00159 0.16811 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20172 55 4XX -0.00776 0.00726 -0.02188 -0.01529 0.00000 56 4YY -0.00552 0.00385 -0.00024 0.02429 0.00000 57 4ZZ -0.00750 0.00674 0.02208 -0.01423 0.00000 58 4XY 0.00008 -0.00015 -0.01933 0.00029 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.02615 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01848 61 5 H 1S -0.05100 0.09374 0.12042 -0.08700 0.20665 62 2S -0.00814 0.02324 0.09813 -0.06976 0.17681 63 6 H 1S -0.05144 0.09501 -0.24007 -0.08676 0.00000 64 2S -0.00887 0.02448 -0.19398 -0.07332 0.00000 65 7 H 1S -0.05100 0.09374 0.12042 -0.08700 -0.20665 66 2S -0.00814 0.02324 0.09813 -0.06976 -0.17681 67 8 H 1S 0.01079 -0.02335 -0.01481 -0.03929 0.00000 68 2S 0.01224 -0.02526 -0.02347 -0.06294 0.00000 69 9 H 1S 0.00603 -0.01253 0.01180 -0.01892 0.00000 70 2S 0.00394 -0.00890 0.00110 -0.02184 0.00000 71 10 H 1S -0.00091 0.00130 0.00214 0.00679 0.00000 72 2S 0.00048 -0.00097 -0.00102 0.00261 0.00000 73 11 H 1S 0.00140 -0.00284 0.00029 -0.00642 -0.00447 74 2S 0.00260 -0.00539 0.00209 -0.01403 -0.00924 75 12 H 1S 0.00140 -0.00284 0.00029 -0.00642 0.00447 76 2S 0.00260 -0.00539 0.00209 -0.01403 0.00924 51 52 53 54 55 51 3S 0.27079 52 3PX 0.00056 0.12416 53 3PY -0.01144 -0.00086 0.07908 54 3PZ 0.00000 0.00000 0.00000 0.10740 55 4XX 0.00876 -0.01235 -0.00703 0.00000 0.00213 56 4YY 0.00175 -0.00028 0.01067 0.00000 -0.00091 57 4ZZ 0.00797 0.01272 -0.00654 0.00000 -0.00047 58 4XY 0.00000 -0.01141 0.00022 0.00000 0.00113 59 4XZ 0.00000 0.00000 0.00000 0.01398 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01012 0.00000 61 5 H 1S 0.09973 0.06968 -0.04142 0.11038 -0.00060 62 2S 0.02694 0.05664 -0.03280 0.09525 -0.00209 63 6 H 1S 0.10346 -0.13595 -0.04078 0.00000 0.02023 64 2S 0.03054 -0.11118 -0.03368 0.00000 0.01508 65 7 H 1S 0.09973 0.06968 -0.04142 -0.11038 -0.00060 66 2S 0.02694 0.05664 -0.03280 -0.09525 -0.00209 67 8 H 1S -0.03472 -0.02223 -0.02708 0.00000 0.00241 68 2S -0.02796 -0.02277 -0.03230 0.00000 0.00390 69 9 H 1S -0.01506 0.00982 -0.00474 0.00000 0.00039 70 2S -0.00973 0.00106 -0.00674 0.00000 0.00125 71 10 H 1S 0.00752 0.00478 0.00870 0.00000 -0.00021 72 2S 0.00308 0.00184 0.00554 0.00000 0.00015 73 11 H 1S -0.00808 -0.00114 -0.00691 -0.00316 0.00005 74 2S -0.01031 0.00006 -0.01050 -0.00638 0.00019 75 12 H 1S -0.00808 -0.00114 -0.00691 0.00316 0.00005 76 2S -0.01031 0.00006 -0.01050 0.00638 0.00019 56 57 58 59 60 56 4YY 0.00181 57 4ZZ -0.00088 0.00203 58 4XY 0.00001 -0.00117 0.00121 59 4XZ 0.00000 0.00000 0.00000 0.00184 60 4YZ 0.00000 0.00000 0.00000 -0.00141 0.00137 61 5 H 1S -0.00441 0.01286 -0.00642 0.01448 -0.01094 62 2S -0.00423 0.00900 -0.00537 0.01275 -0.01065 63 6 H 1S -0.00434 -0.00799 0.01246 0.00000 0.00000 64 2S -0.00443 -0.00787 0.01065 0.00000 0.00000 65 7 H 1S -0.00441 0.01286 -0.00642 -0.01448 0.01094 66 2S -0.00423 0.00900 -0.00537 -0.01275 0.01065 67 8 H 1S 0.00001 -0.00174 0.00615 0.00000 0.00000 68 2S -0.00313 -0.00078 0.00542 0.00000 0.00000 69 9 H 1S -0.00108 0.00056 0.00014 0.00000 0.00000 70 2S -0.00141 0.00015 0.00131 0.00000 0.00000 71 10 H 1S 0.00023 -0.00010 -0.00002 0.00000 0.00000 72 2S 0.00016 -0.00032 0.00037 0.00000 0.00000 73 11 H 1S -0.00002 0.00010 -0.00046 -0.00080 0.00202 74 2S -0.00038 0.00039 -0.00063 -0.00141 0.00326 75 12 H 1S -0.00002 0.00010 -0.00046 0.00080 -0.00202 76 2S -0.00038 0.00039 -0.00063 0.00141 -0.00326 61 62 63 64 65 61 5 H 1S 0.20709 62 2S 0.15632 0.13226 63 6 H 1S -0.02070 -0.03681 0.20738 64 2S -0.03553 -0.03468 0.15043 0.11977 65 7 H 1S -0.02123 -0.04384 -0.02070 -0.03553 0.20709 66 2S -0.04384 -0.05014 -0.03681 -0.03468 0.15632 67 8 H 1S -0.00861 -0.00503 0.02154 0.03654 -0.00861 68 2S -0.00543 -0.00178 0.02974 0.04082 -0.00543 69 9 H 1S 0.00281 0.00579 -0.00340 0.00801 0.00281 70 2S 0.00092 0.00280 0.00597 0.01454 0.00092 71 10 H 1S -0.00046 -0.00068 -0.00182 0.00105 -0.00046 72 2S -0.00153 -0.00099 0.00105 0.00456 -0.00153 73 11 H 1S -0.00502 -0.00791 -0.00046 -0.00153 0.00696 74 2S -0.00791 -0.01256 -0.00068 -0.00099 0.01294 75 12 H 1S 0.00696 0.01294 -0.00046 -0.00153 -0.00502 76 2S 0.01294 0.02121 -0.00068 -0.00099 -0.00791 66 67 68 69 70 66 2S 0.13226 67 8 H 1S -0.00503 0.20909 68 2S -0.00178 0.14627 0.11339 69 9 H 1S 0.00579 0.02154 0.03624 0.20909 70 2S 0.00280 0.03624 0.04553 0.14627 0.11339 71 10 H 1S -0.00068 -0.00340 0.00597 0.02154 0.02974 72 2S -0.00099 0.00801 0.01454 0.03654 0.04082 73 11 H 1S 0.01294 0.00281 0.00092 -0.00861 -0.00543 74 2S 0.02121 0.00579 0.00280 -0.00503 -0.00178 75 12 H 1S -0.00791 0.00281 0.00092 -0.00861 -0.00543 76 2S -0.01256 0.00579 0.00280 -0.00503 -0.00178 71 72 73 74 75 71 10 H 1S 0.20738 72 2S 0.15043 0.11977 73 11 H 1S -0.02070 -0.03553 0.20709 74 2S -0.03681 -0.03468 0.15632 0.13226 75 12 H 1S -0.02070 -0.03553 -0.02123 -0.04384 0.20709 76 2S -0.03681 -0.03468 -0.04384 -0.05014 0.15632 76 76 2S 0.13226 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05784 2 2S -0.01817 0.26238 3 2PX 0.00000 0.00000 0.38249 4 2PY 0.00000 0.00000 0.00000 0.36572 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.37953 6 3S -0.03158 0.21297 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12356 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09578 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11493 10 4XX -0.00061 0.00515 0.00000 0.00000 0.00000 11 4YY -0.00044 0.00273 0.00000 0.00000 0.00000 12 4ZZ -0.00059 0.00479 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00021 0.00000 -0.00155 0.00000 17 2S -0.00022 0.00612 0.00000 0.02861 0.00000 18 2PX 0.00000 0.00000 0.00038 0.00000 0.00000 19 2PY -0.00139 0.02554 0.00000 0.08077 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00186 21 3S 0.00020 0.00164 0.00000 0.03079 0.00000 22 3PX 0.00000 0.00000 -0.00772 0.00000 0.00000 23 3PY -0.00135 0.01758 0.00000 0.03093 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00334 25 4XX 0.00000 -0.00037 0.00000 -0.00096 0.00000 26 4YY -0.00019 0.00342 0.00000 0.00583 0.00000 27 4ZZ 0.00000 -0.00015 0.00000 -0.00050 0.00000 28 4XY 0.00000 0.00000 0.00139 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00122 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00004 -0.00005 -0.00017 0.00000 33 2PX 0.00000 -0.00003 0.00000 -0.00020 0.00000 34 2PY 0.00000 -0.00014 -0.00011 -0.00039 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 36 3S 0.00004 -0.00066 -0.00028 -0.00127 0.00000 37 3PX -0.00001 0.00019 0.00006 -0.00030 0.00000 38 3PY 0.00014 -0.00195 0.00040 -0.00369 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00104 40 4XX 0.00000 -0.00001 0.00000 -0.00003 0.00000 41 4YY 0.00000 0.00002 0.00001 0.00008 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00001 0.00001 0.00004 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 53 3PY 0.00000 0.00004 0.00002 0.00012 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 68 2S 0.00001 -0.00027 -0.00003 -0.00055 0.00000 69 9 H 1S 0.00000 -0.00013 -0.00008 -0.00042 0.00000 70 2S 0.00014 -0.00237 -0.00104 -0.00567 0.00000 71 10 H 1S -0.00166 0.02578 0.08227 0.01139 0.00000 72 2S -0.00081 0.01161 0.04812 0.00697 0.00000 73 11 H 1S -0.00163 0.02534 0.02078 0.01153 0.06081 74 2S -0.00075 0.01101 0.01229 0.00671 0.03777 75 12 H 1S -0.00163 0.02534 0.02078 0.01153 0.06081 76 2S -0.00075 0.01101 0.01229 0.00671 0.03777 6 7 8 9 10 6 3S 0.27079 7 3PX 0.00000 0.12416 8 3PY 0.00000 0.00000 0.07908 9 3PZ 0.00000 0.00000 0.00000 0.10740 10 4XX 0.00552 0.00000 0.00000 0.00000 0.00213 11 4YY 0.00110 0.00000 0.00000 0.00000 -0.00030 12 4ZZ 0.00502 0.00000 0.00000 0.00000 -0.00016 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00002 0.00000 -0.00211 0.00000 0.00000 17 2S 0.00349 0.00000 0.02314 0.00000 -0.00030 18 2PX 0.00000 -0.00312 0.00000 0.00000 0.00000 19 2PY 0.02720 0.00000 0.03217 0.00000 -0.00080 20 2PZ 0.00000 0.00000 0.00000 0.00123 0.00000 21 3S -0.01191 0.00000 0.02740 0.00000 -0.00155 22 3PX 0.00000 -0.01587 0.00000 0.00000 0.00000 23 3PY 0.01770 0.00000 0.01222 0.00000 -0.00190 24 3PZ 0.00000 0.00000 0.00000 -0.00764 0.00000 25 4XX -0.00163 0.00000 -0.00229 0.00000 0.00001 26 4YY 0.00407 0.00000 0.00329 0.00000 -0.00003 27 4ZZ -0.00028 0.00000 -0.00068 0.00000 0.00000 28 4XY 0.00000 0.00114 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00084 0.00000 31 3 C 1S 0.00005 0.00006 0.00013 0.00000 0.00000 32 2S -0.00090 -0.00109 -0.00203 0.00000 0.00000 33 2PX -0.00040 -0.00001 -0.00202 0.00000 0.00000 34 2PY -0.00222 -0.00118 -0.00299 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00068 0.00000 36 3S -0.00259 -0.00156 -0.00335 0.00000 -0.00001 37 3PX 0.00017 -0.00035 -0.00173 0.00000 0.00001 38 3PY -0.00582 0.00046 -0.00596 0.00000 0.00012 39 3PZ 0.00000 0.00000 0.00000 -0.00372 0.00000 40 4XX -0.00017 -0.00002 -0.00042 0.00000 0.00000 41 4YY 0.00024 0.00006 0.00060 0.00000 0.00000 42 4ZZ 0.00002 0.00000 0.00002 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 0.00004 0.00000 0.00000 48 2PX 0.00001 0.00000 0.00002 0.00000 0.00000 49 2PY 0.00004 0.00001 0.00012 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00016 0.00008 0.00048 0.00000 0.00000 52 3PX 0.00008 0.00002 0.00023 0.00000 0.00000 53 3PY 0.00048 0.00023 0.00104 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00000 -0.00008 0.00001 0.00000 63 6 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 64 2S 0.00002 0.00000 0.00011 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00002 0.00000 -0.00008 0.00001 0.00000 67 8 H 1S -0.00027 -0.00046 -0.00019 0.00000 0.00000 68 2S -0.00108 -0.00019 -0.00101 0.00000 0.00004 69 9 H 1S -0.00216 -0.00169 -0.00418 0.00000 0.00001 70 2S -0.00660 -0.00398 -0.01150 0.00000 0.00027 71 10 H 1S 0.03885 0.06534 0.00751 0.00000 0.00829 72 2S 0.02146 0.06055 0.00703 0.00000 0.00634 73 11 H 1S 0.03739 0.01691 0.00772 0.04567 -0.00011 74 2S 0.01891 0.01558 0.00693 0.04469 -0.00077 75 12 H 1S 0.03739 0.01691 0.00772 0.04567 -0.00011 76 2S 0.01891 0.01558 0.00693 0.04469 -0.00077 11 12 13 14 15 11 4YY 0.00181 12 4ZZ -0.00029 0.00203 13 4XY 0.00000 0.00000 0.00121 14 4XZ 0.00000 0.00000 0.00000 0.00184 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00137 16 2 C 1S -0.00020 0.00000 0.00000 0.00000 0.00000 17 2S 0.00371 -0.00032 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00110 0.00000 0.00000 19 2PY 0.00622 -0.00071 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00123 21 3S 0.00402 -0.00098 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00090 0.00000 0.00000 23 3PY 0.00357 -0.00169 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00151 25 4XX -0.00004 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00054 -0.00003 0.00000 0.00000 0.00000 27 4ZZ -0.00006 0.00001 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00026 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00021 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00001 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00004 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 36 3S -0.00005 0.00003 0.00006 0.00000 0.00000 37 3PX 0.00003 -0.00001 0.00001 0.00000 0.00000 38 3PY -0.00011 0.00001 0.00004 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00007 0.00032 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00004 0.00000 -0.00003 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00004 0.00000 0.00000 70 2S -0.00033 -0.00005 0.00021 0.00000 0.00000 71 10 H 1S -0.00069 -0.00093 0.00243 0.00000 0.00000 72 2S -0.00160 -0.00275 0.00050 0.00000 0.00000 73 11 H 1S -0.00071 0.00428 0.00064 0.00320 0.00185 74 2S -0.00152 0.00361 0.00013 0.00068 0.00043 75 12 H 1S -0.00071 0.00428 0.00064 0.00320 0.00185 76 2S -0.00152 0.00361 0.00013 0.00068 0.00043 16 17 18 19 20 16 2 C 1S 2.06056 17 2S -0.02092 0.29185 18 2PX 0.00000 0.00000 0.39756 19 2PY 0.00000 0.00000 0.00000 0.38615 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.29096 21 3S -0.02747 0.19172 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10099 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.08974 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13557 25 4XX -0.00071 0.00759 0.00000 0.00000 0.00000 26 4YY -0.00056 0.00539 0.00000 0.00000 0.00000 27 4ZZ 0.00012 -0.00836 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00078 -0.00248 -0.00113 0.00000 32 2S -0.00078 0.01425 0.03181 0.01431 0.00000 33 2PX -0.00248 0.03181 0.03740 0.03155 0.00000 34 2PY -0.00113 0.01431 0.03155 0.00219 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.03330 36 3S -0.00086 0.01460 0.02132 0.00909 0.00000 37 3PX -0.00202 0.02073 0.00285 0.00824 0.00000 38 3PY -0.00065 0.00770 0.00479 -0.00481 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.05751 40 4XX -0.00011 0.00102 -0.00046 0.00299 0.00000 41 4YY 0.00002 -0.00050 0.00056 -0.00054 0.00000 42 4ZZ 0.00000 -0.00024 -0.00046 -0.00020 0.00000 43 4XY -0.00025 0.00232 0.00309 0.00035 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00251 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00130 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00004 -0.00003 -0.00014 0.00000 48 2PX 0.00000 -0.00005 0.00000 -0.00011 0.00000 49 2PY 0.00000 -0.00017 -0.00020 -0.00039 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 51 3S 0.00005 -0.00090 -0.00040 -0.00222 0.00000 52 3PX 0.00006 -0.00109 -0.00001 -0.00118 0.00000 53 3PY 0.00013 -0.00203 -0.00202 -0.00299 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00068 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00001 0.00004 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00011 0.00007 0.00020 -0.00021 63 6 H 1S 0.00000 -0.00001 0.00000 -0.00003 0.00000 64 2S 0.00002 -0.00040 -0.00003 -0.00062 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00011 0.00007 0.00020 -0.00021 67 8 H 1S 0.00000 -0.00026 -0.00069 -0.00003 0.00000 68 2S 0.00023 -0.00374 -0.00788 -0.00016 0.00000 69 9 H 1S -0.00184 0.02882 0.07500 0.01799 0.00000 70 2S -0.00109 0.01281 0.04275 0.01039 0.00000 71 10 H 1S 0.00000 -0.00012 -0.00011 -0.00036 0.00000 72 2S 0.00014 -0.00230 -0.00182 -0.00467 0.00000 73 11 H 1S 0.00000 -0.00012 -0.00003 -0.00036 -0.00005 74 2S 0.00014 -0.00211 -0.00034 -0.00454 -0.00174 75 12 H 1S 0.00000 -0.00012 -0.00003 -0.00036 -0.00005 76 2S 0.00014 -0.00211 -0.00034 -0.00454 -0.00174 21 22 23 24 25 21 3S 0.20268 22 3PX 0.00000 0.08939 23 3PY 0.00000 0.00000 0.07207 24 3PZ 0.00000 0.00000 0.00000 0.19867 25 4XX 0.00607 0.00000 0.00000 0.00000 0.00228 26 4YY 0.00360 0.00000 0.00000 0.00000 -0.00037 27 4ZZ -0.00595 0.00000 0.00000 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00086 -0.00202 -0.00065 0.00000 -0.00011 32 2S 0.01460 0.02073 0.00770 0.00000 0.00102 33 2PX 0.02132 0.00285 0.00479 0.00000 -0.00046 34 2PY 0.00909 0.00824 -0.00481 0.00000 0.00299 35 2PZ 0.00000 0.00000 0.00000 0.05751 0.00000 36 3S 0.01121 0.01597 0.00567 0.00000 0.00093 37 3PX 0.01597 -0.00553 -0.00029 0.00000 -0.00104 38 3PY 0.00567 -0.00029 -0.01055 0.00000 0.00210 39 3PZ 0.00000 0.00000 0.00000 0.11516 0.00000 40 4XX 0.00093 -0.00104 0.00210 0.00000 0.00034 41 4YY -0.00080 0.00099 -0.00106 0.00000 -0.00037 42 4ZZ -0.00037 -0.00037 -0.00019 0.00000 -0.00002 43 4XY 0.00070 0.00010 0.00006 0.00000 -0.00009 44 4XZ 0.00000 0.00000 0.00000 0.00180 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00095 0.00000 46 4 C 1S 0.00004 -0.00001 0.00014 0.00000 0.00000 47 2S -0.00066 0.00019 -0.00195 0.00000 -0.00001 48 2PX -0.00028 0.00006 0.00040 0.00000 0.00000 49 2PY -0.00127 -0.00030 -0.00369 0.00000 -0.00003 50 2PZ 0.00000 0.00000 0.00000 -0.00104 0.00000 51 3S -0.00259 0.00017 -0.00582 0.00000 -0.00017 52 3PX -0.00156 -0.00035 0.00046 0.00000 -0.00002 53 3PY -0.00335 -0.00173 -0.00596 0.00000 -0.00042 54 3PZ 0.00000 0.00000 0.00000 -0.00372 0.00000 55 4XX -0.00001 0.00001 0.00012 0.00000 0.00000 56 4YY -0.00005 0.00003 -0.00011 0.00000 0.00000 57 4ZZ 0.00003 -0.00001 0.00001 0.00000 0.00000 58 4XY 0.00006 0.00001 0.00004 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00007 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00032 0.00000 61 5 H 1S 0.00003 -0.00001 0.00002 -0.00017 0.00000 62 2S 0.00041 -0.00002 0.00063 -0.00178 0.00001 63 6 H 1S -0.00020 0.00002 0.00041 0.00000 0.00000 64 2S -0.00074 -0.00002 0.00214 0.00000 0.00004 65 7 H 1S 0.00003 -0.00001 0.00002 -0.00017 0.00000 66 2S 0.00041 -0.00002 0.00063 -0.00178 0.00001 67 8 H 1S -0.00207 -0.00541 0.00048 0.00000 0.00015 68 2S -0.00690 -0.01572 0.00101 0.00000 0.00094 69 9 H 1S 0.03776 0.05651 0.01393 0.00000 0.00719 70 2S 0.02200 0.04905 0.01368 0.00000 0.00552 71 10 H 1S -0.00325 -0.00295 -0.00362 0.00000 0.00001 72 2S -0.00928 -0.00763 -0.01010 0.00000 0.00028 73 11 H 1S -0.00156 -0.00077 -0.00363 -0.00212 0.00000 74 2S -0.00436 -0.00148 -0.00887 -0.00847 0.00007 75 12 H 1S -0.00156 -0.00077 -0.00363 -0.00212 0.00000 76 2S -0.00436 -0.00148 -0.00887 -0.00847 0.00007 26 27 28 29 30 26 4YY 0.00179 27 4ZZ -0.00011 0.00050 28 4XY 0.00000 0.00000 0.00220 29 4XZ 0.00000 0.00000 0.00000 0.00093 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00073 31 3 C 1S 0.00002 0.00000 -0.00025 0.00000 0.00000 32 2S -0.00050 -0.00024 0.00232 0.00000 0.00000 33 2PX 0.00056 -0.00046 0.00309 0.00000 0.00000 34 2PY -0.00054 -0.00020 0.00035 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00251 0.00130 36 3S -0.00080 -0.00037 0.00070 0.00000 0.00000 37 3PX 0.00099 -0.00037 0.00010 0.00000 0.00000 38 3PY -0.00106 -0.00019 0.00006 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00180 0.00095 40 4XX -0.00037 -0.00002 -0.00009 0.00000 0.00000 41 4YY 0.00006 0.00001 0.00003 0.00000 0.00000 42 4ZZ 0.00001 0.00001 -0.00004 0.00000 0.00000 43 4XY 0.00003 -0.00004 0.00012 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00017 0.00012 45 4YZ 0.00000 0.00000 0.00000 0.00012 0.00002 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00002 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00008 0.00000 0.00002 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00024 0.00002 0.00000 0.00000 0.00000 52 3PX 0.00006 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00060 0.00002 0.00001 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00000 0.00000 -0.00001 -0.00001 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00004 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00002 0.00000 0.00000 -0.00001 -0.00001 67 8 H 1S -0.00002 0.00000 -0.00001 0.00000 0.00000 68 2S -0.00042 0.00005 -0.00009 0.00000 0.00000 69 9 H 1S -0.00069 -0.00066 0.00381 0.00000 0.00000 70 2S -0.00185 -0.00077 0.00074 0.00000 0.00000 71 10 H 1S 0.00002 0.00000 0.00009 0.00000 0.00000 72 2S -0.00023 0.00002 0.00037 0.00000 0.00000 73 11 H 1S 0.00001 0.00000 0.00002 0.00001 0.00005 74 2S -0.00027 0.00007 0.00008 0.00004 0.00025 75 12 H 1S 0.00001 0.00000 0.00002 0.00001 0.00005 76 2S -0.00027 0.00007 0.00008 0.00004 0.00025 31 32 33 34 35 31 3 C 1S 2.06056 32 2S -0.02092 0.29185 33 2PX 0.00000 0.00000 0.39756 34 2PY 0.00000 0.00000 0.00000 0.38615 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.29096 36 3S -0.02747 0.19172 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10099 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.08974 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13557 40 4XX -0.00071 0.00759 0.00000 0.00000 0.00000 41 4YY -0.00056 0.00539 0.00000 0.00000 0.00000 42 4ZZ 0.00012 -0.00836 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00022 0.00000 -0.00139 0.00000 47 2S -0.00021 0.00612 0.00000 0.02554 0.00000 48 2PX 0.00000 0.00000 0.00038 0.00000 0.00000 49 2PY -0.00155 0.02861 0.00000 0.08077 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00186 51 3S -0.00002 0.00349 0.00000 0.02720 0.00000 52 3PX 0.00000 0.00000 -0.00312 0.00000 0.00000 53 3PY -0.00211 0.02314 0.00000 0.03217 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00123 55 4XX 0.00000 -0.00030 0.00000 -0.00080 0.00000 56 4YY -0.00020 0.00371 0.00000 0.00622 0.00000 57 4ZZ 0.00000 -0.00032 0.00000 -0.00071 0.00000 58 4XY 0.00000 0.00000 0.00110 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00123 61 5 H 1S 0.00000 -0.00012 -0.00003 -0.00036 -0.00005 62 2S 0.00014 -0.00211 -0.00034 -0.00454 -0.00174 63 6 H 1S 0.00000 -0.00012 -0.00011 -0.00036 0.00000 64 2S 0.00014 -0.00230 -0.00182 -0.00467 0.00000 65 7 H 1S 0.00000 -0.00012 -0.00003 -0.00036 -0.00005 66 2S 0.00014 -0.00211 -0.00034 -0.00454 -0.00174 67 8 H 1S -0.00184 0.02882 0.07500 0.01799 0.00000 68 2S -0.00109 0.01281 0.04275 0.01039 0.00000 69 9 H 1S 0.00000 -0.00026 -0.00069 -0.00003 0.00000 70 2S 0.00023 -0.00374 -0.00788 -0.00016 0.00000 71 10 H 1S 0.00000 -0.00001 0.00000 -0.00003 0.00000 72 2S 0.00002 -0.00040 -0.00003 -0.00062 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00011 0.00007 0.00020 -0.00021 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00011 0.00007 0.00020 -0.00021 36 37 38 39 40 36 3S 0.20268 37 3PX 0.00000 0.08939 38 3PY 0.00000 0.00000 0.07207 39 3PZ 0.00000 0.00000 0.00000 0.19867 40 4XX 0.00607 0.00000 0.00000 0.00000 0.00228 41 4YY 0.00360 0.00000 0.00000 0.00000 -0.00037 42 4ZZ -0.00595 0.00000 0.00000 0.00000 -0.00017 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00020 0.00000 -0.00135 0.00000 0.00000 47 2S 0.00164 0.00000 0.01758 0.00000 -0.00037 48 2PX 0.00000 -0.00772 0.00000 0.00000 0.00000 49 2PY 0.03079 0.00000 0.03093 0.00000 -0.00096 50 2PZ 0.00000 0.00000 0.00000 -0.00334 0.00000 51 3S -0.01191 0.00000 0.01770 0.00000 -0.00163 52 3PX 0.00000 -0.01587 0.00000 0.00000 0.00000 53 3PY 0.02740 0.00000 0.01222 0.00000 -0.00229 54 3PZ 0.00000 0.00000 0.00000 -0.00764 0.00000 55 4XX -0.00155 0.00000 -0.00190 0.00000 0.00001 56 4YY 0.00402 0.00000 0.00357 0.00000 -0.00004 57 4ZZ -0.00098 0.00000 -0.00169 0.00000 0.00000 58 4XY 0.00000 0.00090 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00151 0.00000 61 5 H 1S -0.00156 -0.00077 -0.00363 -0.00212 0.00000 62 2S -0.00436 -0.00148 -0.00887 -0.00847 0.00007 63 6 H 1S -0.00325 -0.00295 -0.00362 0.00000 0.00001 64 2S -0.00928 -0.00763 -0.01010 0.00000 0.00028 65 7 H 1S -0.00156 -0.00077 -0.00363 -0.00212 0.00000 66 2S -0.00436 -0.00148 -0.00887 -0.00847 0.00007 67 8 H 1S 0.03776 0.05651 0.01393 0.00000 0.00719 68 2S 0.02200 0.04905 0.01368 0.00000 0.00552 69 9 H 1S -0.00207 -0.00541 0.00048 0.00000 0.00015 70 2S -0.00690 -0.01572 0.00101 0.00000 0.00094 71 10 H 1S -0.00020 0.00002 0.00041 0.00000 0.00000 72 2S -0.00074 -0.00002 0.00214 0.00000 0.00004 73 11 H 1S 0.00003 -0.00001 0.00002 -0.00017 0.00000 74 2S 0.00041 -0.00002 0.00063 -0.00178 0.00001 75 12 H 1S 0.00003 -0.00001 0.00002 -0.00017 0.00000 76 2S 0.00041 -0.00002 0.00063 -0.00178 0.00001 41 42 43 44 45 41 4YY 0.00179 42 4ZZ -0.00011 0.00050 43 4XY 0.00000 0.00000 0.00220 44 4XZ 0.00000 0.00000 0.00000 0.00093 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00073 46 4 C 1S -0.00019 0.00000 0.00000 0.00000 0.00000 47 2S 0.00342 -0.00015 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00139 0.00000 0.00000 49 2PY 0.00583 -0.00050 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00122 51 3S 0.00407 -0.00028 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00114 0.00000 0.00000 53 3PY 0.00329 -0.00068 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00084 55 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00054 -0.00006 0.00000 0.00000 0.00000 57 4ZZ -0.00003 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00026 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00021 61 5 H 1S 0.00001 0.00000 0.00002 0.00001 0.00005 62 2S -0.00027 0.00007 0.00008 0.00004 0.00025 63 6 H 1S 0.00002 0.00000 0.00009 0.00000 0.00000 64 2S -0.00023 0.00002 0.00037 0.00000 0.00000 65 7 H 1S 0.00001 0.00000 0.00002 0.00001 0.00005 66 2S -0.00027 0.00007 0.00008 0.00004 0.00025 67 8 H 1S -0.00069 -0.00066 0.00381 0.00000 0.00000 68 2S -0.00185 -0.00077 0.00074 0.00000 0.00000 69 9 H 1S -0.00002 0.00000 -0.00001 0.00000 0.00000 70 2S -0.00042 0.00005 -0.00009 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00004 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00002 0.00000 0.00000 -0.00001 -0.00001 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00002 0.00000 0.00000 -0.00001 -0.00001 46 47 48 49 50 46 4 C 1S 2.05784 47 2S -0.01817 0.26238 48 2PX 0.00000 0.00000 0.38249 49 2PY 0.00000 0.00000 0.00000 0.36572 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.37953 51 3S -0.03158 0.21297 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.12356 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09578 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.11493 55 4XX -0.00061 0.00515 0.00000 0.00000 0.00000 56 4YY -0.00044 0.00273 0.00000 0.00000 0.00000 57 4ZZ -0.00059 0.00479 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00163 0.02534 0.02078 0.01153 0.06081 62 2S -0.00075 0.01101 0.01229 0.00671 0.03777 63 6 H 1S -0.00166 0.02578 0.08227 0.01139 0.00000 64 2S -0.00081 0.01161 0.04812 0.00697 0.00000 65 7 H 1S -0.00163 0.02534 0.02078 0.01153 0.06081 66 2S -0.00075 0.01101 0.01229 0.00671 0.03777 67 8 H 1S 0.00000 -0.00013 -0.00008 -0.00042 0.00000 68 2S 0.00014 -0.00237 -0.00104 -0.00567 0.00000 69 9 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 70 2S 0.00001 -0.00027 -0.00003 -0.00055 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.27079 52 3PX 0.00000 0.12416 53 3PY 0.00000 0.00000 0.07908 54 3PZ 0.00000 0.00000 0.00000 0.10740 55 4XX 0.00552 0.00000 0.00000 0.00000 0.00213 56 4YY 0.00110 0.00000 0.00000 0.00000 -0.00030 57 4ZZ 0.00502 0.00000 0.00000 0.00000 -0.00016 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.03739 0.01691 0.00772 0.04567 -0.00011 62 2S 0.01891 0.01558 0.00693 0.04469 -0.00077 63 6 H 1S 0.03885 0.06534 0.00751 0.00000 0.00829 64 2S 0.02146 0.06055 0.00703 0.00000 0.00634 65 7 H 1S 0.03739 0.01691 0.00772 0.04567 -0.00011 66 2S 0.01891 0.01558 0.00693 0.04469 -0.00077 67 8 H 1S -0.00216 -0.00169 -0.00418 0.00000 0.00001 68 2S -0.00660 -0.00398 -0.01150 0.00000 0.00027 69 9 H 1S -0.00027 -0.00046 -0.00019 0.00000 0.00000 70 2S -0.00108 -0.00019 -0.00101 0.00000 0.00004 71 10 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 72 2S 0.00002 0.00000 0.00011 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00002 0.00000 -0.00008 0.00001 0.00000 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00002 0.00000 -0.00008 0.00001 0.00000 56 57 58 59 60 56 4YY 0.00181 57 4ZZ -0.00029 0.00203 58 4XY 0.00000 0.00000 0.00121 59 4XZ 0.00000 0.00000 0.00000 0.00184 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00137 61 5 H 1S -0.00071 0.00428 0.00064 0.00320 0.00185 62 2S -0.00152 0.00361 0.00013 0.00068 0.00043 63 6 H 1S -0.00069 -0.00093 0.00243 0.00000 0.00000 64 2S -0.00160 -0.00275 0.00050 0.00000 0.00000 65 7 H 1S -0.00071 0.00428 0.00064 0.00320 0.00185 66 2S -0.00152 0.00361 0.00013 0.00068 0.00043 67 8 H 1S 0.00000 0.00000 0.00004 0.00000 0.00000 68 2S -0.00033 -0.00005 0.00021 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00004 0.00000 -0.00003 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.20709 62 2S 0.10291 0.13226 63 6 H 1S -0.00039 -0.00556 0.20738 64 2S -0.00537 -0.01404 0.09902 0.11977 65 7 H 1S -0.00042 -0.00674 -0.00039 -0.00537 0.20709 66 2S -0.00674 -0.02052 -0.00556 -0.01404 0.10291 67 8 H 1S 0.00000 -0.00015 0.00000 0.00027 0.00000 68 2S -0.00016 -0.00026 0.00022 0.00254 -0.00016 69 9 H 1S 0.00000 0.00001 0.00000 0.00035 0.00000 70 2S 0.00000 0.00008 0.00026 0.00273 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00001 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00001 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.13226 67 8 H 1S -0.00015 0.20909 68 2S -0.00026 0.09629 0.11339 69 9 H 1S 0.00001 0.00000 0.00030 0.20909 70 2S 0.00008 0.00030 0.00306 0.09629 0.11339 71 10 H 1S 0.00000 0.00000 0.00026 0.00000 0.00022 72 2S 0.00000 0.00035 0.00273 0.00027 0.00254 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00016 74 2S 0.00001 0.00001 0.00008 -0.00015 -0.00026 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00016 76 2S 0.00000 0.00001 0.00008 -0.00015 -0.00026 71 72 73 74 75 71 10 H 1S 0.20738 72 2S 0.09902 0.11977 73 11 H 1S -0.00039 -0.00537 0.20709 74 2S -0.00556 -0.01404 0.10291 0.13226 75 12 H 1S -0.00039 -0.00537 -0.00042 -0.00674 0.20709 76 2S -0.00556 -0.01404 -0.00674 -0.02052 0.10291 76 76 2S 0.13226 Gross orbital populations: 1 1 1 C 1S 1.99660 2 2S 0.62816 3 2PX 0.69553 4 2PY 0.67782 5 2PZ 0.69028 6 3S 0.65438 7 3PX 0.41114 8 3PY 0.27914 9 3PZ 0.39312 10 4XX 0.02048 11 4YY 0.01515 12 4ZZ 0.01917 13 4XY 0.00780 14 4XZ 0.00968 15 4YZ 0.00883 16 2 C 1S 1.99662 17 2S 0.66301 18 2PX 0.73087 19 2PY 0.71305 20 2PZ 0.52079 21 3S 0.51443 22 3PX 0.27471 23 3PY 0.21951 24 3PZ 0.47074 25 4XX 0.02835 26 4YY 0.02227 27 4ZZ -0.01869 28 4XY 0.01603 29 4XZ 0.00563 30 4YZ 0.00558 31 3 C 1S 1.99662 32 2S 0.66301 33 2PX 0.73087 34 2PY 0.71305 35 2PZ 0.52079 36 3S 0.51443 37 3PX 0.27471 38 3PY 0.21951 39 3PZ 0.47074 40 4XX 0.02835 41 4YY 0.02227 42 4ZZ -0.01869 43 4XY 0.01603 44 4XZ 0.00563 45 4YZ 0.00558 46 4 C 1S 1.99660 47 2S 0.62816 48 2PX 0.69553 49 2PY 0.67782 50 2PZ 0.69028 51 3S 0.65438 52 3PX 0.41114 53 3PY 0.27914 54 3PZ 0.39312 55 4XX 0.02048 56 4YY 0.01515 57 4ZZ 0.01917 58 4XY 0.00780 59 4XZ 0.00968 60 4YZ 0.00883 61 5 H 1S 0.52189 62 2S 0.31150 63 6 H 1S 0.52344 64 2S 0.30853 65 7 H 1S 0.52189 66 2S 0.31150 67 8 H 1S 0.52643 68 2S 0.30462 69 9 H 1S 0.52643 70 2S 0.30462 71 10 H 1S 0.52344 72 2S 0.30853 73 11 H 1S 0.52189 74 2S 0.31150 75 12 H 1S 0.52189 76 2S 0.31150 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078582 0.340459 -0.046173 0.003301 -0.000093 0.000137 2 C 0.340459 4.950627 0.694091 -0.046173 -0.000749 0.000522 3 C -0.046173 0.694091 4.950627 0.340459 -0.040063 -0.045526 4 C 0.003301 -0.046173 0.340459 5.078582 0.389380 0.396012 5 H -0.000093 -0.000749 -0.040063 0.389380 0.545173 -0.025365 6 H 0.000137 0.000522 -0.045526 0.396012 -0.025365 0.525191 7 H -0.000093 -0.000749 -0.040063 0.389380 -0.034428 -0.025365 8 H -0.004088 -0.040529 0.391050 -0.039521 -0.000568 0.003023 9 H -0.039521 0.391050 -0.040529 -0.004088 0.000098 0.003341 10 H 0.396012 -0.045526 0.000522 0.000137 -0.000002 0.000009 11 H 0.389380 -0.040063 -0.000749 -0.000093 -0.000004 -0.000002 12 H 0.389380 -0.040063 -0.000749 -0.000093 0.000015 -0.000002 7 8 9 10 11 12 1 C -0.000093 -0.004088 -0.039521 0.396012 0.389380 0.389380 2 C -0.000749 -0.040529 0.391050 -0.045526 -0.040063 -0.040063 3 C -0.040063 0.391050 -0.040529 0.000522 -0.000749 -0.000749 4 C 0.389380 -0.039521 -0.004088 0.000137 -0.000093 -0.000093 5 H -0.034428 -0.000568 0.000098 -0.000002 -0.000004 0.000015 6 H -0.025365 0.003023 0.003341 0.000009 -0.000002 -0.000002 7 H 0.545173 -0.000568 0.000098 -0.000002 0.000015 -0.000004 8 H -0.000568 0.515055 0.003665 0.003341 0.000098 0.000098 9 H 0.000098 0.003665 0.515055 0.003023 -0.000568 -0.000568 10 H -0.000002 0.003341 0.003023 0.525191 -0.025365 -0.025365 11 H 0.000015 0.000098 -0.000568 -0.025365 0.545173 -0.034428 12 H -0.000004 0.000098 -0.000568 -0.025365 -0.034428 0.545173 Mulliken charges: 1 1 C -0.507285 2 C -0.162896 3 C -0.162896 4 C -0.507285 5 H 0.166606 6 H 0.168024 7 H 0.166606 8 H 0.168945 9 H 0.168945 10 H 0.168024 11 H 0.166606 12 H 0.166606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006049 2 C 0.006049 3 C 0.006049 4 C -0.006049 Electronic spatial extent (au): = 399.5066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3268 YY= -26.1007 ZZ= -28.2317 XY= -0.1918 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2262 YY= 0.4524 ZZ= -1.6786 XY= -0.1918 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.6367 YYYY= -409.4804 ZZZZ= -43.1362 XXXY= 57.6364 XXXZ= 0.0000 YYYX= 56.5569 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -82.7821 XXZZ= -24.5022 YYZZ= -72.0644 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.6633 N-N= 1.157339690124D+02 E-N=-5.941187917905D+02 KE= 1.558679635150D+02 Symmetry AG KE= 7.669844011875D+01 Symmetry BG KE= 1.892193743944D+00 Symmetry AU KE= 3.946894650123D+00 Symmetry BU KE= 7.333043500219D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -11.224157 15.993964 2 (BU)--O -11.222553 16.013944 3 (AG)--O -11.217697 16.003203 4 (BU)--O -11.217688 16.004110 5 (AG)--O -1.072523 1.426634 6 (BU)--O -0.981095 1.319694 7 (AG)--O -0.873950 1.412713 8 (BU)--O -0.741154 1.141835 9 (BU)--O -0.603088 1.118736 10 (AG)--O -0.602256 1.065048 11 (AU)--O -0.568730 0.911730 12 (BG)--O -0.552223 0.946097 13 (BU)--O -0.519183 1.066898 14 (AG)--O -0.505521 1.237821 15 (AG)--O -0.479365 1.209836 16 (AU)--O -0.336767 1.061717 17 (BG)--V 0.194481 1.141302 18 (BU)--V 0.261231 0.857026 19 (AG)--V 0.263068 0.827131 20 (BU)--V 0.272241 0.816945 21 (BG)--V 0.321551 0.731676 22 (AG)--V 0.323235 0.857826 23 (AU)--V 0.337778 0.814919 24 (BU)--V 0.338693 0.890020 25 (AG)--V 0.343564 0.977961 26 (BU)--V 0.428114 1.522703 27 (AG)--V 0.468074 1.005312 28 (BU)--V 0.610995 1.272914 29 (AG)--V 0.696468 1.551381 30 (BU)--V 0.721653 1.798367 31 (AU)--V 0.757448 1.875564 32 (BG)--V 0.767139 1.657575 33 (AG)--V 0.819340 2.023383 34 (BU)--V 0.849311 2.178457 35 (AU)--V 0.923450 1.894062 36 (BG)--V 0.930755 2.504485 37 (AG)--V 0.940502 1.904678 38 (BU)--V 0.973863 2.106498 39 (AG)--V 1.029082 2.627279 40 (BU)--V 1.050882 2.588255 41 (BU)--V 1.142706 2.635959 42 (AU)--V 1.142794 2.690947 43 (AG)--V 1.156998 2.797659 44 (BG)--V 1.169242 2.657794 45 (AG)--V 1.185178 2.641895 46 (BU)--V 1.214560 2.730512 47 (BU)--V 1.231347 2.769864 48 (AG)--V 1.241595 2.799563 49 (BU)--V 1.396175 2.546053 50 (AG)--V 1.456949 2.167122 51 (AG)--V 1.533275 2.371402 52 (AU)--V 1.647632 2.567851 53 (BU)--V 1.653175 2.363536 54 (BG)--V 1.743400 2.609628 55 (AU)--V 1.946737 2.839164 56 (AG)--V 2.055471 2.963697 57 (BU)--V 2.110406 3.099202 58 (BU)--V 2.185349 3.236054 59 (BG)--V 2.227500 3.073524 60 (AG)--V 2.262772 3.272571 61 (AG)--V 2.368025 3.385582 62 (AU)--V 2.416428 3.345021 63 (BU)--V 2.558801 3.636512 64 (BG)--V 2.621494 3.648683 65 (AG)--V 2.632122 3.776885 66 (BU)--V 2.633203 3.742162 67 (AU)--V 2.711250 3.691019 68 (AG)--V 2.756995 3.817012 69 (BG)--V 2.803728 3.722203 70 (BU)--V 3.001692 4.348777 71 (BU)--V 3.201947 4.894279 72 (AG)--V 3.299763 4.620271 73 (AG)--V 4.541644 10.162081 74 (BU)--V 4.619920 10.247676 75 (AG)--V 4.747425 10.181895 76 (BU)--V 4.870101 10.131310 Total kinetic energy from orbitals= 1.558679635150D+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 /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: trans-2-butene (C4H8) Storage needed: 17848 in NPA, 23491 in NBO ( 33553592 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99943 -11.07669 2 C 1 S Val( 2S) 1.09660 -0.27489 3 C 1 S Ryd( 3S) 0.00045 1.46879 4 C 1 S Ryd( 4S) 0.00001 4.65507 5 C 1 px Val( 2p) 1.23273 -0.06714 6 C 1 px Ryd( 3p) 0.00356 0.87454 7 C 1 py Val( 2p) 1.08830 -0.03880 8 C 1 py Ryd( 3p) 0.00121 0.73974 9 C 1 pz Val( 2p) 1.22640 -0.06682 10 C 1 pz Ryd( 3p) 0.00038 0.83902 11 C 1 dxy Ryd( 3d) 0.00076 2.32462 12 C 1 dxz Ryd( 3d) 0.00142 2.34710 13 C 1 dyz Ryd( 3d) 0.00089 2.23833 14 C 1 dx2y2 Ryd( 3d) 0.00157 2.54314 15 C 1 dz2 Ryd( 3d) 0.00134 2.44259 16 C 2 S Cor( 1S) 1.99904 -11.06805 17 C 2 S Val( 2S) 0.96706 -0.16760 18 C 2 S Ryd( 3S) 0.00118 1.26586 19 C 2 S Ryd( 4S) 0.00003 4.51409 20 C 2 px Val( 2p) 1.16578 -0.01746 21 C 2 px Ryd( 3p) 0.00434 1.06519 22 C 2 py Val( 2p) 1.06279 0.00114 23 C 2 py Ryd( 3p) 0.00517 1.05069 24 C 2 pz Val( 2p) 1.00128 -0.04221 25 C 2 pz Ryd( 3p) 0.00319 0.85057 26 C 2 dxy Ryd( 3d) 0.00146 2.71044 27 C 2 dxz Ryd( 3d) 0.00120 2.16144 28 C 2 dyz Ryd( 3d) 0.00064 2.21209 29 C 2 dx2y2 Ryd( 3d) 0.00135 2.69686 30 C 2 dz2 Ryd( 3d) 0.00080 2.54259 31 C 3 S Cor( 1S) 1.99904 -11.06805 32 C 3 S Val( 2S) 0.96706 -0.16760 33 C 3 S Ryd( 3S) 0.00118 1.26586 34 C 3 S Ryd( 4S) 0.00003 4.51409 35 C 3 px Val( 2p) 1.16578 -0.01746 36 C 3 px Ryd( 3p) 0.00434 1.06519 37 C 3 py Val( 2p) 1.06279 0.00114 38 C 3 py Ryd( 3p) 0.00517 1.05069 39 C 3 pz Val( 2p) 1.00128 -0.04221 40 C 3 pz Ryd( 3p) 0.00319 0.85057 41 C 3 dxy Ryd( 3d) 0.00146 2.71044 42 C 3 dxz Ryd( 3d) 0.00120 2.16144 43 C 3 dyz Ryd( 3d) 0.00064 2.21209 44 C 3 dx2y2 Ryd( 3d) 0.00135 2.69686 45 C 3 dz2 Ryd( 3d) 0.00080 2.54259 46 C 4 S Cor( 1S) 1.99943 -11.07669 47 C 4 S Val( 2S) 1.09660 -0.27489 48 C 4 S Ryd( 3S) 0.00045 1.46879 49 C 4 S Ryd( 4S) 0.00001 4.65507 50 C 4 px Val( 2p) 1.23273 -0.06714 51 C 4 px Ryd( 3p) 0.00356 0.87454 52 C 4 py Val( 2p) 1.08830 -0.03880 53 C 4 py Ryd( 3p) 0.00121 0.73974 54 C 4 pz Val( 2p) 1.22640 -0.06682 55 C 4 pz Ryd( 3p) 0.00038 0.83902 56 C 4 dxy Ryd( 3d) 0.00076 2.32462 57 C 4 dxz Ryd( 3d) 0.00142 2.34710 58 C 4 dyz Ryd( 3d) 0.00089 2.23833 59 C 4 dx2y2 Ryd( 3d) 0.00157 2.54314 60 C 4 dz2 Ryd( 3d) 0.00134 2.44259 61 H 5 S Val( 1S) 0.77671 0.17091 62 H 5 S Ryd( 2S) 0.00096 0.82836 63 H 6 S Val( 1S) 0.78095 0.17301 64 H 6 S Ryd( 2S) 0.00082 0.83880 65 H 7 S Val( 1S) 0.77671 0.17091 66 H 7 S Ryd( 2S) 0.00096 0.82836 67 H 8 S Val( 1S) 0.79170 0.18509 68 H 8 S Ryd( 2S) 0.00086 0.77670 69 H 9 S Val( 1S) 0.79170 0.18509 70 H 9 S Ryd( 2S) 0.00086 0.77670 71 H 10 S Val( 1S) 0.78095 0.17301 72 H 10 S Ryd( 2S) 0.00082 0.83880 73 H 11 S Val( 1S) 0.77671 0.17091 74 H 11 S Ryd( 2S) 0.00096 0.82836 75 H 12 S Val( 1S) 0.77671 0.17091 76 H 12 S Ryd( 2S) 0.00096 0.82836 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.65504 1.99943 4.64403 0.01158 6.65504 C 2 -0.21529 1.99904 4.19690 0.01935 6.21529 C 3 -0.21529 1.99904 4.19690 0.01935 6.21529 C 4 -0.65504 1.99943 4.64403 0.01158 6.65504 H 5 0.22233 0.00000 0.77671 0.00096 0.77767 H 6 0.21823 0.00000 0.78095 0.00082 0.78177 H 7 0.22233 0.00000 0.77671 0.00096 0.77767 H 8 0.20744 0.00000 0.79170 0.00086 0.79256 H 9 0.20744 0.00000 0.79170 0.00086 0.79256 H 10 0.21823 0.00000 0.78095 0.00082 0.78177 H 11 0.22233 0.00000 0.77671 0.00096 0.77767 H 12 0.22233 0.00000 0.77671 0.00096 0.77767 ======================================================================= * Total * 0.00000 7.99694 23.93400 0.06907 32.00000 Natural Population -------------------------------------------------------- Core 7.99694 ( 99.9617% of 8) Valence 23.93400 ( 99.7250% of 24) Natural Minimal Basis 31.93093 ( 99.7842% of 32) Natural Rydberg Basis 0.06907 ( 0.2158% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.55)3p( 0.01)3d( 0.01) C 2 [core]2S( 0.97)2p( 3.23)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.97)2p( 3.23)3p( 0.01)3d( 0.01) C 4 [core]2S( 1.10)2p( 3.55)3p( 0.01)3d( 0.01) H 5 1S( 0.78) H 6 1S( 0.78) H 7 1S( 0.78) H 8 1S( 0.79) H 9 1S( 0.79) H 10 1S( 0.78) H 11 1S( 0.78) H 12 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 31.81953 0.18047 4 12 0 0 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99695 ( 99.962% of 8) Valence Lewis 23.82258 ( 99.261% of 24) ================== ============================ Total Lewis 31.81953 ( 99.436% of 32) ----------------------------------------------------- Valence non-Lewis 0.14265 ( 0.446% of 32) Rydberg non-Lewis 0.03782 ( 0.118% of 32) ================== ============================ Total non-Lewis 0.18047 ( 0.564% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98907) BD ( 1) C 1 - C 2 ( 50.08%) 0.7077* C 1 s( 28.61%)p 2.49( 71.28%)d 0.00( 0.11%) -0.0002 -0.5346 0.0168 0.0001 0.0007 0.0073 0.8441 0.0177 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0289 0.0160 ( 49.92%) 0.7065* C 2 s( 32.91%)p 2.04( 66.99%)d 0.00( 0.10%) 0.0001 -0.5736 0.0040 0.0010 -0.0024 0.0207 -0.8181 -0.0136 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0264 0.0177 2. (1.99154) BD ( 1) C 1 - H 10 ( 60.94%) 0.7807* C 1 s( 24.01%)p 3.16( 75.87%)d 0.00( 0.12%) -0.0001 0.4900 0.0051 0.0001 0.8142 -0.0130 0.3090 0.0130 0.0000 0.0000 0.0185 0.0000 0.0000 0.0231 -0.0174 ( 39.06%) 0.6250* H 10 s(100.00%) 1.0000 0.0007 3. (1.98583) BD ( 1) C 1 - H 11 ( 61.15%) 0.7820* C 1 s( 23.70%)p 3.21( 76.18%)d 0.01( 0.12%) 0.0000 0.4868 0.0048 0.0000 -0.4094 0.0080 0.3079 0.0109 -0.7065 0.0059 -0.0097 0.0239 -0.0156 0.0038 0.0167 ( 38.85%) 0.6233* H 11 s(100.00%) 1.0000 0.0013 4. (1.98583) BD ( 1) C 1 - H 12 ( 61.15%) 0.7820* C 1 s( 23.70%)p 3.21( 76.18%)d 0.01( 0.12%) 0.0000 0.4868 0.0048 0.0000 -0.4094 0.0080 0.3079 0.0109 0.7065 -0.0059 -0.0097 -0.0239 0.0156 0.0038 0.0167 ( 38.85%) 0.6233* H 12 s(100.00%) 1.0000 0.0013 5. (1.98720) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 38.92%)p 1.57( 61.00%)d 0.00( 0.08%) 0.0000 0.6236 -0.0170 0.0015 0.6456 0.0263 -0.4381 -0.0267 0.0000 0.0000 -0.0230 0.0000 0.0000 0.0097 -0.0118 ( 50.00%) 0.7071* C 3 s( 38.92%)p 1.57( 61.00%)d 0.00( 0.08%) 0.0000 0.6236 -0.0170 0.0015 -0.6456 -0.0263 0.4381 0.0267 0.0000 0.0000 -0.0230 0.0000 0.0000 0.0097 -0.0118 6. (1.96813) BD ( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0398 0.0000 0.0344 -0.0211 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0398 0.0000 -0.0344 0.0211 0.0000 0.0000 7. (1.98135) BD ( 1) C 2 - H 9 ( 60.50%) 0.7778* C 2 s( 28.16%)p 2.55( 71.72%)d 0.00( 0.12%) 0.0004 -0.5303 -0.0190 0.0005 0.7620 -0.0047 0.3694 -0.0105 0.0000 0.0000 -0.0232 0.0000 0.0000 -0.0180 0.0181 ( 39.50%) 0.6285* H 9 s(100.00%) -1.0000 -0.0020 8. (1.98907) BD ( 1) C 3 - C 4 ( 49.92%) 0.7065* C 3 s( 32.91%)p 2.04( 66.99%)d 0.00( 0.10%) -0.0001 0.5736 -0.0040 -0.0010 -0.0024 0.0207 -0.8181 -0.0136 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0264 -0.0177 ( 50.08%) 0.7077* C 4 s( 28.61%)p 2.49( 71.28%)d 0.00( 0.11%) 0.0002 0.5346 -0.0168 -0.0001 0.0007 0.0073 0.8441 0.0177 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0289 -0.0160 9. (1.98135) BD ( 1) C 3 - H 8 ( 60.50%) 0.7778* C 3 s( 28.16%)p 2.55( 71.72%)d 0.00( 0.12%) -0.0004 0.5303 0.0190 -0.0005 0.7620 -0.0047 0.3694 -0.0105 0.0000 0.0000 0.0232 0.0000 0.0000 0.0180 -0.0181 ( 39.50%) 0.6285* H 8 s(100.00%) 1.0000 0.0020 10. (1.98583) BD ( 1) C 4 - H 5 ( 61.15%) 0.7820* C 4 s( 23.70%)p 3.21( 76.18%)d 0.01( 0.12%) 0.0000 0.4868 0.0048 0.0000 0.4094 -0.0080 -0.3079 -0.0109 0.7065 -0.0059 -0.0097 0.0239 -0.0156 0.0038 0.0167 ( 38.85%) 0.6233* H 5 s(100.00%) 1.0000 0.0013 11. (1.99154) BD ( 1) C 4 - H 6 ( 60.94%) 0.7807* C 4 s( 24.01%)p 3.16( 75.87%)d 0.00( 0.12%) 0.0001 -0.4900 -0.0051 -0.0001 0.8142 -0.0130 0.3090 0.0130 0.0000 0.0000 -0.0185 0.0000 0.0000 -0.0231 0.0174 ( 39.06%) 0.6250* H 6 s(100.00%) -1.0000 -0.0007 12. (1.98583) BD ( 1) C 4 - H 7 ( 61.15%) 0.7820* C 4 s( 23.70%)p 3.21( 76.18%)d 0.01( 0.12%) 0.0000 0.4868 0.0048 0.0000 0.4094 -0.0080 -0.3079 -0.0109 -0.7065 0.0059 -0.0097 -0.0239 0.0156 0.0038 0.0167 ( 38.85%) 0.6233* H 7 s(100.00%) 1.0000 0.0013 13. (1.99943) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99904) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99904) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99943) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.00341) RY*( 1) C 1 s( 0.58%)p99.99( 95.51%)d 6.69( 3.91%) 0.0000 -0.0031 0.0755 0.0118 -0.0228 -0.9711 0.0021 0.1077 0.0000 0.0000 0.1914 0.0000 0.0000 0.0390 -0.0301 18. (0.00074) RY*( 2) C 1 s( 0.00%)p 1.00( 43.25%)d 1.31( 56.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0302 0.6570 0.0000 0.2765 -0.7007 0.0000 0.0000 19. (0.00045) RY*( 3) C 1 s( 11.16%)p 7.82( 87.28%)d 0.14( 1.56%) 0.0000 -0.0059 0.3295 -0.0549 -0.0018 0.1430 -0.0349 0.9226 0.0000 0.0000 0.0600 0.0000 0.0000 0.1084 0.0144 20. (0.00000) RY*( 4) C 1 s( 99.71%)p 0.00( 0.28%)d 0.00( 0.00%) 21. (0.00001) RY*( 5) C 1 s( 88.20%)p 0.13( 11.80%)d 0.00( 0.00%) 22. (0.00000) RY*( 6) C 1 s( 0.17%)p23.46( 3.92%)d99.99( 95.92%) 23. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 15.15%)d 5.60( 84.85%) 24. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 41.76%)d 1.39( 58.24%) 25. (0.00001) RY*( 9) C 1 s( 0.15%)p 9.02( 1.32%)d99.99( 98.53%) 26. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 27. (0.00533) RY*( 1) C 2 s( 1.42%)p65.82( 93.62%)d 3.48( 4.95%) 0.0000 -0.0012 0.1191 0.0055 0.0217 0.5519 0.0072 0.7944 0.0000 0.0000 0.1402 0.0000 0.0000 0.1722 -0.0153 28. (0.00264) RY*( 2) C 2 s( 6.18%)p14.92( 92.16%)d 0.27( 1.67%) 0.0000 0.0087 0.2481 0.0119 0.0262 -0.7940 -0.0334 0.5378 0.0000 0.0000 -0.1251 0.0000 0.0000 -0.0056 0.0312 29. (0.00216) RY*( 3) C 2 s( 0.00%)p 1.00( 85.45%)d 0.17( 14.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0501 0.9230 0.0000 -0.1821 0.3351 0.0000 0.0000 30. (0.00034) RY*( 4) C 2 s( 60.82%)p 0.07( 4.21%)d 0.58( 34.97%) 0.0000 -0.0001 0.7798 -0.0103 0.0327 0.0155 0.0007 -0.2019 0.0000 0.0000 0.5689 0.0000 0.0000 -0.1327 -0.0920 31. (0.00010) RY*( 5) C 2 s( 42.78%)p 0.13( 5.37%)d 1.21( 51.85%) 32. (0.00006) RY*( 6) C 2 s( 15.47%)p 0.18( 2.78%)d 5.28( 81.75%) 33. (0.00005) RY*( 7) C 2 s( 0.00%)p 1.00( 14.63%)d 5.84( 85.37%) 34. (0.00000) RY*( 8) C 2 s( 72.23%)p 0.02( 1.77%)d 0.36( 26.00%) 35. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 36. (0.00001) RY*(10) C 2 s( 1.11%)p 0.34( 0.37%)d88.50( 98.51%) 37. (0.00533) RY*( 1) C 3 s( 1.42%)p65.82( 93.62%)d 3.48( 4.95%) 0.0000 -0.0012 0.1191 0.0055 -0.0217 -0.5519 -0.0072 -0.7944 0.0000 0.0000 0.1402 0.0000 0.0000 0.1722 -0.0153 38. (0.00264) RY*( 2) C 3 s( 6.18%)p14.92( 92.16%)d 0.27( 1.67%) 0.0000 0.0087 0.2481 0.0119 -0.0262 0.7940 0.0334 -0.5378 0.0000 0.0000 -0.1251 0.0000 0.0000 -0.0056 0.0312 39. (0.00216) RY*( 3) C 3 s( 0.00%)p 1.00( 85.45%)d 0.17( 14.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0501 0.9230 0.0000 0.1821 -0.3351 0.0000 0.0000 40. (0.00034) RY*( 4) C 3 s( 60.82%)p 0.07( 4.21%)d 0.58( 34.97%) 0.0000 -0.0001 0.7798 -0.0103 -0.0327 -0.0155 -0.0007 0.2019 0.0000 0.0000 0.5689 0.0000 0.0000 -0.1327 -0.0920 41. (0.00010) RY*( 5) C 3 s( 42.78%)p 0.13( 5.37%)d 1.21( 51.85%) 42. (0.00006) RY*( 6) C 3 s( 15.47%)p 0.18( 2.78%)d 5.28( 81.75%) 43. (0.00005) RY*( 7) C 3 s( 0.00%)p 1.00( 14.63%)d 5.84( 85.37%) 44. (0.00000) RY*( 8) C 3 s( 72.23%)p 0.02( 1.77%)d 0.36( 26.00%) 45. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 46. (0.00001) RY*(10) C 3 s( 1.11%)p 0.34( 0.37%)d88.50( 98.51%) 47. (0.00341) RY*( 1) C 4 s( 0.58%)p99.99( 95.51%)d 6.69( 3.91%) 0.0000 -0.0031 0.0755 0.0118 0.0228 0.9711 -0.0021 -0.1077 0.0000 0.0000 0.1914 0.0000 0.0000 0.0390 -0.0301 48. (0.00074) RY*( 2) C 4 s( 0.00%)p 1.00( 43.25%)d 1.31( 56.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0302 0.6570 0.0000 -0.2765 0.7007 0.0000 0.0000 49. (0.00045) RY*( 3) C 4 s( 11.16%)p 7.82( 87.28%)d 0.14( 1.56%) 0.0000 -0.0059 0.3295 -0.0549 0.0018 -0.1430 0.0349 -0.9226 0.0000 0.0000 0.0600 0.0000 0.0000 0.1084 0.0144 50. (0.00000) RY*( 4) C 4 s( 99.71%)p 0.00( 0.28%)d 0.00( 0.00%) 51. (0.00001) RY*( 5) C 4 s( 88.20%)p 0.13( 11.80%)d 0.00( 0.00%) 52. (0.00000) RY*( 6) C 4 s( 0.17%)p23.46( 3.92%)d99.99( 95.92%) 53. (0.00000) RY*( 7) C 4 s( 0.00%)p 1.00( 15.15%)d 5.60( 84.85%) 54. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 41.76%)d 1.39( 58.24%) 55. (0.00001) RY*( 9) C 4 s( 0.15%)p 9.02( 1.32%)d99.99( 98.53%) 56. (0.00001) RY*(10) C 4 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 57. (0.00096) RY*( 1) H 5 s(100.00%) -0.0013 1.0000 58. (0.00082) RY*( 1) H 6 s(100.00%) -0.0007 1.0000 59. (0.00096) RY*( 1) H 7 s(100.00%) -0.0013 1.0000 60. (0.00086) RY*( 1) H 8 s(100.00%) -0.0020 1.0000 61. (0.00086) RY*( 1) H 9 s(100.00%) -0.0020 1.0000 62. (0.00082) RY*( 1) H 10 s(100.00%) -0.0007 1.0000 63. (0.00096) RY*( 1) H 11 s(100.00%) -0.0013 1.0000 64. (0.00096) RY*( 1) H 12 s(100.00%) -0.0013 1.0000 65. (0.00796) BD*( 1) C 1 - C 2 ( 49.92%) 0.7065* C 1 s( 28.61%)p 2.49( 71.28%)d 0.00( 0.11%) 0.0002 0.5346 -0.0168 -0.0001 -0.0007 -0.0073 -0.8441 -0.0177 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0289 -0.0160 ( 50.08%) -0.7077* C 2 s( 32.91%)p 2.04( 66.99%)d 0.00( 0.10%) -0.0001 0.5736 -0.0040 -0.0010 0.0024 -0.0207 0.8181 0.0136 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0264 -0.0177 66. (0.00513) BD*( 1) C 1 - H 10 ( 39.06%) 0.6250* C 1 s( 24.01%)p 3.16( 75.87%)d 0.00( 0.12%) 0.0001 -0.4900 -0.0051 -0.0001 -0.8142 0.0130 -0.3090 -0.0130 0.0000 0.0000 -0.0185 0.0000 0.0000 -0.0231 0.0174 ( 60.94%) -0.7807* H 10 s(100.00%) -1.0000 -0.0007 67. (0.00844) BD*( 1) C 1 - H 11 ( 38.85%) 0.6233* C 1 s( 23.70%)p 3.21( 76.18%)d 0.01( 0.12%) 0.0000 -0.4868 -0.0048 0.0000 0.4094 -0.0080 -0.3079 -0.0109 0.7065 -0.0059 0.0097 -0.0239 0.0156 -0.0038 -0.0167 ( 61.15%) -0.7820* H 11 s(100.00%) -1.0000 -0.0013 68. (0.00844) BD*( 1) C 1 - H 12 ( 38.85%) 0.6233* C 1 s( 23.70%)p 3.21( 76.18%)d 0.01( 0.12%) 0.0000 -0.4868 -0.0048 0.0000 0.4094 -0.0080 -0.3079 -0.0109 -0.7065 0.0059 0.0097 0.0239 -0.0156 -0.0038 -0.0167 ( 61.15%) -0.7820* H 12 s(100.00%) -1.0000 -0.0013 69. (0.01262) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 38.92%)p 1.57( 61.00%)d 0.00( 0.08%) 0.0000 0.6236 -0.0170 0.0015 0.6456 0.0263 -0.4381 -0.0267 0.0000 0.0000 -0.0230 0.0000 0.0000 0.0097 -0.0118 ( 50.00%) -0.7071* C 3 s( 38.92%)p 1.57( 61.00%)d 0.00( 0.08%) 0.0000 0.6236 -0.0170 0.0015 -0.6456 -0.0263 0.4381 0.0267 0.0000 0.0000 -0.0230 0.0000 0.0000 0.0097 -0.0118 70. (0.04009) BD*( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0398 0.0000 0.0344 -0.0211 0.0000 0.0000 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0398 0.0000 -0.0344 0.0211 0.0000 0.0000 71. (0.01500) BD*( 1) C 2 - H 9 ( 39.50%) 0.6285* C 2 s( 28.16%)p 2.55( 71.72%)d 0.00( 0.12%) -0.0004 0.5303 0.0190 -0.0005 -0.7620 0.0047 -0.3694 0.0105 0.0000 0.0000 0.0232 0.0000 0.0000 0.0180 -0.0181 ( 60.50%) -0.7778* H 9 s(100.00%) 1.0000 0.0020 72. (0.00796) BD*( 1) C 3 - C 4 ( 50.08%) 0.7077* C 3 s( 32.91%)p 2.04( 66.99%)d 0.00( 0.10%) -0.0001 0.5736 -0.0040 -0.0010 -0.0024 0.0207 -0.8181 -0.0136 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0264 -0.0177 ( 49.92%) -0.7065* C 4 s( 28.61%)p 2.49( 71.28%)d 0.00( 0.11%) 0.0002 0.5346 -0.0168 -0.0001 0.0007 0.0073 0.8441 0.0177 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0289 -0.0160 73. (0.01500) BD*( 1) C 3 - H 8 ( 39.50%) 0.6285* C 3 s( 28.16%)p 2.55( 71.72%)d 0.00( 0.12%) 0.0004 -0.5303 -0.0190 0.0005 -0.7620 0.0047 -0.3694 0.0105 0.0000 0.0000 -0.0232 0.0000 0.0000 -0.0180 0.0181 ( 60.50%) -0.7778* H 8 s(100.00%) -1.0000 -0.0020 74. (0.00844) BD*( 1) C 4 - H 5 ( 38.85%) 0.6233* C 4 s( 23.70%)p 3.21( 76.18%)d 0.01( 0.12%) 0.0000 -0.4868 -0.0048 0.0000 -0.4094 0.0080 0.3079 0.0109 -0.7065 0.0059 0.0097 -0.0239 0.0156 -0.0038 -0.0167 ( 61.15%) -0.7820* H 5 s(100.00%) -1.0000 -0.0013 75. (0.00513) BD*( 1) C 4 - H 6 ( 39.06%) 0.6250* C 4 s( 24.01%)p 3.16( 75.87%)d 0.00( 0.12%) -0.0001 0.4900 0.0051 0.0001 -0.8142 0.0130 -0.3090 -0.0130 0.0000 0.0000 0.0185 0.0000 0.0000 0.0231 -0.0174 ( 60.94%) -0.7807* H 6 s(100.00%) 1.0000 0.0007 76. (0.00844) BD*( 1) C 4 - H 7 ( 38.85%) 0.6233* C 4 s( 23.70%)p 3.21( 76.18%)d 0.01( 0.12%) 0.0000 -0.4868 -0.0048 0.0000 -0.4094 0.0080 0.3079 0.0109 0.7065 -0.0059 0.0097 0.0239 -0.0156 -0.0038 -0.0167 ( 61.15%) -0.7820* H 7 s(100.00%) -1.0000 -0.0013 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 90.0 270.0 -- -- -- 90.0 91.3 1.3 6. BD ( 2) C 2 - C 3 90.0 325.3 0.0 0.0 90.0 0.0 0.0 90.0 7. BD ( 1) C 2 - H 9 90.0 206.6 90.0 205.4 1.2 -- -- -- 8. BD ( 1) C 3 - C 4 90.0 270.0 90.0 271.3 1.3 -- -- -- 9. BD ( 1) C 3 - H 8 90.0 26.6 90.0 25.4 1.2 -- -- -- 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 / 37. RY*( 1) C 3 3.05 2.14 0.072 1. BD ( 1) C 1 - C 2 / 67. BD*( 1) C 1 - H 11 0.64 1.53 0.028 1. BD ( 1) C 1 - C 2 / 68. BD*( 1) C 1 - H 12 0.64 1.53 0.028 1. BD ( 1) C 1 - C 2 / 69. BD*( 1) C 2 - C 3 3.29 1.80 0.069 1. BD ( 1) C 1 - C 2 / 72. BD*( 1) C 3 - C 4 4.28 1.53 0.072 2. BD ( 1) C 1 - H 10 / 28. RY*( 2) C 2 1.35 1.60 0.041 2. BD ( 1) C 1 - H 10 / 71. BD*( 1) C 2 - H 9 4.62 1.42 0.072 3. BD ( 1) C 1 - H 11 / 29. RY*( 3) C 2 1.27 1.73 0.042 3. BD ( 1) C 1 - H 11 / 69. BD*( 1) C 2 - C 3 2.03 1.65 0.052 3. BD ( 1) C 1 - H 11 / 70. BD*( 2) C 2 - C 3 4.43 0.92 0.057 4. BD ( 1) C 1 - H 12 / 29. RY*( 3) C 2 1.27 1.73 0.042 4. BD ( 1) C 1 - H 12 / 69. BD*( 1) C 2 - C 3 2.03 1.65 0.052 4. BD ( 1) C 1 - H 12 / 70. BD*( 2) C 2 - C 3 4.43 0.92 0.057 5. BD ( 1) C 2 - C 3 / 17. RY*( 1) C 1 1.81 1.90 0.053 5. BD ( 1) C 2 - C 3 / 47. RY*( 1) C 4 1.81 1.90 0.053 5. BD ( 1) C 2 - C 3 / 65. BD*( 1) C 1 - C 2 2.58 1.67 0.059 5. BD ( 1) C 2 - C 3 / 71. BD*( 1) C 2 - H 9 1.73 1.71 0.049 5. BD ( 1) C 2 - C 3 / 72. BD*( 1) C 3 - C 4 2.58 1.67 0.059 5. BD ( 1) C 2 - C 3 / 73. BD*( 1) C 3 - H 8 1.73 1.71 0.049 6. BD ( 2) C 2 - C 3 / 18. RY*( 2) C 1 0.79 2.14 0.037 6. BD ( 2) C 2 - C 3 / 48. RY*( 2) C 4 0.79 2.14 0.037 6. BD ( 2) C 2 - C 3 / 67. BD*( 1) C 1 - H 11 3.81 1.07 0.057 6. BD ( 2) C 2 - C 3 / 68. BD*( 1) C 1 - H 12 3.81 1.07 0.057 6. BD ( 2) C 2 - C 3 / 74. BD*( 1) C 4 - H 5 3.81 1.07 0.057 6. BD ( 2) C 2 - C 3 / 76. BD*( 1) C 4 - H 7 3.81 1.07 0.057 7. BD ( 1) C 2 - H 9 / 17. RY*( 1) C 1 1.28 1.62 0.041 7. BD ( 1) C 2 - H 9 / 37. RY*( 1) C 3 1.98 2.00 0.056 7. BD ( 1) C 2 - H 9 / 38. RY*( 2) C 3 0.85 1.61 0.033 7. BD ( 1) C 2 - H 9 / 66. BD*( 1) C 1 - H 10 2.71 1.40 0.055 7. BD ( 1) C 2 - H 9 / 69. BD*( 1) C 2 - C 3 1.66 1.66 0.047 7. BD ( 1) C 2 - H 9 / 73. BD*( 1) C 3 - H 8 5.97 1.43 0.083 8. BD ( 1) C 3 - C 4 / 27. RY*( 1) C 2 3.05 2.14 0.072 8. BD ( 1) C 3 - C 4 / 65. BD*( 1) C 1 - C 2 4.28 1.53 0.072 8. BD ( 1) C 3 - C 4 / 69. BD*( 1) C 2 - C 3 3.29 1.80 0.069 8. BD ( 1) C 3 - C 4 / 74. BD*( 1) C 4 - H 5 0.64 1.53 0.028 8. BD ( 1) C 3 - C 4 / 76. BD*( 1) C 4 - H 7 0.64 1.53 0.028 9. BD ( 1) C 3 - H 8 / 27. RY*( 1) C 2 1.98 2.00 0.056 9. BD ( 1) C 3 - H 8 / 28. RY*( 2) C 2 0.85 1.61 0.033 9. BD ( 1) C 3 - H 8 / 47. RY*( 1) C 4 1.28 1.62 0.041 9. BD ( 1) C 3 - H 8 / 69. BD*( 1) C 2 - C 3 1.66 1.66 0.047 9. BD ( 1) C 3 - H 8 / 71. BD*( 1) C 2 - H 9 5.97 1.43 0.083 9. BD ( 1) C 3 - H 8 / 75. BD*( 1) C 4 - H 6 2.71 1.40 0.055 10. BD ( 1) C 4 - H 5 / 39. RY*( 3) C 3 1.27 1.73 0.042 10. BD ( 1) C 4 - H 5 / 69. BD*( 1) C 2 - C 3 2.03 1.65 0.052 10. BD ( 1) C 4 - H 5 / 70. BD*( 2) C 2 - C 3 4.43 0.92 0.057 11. BD ( 1) C 4 - H 6 / 38. RY*( 2) C 3 1.35 1.60 0.041 11. BD ( 1) C 4 - H 6 / 73. BD*( 1) C 3 - H 8 4.62 1.42 0.072 12. BD ( 1) C 4 - H 7 / 39. RY*( 3) C 3 1.27 1.73 0.042 12. BD ( 1) C 4 - H 7 / 69. BD*( 1) C 2 - C 3 2.03 1.65 0.052 12. BD ( 1) C 4 - H 7 / 70. BD*( 2) C 2 - C 3 4.43 0.92 0.057 13. CR ( 1) C 1 / 27. RY*( 1) C 2 0.64 12.40 0.080 13. CR ( 1) C 1 / 69. BD*( 1) C 2 - C 3 0.75 12.06 0.085 14. CR ( 1) C 2 / 19. RY*( 3) C 1 1.59 11.92 0.123 14. CR ( 1) C 2 / 38. RY*( 2) C 3 3.42 12.00 0.181 14. CR ( 1) C 2 / 69. BD*( 1) C 2 - C 3 1.16 12.05 0.106 14. CR ( 1) C 2 / 72. BD*( 1) C 3 - C 4 1.17 11.78 0.105 14. CR ( 1) C 2 / 73. BD*( 1) C 3 - H 8 0.89 11.82 0.092 15. CR ( 1) C 3 / 28. RY*( 2) C 2 3.42 12.00 0.181 15. CR ( 1) C 3 / 49. RY*( 3) C 4 1.59 11.92 0.123 15. CR ( 1) C 3 / 65. BD*( 1) C 1 - C 2 1.17 11.78 0.105 15. CR ( 1) C 3 / 69. BD*( 1) C 2 - C 3 1.16 12.05 0.106 15. CR ( 1) C 3 / 71. BD*( 1) C 2 - H 9 0.89 11.82 0.092 16. CR ( 1) C 4 / 37. RY*( 1) C 3 0.64 12.40 0.080 16. CR ( 1) C 4 / 69. BD*( 1) C 2 - C 3 0.75 12.06 0.085 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H8) 1. BD ( 1) C 1 - C 2 1.98907 -0.81537 72(v),69(g),37(v),67(g) 68(g) 2. BD ( 1) C 1 - H 10 1.99154 -0.66751 71(v),28(v) 3. BD ( 1) C 1 - H 11 1.98583 -0.66482 70(v),69(v),29(v) 4. BD ( 1) C 1 - H 12 1.98583 -0.66482 70(v),69(v),29(v) 5. BD ( 1) C 2 - C 3 1.98720 -0.95942 65(g),72(g),17(v),47(v) 71(g),73(g) 6. BD ( 2) C 2 - C 3 1.96813 -0.35247 67(v),68(v),74(v),76(v) 18(v),48(v) 7. BD ( 1) C 2 - H 9 1.98135 -0.67844 73(v),66(v),37(v),69(g) 17(v),38(v) 8. BD ( 1) C 3 - C 4 1.98907 -0.81537 65(v),69(g),27(v),74(g) 76(g) 9. BD ( 1) C 3 - H 8 1.98135 -0.67844 71(v),75(v),27(v),69(g) 47(v),28(v) 10. BD ( 1) C 4 - H 5 1.98583 -0.66482 70(v),69(v),39(v) 11. BD ( 1) C 4 - H 6 1.99154 -0.66751 73(v),38(v) 12. BD ( 1) C 4 - H 7 1.98583 -0.66482 70(v),69(v),39(v) 13. CR ( 1) C 1 1.99943 -11.07656 69(v),27(v) 14. CR ( 1) C 2 1.99904 -11.06854 38(v),19(v),72(v),69(g) 73(v) 15. CR ( 1) C 3 1.99904 -11.06854 28(v),49(v),65(v),69(g) 71(v) 16. CR ( 1) C 4 1.99943 -11.07656 69(v),37(v) 17. RY*( 1) C 1 0.00341 0.94462 18. RY*( 2) C 1 0.00074 1.78380 19. RY*( 3) C 1 0.00045 0.85109 20. RY*( 4) C 1 0.00000 4.63726 21. RY*( 5) C 1 0.00001 1.38880 22. RY*( 6) C 1 0.00000 2.26785 23. RY*( 7) C 1 0.00000 2.04239 24. RY*( 8) C 1 0.00000 1.59202 25. RY*( 9) C 1 0.00001 2.51041 26. RY*( 10) C 1 0.00001 2.42691 27. RY*( 1) C 2 0.00533 1.32523 28. RY*( 2) C 2 0.00264 0.93131 29. RY*( 3) C 2 0.00216 1.06468 30. RY*( 4) C 2 0.00034 1.78155 31. RY*( 5) C 2 0.00010 2.16686 32. RY*( 6) C 2 0.00006 2.90198 33. RY*( 7) C 2 0.00005 2.06079 34. RY*( 8) C 2 0.00000 4.11209 35. RY*( 9) C 2 0.00000 2.10342 36. RY*( 10) C 2 0.00001 2.59689 37. RY*( 1) C 3 0.00533 1.32523 38. RY*( 2) C 3 0.00264 0.93131 39. RY*( 3) C 3 0.00216 1.06468 40. RY*( 4) C 3 0.00034 1.78155 41. RY*( 5) C 3 0.00010 2.16686 42. RY*( 6) C 3 0.00006 2.90198 43. RY*( 7) C 3 0.00005 2.06079 44. RY*( 8) C 3 0.00000 4.11209 45. RY*( 9) C 3 0.00000 2.10342 46. RY*( 10) C 3 0.00001 2.59689 47. RY*( 1) C 4 0.00341 0.94462 48. RY*( 2) C 4 0.00074 1.78380 49. RY*( 3) C 4 0.00045 0.85109 50. RY*( 4) C 4 0.00000 4.63726 51. RY*( 5) C 4 0.00001 1.38880 52. RY*( 6) C 4 0.00000 2.26785 53. RY*( 7) C 4 0.00000 2.04239 54. RY*( 8) C 4 0.00000 1.59202 55. RY*( 9) C 4 0.00001 2.51041 56. RY*( 10) C 4 0.00001 2.42691 57. RY*( 1) H 5 0.00096 0.82744 58. RY*( 1) H 6 0.00082 0.83834 59. RY*( 1) H 7 0.00096 0.82744 60. RY*( 1) H 8 0.00086 0.77538 61. RY*( 1) H 9 0.00086 0.77538 62. RY*( 1) H 10 0.00082 0.83834 63. RY*( 1) H 11 0.00096 0.82744 64. RY*( 1) H 12 0.00096 0.82744 65. BD*( 1) C 1 - C 2 0.00796 0.71313 66. BD*( 1) C 1 - H 10 0.00513 0.71863 67. BD*( 1) C 1 - H 11 0.00844 0.71312 68. BD*( 1) C 1 - H 12 0.00844 0.71312 69. BD*( 1) C 2 - C 3 0.01262 0.98038 70. BD*( 2) C 2 - C 3 0.04009 0.25845 71. BD*( 1) C 2 - H 9 0.01500 0.75241 72. BD*( 1) C 3 - C 4 0.00796 0.71313 73. BD*( 1) C 3 - H 8 0.01500 0.75241 74. BD*( 1) C 4 - H 5 0.00844 0.71312 75. BD*( 1) C 4 - H 6 0.00513 0.71863 76. BD*( 1) C 4 - H 7 0.00844 0.71312 ------------------------------- Total Lewis 31.81953 ( 99.4360%) Valence non-Lewis 0.14265 ( 0.4458%) Rydberg non-Lewis 0.03782 ( 0.1182%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\C4H8\ZDANOVSKAIA\06-Apr-2019\ 0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\tr ans-2-butene (C4H8)\\0,1\C\C,1,1.499151\C,2,1.339669273,1,124.6643066\ C,3,1.499151,2,124.6643066,1,180.,0\H,4,1.095365215,3,111.2323772,2,-1 20.3872442,0\H,4,1.09374928,3,110.9666349,2,0.,0\H,4,1.095365215,3,111 .2323772,2,120.3872442,0\H,3,1.091017392,2,118.7825496,1,0.,0\H,2,1.09 1017392,1,116.5531439,3,180.,0\H,1,1.09374928,2,110.9666349,3,0.,0\H,1 ,1.095365215,2,111.2323772,3,120.3872442,0\H,1,1.095365215,2,111.23237 72,3,-120.3872442,0\\Version=EM64L-G09RevD.01\State=1-AG\HF=-156.10939 52\MP2=-156.6259237\RMSD=4.396e-09\PG=C02H [SGH(C4H4),X(H4)]\\@ IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 17:16:42 2019.