Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5164. 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: EM64W-G09RevD.01 13-Apr-2013 02-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\ethane\CD1017_Y2_ETHANE_fr. chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- cd1017_y2_ethane_fr ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0.76479 C 0. 0. -0.76479 H 0. 1.01967 1.16418 H -0.88306 -0.50983 1.16418 H 0.88306 -0.50983 1.16418 H 0. -1.01967 -1.16418 H -0.88306 0.50983 -1.16418 H 0.88306 0.50983 -1.16418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.764788 2 6 0 0.000000 0.000000 -0.764788 3 1 0 0.000000 1.019667 1.164180 4 1 0 -0.883057 -0.509833 1.164180 5 1 0 0.883057 -0.509833 1.164180 6 1 0 0.000000 -1.019667 -1.164180 7 1 0 -0.883057 0.509833 -1.164180 8 1 0 0.883057 0.509833 -1.164180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529576 0.000000 3 H 1.095096 2.181889 0.000000 4 H 1.095096 2.181889 1.766115 0.000000 5 H 1.095096 2.181889 1.766115 1.766115 0.000000 6 H 2.181889 1.095096 3.095181 2.541846 2.541846 7 H 2.181889 1.095096 2.541846 2.541846 3.095181 8 H 2.181889 1.095096 2.541846 3.095181 2.541846 6 7 8 6 H 0.000000 7 H 1.766115 0.000000 8 H 1.766115 1.766115 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 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 0.000000 0.000000 0.764788 2 6 0 0.000000 0.000000 -0.764788 3 1 0 0.000000 1.019667 1.164180 4 1 0 -0.883057 -0.509833 1.164180 5 1 0 0.883057 -0.509833 1.164180 6 1 0 0.000000 -1.019667 -1.164180 7 1 0 -0.883057 0.509833 -1.164180 8 1 0 0.883057 0.509833 -1.164180 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3830110 19.9150715 19.9150715 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 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 20 symmetry adapted cartesian basis functions of BU symmetry. There are 20 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 20 symmetry adapted basis functions of BU symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1416975111 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.98D-03 NBF= 20 10 10 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 10 20 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (EU) (EU) (A2U) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2U) (EG) (EG) (A1G) (EU) (EU) (A1U) (A2G) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=2592273. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.8387384381 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0108 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2562925. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 5.10D-15 1.11D-08 XBig12= 1.24D+01 1.87D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 5.10D-15 1.11D-08 XBig12= 4.40D-01 2.59D-01. 9 vectors produced by pass 2 Test12= 5.10D-15 1.11D-08 XBig12= 4.33D-03 2.39D-02. 9 vectors produced by pass 3 Test12= 5.10D-15 1.11D-08 XBig12= 2.48D-05 1.26D-03. 9 vectors produced by pass 4 Test12= 5.10D-15 1.11D-08 XBig12= 9.33D-08 8.45D-05. 7 vectors produced by pass 5 Test12= 5.10D-15 1.11D-08 XBig12= 8.92D-11 3.59D-06. 3 vectors produced by pass 6 Test12= 5.10D-15 1.11D-08 XBig12= 7.97D-14 8.49D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 55 with 9 vectors. Isotropic polarizability for W= 0.000000 23.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2U) (EG) (EG) (A1G) (A1U) (A2G) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.17259 -10.17237 -0.74776 -0.61192 -0.42946 Alpha occ. eigenvalues -- -0.42946 -0.36325 -0.33912 -0.33912 Alpha virt. eigenvalues -- 0.10500 0.15617 0.16389 0.16389 0.19010 Alpha virt. eigenvalues -- 0.19010 0.24224 0.50789 0.53955 0.53955 Alpha virt. eigenvalues -- 0.61918 0.61918 0.66640 0.86637 0.86637 Alpha virt. eigenvalues -- 0.88174 0.89484 0.89484 0.95362 1.06488 Alpha virt. eigenvalues -- 1.32782 1.32782 1.44075 1.67853 1.67853 Alpha virt. eigenvalues -- 1.86150 2.05749 2.05793 2.06523 2.06523 Alpha virt. eigenvalues -- 2.08747 2.08747 2.26641 2.26641 2.33844 Alpha virt. eigenvalues -- 2.47977 2.47977 2.69025 2.77455 2.79949 Alpha virt. eigenvalues -- 2.79949 2.90627 2.90627 3.14656 3.23739 Alpha virt. eigenvalues -- 3.39702 3.39702 3.52139 3.52139 4.32121 Alpha virt. eigenvalues -- 4.57978 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A2U)--O (A1G)--O (A2U)--O (EU)--O Eigenvalues -- -10.17259 -10.17237 -0.74776 -0.61192 -0.42946 1 1 C 1S 0.70203 0.70221 -0.14920 -0.13000 0.00000 2 2S 0.03495 0.03526 0.28619 0.25949 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.31685 5 2PZ 0.00016 -0.00005 -0.05885 0.12757 0.00000 6 3S -0.00874 -0.01486 0.23302 0.25230 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.13684 9 3PZ -0.00085 0.00220 -0.00996 0.03679 0.00000 10 4XX -0.00640 -0.00617 -0.00938 -0.00190 -0.00948 11 4YY -0.00640 -0.00617 -0.00938 -0.00190 0.00948 12 4ZZ -0.00676 -0.00611 0.00263 -0.01724 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 0.00094 16 2 C 1S 0.70203 -0.70221 -0.14920 0.13000 0.00000 17 2S 0.03495 -0.03526 0.28619 -0.25949 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.31685 20 2PZ -0.00016 -0.00005 0.05885 0.12757 0.00000 21 3S -0.00874 0.01486 0.23302 -0.25230 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.13684 24 3PZ 0.00085 0.00220 0.00996 0.03679 0.00000 25 4XX -0.00640 0.00617 -0.00938 0.00190 0.00948 26 4YY -0.00640 0.00617 -0.00938 0.00190 -0.00948 27 4ZZ -0.00676 0.00611 0.00263 0.01724 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 -0.00094 31 3 H 1S -0.00020 0.00001 0.08772 0.11978 0.17829 32 2S 0.00191 0.00179 0.02269 0.05165 0.14437 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00011 0.00017 -0.00823 -0.00946 -0.00366 35 3PZ 0.00000 0.00004 -0.00391 -0.00184 -0.00485 36 4 H 1S -0.00020 0.00001 0.08772 0.11978 -0.08915 37 2S 0.00191 0.00179 0.02269 0.05165 -0.07219 38 3PX -0.00010 -0.00015 0.00713 0.00820 -0.00414 39 3PY -0.00006 -0.00009 0.00412 0.00473 0.00351 40 3PZ 0.00000 0.00004 -0.00391 -0.00184 0.00243 41 5 H 1S -0.00020 0.00001 0.08772 0.11978 -0.08915 42 2S 0.00191 0.00179 0.02269 0.05165 -0.07219 43 3PX 0.00010 0.00015 -0.00713 -0.00820 0.00414 44 3PY -0.00006 -0.00009 0.00412 0.00473 0.00351 45 3PZ 0.00000 0.00004 -0.00391 -0.00184 0.00243 46 6 H 1S -0.00020 -0.00001 0.08772 -0.11978 -0.17829 47 2S 0.00191 -0.00179 0.02269 -0.05165 -0.14437 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY -0.00011 0.00017 0.00823 -0.00946 -0.00366 50 3PZ 0.00000 0.00004 0.00391 -0.00184 -0.00485 51 7 H 1S -0.00020 -0.00001 0.08772 -0.11978 0.08915 52 2S 0.00191 -0.00179 0.02269 -0.05165 0.07219 53 3PX -0.00010 0.00015 0.00713 -0.00820 0.00414 54 3PY 0.00006 -0.00009 -0.00412 0.00473 0.00351 55 3PZ 0.00000 0.00004 0.00391 -0.00184 0.00243 56 8 H 1S -0.00020 -0.00001 0.08772 -0.11978 0.08915 57 2S 0.00191 -0.00179 0.02269 -0.05165 0.07219 58 3PX 0.00010 -0.00015 -0.00713 0.00820 -0.00414 59 3PY 0.00006 -0.00009 -0.00412 0.00473 0.00351 60 3PZ 0.00000 0.00004 0.00391 -0.00184 0.00243 6 7 8 9 10 (EU)--O (A1G)--O (EG)--O (EG)--O (A1G)--V Eigenvalues -- -0.42946 -0.36325 -0.33912 -0.33912 0.10500 1 1 C 1S 0.00000 0.01815 0.00000 0.00000 -0.09866 2 2S 0.00000 -0.04232 0.00000 0.00000 0.12469 3 2PX 0.31685 0.00000 0.31274 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.31274 0.00000 5 2PZ 0.00000 0.41139 0.00000 0.00000 0.12530 6 3S 0.00000 -0.05798 0.00000 0.00000 1.58848 7 3PX 0.13684 0.00000 0.14042 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14042 0.00000 9 3PZ 0.00000 0.18557 0.00000 0.00000 0.49100 10 4XX 0.00000 0.01019 0.00000 -0.01341 -0.01366 11 4YY 0.00000 0.01019 0.00000 0.01341 -0.01366 12 4ZZ 0.00000 -0.01350 0.00000 0.00000 0.00061 13 4XY -0.01095 0.00000 -0.01549 0.00000 0.00000 14 4XZ 0.00094 0.00000 0.01973 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01973 0.00000 16 2 C 1S 0.00000 0.01815 0.00000 0.00000 -0.09866 17 2S 0.00000 -0.04232 0.00000 0.00000 0.12469 18 2PX 0.31685 0.00000 -0.31274 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.31274 0.00000 20 2PZ 0.00000 -0.41139 0.00000 0.00000 -0.12530 21 3S 0.00000 -0.05798 0.00000 0.00000 1.58848 22 3PX 0.13684 0.00000 -0.14042 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.14042 0.00000 24 3PZ 0.00000 -0.18557 0.00000 0.00000 -0.49100 25 4XX 0.00000 0.01019 0.00000 -0.01341 -0.01366 26 4YY 0.00000 0.01019 0.00000 0.01341 -0.01366 27 4ZZ 0.00000 -0.01350 0.00000 0.00000 0.00061 28 4XY 0.01095 0.00000 -0.01549 0.00000 0.00000 29 4XZ -0.00094 0.00000 0.01973 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01973 0.00000 31 3 H 1S 0.00000 0.08231 0.00000 0.21672 -0.01230 32 2S 0.00000 0.08277 0.00000 0.22064 -0.78173 33 3PX 0.00590 0.00000 0.00637 0.00000 0.00000 34 3PY 0.00000 -0.00410 0.00000 -0.00372 -0.00383 35 3PZ 0.00000 0.00613 0.00000 -0.00272 0.00302 36 4 H 1S -0.15440 0.08231 -0.18768 -0.10836 -0.01230 37 2S -0.12503 0.08277 -0.19108 -0.11032 -0.78173 38 3PX -0.00127 0.00355 -0.00119 -0.00437 0.00332 39 3PY -0.00414 0.00205 -0.00437 0.00385 0.00191 40 3PZ 0.00420 0.00613 0.00235 0.00136 0.00302 41 5 H 1S 0.15440 0.08231 0.18768 -0.10836 -0.01230 42 2S 0.12503 0.08277 0.19108 -0.11032 -0.78173 43 3PX -0.00127 -0.00355 -0.00119 0.00437 -0.00332 44 3PY 0.00414 0.00205 0.00437 0.00385 0.00191 45 3PZ -0.00420 0.00613 -0.00235 0.00136 0.00302 46 6 H 1S 0.00000 0.08231 0.00000 0.21672 -0.01230 47 2S 0.00000 0.08277 0.00000 0.22064 -0.78173 48 3PX 0.00590 0.00000 -0.00637 0.00000 0.00000 49 3PY 0.00000 0.00410 0.00000 0.00372 0.00383 50 3PZ 0.00000 -0.00613 0.00000 0.00272 -0.00302 51 7 H 1S -0.15440 0.08231 0.18768 -0.10836 -0.01230 52 2S -0.12503 0.08277 0.19108 -0.11032 -0.78173 53 3PX -0.00127 0.00355 0.00119 -0.00437 0.00332 54 3PY 0.00414 -0.00205 -0.00437 -0.00385 -0.00191 55 3PZ -0.00420 -0.00613 0.00235 -0.00136 -0.00302 56 8 H 1S 0.15440 0.08231 -0.18768 -0.10836 -0.01230 57 2S 0.12503 0.08277 -0.19108 -0.11032 -0.78173 58 3PX -0.00127 -0.00355 0.00119 0.00437 -0.00332 59 3PY -0.00414 -0.00205 0.00437 -0.00385 -0.00191 60 3PZ 0.00420 -0.00613 -0.00235 -0.00136 -0.00302 11 12 13 14 15 (A2U)--V (EU)--V (EU)--V (EG)--V (EG)--V Eigenvalues -- 0.15617 0.16389 0.16389 0.19010 0.19010 1 1 C 1S -0.13182 0.00000 0.00000 0.00000 0.00000 2 2S 0.12590 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.29151 0.00000 0.27399 4 2PY 0.00000 -0.29151 0.00000 -0.27399 0.00000 5 2PZ 0.03038 0.00000 0.00000 0.00000 0.00000 6 3S 2.30250 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.76056 0.00000 1.26158 8 3PY 0.00000 -0.76056 0.00000 -1.26158 0.00000 9 3PZ -0.24892 0.00000 0.00000 0.00000 0.00000 10 4XX -0.01088 -0.00656 0.00000 -0.01213 0.00000 11 4YY -0.01088 0.00656 0.00000 0.01213 0.00000 12 4ZZ -0.01815 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00757 0.00000 0.01400 14 4XZ 0.00000 0.00000 -0.02146 0.00000 0.01088 15 4YZ 0.00000 0.02146 0.00000 -0.01088 0.00000 16 2 C 1S 0.13182 0.00000 0.00000 0.00000 0.00000 17 2S -0.12590 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.29151 0.00000 -0.27399 19 2PY 0.00000 -0.29151 0.00000 0.27399 0.00000 20 2PZ 0.03038 0.00000 0.00000 0.00000 0.00000 21 3S -2.30250 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.76056 0.00000 -1.26158 23 3PY 0.00000 -0.76056 0.00000 1.26158 0.00000 24 3PZ -0.24892 0.00000 0.00000 0.00000 0.00000 25 4XX 0.01088 0.00656 0.00000 -0.01213 0.00000 26 4YY 0.01088 -0.00656 0.00000 0.01213 0.00000 27 4ZZ 0.01815 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00757 0.00000 0.01400 29 4XZ 0.00000 0.00000 0.02146 0.00000 0.01088 30 4YZ 0.00000 -0.02146 0.00000 -0.01088 0.00000 31 3 H 1S -0.01584 0.09345 0.00000 0.05324 0.00000 32 2S -0.78953 1.18588 0.00000 1.33881 0.00000 33 3PX 0.00000 0.00000 0.00506 0.00000 0.01019 34 3PY -0.00424 0.00162 0.00000 0.00138 0.00000 35 3PZ -0.00307 0.00742 0.00000 -0.00643 0.00000 36 4 H 1S -0.01584 -0.04673 0.08093 -0.02662 0.04611 37 2S -0.78953 -0.59294 1.02700 -0.66941 1.15945 38 3PX 0.00367 0.00289 0.00005 0.00501 0.00151 39 3PY 0.00212 -0.00339 -0.00289 -0.00730 -0.00501 40 3PZ -0.00307 -0.00371 0.00642 0.00322 -0.00557 41 5 H 1S -0.01584 -0.04673 -0.08093 -0.02662 -0.04611 42 2S -0.78953 -0.59294 -1.02700 -0.66941 -1.15945 43 3PX -0.00367 -0.00289 0.00005 -0.00501 0.00151 44 3PY 0.00212 -0.00339 0.00289 -0.00730 0.00501 45 3PZ -0.00307 -0.00371 -0.00642 0.00322 0.00557 46 6 H 1S 0.01584 -0.09345 0.00000 0.05324 0.00000 47 2S 0.78953 -1.18588 0.00000 1.33881 0.00000 48 3PX 0.00000 0.00000 0.00506 0.00000 -0.01019 49 3PY -0.00424 0.00162 0.00000 -0.00138 0.00000 50 3PZ -0.00307 0.00742 0.00000 0.00643 0.00000 51 7 H 1S 0.01584 0.04673 0.08093 -0.02662 -0.04611 52 2S 0.78953 0.59294 1.02700 -0.66941 -1.15945 53 3PX -0.00367 -0.00289 0.00005 0.00501 -0.00151 54 3PY 0.00212 -0.00339 0.00289 0.00730 -0.00501 55 3PZ -0.00307 -0.00371 -0.00642 -0.00322 -0.00557 56 8 H 1S 0.01584 0.04673 -0.08093 -0.02662 0.04611 57 2S 0.78953 0.59294 -1.02700 -0.66941 1.15945 58 3PX 0.00367 0.00289 0.00005 -0.00501 -0.00151 59 3PY 0.00212 -0.00339 -0.00289 0.00730 0.00501 60 3PZ -0.00307 -0.00371 0.00642 -0.00322 0.00557 16 17 18 19 20 (A2U)--V (A1G)--V (EU)--V (EU)--V (EG)--V Eigenvalues -- 0.24224 0.50789 0.53955 0.53955 0.61918 1 1 C 1S 0.04650 0.01194 0.00000 0.00000 0.00000 2 2S -0.04448 0.04380 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.43722 -0.64823 4 2PY 0.00000 0.00000 -0.43722 0.00000 0.00000 5 2PZ 0.35891 -0.60321 0.00000 0.00000 0.00000 6 3S -0.87626 0.35340 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.74320 1.75778 8 3PY 0.00000 0.00000 0.74320 0.00000 0.00000 9 3PZ 1.68227 0.91325 0.00000 0.00000 0.00000 10 4XX -0.01240 -0.02101 0.05058 0.00000 0.00000 11 4YY -0.01240 -0.02101 -0.05058 0.00000 0.00000 12 4ZZ 0.02783 0.10950 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.05840 0.05122 14 4XZ 0.00000 0.00000 0.00000 -0.05534 0.01564 15 4YZ 0.00000 0.00000 -0.05534 0.00000 0.00000 16 2 C 1S -0.04650 0.01194 0.00000 0.00000 0.00000 17 2S 0.04448 0.04380 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.43722 0.64823 19 2PY 0.00000 0.00000 -0.43722 0.00000 0.00000 20 2PZ 0.35891 0.60321 0.00000 0.00000 0.00000 21 3S 0.87626 0.35340 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.74320 -1.75778 23 3PY 0.00000 0.00000 0.74320 0.00000 0.00000 24 3PZ 1.68227 -0.91325 0.00000 0.00000 0.00000 25 4XX 0.01240 -0.02101 -0.05058 0.00000 0.00000 26 4YY 0.01240 -0.02101 0.05058 0.00000 0.00000 27 4ZZ -0.02783 0.10950 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.05840 0.05122 29 4XZ 0.00000 0.00000 0.00000 0.05534 0.01564 30 4YZ 0.00000 0.00000 0.05534 0.00000 0.00000 31 3 H 1S -0.05475 -0.11470 -0.41668 0.00000 0.00000 32 2S -0.41539 -0.03410 -0.03587 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 0.01963 0.02788 34 3PY -0.00505 0.00801 0.02064 0.00000 0.00000 35 3PZ 0.01077 0.02324 -0.01697 0.00000 0.00000 36 4 H 1S -0.05475 -0.11470 0.20834 0.36085 0.18321 37 2S -0.41539 -0.03410 0.01793 0.03106 0.47260 38 3PX 0.00437 -0.00694 0.00044 0.02038 0.03409 39 3PY 0.00252 -0.00401 0.01988 0.00044 0.00359 40 3PZ 0.01077 0.02324 0.00848 0.01469 -0.04444 41 5 H 1S -0.05475 -0.11470 0.20834 -0.36085 -0.18321 42 2S -0.41539 -0.03410 0.01793 -0.03106 -0.47260 43 3PX -0.00437 0.00694 -0.00044 0.02038 0.03409 44 3PY 0.00252 -0.00401 0.01988 -0.00044 -0.00359 45 3PZ 0.01077 0.02324 0.00848 -0.01469 0.04444 46 6 H 1S 0.05475 -0.11470 0.41668 0.00000 0.00000 47 2S 0.41539 -0.03410 0.03587 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.01963 -0.02788 49 3PY -0.00505 -0.00801 0.02064 0.00000 0.00000 50 3PZ 0.01077 -0.02324 -0.01697 0.00000 0.00000 51 7 H 1S 0.05475 -0.11470 -0.20834 0.36085 -0.18321 52 2S 0.41539 -0.03410 -0.01793 0.03106 -0.47260 53 3PX -0.00437 -0.00694 -0.00044 0.02038 -0.03409 54 3PY 0.00252 0.00401 0.01988 -0.00044 0.00359 55 3PZ 0.01077 -0.02324 0.00848 -0.01469 -0.04444 56 8 H 1S 0.05475 -0.11470 -0.20834 -0.36085 0.18321 57 2S 0.41539 -0.03410 -0.01793 -0.03106 0.47260 58 3PX 0.00437 0.00694 0.00044 0.02038 -0.03409 59 3PY 0.00252 0.00401 0.01988 0.00044 -0.00359 60 3PZ 0.01077 -0.02324 0.00848 0.01469 0.04444 21 22 23 24 25 (EG)--V (A2U)--V (EU)--V (EU)--V (A1G)--V Eigenvalues -- 0.61918 0.66640 0.86637 0.86637 0.88174 1 1 C 1S 0.00000 -0.04659 0.00000 0.00000 0.05246 2 2S 0.00000 0.31901 0.00000 0.00000 -0.40591 3 2PX 0.00000 0.00000 0.00000 -0.62618 0.00000 4 2PY -0.64823 0.00000 0.62618 0.00000 0.00000 5 2PZ 0.00000 -0.77830 0.00000 0.00000 -0.32604 6 3S 0.00000 -0.93100 0.00000 0.00000 0.71152 7 3PX 0.00000 0.00000 0.00000 1.10693 0.00000 8 3PY 1.75778 0.00000 -1.10693 0.00000 0.00000 9 3PZ 0.00000 1.80877 0.00000 0.00000 0.25798 10 4XX 0.04436 0.03052 0.10029 0.00000 0.07097 11 4YY -0.04436 0.03052 -0.10029 0.00000 0.07097 12 4ZZ 0.00000 -0.07933 0.00000 0.00000 -0.07646 13 4XY 0.00000 0.00000 0.00000 -0.11580 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.13782 0.00000 15 4YZ 0.01564 0.00000 -0.13782 0.00000 0.00000 16 2 C 1S 0.00000 0.04659 0.00000 0.00000 0.05246 17 2S 0.00000 -0.31901 0.00000 0.00000 -0.40591 18 2PX 0.00000 0.00000 0.00000 -0.62618 0.00000 19 2PY 0.64823 0.00000 0.62618 0.00000 0.00000 20 2PZ 0.00000 -0.77830 0.00000 0.00000 0.32604 21 3S 0.00000 0.93100 0.00000 0.00000 0.71152 22 3PX 0.00000 0.00000 0.00000 1.10693 0.00000 23 3PY -1.75778 0.00000 -1.10693 0.00000 0.00000 24 3PZ 0.00000 1.80877 0.00000 0.00000 -0.25798 25 4XX 0.04436 -0.03052 -0.10029 0.00000 0.07097 26 4YY -0.04436 -0.03052 0.10029 0.00000 0.07097 27 4ZZ 0.00000 0.07933 0.00000 0.00000 -0.07646 28 4XY 0.00000 0.00000 0.00000 0.11580 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.13782 0.00000 30 4YZ 0.01564 0.00000 0.13782 0.00000 0.00000 31 3 H 1S -0.21156 -0.12759 -0.48821 0.00000 0.47645 32 2S -0.54571 -0.27937 1.33821 0.00000 -0.45026 33 3PX 0.00000 0.00000 0.00000 -0.02083 0.00000 34 3PY 0.03616 0.00487 -0.07012 0.00000 0.06419 35 3PZ 0.05132 -0.01856 -0.01863 0.00000 0.00018 36 4 H 1S 0.10578 -0.12759 0.24411 -0.42281 0.47645 37 2S 0.27285 -0.27937 -0.66910 1.15892 -0.45026 38 3PX 0.00359 -0.00422 -0.03938 0.04738 -0.05559 39 3PY 0.02995 -0.00244 -0.00191 0.03938 -0.03209 40 3PZ -0.02566 -0.01856 0.00931 -0.01613 0.00018 41 5 H 1S 0.10578 -0.12759 0.24411 0.42281 0.47645 42 2S 0.27285 -0.27937 -0.66910 -1.15892 -0.45026 43 3PX -0.00359 0.00422 0.03938 0.04738 0.05559 44 3PY 0.02995 -0.00244 -0.00191 -0.03938 -0.03209 45 3PZ -0.02566 -0.01856 0.00931 0.01613 0.00018 46 6 H 1S -0.21156 0.12759 0.48821 0.00000 0.47645 47 2S -0.54571 0.27937 -1.33821 0.00000 -0.45026 48 3PX 0.00000 0.00000 0.00000 -0.02083 0.00000 49 3PY -0.03616 0.00487 -0.07012 0.00000 -0.06419 50 3PZ -0.05132 -0.01856 -0.01863 0.00000 -0.00018 51 7 H 1S 0.10578 0.12759 -0.24411 -0.42281 0.47645 52 2S 0.27285 0.27937 0.66910 1.15892 -0.45026 53 3PX 0.00359 0.00422 0.03938 0.04738 -0.05559 54 3PY -0.02995 -0.00244 -0.00191 -0.03938 0.03209 55 3PZ 0.02566 -0.01856 0.00931 0.01613 -0.00018 56 8 H 1S 0.10578 0.12759 -0.24411 0.42281 0.47645 57 2S 0.27285 0.27937 0.66910 -1.15892 -0.45026 58 3PX -0.00359 -0.00422 -0.03938 0.04738 0.05559 59 3PY -0.02995 -0.00244 -0.00191 0.03938 0.03209 60 3PZ 0.02566 -0.01856 0.00931 -0.01613 -0.00018 26 27 28 29 30 (EG)--V (EG)--V (A2U)--V (A1G)--V (EU)--V Eigenvalues -- 0.89484 0.89484 0.95362 1.06488 1.32782 1 1 C 1S 0.00000 0.00000 0.03727 -0.06232 0.00000 2 2S 0.00000 0.00000 -0.94736 -1.44310 0.00000 3 2PX -0.41497 0.00000 0.00000 0.00000 0.01896 4 2PY 0.00000 0.41497 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.29724 0.02696 0.00000 6 3S 0.00000 0.00000 2.10201 3.21358 0.00000 7 3PX 0.56007 0.00000 0.00000 0.00000 0.07210 8 3PY 0.00000 -0.56007 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.60052 0.54366 0.00000 10 4XX 0.00000 0.15595 0.02332 -0.04900 0.00000 11 4YY 0.00000 -0.15595 0.02332 -0.04900 0.00000 12 4ZZ 0.00000 0.00000 -0.05315 -0.14701 0.00000 13 4XY -0.18008 0.00000 0.00000 0.00000 0.26693 14 4XZ 0.06041 0.00000 0.00000 0.00000 0.42721 15 4YZ 0.00000 -0.06041 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.03727 -0.06232 0.00000 17 2S 0.00000 0.00000 0.94736 -1.44310 0.00000 18 2PX 0.41497 0.00000 0.00000 0.00000 0.01896 19 2PY 0.00000 -0.41497 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.29724 -0.02696 0.00000 21 3S 0.00000 0.00000 -2.10201 3.21358 0.00000 22 3PX -0.56007 0.00000 0.00000 0.00000 0.07210 23 3PY 0.00000 0.56007 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.60052 -0.54366 0.00000 25 4XX 0.00000 0.15595 -0.02332 -0.04900 0.00000 26 4YY 0.00000 -0.15595 -0.02332 -0.04900 0.00000 27 4ZZ 0.00000 0.00000 0.05315 -0.14701 0.00000 28 4XY -0.18008 0.00000 0.00000 0.00000 -0.26693 29 4XZ 0.06041 0.00000 0.00000 0.00000 -0.42721 30 4YZ 0.00000 -0.06041 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 -0.63140 0.38025 -0.18586 0.00000 32 2S 0.00000 1.01929 -0.86765 -0.79102 0.00000 33 3PX -0.06082 0.00000 0.00000 0.00000 0.19342 34 3PY 0.00000 -0.05183 0.06365 0.01205 0.00000 35 3PZ 0.00000 -0.03517 0.01605 -0.01070 0.00000 36 4 H 1S -0.54681 0.31570 0.38025 -0.18586 0.05355 37 2S 0.88273 -0.50964 -0.86765 -0.79102 0.03167 38 3PX 0.02367 -0.04878 -0.05512 -0.01044 0.00086 39 3PY 0.04878 0.03266 -0.03182 -0.00603 -0.11118 40 3PZ -0.03046 0.01758 0.01605 -0.01070 -0.12091 41 5 H 1S 0.54681 0.31570 0.38025 -0.18586 -0.05355 42 2S -0.88273 -0.50964 -0.86765 -0.79102 -0.03167 43 3PX 0.02367 0.04878 0.05512 0.01044 0.00086 44 3PY -0.04878 0.03266 -0.03182 -0.00603 0.11118 45 3PZ 0.03046 0.01758 0.01605 -0.01070 0.12091 46 6 H 1S 0.00000 -0.63140 -0.38025 -0.18586 0.00000 47 2S 0.00000 1.01929 0.86765 -0.79102 0.00000 48 3PX 0.06082 0.00000 0.00000 0.00000 0.19342 49 3PY 0.00000 0.05183 0.06365 -0.01205 0.00000 50 3PZ 0.00000 0.03517 0.01605 0.01070 0.00000 51 7 H 1S 0.54681 0.31570 -0.38025 -0.18586 0.05355 52 2S -0.88273 -0.50964 0.86765 -0.79102 0.03167 53 3PX -0.02367 -0.04878 0.05512 -0.01044 0.00086 54 3PY 0.04878 -0.03266 -0.03182 0.00603 0.11118 55 3PZ -0.03046 -0.01758 0.01605 0.01070 0.12091 56 8 H 1S -0.54681 0.31570 -0.38025 -0.18586 -0.05355 57 2S 0.88273 -0.50964 0.86765 -0.79102 -0.03167 58 3PX -0.02367 0.04878 -0.05512 0.01044 0.00086 59 3PY -0.04878 -0.03266 -0.03182 0.00603 -0.11118 60 3PZ 0.03046 -0.01758 0.01605 0.01070 -0.12091 31 32 33 34 35 (EU)--V (A2U)--V (EG)--V (EG)--V (A1G)--V Eigenvalues -- 1.32782 1.44075 1.67853 1.67853 1.86150 1 1 C 1S 0.00000 -0.13158 0.00000 0.00000 0.02654 2 2S 0.00000 -1.54702 0.00000 0.00000 -0.37472 3 2PX 0.00000 0.00000 0.00000 -0.09106 0.00000 4 2PY 0.01896 0.00000 -0.09106 0.00000 0.00000 5 2PZ 0.00000 0.02007 0.00000 0.00000 0.30896 6 3S 0.00000 5.71249 0.00000 0.00000 0.02389 7 3PX 0.00000 0.00000 0.00000 0.73774 0.00000 8 3PY 0.07210 0.00000 0.73774 0.00000 0.00000 9 3PZ 0.00000 -1.44274 0.00000 0.00000 -0.45497 10 4XX 0.23116 -0.08540 -0.25862 0.00000 -0.24660 11 4YY -0.23116 -0.08540 0.25862 0.00000 -0.24660 12 4ZZ 0.00000 -0.00615 0.00000 0.00000 0.60742 13 4XY 0.00000 0.00000 0.00000 -0.29863 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.36371 0.00000 15 4YZ 0.42721 0.00000 -0.36371 0.00000 0.00000 16 2 C 1S 0.00000 0.13158 0.00000 0.00000 0.02654 17 2S 0.00000 1.54702 0.00000 0.00000 -0.37472 18 2PX 0.00000 0.00000 0.00000 0.09106 0.00000 19 2PY 0.01896 0.00000 0.09106 0.00000 0.00000 20 2PZ 0.00000 0.02007 0.00000 0.00000 -0.30896 21 3S 0.00000 -5.71249 0.00000 0.00000 0.02389 22 3PX 0.00000 0.00000 0.00000 -0.73774 0.00000 23 3PY 0.07210 0.00000 -0.73774 0.00000 0.00000 24 3PZ 0.00000 -1.44274 0.00000 0.00000 0.45497 25 4XX -0.23116 0.08540 -0.25862 0.00000 -0.24660 26 4YY 0.23116 0.08540 0.25862 0.00000 -0.24660 27 4ZZ 0.00000 0.00615 0.00000 0.00000 0.60742 28 4XY 0.00000 0.00000 0.00000 -0.29863 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.36371 0.00000 30 4YZ -0.42721 0.00000 -0.36371 0.00000 0.00000 31 3 H 1S -0.06184 -0.46479 -0.15787 0.00000 0.16569 32 2S -0.03657 -0.44777 -0.27522 0.00000 -0.04574 33 3PX 0.00000 0.00000 0.00000 -0.08559 0.00000 34 3PY -0.06333 -0.00500 0.11701 0.00000 0.02962 35 3PZ 0.13962 -0.00230 -0.31803 0.00000 0.13424 36 4 H 1S 0.03092 -0.46479 0.07893 0.13672 0.16569 37 2S 0.01828 -0.44777 0.13761 0.23835 -0.04574 38 3PX -0.11118 0.00433 0.08773 0.06636 -0.02565 39 3PY 0.12923 0.00250 -0.03494 0.08773 -0.01481 40 3PZ -0.06981 -0.00230 0.15901 0.27542 0.13424 41 5 H 1S 0.03092 -0.46479 0.07893 -0.13672 0.16569 42 2S 0.01828 -0.44777 0.13761 -0.23835 -0.04574 43 3PX 0.11118 -0.00433 -0.08773 0.06636 0.02565 44 3PY 0.12923 0.00250 -0.03494 -0.08773 -0.01481 45 3PZ -0.06981 -0.00230 0.15901 -0.27542 0.13424 46 6 H 1S 0.06184 0.46479 -0.15787 0.00000 0.16569 47 2S 0.03657 0.44777 -0.27522 0.00000 -0.04574 48 3PX 0.00000 0.00000 0.00000 0.08559 0.00000 49 3PY -0.06333 -0.00500 -0.11701 0.00000 -0.02962 50 3PZ 0.13962 -0.00230 0.31803 0.00000 -0.13424 51 7 H 1S -0.03092 0.46479 0.07893 -0.13672 0.16569 52 2S -0.01828 0.44777 0.13761 -0.23835 -0.04574 53 3PX 0.11118 -0.00433 0.08773 -0.06636 -0.02565 54 3PY 0.12923 0.00250 0.03494 0.08773 0.01481 55 3PZ -0.06981 -0.00230 -0.15901 0.27542 -0.13424 56 8 H 1S -0.03092 0.46479 0.07893 0.13672 0.16569 57 2S -0.01828 0.44777 0.13761 0.23835 -0.04574 58 3PX -0.11118 0.00433 -0.08773 -0.06636 0.02565 59 3PY 0.12923 0.00250 0.03494 -0.08773 0.01481 60 3PZ -0.06981 -0.00230 -0.15901 -0.27542 -0.13424 36 37 38 39 40 (A1U)--V (A2G)--V (EU)--V (EU)--V (EG)--V Eigenvalues -- 2.05749 2.05793 2.06523 2.06523 2.08747 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.07019 0.00000 -0.10833 4 2PY 0.00000 0.00000 0.00000 0.07019 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.23265 0.00000 0.68371 8 3PY 0.00000 0.00000 0.00000 -0.23265 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.31286 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.31286 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.36126 0.00000 -0.46242 14 4XZ 0.00000 0.00000 -0.35433 0.00000 0.18573 15 4YZ 0.00000 0.00000 0.00000 -0.35433 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.07019 0.00000 0.10833 19 2PY 0.00000 0.00000 0.00000 0.07019 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.23265 0.00000 -0.68371 23 3PY 0.00000 0.00000 0.00000 -0.23265 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 -0.31286 0.00000 26 4YY 0.00000 0.00000 0.00000 0.31286 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.36126 0.00000 -0.46242 29 4XZ 0.00000 0.00000 0.35433 0.00000 0.18573 30 4YZ 0.00000 0.00000 0.00000 0.35433 0.00000 31 3 H 1S 0.00000 0.00000 0.00000 0.39661 0.00000 32 2S 0.00000 0.00000 0.00000 -0.13218 0.00000 33 3PX 0.41146 0.41147 0.16998 0.00000 -0.15593 34 3PY 0.00000 0.00000 0.00000 0.23826 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.11139 0.00000 36 4 H 1S 0.00000 0.00000 -0.34348 -0.19831 0.38953 37 2S 0.00000 0.00000 0.11447 0.06609 0.00835 38 3PX -0.20573 -0.20573 0.22119 0.02957 -0.24757 39 3PY 0.35634 0.35634 0.02957 0.18705 -0.05291 40 3PZ 0.00000 0.00000 -0.09647 -0.05570 -0.10396 41 5 H 1S 0.00000 0.00000 0.34348 -0.19831 -0.38953 42 2S 0.00000 0.00000 -0.11447 0.06609 -0.00835 43 3PX -0.20573 -0.20573 0.22119 -0.02957 -0.24757 44 3PY -0.35634 -0.35634 -0.02957 0.18705 0.05291 45 3PZ 0.00000 0.00000 0.09647 -0.05570 0.10396 46 6 H 1S 0.00000 0.00000 0.00000 -0.39661 0.00000 47 2S 0.00000 0.00000 0.00000 0.13218 0.00000 48 3PX 0.41146 -0.41147 0.16998 0.00000 0.15593 49 3PY 0.00000 0.00000 0.00000 0.23826 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.11139 0.00000 51 7 H 1S 0.00000 0.00000 -0.34348 0.19831 -0.38953 52 2S 0.00000 0.00000 0.11447 -0.06609 -0.00835 53 3PX -0.20573 0.20573 0.22119 -0.02957 0.24757 54 3PY -0.35634 0.35634 -0.02957 0.18705 -0.05291 55 3PZ 0.00000 0.00000 0.09647 -0.05570 -0.10396 56 8 H 1S 0.00000 0.00000 0.34348 0.19831 0.38953 57 2S 0.00000 0.00000 -0.11447 -0.06609 0.00835 58 3PX -0.20573 0.20573 0.22119 0.02957 0.24757 59 3PY 0.35634 -0.35634 0.02957 0.18705 0.05291 60 3PZ 0.00000 0.00000 -0.09647 -0.05570 0.10396 41 42 43 44 45 (EG)--V (EU)--V (EU)--V (A2U)--V (EG)--V Eigenvalues -- 2.08747 2.26641 2.26641 2.33844 2.47977 1 1 C 1S 0.00000 0.00000 0.00000 -0.08104 0.00000 2 2S 0.00000 0.00000 0.00000 -0.01886 0.00000 3 2PX 0.00000 0.09037 0.00000 0.00000 0.00000 4 2PY -0.10833 0.00000 -0.09037 0.00000 0.12469 5 2PZ 0.00000 0.00000 0.00000 -0.26065 0.00000 6 3S 0.00000 0.00000 0.00000 1.96981 0.00000 7 3PX 0.00000 -0.34420 0.00000 0.00000 0.00000 8 3PY 0.68371 0.00000 0.34420 0.00000 0.66444 9 3PZ 0.00000 0.00000 0.00000 -1.43211 0.00000 10 4XX -0.40046 0.00000 0.00762 -0.30378 0.13120 11 4YY 0.40046 0.00000 -0.00762 -0.30378 -0.13120 12 4ZZ 0.00000 0.00000 0.00000 0.53684 0.00000 13 4XY 0.00000 -0.00880 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.20004 0.00000 0.00000 0.00000 15 4YZ 0.18573 0.00000 -0.20004 0.00000 -0.38639 16 2 C 1S 0.00000 0.00000 0.00000 0.08104 0.00000 17 2S 0.00000 0.00000 0.00000 0.01886 0.00000 18 2PX 0.00000 0.09037 0.00000 0.00000 0.00000 19 2PY 0.10833 0.00000 -0.09037 0.00000 -0.12469 20 2PZ 0.00000 0.00000 0.00000 -0.26065 0.00000 21 3S 0.00000 0.00000 0.00000 -1.96981 0.00000 22 3PX 0.00000 -0.34420 0.00000 0.00000 0.00000 23 3PY -0.68371 0.00000 0.34420 0.00000 -0.66444 24 3PZ 0.00000 0.00000 0.00000 -1.43211 0.00000 25 4XX -0.40046 0.00000 -0.00762 0.30378 0.13120 26 4YY 0.40046 0.00000 0.00762 0.30378 -0.13120 27 4ZZ 0.00000 0.00000 0.00000 -0.53684 0.00000 28 4XY 0.00000 0.00880 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.20004 0.00000 0.00000 0.00000 30 4YZ 0.18573 0.00000 0.20004 0.00000 -0.38639 31 3 H 1S -0.44979 0.00000 0.02708 -0.00180 -0.00146 32 2S -0.00964 0.00000 -0.25973 0.02003 -0.36425 33 3PX 0.00000 0.22714 0.00000 0.00000 0.00000 34 3PY -0.27812 0.00000 -0.22647 -0.00978 0.01776 35 3PZ 0.12004 0.00000 0.50805 0.33199 0.32477 36 4 H 1S 0.22489 0.02345 -0.01354 -0.00180 0.00073 37 2S 0.00482 -0.22494 0.12987 0.02003 0.18213 38 3PX -0.05291 0.22664 0.00029 0.00847 0.20538 39 3PY -0.18648 -0.00029 -0.22697 0.00489 -0.33798 40 3PZ -0.06002 0.43998 -0.25402 0.33199 -0.16238 41 5 H 1S 0.22489 -0.02345 -0.01354 -0.00180 0.00073 42 2S 0.00482 0.22494 0.12987 0.02003 0.18213 43 3PX 0.05291 0.22664 -0.00029 -0.00847 -0.20538 44 3PY -0.18648 0.00029 -0.22697 0.00489 -0.33798 45 3PZ -0.06002 -0.43998 -0.25402 0.33199 -0.16238 46 6 H 1S -0.44979 0.00000 -0.02708 0.00180 -0.00146 47 2S -0.00964 0.00000 0.25973 -0.02003 -0.36425 48 3PX 0.00000 0.22714 0.00000 0.00000 0.00000 49 3PY 0.27812 0.00000 -0.22647 -0.00978 -0.01776 50 3PZ -0.12004 0.00000 0.50805 0.33199 -0.32477 51 7 H 1S 0.22489 0.02345 0.01354 0.00180 0.00073 52 2S 0.00482 -0.22494 -0.12987 -0.02003 0.18213 53 3PX -0.05291 0.22664 -0.00029 -0.00847 0.20538 54 3PY 0.18648 0.00029 -0.22697 0.00489 0.33798 55 3PZ 0.06002 -0.43998 -0.25402 0.33199 0.16238 56 8 H 1S 0.22489 -0.02345 0.01354 0.00180 0.00073 57 2S 0.00482 0.22494 -0.12987 -0.02003 0.18213 58 3PX 0.05291 0.22664 0.00029 0.00847 -0.20538 59 3PY 0.18648 -0.00029 -0.22697 0.00489 0.33798 60 3PZ 0.06002 0.43998 -0.25402 0.33199 0.16238 46 47 48 49 50 (EG)--V (A1G)--V (A2U)--V (EU)--V (EU)--V Eigenvalues -- 2.47977 2.69025 2.77455 2.79949 2.79949 1 1 C 1S 0.00000 0.01418 -0.03945 0.00000 0.00000 2 2S 0.00000 -0.04746 0.25554 0.00000 0.00000 3 2PX 0.12469 0.00000 0.00000 -0.13080 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.13080 5 2PZ 0.00000 -0.06013 -0.08200 0.00000 0.00000 6 3S 0.00000 -0.39987 0.13351 0.00000 0.00000 7 3PX 0.66444 0.00000 0.00000 -0.26391 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.26391 9 3PZ 0.00000 -0.38627 0.36314 0.00000 0.00000 10 4XX 0.00000 0.20707 -0.33881 0.00000 0.39135 11 4YY 0.00000 0.20707 -0.33881 0.00000 -0.39135 12 4ZZ 0.00000 -0.27691 0.63349 0.00000 0.00000 13 4XY 0.15150 0.00000 0.00000 -0.45189 0.00000 14 4XZ -0.38639 0.00000 0.00000 -0.30699 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.30699 16 2 C 1S 0.00000 0.01418 0.03945 0.00000 0.00000 17 2S 0.00000 -0.04746 -0.25554 0.00000 0.00000 18 2PX -0.12469 0.00000 0.00000 -0.13080 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.13080 20 2PZ 0.00000 0.06013 -0.08200 0.00000 0.00000 21 3S 0.00000 -0.39987 -0.13351 0.00000 0.00000 22 3PX -0.66444 0.00000 0.00000 -0.26391 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.26391 24 3PZ 0.00000 0.38627 0.36314 0.00000 0.00000 25 4XX 0.00000 0.20707 0.33881 0.00000 -0.39135 26 4YY 0.00000 0.20707 0.33881 0.00000 0.39135 27 4ZZ 0.00000 -0.27691 -0.63349 0.00000 0.00000 28 4XY 0.15150 0.00000 0.00000 0.45189 0.00000 29 4XZ -0.38639 0.00000 0.00000 0.30699 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.30699 31 3 H 1S 0.00000 0.01634 0.02484 0.00000 -0.00229 32 2S 0.00000 0.11888 -0.17555 0.00000 -0.24791 33 3PX -0.45655 0.00000 0.00000 0.54768 0.00000 34 3PY 0.00000 -0.17901 0.25236 0.00000 0.19590 35 3PZ 0.00000 0.41919 -0.28620 0.00000 -0.12041 36 4 H 1S 0.00126 0.01634 0.02484 -0.00198 0.00115 37 2S 0.31545 0.11888 -0.17555 -0.21470 0.12395 38 3PX -0.10082 0.15502 -0.21855 -0.01001 0.32198 39 3PY 0.20538 0.08950 -0.12618 -0.32198 -0.36178 40 3PZ -0.28126 0.41919 -0.28620 -0.10428 0.06021 41 5 H 1S -0.00126 0.01634 0.02484 0.00198 0.00115 42 2S -0.31545 0.11888 -0.17555 0.21470 0.12395 43 3PX -0.10082 -0.15502 0.21855 -0.01001 -0.32198 44 3PY -0.20538 0.08950 -0.12618 0.32198 -0.36178 45 3PZ 0.28126 0.41919 -0.28620 0.10428 0.06021 46 6 H 1S 0.00000 0.01634 -0.02484 0.00000 0.00229 47 2S 0.00000 0.11888 0.17555 0.00000 0.24791 48 3PX 0.45655 0.00000 0.00000 0.54768 0.00000 49 3PY 0.00000 0.17901 0.25236 0.00000 0.19590 50 3PZ 0.00000 -0.41919 -0.28620 0.00000 -0.12041 51 7 H 1S -0.00126 0.01634 -0.02484 -0.00198 -0.00115 52 2S -0.31545 0.11888 0.17555 -0.21470 -0.12395 53 3PX 0.10082 0.15502 0.21855 -0.01001 -0.32198 54 3PY 0.20538 -0.08950 -0.12618 0.32198 -0.36178 55 3PZ -0.28126 -0.41919 -0.28620 0.10428 0.06021 56 8 H 1S 0.00126 0.01634 -0.02484 0.00198 -0.00115 57 2S 0.31545 0.11888 0.17555 0.21470 -0.12395 58 3PX 0.10082 -0.15502 -0.21855 -0.01001 0.32198 59 3PY -0.20538 -0.08950 -0.12618 -0.32198 -0.36178 60 3PZ 0.28126 -0.41919 -0.28620 -0.10428 0.06021 51 52 53 54 55 (EG)--V (EG)--V (A1G)--V (A2U)--V (EG)--V Eigenvalues -- 2.90627 2.90627 3.14656 3.23739 3.39702 1 1 C 1S 0.00000 0.00000 -0.08881 0.06965 0.00000 2 2S 0.00000 0.00000 0.62596 -0.55944 0.00000 3 2PX 0.00000 -0.21162 0.00000 0.00000 0.00000 4 2PY -0.21162 0.00000 0.00000 0.00000 0.59205 5 2PZ 0.00000 0.00000 0.27335 -0.45837 0.00000 6 3S 0.00000 0.00000 0.67344 -0.44814 0.00000 7 3PX 0.00000 0.21430 0.00000 0.00000 0.00000 8 3PY 0.21430 0.00000 0.00000 0.00000 0.50381 9 3PZ 0.00000 0.00000 0.17683 -0.45301 0.00000 10 4XX 0.42040 0.00000 0.10488 -0.23426 -0.45686 11 4YY -0.42040 0.00000 0.10488 -0.23426 0.45686 12 4ZZ 0.00000 0.00000 -0.33090 0.69244 0.00000 13 4XY 0.00000 0.48544 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.40910 0.00000 0.00000 0.00000 15 4YZ 0.40910 0.00000 0.00000 0.00000 0.65322 16 2 C 1S 0.00000 0.00000 -0.08881 -0.06965 0.00000 17 2S 0.00000 0.00000 0.62596 0.55944 0.00000 18 2PX 0.00000 0.21162 0.00000 0.00000 0.00000 19 2PY 0.21162 0.00000 0.00000 0.00000 -0.59205 20 2PZ 0.00000 0.00000 -0.27335 -0.45837 0.00000 21 3S 0.00000 0.00000 0.67344 0.44814 0.00000 22 3PX 0.00000 -0.21430 0.00000 0.00000 0.00000 23 3PY -0.21430 0.00000 0.00000 0.00000 -0.50381 24 3PZ 0.00000 0.00000 -0.17683 -0.45301 0.00000 25 4XX 0.42040 0.00000 0.10488 0.23426 -0.45686 26 4YY -0.42040 0.00000 0.10488 0.23426 0.45686 27 4ZZ 0.00000 0.00000 -0.33090 -0.69244 0.00000 28 4XY 0.00000 0.48544 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.40910 0.00000 0.00000 0.00000 30 4YZ 0.40910 0.00000 0.00000 0.00000 0.65322 31 3 H 1S 0.04932 0.00000 -0.24339 0.24556 -0.54060 32 2S -0.01936 0.00000 -0.24419 0.30445 -0.38170 33 3PX 0.00000 -0.43459 0.00000 0.00000 0.00000 34 3PY -0.08870 0.00000 0.50008 -0.47652 0.76181 35 3PZ -0.39692 0.00000 0.19436 -0.20306 0.18125 36 4 H 1S -0.02466 -0.04272 -0.24339 0.24556 0.27030 37 2S 0.00968 0.01677 -0.24419 0.30445 0.19085 38 3PX 0.14978 -0.17517 -0.43308 0.41268 0.37977 39 3PY -0.34812 0.14978 -0.25004 0.23826 0.10402 40 3PZ 0.19846 0.34374 0.19436 -0.20306 -0.09062 41 5 H 1S -0.02466 0.04272 -0.24339 0.24556 0.27030 42 2S 0.00968 -0.01677 -0.24419 0.30445 0.19085 43 3PX -0.14978 -0.17517 0.43308 -0.41268 -0.37977 44 3PY -0.34812 -0.14978 -0.25004 0.23826 0.10402 45 3PZ 0.19846 -0.34374 0.19436 -0.20306 -0.09062 46 6 H 1S 0.04932 0.00000 -0.24339 -0.24556 -0.54060 47 2S -0.01936 0.00000 -0.24419 -0.30445 -0.38170 48 3PX 0.00000 0.43459 0.00000 0.00000 0.00000 49 3PY 0.08870 0.00000 -0.50008 -0.47652 -0.76181 50 3PZ 0.39692 0.00000 -0.19436 -0.20306 -0.18125 51 7 H 1S -0.02466 0.04272 -0.24339 -0.24556 0.27030 52 2S 0.00968 -0.01677 -0.24419 -0.30445 0.19085 53 3PX 0.14978 0.17517 -0.43308 -0.41268 0.37977 54 3PY 0.34812 0.14978 0.25004 0.23826 -0.10402 55 3PZ -0.19846 0.34374 -0.19436 -0.20306 0.09062 56 8 H 1S -0.02466 -0.04272 -0.24339 -0.24556 0.27030 57 2S 0.00968 0.01677 -0.24419 -0.30445 0.19085 58 3PX -0.14978 0.17517 0.43308 0.41268 -0.37977 59 3PY 0.34812 -0.14978 0.25004 0.23826 -0.10402 60 3PZ -0.19846 -0.34374 -0.19436 -0.20306 0.09062 56 57 58 59 60 (EG)--V (EU)--V (EU)--V (A1G)--V (A2U)--V Eigenvalues -- 3.39702 3.52139 3.52139 4.32121 4.57978 1 1 C 1S 0.00000 0.00000 0.00000 -0.34269 -0.34673 2 2S 0.00000 0.00000 0.00000 1.97129 1.96424 3 2PX 0.59205 -0.61029 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.61029 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.16184 -0.03920 6 3S 0.00000 0.00000 0.00000 1.23336 2.25826 7 3PX 0.50381 -0.43318 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.43318 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.05310 -0.36846 10 4XX 0.00000 0.00000 -0.63236 -1.49734 -1.47171 11 4YY 0.00000 0.00000 0.63236 -1.49734 -1.47171 12 4ZZ 0.00000 0.00000 0.00000 -1.18286 -1.51529 13 4XY -0.52754 0.73018 0.00000 0.00000 0.00000 14 4XZ 0.65322 -0.46789 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.46789 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 -0.34269 0.34673 17 2S 0.00000 0.00000 0.00000 1.97129 -1.96424 18 2PX -0.59205 -0.61029 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.61029 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.16184 -0.03920 21 3S 0.00000 0.00000 0.00000 1.23336 -2.25826 22 3PX -0.50381 -0.43318 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.43318 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.05310 -0.36846 25 4XX 0.00000 0.00000 0.63236 -1.49734 1.47171 26 4YY 0.00000 0.00000 -0.63236 -1.49734 1.47171 27 4ZZ 0.00000 0.00000 0.00000 -1.18286 1.51529 28 4XY -0.52754 -0.73018 0.00000 0.00000 0.00000 29 4XZ 0.65322 0.46789 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.46789 0.00000 0.00000 31 3 H 1S 0.00000 0.00000 -0.55989 0.20952 0.13835 32 2S 0.00000 0.00000 -0.43062 -0.27826 -0.25714 33 3PX -0.11524 -0.01851 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.73008 -0.21777 -0.21978 35 3PZ 0.00000 0.00000 0.36123 -0.05300 -0.07769 36 4 H 1S 0.46817 -0.48488 0.27995 0.20952 0.13835 37 2S 0.33056 -0.37293 0.21531 -0.27826 -0.25714 38 3PX 0.54255 -0.55219 0.30812 0.18860 0.19033 39 3PY 0.37977 -0.30812 0.19640 0.10889 0.10989 40 3PZ -0.15697 0.31283 -0.18061 -0.05300 -0.07769 41 5 H 1S -0.46817 0.48488 0.27995 0.20952 0.13835 42 2S -0.33056 0.37293 0.21531 -0.27826 -0.25714 43 3PX 0.54255 -0.55219 -0.30812 -0.18860 -0.19033 44 3PY -0.37977 0.30812 0.19640 0.10889 0.10989 45 3PZ 0.15697 -0.31283 -0.18061 -0.05300 -0.07769 46 6 H 1S 0.00000 0.00000 0.55989 0.20952 -0.13835 47 2S 0.00000 0.00000 0.43062 -0.27826 0.25714 48 3PX 0.11524 -0.01851 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.73008 0.21777 -0.21978 50 3PZ 0.00000 0.00000 0.36123 0.05300 -0.07769 51 7 H 1S -0.46817 -0.48488 -0.27995 0.20952 -0.13835 52 2S -0.33056 -0.37293 -0.21531 -0.27826 0.25714 53 3PX -0.54255 -0.55219 -0.30812 0.18860 -0.19033 54 3PY 0.37977 0.30812 0.19640 -0.10889 0.10989 55 3PZ -0.15697 -0.31283 -0.18061 0.05300 -0.07769 56 8 H 1S 0.46817 0.48488 -0.27995 0.20952 -0.13835 57 2S 0.33056 0.37293 -0.21531 -0.27826 0.25714 58 3PX -0.54255 -0.55219 0.30812 -0.18860 0.19033 59 3PY -0.37977 -0.30812 0.19640 -0.10889 0.10989 60 3PZ 0.15697 0.31283 -0.18061 0.05300 -0.07769 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05087 2 2S -0.05581 0.30699 3 2PX 0.00000 0.00000 0.39639 4 2PY 0.00000 0.00000 0.00000 0.39639 5 2PZ -0.00051 -0.00229 0.00000 0.00000 0.37795 6 3S -0.17039 0.26756 0.00000 0.00000 -0.01076 7 3PX 0.00000 0.00000 0.17454 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.17454 0.00000 9 3PZ 0.00204 -0.00222 0.00000 0.00000 0.16324 10 4XX -0.01398 -0.00810 0.00000 -0.01440 0.00900 11 4YY -0.01398 -0.00810 0.00000 0.01440 0.00900 12 4ZZ -0.01486 -0.00720 0.00000 0.00000 -0.01582 13 4XY 0.00000 0.00000 -0.01663 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01293 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01293 0.00000 16 2 C 1S 0.01089 -0.01992 0.00000 0.00000 0.06596 17 2S -0.01992 0.03268 0.00000 0.00000 -0.13469 18 2PX 0.00000 0.00000 0.00517 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00517 0.00000 20 2PZ -0.06596 0.13469 0.00000 0.00000 -0.31286 21 3S 0.00256 0.00778 0.00000 0.00000 -0.13951 22 3PX 0.00000 0.00000 -0.00111 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00111 0.00000 24 3PZ -0.01499 0.04071 0.00000 0.00000 -0.14447 25 4XX 0.00235 -0.00525 0.00000 -0.00238 0.00997 26 4YY 0.00235 -0.00525 0.00000 0.00238 0.00997 27 4ZZ -0.00667 0.01156 0.00000 0.00000 -0.00702 28 4XY 0.00000 0.00000 -0.00275 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01175 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01175 0.00000 31 3 H 1S -0.05459 0.10539 0.00000 0.24853 0.08796 32 2S -0.01200 0.03305 0.00000 0.22949 0.07861 33 3PX 0.00000 0.00000 0.00772 0.00000 0.00000 34 3PY 0.00517 -0.00926 0.00000 -0.00464 -0.00481 35 3PZ 0.00192 -0.00371 0.00000 -0.00477 0.00503 36 4 H 1S -0.05459 0.10539 -0.21524 -0.12427 0.08796 37 2S -0.01200 0.03305 -0.19874 -0.11474 0.07861 38 3PX -0.00448 0.00802 -0.00155 -0.00536 0.00417 39 3PY -0.00258 0.00463 -0.00536 0.00463 0.00241 40 3PZ 0.00192 -0.00371 0.00413 0.00239 0.00503 41 5 H 1S -0.05459 0.10539 0.21524 -0.12427 0.08796 42 2S -0.01200 0.03305 0.19874 -0.11474 0.07861 43 3PX 0.00448 -0.00802 -0.00155 0.00536 -0.00417 44 3PY -0.00258 0.00463 0.00536 0.00463 0.00241 45 3PZ 0.00192 -0.00371 -0.00413 0.00239 0.00503 46 6 H 1S 0.00766 -0.01894 0.00000 0.02257 0.02684 47 2S 0.00983 -0.02082 0.00000 0.04651 0.05225 48 3PX 0.00000 0.00000 -0.00024 0.00000 0.00000 49 3PY 0.00024 -0.00054 0.00000 0.00000 -0.00001 50 3PZ -0.00086 0.00180 0.00000 -0.00138 -0.00597 51 7 H 1S 0.00766 -0.01894 0.01955 -0.01129 0.02684 52 2S 0.00983 -0.02082 0.04028 -0.02326 0.05225 53 3PX 0.00021 -0.00047 -0.00006 -0.00011 -0.00001 54 3PY -0.00012 0.00027 -0.00011 -0.00018 0.00001 55 3PZ -0.00086 0.00180 -0.00119 0.00069 -0.00597 56 8 H 1S 0.00766 -0.01894 -0.01955 -0.01129 0.02684 57 2S 0.00983 -0.02082 -0.04028 -0.02326 0.05225 58 3PX -0.00021 0.00047 -0.00006 0.00011 0.00001 59 3PY -0.00012 0.00027 0.00011 -0.00018 0.00001 60 3PZ -0.00086 0.00180 0.00119 0.00069 -0.00597 6 7 8 9 10 6 3S 0.24323 7 3PX 0.00000 0.07688 8 3PY 0.00000 0.00000 0.07688 9 3PZ -0.00765 0.00000 0.00000 0.07179 10 4XX -0.00622 0.00000 -0.00636 0.00381 0.00109 11 4YY -0.00622 0.00000 0.00636 0.00381 0.00001 12 4ZZ -0.00561 0.00000 0.00000 -0.00635 -0.00010 13 4XY 0.00000 -0.00735 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00580 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00580 0.00000 -0.00055 16 2 C 1S 0.00256 0.00000 0.00000 0.01499 0.00235 17 2S 0.00778 0.00000 0.00000 -0.04071 -0.00525 18 2PX 0.00000 -0.00111 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00111 0.00000 0.00238 20 2PZ 0.13951 0.00000 0.00000 -0.14447 -0.00997 21 3S -0.01228 0.00000 0.00000 -0.04464 -0.00466 22 3PX 0.00000 -0.00198 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.00198 0.00000 0.00117 24 3PZ 0.04464 0.00000 0.00000 -0.06636 -0.00415 25 4XX -0.00466 0.00000 -0.00117 0.00415 0.00056 26 4YY -0.00466 0.00000 0.00117 0.00415 0.00020 27 4ZZ 0.01143 0.00000 0.00000 -0.00376 -0.00038 28 4XY 0.00000 -0.00135 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00528 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00528 0.00000 -0.00051 31 3 H 1S 0.09178 0.00000 0.10966 0.03762 -0.00962 32 2S 0.02695 0.00000 0.10147 0.03407 -0.00764 33 3PX 0.00000 0.00340 0.00000 0.00000 0.00000 34 3PY -0.00814 0.00000 -0.00205 -0.00205 0.00027 35 3PZ -0.00346 0.00000 -0.00209 0.00222 0.00037 36 4 H 1S 0.09178 -0.09497 -0.05483 0.03762 0.00418 37 2S 0.02695 -0.08788 -0.05074 0.03407 0.00535 38 3PX 0.00705 -0.00068 -0.00236 0.00178 0.00011 39 3PY 0.00407 -0.00236 0.00204 0.00103 -0.00022 40 3PZ -0.00346 0.00181 0.00105 0.00222 0.00012 41 5 H 1S 0.09178 0.09497 -0.05483 0.03762 0.00418 42 2S 0.02695 0.08788 -0.05074 0.03407 0.00535 43 3PX -0.00705 -0.00068 0.00236 -0.00178 -0.00011 44 3PY 0.00407 0.00236 0.00204 0.00103 -0.00022 45 3PZ -0.00346 -0.00181 0.00105 0.00222 0.00012 46 6 H 1S -0.02910 0.00000 0.01207 0.01999 -0.00194 47 2S -0.02507 0.00000 0.02245 0.02646 -0.00173 48 3PX 0.00000 -0.00017 0.00000 0.00000 0.00000 49 3PY -0.00142 0.00000 0.00004 0.00066 -0.00007 50 3PZ 0.00160 0.00000 -0.00057 -0.00249 -0.00017 51 7 H 1S -0.02910 0.01045 -0.00603 0.01999 0.00171 52 2S -0.02507 0.01944 -0.01123 0.02646 0.00305 53 3PX -0.00123 -0.00001 -0.00009 0.00057 0.00001 54 3PY 0.00071 -0.00009 -0.00012 -0.00033 0.00005 55 3PZ 0.00160 -0.00049 0.00028 -0.00249 -0.00020 56 8 H 1S -0.02910 -0.01045 -0.00603 0.01999 0.00171 57 2S -0.02507 -0.01944 -0.01123 0.02646 0.00305 58 3PX 0.00123 -0.00001 0.00009 -0.00057 -0.00001 59 3PY 0.00071 0.00009 -0.00012 -0.00033 0.00005 60 3PZ 0.00160 0.00049 0.00028 -0.00249 -0.00020 11 12 13 14 15 11 4YY 0.00109 12 4ZZ -0.00010 0.00114 13 4XY 0.00000 0.00000 0.00072 14 4XZ 0.00000 0.00000 -0.00063 0.00078 15 4YZ 0.00055 0.00000 0.00000 0.00000 0.00078 16 2 C 1S 0.00235 -0.00667 0.00000 0.00000 0.00000 17 2S -0.00525 0.01156 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00275 -0.01175 0.00000 19 2PY -0.00238 0.00000 0.00000 0.00000 -0.01175 20 2PZ -0.00997 0.00702 0.00000 0.00000 0.00000 21 3S -0.00466 0.01143 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00135 -0.00528 0.00000 23 3PY -0.00117 0.00000 0.00000 0.00000 -0.00528 24 3PZ -0.00415 0.00376 0.00000 0.00000 0.00000 25 4XX 0.00020 -0.00038 0.00000 0.00000 -0.00051 26 4YY 0.00056 -0.00038 0.00000 0.00000 0.00051 27 4ZZ -0.00038 -0.00020 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00024 -0.00059 0.00000 29 4XZ 0.00000 0.00000 -0.00059 0.00078 0.00000 30 4YZ 0.00051 0.00000 0.00000 0.00000 0.00078 31 3 H 1S 0.00877 -0.00589 0.00000 0.00000 0.00888 32 2S 0.00968 -0.00394 0.00000 0.00000 0.00897 33 3PX 0.00000 0.00000 -0.00033 0.00026 0.00000 34 3PY -0.00007 0.00039 0.00000 0.00000 -0.00015 35 3PZ 0.00004 -0.00012 0.00000 0.00000 -0.00012 36 4 H 1S -0.00502 -0.00589 0.00920 -0.00769 -0.00444 37 2S -0.00331 -0.00394 0.00866 -0.00777 -0.00449 38 3PX -0.00029 -0.00034 0.00006 -0.00005 -0.00018 39 3PY 0.00012 -0.00019 0.00023 -0.00018 0.00016 40 3PZ 0.00029 -0.00012 -0.00016 0.00010 0.00006 41 5 H 1S -0.00502 -0.00589 -0.00920 0.00769 -0.00444 42 2S -0.00331 -0.00394 -0.00866 0.00777 -0.00449 43 3PX 0.00029 0.00034 0.00006 -0.00005 0.00018 44 3PY 0.00012 -0.00019 -0.00023 0.00018 0.00016 45 3PZ 0.00029 -0.00012 0.00016 -0.00010 0.00006 46 6 H 1S 0.00292 0.00237 0.00000 0.00000 0.00822 47 2S 0.00464 -0.00034 0.00000 0.00000 0.00843 48 3PX 0.00000 0.00000 0.00007 -0.00024 0.00000 49 3PY -0.00001 0.00026 0.00000 0.00000 0.00014 50 3PZ -0.00021 0.00025 0.00000 0.00000 0.00010 51 7 H 1S -0.00073 0.00237 -0.00243 0.00712 -0.00411 52 2S -0.00013 -0.00034 -0.00318 0.00730 -0.00422 53 3PX -0.00007 0.00022 -0.00001 0.00004 -0.00016 54 3PY -0.00002 -0.00013 0.00004 -0.00016 -0.00015 55 3PZ -0.00018 0.00025 0.00002 0.00008 -0.00005 56 8 H 1S -0.00073 0.00237 0.00243 -0.00712 -0.00411 57 2S -0.00013 -0.00034 0.00318 -0.00730 -0.00422 58 3PX 0.00007 -0.00022 -0.00001 0.00004 0.00016 59 3PY -0.00002 -0.00013 -0.00004 0.00016 -0.00015 60 3PZ -0.00018 0.00025 -0.00002 -0.00008 -0.00005 16 17 18 19 20 16 2 C 1S 2.05087 17 2S -0.05581 0.30699 18 2PX 0.00000 0.00000 0.39639 19 2PY 0.00000 0.00000 0.00000 0.39639 20 2PZ 0.00051 0.00229 0.00000 0.00000 0.37795 21 3S -0.17039 0.26756 0.00000 0.00000 0.01076 22 3PX 0.00000 0.00000 0.17454 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.17454 0.00000 24 3PZ -0.00204 0.00222 0.00000 0.00000 0.16324 25 4XX -0.01398 -0.00810 0.00000 0.01440 -0.00900 26 4YY -0.01398 -0.00810 0.00000 -0.01440 -0.00900 27 4ZZ -0.01486 -0.00720 0.00000 0.00000 0.01582 28 4XY 0.00000 0.00000 0.01663 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01293 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01293 0.00000 31 3 H 1S 0.00766 -0.01894 0.00000 -0.02257 -0.02684 32 2S 0.00983 -0.02082 0.00000 -0.04651 -0.05225 33 3PX 0.00000 0.00000 -0.00024 0.00000 0.00000 34 3PY -0.00024 0.00054 0.00000 0.00000 -0.00001 35 3PZ 0.00086 -0.00180 0.00000 -0.00138 -0.00597 36 4 H 1S 0.00766 -0.01894 0.01955 0.01129 -0.02684 37 2S 0.00983 -0.02082 0.04028 0.02326 -0.05225 38 3PX 0.00021 -0.00047 -0.00006 0.00011 0.00001 39 3PY 0.00012 -0.00027 0.00011 -0.00018 0.00001 40 3PZ 0.00086 -0.00180 0.00119 0.00069 -0.00597 41 5 H 1S 0.00766 -0.01894 -0.01955 0.01129 -0.02684 42 2S 0.00983 -0.02082 -0.04028 0.02326 -0.05225 43 3PX -0.00021 0.00047 -0.00006 -0.00011 -0.00001 44 3PY 0.00012 -0.00027 -0.00011 -0.00018 0.00001 45 3PZ 0.00086 -0.00180 -0.00119 0.00069 -0.00597 46 6 H 1S -0.05459 0.10539 0.00000 -0.24853 -0.08796 47 2S -0.01200 0.03305 0.00000 -0.22949 -0.07861 48 3PX 0.00000 0.00000 0.00772 0.00000 0.00000 49 3PY -0.00517 0.00926 0.00000 -0.00464 -0.00481 50 3PZ -0.00192 0.00371 0.00000 -0.00477 0.00503 51 7 H 1S -0.05459 0.10539 -0.21524 0.12427 -0.08796 52 2S -0.01200 0.03305 -0.19874 0.11474 -0.07861 53 3PX -0.00448 0.00802 -0.00155 0.00536 -0.00417 54 3PY 0.00258 -0.00463 0.00536 0.00463 0.00241 55 3PZ -0.00192 0.00371 -0.00413 0.00239 0.00503 56 8 H 1S -0.05459 0.10539 0.21524 0.12427 -0.08796 57 2S -0.01200 0.03305 0.19874 0.11474 -0.07861 58 3PX 0.00448 -0.00802 -0.00155 -0.00536 0.00417 59 3PY 0.00258 -0.00463 -0.00536 0.00463 0.00241 60 3PZ -0.00192 0.00371 0.00413 0.00239 0.00503 21 22 23 24 25 21 3S 0.24323 22 3PX 0.00000 0.07688 23 3PY 0.00000 0.00000 0.07688 24 3PZ 0.00765 0.00000 0.00000 0.07179 25 4XX -0.00622 0.00000 0.00636 -0.00381 0.00109 26 4YY -0.00622 0.00000 -0.00636 -0.00381 0.00001 27 4ZZ -0.00561 0.00000 0.00000 0.00635 -0.00010 28 4XY 0.00000 0.00735 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00580 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00580 0.00000 -0.00055 31 3 H 1S -0.02910 0.00000 -0.01207 -0.01999 -0.00194 32 2S -0.02507 0.00000 -0.02245 -0.02646 -0.00173 33 3PX 0.00000 -0.00017 0.00000 0.00000 0.00000 34 3PY 0.00142 0.00000 0.00004 0.00066 0.00007 35 3PZ -0.00160 0.00000 -0.00057 -0.00249 0.00017 36 4 H 1S -0.02910 0.01045 0.00603 -0.01999 0.00171 37 2S -0.02507 0.01944 0.01123 -0.02646 0.00305 38 3PX -0.00123 -0.00001 0.00009 -0.00057 0.00001 39 3PY -0.00071 0.00009 -0.00012 -0.00033 -0.00005 40 3PZ -0.00160 0.00049 0.00028 -0.00249 0.00020 41 5 H 1S -0.02910 -0.01045 0.00603 -0.01999 0.00171 42 2S -0.02507 -0.01944 0.01123 -0.02646 0.00305 43 3PX 0.00123 -0.00001 -0.00009 0.00057 -0.00001 44 3PY -0.00071 -0.00009 -0.00012 -0.00033 -0.00005 45 3PZ -0.00160 -0.00049 0.00028 -0.00249 0.00020 46 6 H 1S 0.09178 0.00000 -0.10966 -0.03762 -0.00962 47 2S 0.02695 0.00000 -0.10147 -0.03407 -0.00764 48 3PX 0.00000 0.00340 0.00000 0.00000 0.00000 49 3PY 0.00814 0.00000 -0.00205 -0.00205 -0.00027 50 3PZ 0.00346 0.00000 -0.00209 0.00222 -0.00037 51 7 H 1S 0.09178 -0.09497 0.05483 -0.03762 0.00418 52 2S 0.02695 -0.08788 0.05074 -0.03407 0.00535 53 3PX 0.00705 -0.00068 0.00236 -0.00178 0.00011 54 3PY -0.00407 0.00236 0.00204 0.00103 0.00022 55 3PZ 0.00346 -0.00181 0.00105 0.00222 -0.00012 56 8 H 1S 0.09178 0.09497 0.05483 -0.03762 0.00418 57 2S 0.02695 0.08788 0.05074 -0.03407 0.00535 58 3PX -0.00705 -0.00068 -0.00236 0.00178 -0.00011 59 3PY -0.00407 -0.00236 0.00204 0.00103 0.00022 60 3PZ 0.00346 0.00181 0.00105 0.00222 -0.00012 26 27 28 29 30 26 4YY 0.00109 27 4ZZ -0.00010 0.00114 28 4XY 0.00000 0.00000 0.00072 29 4XZ 0.00000 0.00000 -0.00063 0.00078 30 4YZ 0.00055 0.00000 0.00000 0.00000 0.00078 31 3 H 1S 0.00292 0.00237 0.00000 0.00000 0.00822 32 2S 0.00464 -0.00034 0.00000 0.00000 0.00843 33 3PX 0.00000 0.00000 -0.00007 0.00024 0.00000 34 3PY 0.00001 -0.00026 0.00000 0.00000 -0.00014 35 3PZ 0.00021 -0.00025 0.00000 0.00000 -0.00010 36 4 H 1S -0.00073 0.00237 0.00243 -0.00712 -0.00411 37 2S -0.00013 -0.00034 0.00318 -0.00730 -0.00422 38 3PX -0.00007 0.00022 0.00001 -0.00004 -0.00016 39 3PY 0.00002 0.00013 0.00004 -0.00016 0.00015 40 3PZ 0.00018 -0.00025 0.00002 0.00008 0.00005 41 5 H 1S -0.00073 0.00237 -0.00243 0.00712 -0.00411 42 2S -0.00013 -0.00034 -0.00318 0.00730 -0.00422 43 3PX 0.00007 -0.00022 0.00001 -0.00004 0.00016 44 3PY 0.00002 0.00013 -0.00004 0.00016 0.00015 45 3PZ 0.00018 -0.00025 -0.00002 -0.00008 0.00005 46 6 H 1S 0.00877 -0.00589 0.00000 0.00000 0.00888 47 2S 0.00968 -0.00394 0.00000 0.00000 0.00897 48 3PX 0.00000 0.00000 0.00033 -0.00026 0.00000 49 3PY 0.00007 -0.00039 0.00000 0.00000 0.00015 50 3PZ -0.00004 0.00012 0.00000 0.00000 0.00012 51 7 H 1S -0.00502 -0.00589 -0.00920 0.00769 -0.00444 52 2S -0.00331 -0.00394 -0.00866 0.00777 -0.00449 53 3PX -0.00029 -0.00034 -0.00006 0.00005 -0.00018 54 3PY -0.00012 0.00019 0.00023 -0.00018 -0.00016 55 3PZ -0.00029 0.00012 -0.00016 0.00010 -0.00006 56 8 H 1S -0.00502 -0.00589 0.00920 -0.00769 -0.00444 57 2S -0.00331 -0.00394 0.00866 -0.00777 -0.00449 58 3PX 0.00029 0.00034 -0.00006 0.00005 0.00018 59 3PY -0.00012 0.00019 -0.00023 0.00018 -0.00016 60 3PZ -0.00029 0.00012 0.00016 -0.00010 -0.00006 31 32 33 34 35 31 3 H 1S 0.21515 32 2S 0.17709 0.15913 33 3PX 0.00000 0.00000 0.00015 34 3PY -0.00730 -0.00473 0.00000 0.00040 35 3PZ -0.00303 -0.00195 0.00000 0.00010 0.00017 36 4 H 1S -0.02112 -0.04358 -0.00421 -0.00293 0.00134 37 2S -0.04358 -0.04944 -0.00391 -0.00068 0.00195 38 3PX 0.00043 -0.00137 -0.00003 -0.00024 0.00002 39 3PY 0.00511 0.00373 -0.00010 -0.00023 -0.00008 40 3PZ 0.00134 0.00195 0.00008 0.00002 0.00008 41 5 H 1S -0.02112 -0.04358 0.00421 -0.00293 0.00134 42 2S -0.04358 -0.04944 0.00391 -0.00068 0.00195 43 3PX -0.00043 0.00137 -0.00003 0.00024 -0.00002 44 3PY 0.00511 0.00373 0.00010 -0.00023 -0.00008 45 3PZ 0.00134 0.00195 -0.00008 0.00002 0.00008 46 6 H 1S 0.03060 0.04938 0.00000 -0.00016 0.00132 47 2S 0.04938 0.06507 0.00000 -0.00066 0.00123 48 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 49 3PY 0.00016 0.00066 0.00000 0.00001 0.00004 50 3PZ -0.00132 -0.00123 0.00000 0.00004 -0.00007 51 7 H 1S -0.01493 -0.01684 0.00057 0.00030 0.00049 52 2S -0.01684 -0.01844 0.00096 0.00022 0.00093 53 3PX -0.00054 -0.00067 0.00000 0.00001 0.00000 54 3PY -0.00034 -0.00072 -0.00001 0.00000 -0.00002 55 3PZ -0.00049 -0.00093 -0.00002 0.00001 -0.00012 56 8 H 1S -0.01493 -0.01684 -0.00057 0.00030 0.00049 57 2S -0.01684 -0.01844 -0.00096 0.00022 0.00093 58 3PX 0.00054 0.00067 0.00000 -0.00001 0.00000 59 3PY -0.00034 -0.00072 0.00001 0.00000 -0.00002 60 3PZ -0.00049 -0.00093 0.00002 0.00001 -0.00012 36 37 38 39 40 36 4 H 1S 0.21515 37 2S 0.17709 0.15913 38 3PX 0.00632 0.00409 0.00034 39 3PY 0.00365 0.00236 0.00011 0.00021 40 3PZ -0.00303 -0.00195 -0.00009 -0.00005 0.00017 41 5 H 1S -0.02112 -0.04358 0.00464 -0.00218 0.00134 42 2S -0.04358 -0.04944 0.00254 -0.00305 0.00195 43 3PX -0.00464 -0.00254 -0.00033 -0.00007 0.00006 44 3PY -0.00218 -0.00305 0.00007 0.00007 0.00006 45 3PZ 0.00134 0.00195 -0.00006 0.00006 0.00008 46 6 H 1S -0.01493 -0.01684 -0.00054 0.00034 0.00049 47 2S -0.01684 -0.01844 -0.00067 0.00072 0.00093 48 3PX 0.00057 0.00096 0.00000 0.00001 0.00002 49 3PY -0.00030 -0.00022 -0.00001 0.00000 0.00001 50 3PZ -0.00049 -0.00093 0.00000 -0.00002 -0.00012 51 7 H 1S -0.01493 -0.01684 0.00002 -0.00064 0.00049 52 2S -0.01684 -0.01844 0.00029 -0.00094 0.00093 53 3PX 0.00002 0.00029 0.00000 -0.00001 0.00002 54 3PY 0.00064 0.00094 0.00001 0.00000 0.00001 55 3PZ -0.00049 -0.00093 -0.00002 0.00001 -0.00012 56 8 H 1S 0.03060 0.04938 0.00014 0.00008 0.00132 57 2S 0.04938 0.06507 0.00057 0.00033 0.00123 58 3PX -0.00014 -0.00057 0.00000 0.00001 -0.00003 59 3PY -0.00008 -0.00033 0.00001 -0.00001 -0.00002 60 3PZ -0.00132 -0.00123 -0.00003 -0.00002 -0.00007 41 42 43 44 45 41 5 H 1S 0.21515 42 2S 0.17709 0.15913 43 3PX -0.00632 -0.00409 0.00034 44 3PY 0.00365 0.00236 -0.00011 0.00021 45 3PZ -0.00303 -0.00195 0.00009 -0.00005 0.00017 46 6 H 1S -0.01493 -0.01684 0.00054 0.00034 0.00049 47 2S -0.01684 -0.01844 0.00067 0.00072 0.00093 48 3PX -0.00057 -0.00096 0.00000 -0.00001 -0.00002 49 3PY -0.00030 -0.00022 0.00001 0.00000 0.00001 50 3PZ -0.00049 -0.00093 0.00000 -0.00002 -0.00012 51 7 H 1S 0.03060 0.04938 -0.00014 0.00008 0.00132 52 2S 0.04938 0.06507 -0.00057 0.00033 0.00123 53 3PX 0.00014 0.00057 0.00000 -0.00001 0.00003 54 3PY -0.00008 -0.00033 -0.00001 -0.00001 -0.00002 55 3PZ -0.00132 -0.00123 0.00003 -0.00002 -0.00007 56 8 H 1S -0.01493 -0.01684 -0.00002 -0.00064 0.00049 57 2S -0.01684 -0.01844 -0.00029 -0.00094 0.00093 58 3PX -0.00002 -0.00029 0.00000 0.00001 -0.00002 59 3PY 0.00064 0.00094 -0.00001 0.00000 0.00001 60 3PZ -0.00049 -0.00093 0.00002 0.00001 -0.00012 46 47 48 49 50 46 6 H 1S 0.21515 47 2S 0.17709 0.15913 48 3PX 0.00000 0.00000 0.00015 49 3PY 0.00730 0.00473 0.00000 0.00040 50 3PZ 0.00303 0.00195 0.00000 0.00010 0.00017 51 7 H 1S -0.02112 -0.04358 -0.00421 0.00293 -0.00134 52 2S -0.04358 -0.04944 -0.00391 0.00068 -0.00195 53 3PX 0.00043 -0.00137 -0.00003 0.00024 -0.00002 54 3PY -0.00511 -0.00373 0.00010 -0.00023 -0.00008 55 3PZ -0.00134 -0.00195 -0.00008 0.00002 0.00008 56 8 H 1S -0.02112 -0.04358 0.00421 0.00293 -0.00134 57 2S -0.04358 -0.04944 0.00391 0.00068 -0.00195 58 3PX -0.00043 0.00137 -0.00003 -0.00024 0.00002 59 3PY -0.00511 -0.00373 -0.00010 -0.00023 -0.00008 60 3PZ -0.00134 -0.00195 0.00008 0.00002 0.00008 51 52 53 54 55 51 7 H 1S 0.21515 52 2S 0.17709 0.15913 53 3PX 0.00632 0.00409 0.00034 54 3PY -0.00365 -0.00236 -0.00011 0.00021 55 3PZ 0.00303 0.00195 0.00009 -0.00005 0.00017 56 8 H 1S -0.02112 -0.04358 0.00464 0.00218 -0.00134 57 2S -0.04358 -0.04944 0.00254 0.00305 -0.00195 58 3PX -0.00464 -0.00254 -0.00033 0.00007 -0.00006 59 3PY 0.00218 0.00305 -0.00007 0.00007 0.00006 60 3PZ -0.00134 -0.00195 0.00006 0.00006 0.00008 56 57 58 59 60 56 8 H 1S 0.21515 57 2S 0.17709 0.15913 58 3PX -0.00632 -0.00409 0.00034 59 3PY -0.00365 -0.00236 0.00011 0.00021 60 3PZ 0.00303 0.00195 -0.00009 -0.00005 0.00017 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05087 2 2S -0.01222 0.30699 3 2PX 0.00000 0.00000 0.39639 4 2PY 0.00000 0.00000 0.00000 0.39639 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.37795 6 3S -0.03140 0.21734 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09945 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09945 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09301 10 4XX -0.00111 -0.00575 0.00000 0.00000 0.00000 11 4YY -0.00111 -0.00575 0.00000 0.00000 0.00000 12 4ZZ -0.00118 -0.00512 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 -0.00016 0.00000 0.00000 -0.00127 17 2S -0.00016 0.00409 0.00000 0.00000 0.02572 18 2PX 0.00000 0.00000 0.00034 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00034 0.00000 20 2PZ -0.00127 0.02572 0.00000 0.00000 0.08073 21 3S 0.00012 0.00220 0.00000 0.00000 0.03135 22 3PX 0.00000 0.00000 -0.00021 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00021 0.00000 24 3PZ -0.00162 0.02052 0.00000 0.00000 0.03279 25 4XX 0.00000 -0.00027 0.00000 0.00000 -0.00086 26 4YY 0.00000 -0.00027 0.00000 0.00000 -0.00086 27 4ZZ -0.00013 0.00263 0.00000 0.00000 0.00224 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00127 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00127 0.00000 31 3 H 1S -0.00175 0.02851 0.00000 0.08473 0.01175 32 2S -0.00110 0.01566 0.00000 0.05676 0.00762 33 3PX 0.00000 0.00000 0.00116 0.00000 0.00000 34 3PY -0.00021 0.00250 0.00000 0.00136 0.00084 35 3PZ -0.00003 0.00039 0.00000 0.00083 0.00041 36 4 H 1S -0.00175 0.02851 0.06354 0.02118 0.01175 37 2S -0.00110 0.01566 0.04257 0.01419 0.00762 38 3PX -0.00016 0.00188 0.00028 0.00103 0.00063 39 3PY -0.00005 0.00063 0.00103 0.00018 0.00021 40 3PZ -0.00003 0.00039 0.00062 0.00021 0.00041 41 5 H 1S -0.00175 0.02851 0.06354 0.02118 0.01175 42 2S -0.00110 0.01566 0.04257 0.01419 0.00762 43 3PX -0.00016 0.00188 0.00028 0.00103 0.00063 44 3PY -0.00005 0.00063 0.00103 0.00018 0.00021 45 3PZ -0.00003 0.00039 0.00062 0.00021 0.00041 46 6 H 1S 0.00000 -0.00012 0.00000 -0.00015 -0.00033 47 2S 0.00012 -0.00208 0.00000 -0.00229 -0.00487 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00001 0.00000 0.00001 0.00007 51 7 H 1S 0.00000 -0.00012 -0.00011 -0.00004 -0.00033 52 2S 0.00012 -0.00208 -0.00172 -0.00057 -0.00487 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00001 0.00001 0.00000 0.00007 56 8 H 1S 0.00000 -0.00012 -0.00011 -0.00004 -0.00033 57 2S 0.00012 -0.00208 -0.00172 -0.00057 -0.00487 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00001 0.00001 0.00000 0.00007 6 7 8 9 10 6 3S 0.24323 7 3PX 0.00000 0.07688 8 3PY 0.00000 0.00000 0.07688 9 3PZ 0.00000 0.00000 0.00000 0.07179 10 4XX -0.00392 0.00000 0.00000 0.00000 0.00109 11 4YY -0.00392 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.00353 0.00000 0.00000 0.00000 -0.00003 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 0.00012 0.00000 0.00000 -0.00162 0.00000 17 2S 0.00220 0.00000 0.00000 0.02052 -0.00027 18 2PX 0.00000 -0.00021 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00021 0.00000 0.00000 20 2PZ 0.03135 0.00000 0.00000 0.03279 -0.00086 21 3S -0.00607 0.00000 0.00000 0.02620 -0.00092 22 3PX 0.00000 -0.00098 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.00098 0.00000 0.00000 24 3PZ 0.02620 0.00000 0.00000 0.01343 -0.00160 25 4XX -0.00092 0.00000 0.00000 -0.00160 0.00002 26 4YY -0.00092 0.00000 0.00000 -0.00160 0.00000 27 4ZZ 0.00335 0.00000 0.00000 0.00155 -0.00003 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00074 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00074 0.00000 0.00000 31 3 H 1S 0.03442 0.00000 0.05254 0.00706 -0.00111 32 2S 0.01893 0.00000 0.05513 0.00725 -0.00267 33 3PX 0.00000 0.00069 0.00000 0.00000 0.00000 34 3PY 0.00131 0.00000 0.00004 0.00018 -0.00003 35 3PZ 0.00022 0.00000 0.00018 0.00038 -0.00002 36 4 H 1S 0.03442 0.03941 0.01314 0.00706 0.00140 37 2S 0.01893 0.04135 0.01378 0.00725 0.00215 38 3PX 0.00098 -0.00003 0.00023 0.00013 0.00002 39 3PY 0.00033 0.00023 0.00030 0.00004 -0.00006 40 3PZ 0.00022 0.00014 0.00005 0.00038 -0.00002 41 5 H 1S 0.03442 0.03941 0.01314 0.00706 0.00140 42 2S 0.01893 0.04135 0.01378 0.00725 0.00215 43 3PX 0.00098 -0.00003 0.00023 0.00013 0.00002 44 3PY 0.00033 0.00023 0.00030 0.00004 -0.00006 45 3PZ 0.00022 0.00014 0.00005 0.00038 -0.00002 46 6 H 1S -0.00194 0.00000 -0.00102 -0.00320 0.00000 47 2S -0.00617 0.00000 -0.00427 -0.00953 -0.00011 48 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 49 3PY -0.00004 0.00000 0.00000 -0.00004 0.00000 50 3PZ 0.00008 0.00000 0.00004 0.00023 0.00000 51 7 H 1S -0.00194 -0.00077 -0.00026 -0.00320 0.00001 52 2S -0.00617 -0.00321 -0.00107 -0.00953 0.00022 53 3PX -0.00003 0.00000 0.00000 -0.00003 0.00000 54 3PY -0.00001 0.00000 0.00000 -0.00001 0.00000 55 3PZ 0.00008 0.00003 0.00001 0.00023 0.00000 56 8 H 1S -0.00194 -0.00077 -0.00026 -0.00320 0.00001 57 2S -0.00617 -0.00321 -0.00107 -0.00953 0.00022 58 3PX -0.00003 0.00000 0.00000 -0.00003 0.00000 59 3PY -0.00001 0.00000 0.00000 -0.00001 0.00000 60 3PZ 0.00008 0.00003 0.00001 0.00023 0.00000 11 12 13 14 15 11 4YY 0.00109 12 4ZZ -0.00003 0.00114 13 4XY 0.00000 0.00000 0.00072 14 4XZ 0.00000 0.00000 0.00000 0.00078 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00078 16 2 C 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 17 2S -0.00027 0.00263 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00127 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00127 20 2PZ -0.00086 0.00224 0.00000 0.00000 0.00000 21 3S -0.00092 0.00335 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00074 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00074 24 3PZ -0.00160 0.00155 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 26 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 27 4ZZ -0.00003 -0.00008 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00016 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00016 31 3 H 1S 0.00357 -0.00095 0.00000 0.00000 0.00176 32 2S 0.00406 -0.00142 0.00000 0.00000 0.00043 33 3PX 0.00000 0.00000 -0.00009 0.00003 0.00000 34 3PY 0.00002 -0.00008 0.00000 0.00000 0.00004 35 3PZ -0.00001 -0.00001 0.00000 0.00000 -0.00001 36 4 H 1S -0.00095 -0.00095 0.00201 0.00132 0.00044 37 2S -0.00121 -0.00142 0.00046 0.00032 0.00011 38 3PX -0.00006 -0.00006 0.00001 0.00001 0.00003 39 3PY 0.00000 -0.00002 -0.00001 0.00003 0.00000 40 3PZ -0.00003 -0.00001 0.00003 -0.00001 0.00000 41 5 H 1S -0.00095 -0.00095 0.00201 0.00132 0.00044 42 2S -0.00121 -0.00142 0.00046 0.00032 0.00011 43 3PX -0.00006 -0.00006 0.00001 0.00001 0.00003 44 3PY 0.00000 -0.00002 -0.00001 0.00003 0.00000 45 3PZ -0.00003 -0.00001 0.00003 -0.00001 0.00000 46 6 H 1S 0.00001 0.00003 0.00000 0.00000 0.00007 47 2S 0.00035 -0.00004 0.00000 0.00000 0.00035 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00003 0.00000 0.00005 0.00002 52 2S -0.00001 -0.00004 0.00003 0.00026 0.00009 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00003 0.00000 0.00005 0.00002 57 2S -0.00001 -0.00004 0.00003 0.00026 0.00009 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05087 17 2S -0.01222 0.30699 18 2PX 0.00000 0.00000 0.39639 19 2PY 0.00000 0.00000 0.00000 0.39639 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.37795 21 3S -0.03140 0.21734 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09945 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09945 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09301 25 4XX -0.00111 -0.00575 0.00000 0.00000 0.00000 26 4YY -0.00111 -0.00575 0.00000 0.00000 0.00000 27 4ZZ -0.00118 -0.00512 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 H 1S 0.00000 -0.00012 0.00000 -0.00015 -0.00033 32 2S 0.00012 -0.00208 0.00000 -0.00229 -0.00487 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00001 0.00000 0.00001 0.00007 36 4 H 1S 0.00000 -0.00012 -0.00011 -0.00004 -0.00033 37 2S 0.00012 -0.00208 -0.00172 -0.00057 -0.00487 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00001 0.00001 0.00000 0.00007 41 5 H 1S 0.00000 -0.00012 -0.00011 -0.00004 -0.00033 42 2S 0.00012 -0.00208 -0.00172 -0.00057 -0.00487 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00001 0.00001 0.00000 0.00007 46 6 H 1S -0.00175 0.02851 0.00000 0.08473 0.01175 47 2S -0.00110 0.01566 0.00000 0.05676 0.00762 48 3PX 0.00000 0.00000 0.00116 0.00000 0.00000 49 3PY -0.00021 0.00250 0.00000 0.00136 0.00084 50 3PZ -0.00003 0.00039 0.00000 0.00083 0.00041 51 7 H 1S -0.00175 0.02851 0.06354 0.02118 0.01175 52 2S -0.00110 0.01566 0.04257 0.01419 0.00762 53 3PX -0.00016 0.00188 0.00028 0.00103 0.00063 54 3PY -0.00005 0.00063 0.00103 0.00018 0.00021 55 3PZ -0.00003 0.00039 0.00062 0.00021 0.00041 56 8 H 1S -0.00175 0.02851 0.06354 0.02118 0.01175 57 2S -0.00110 0.01566 0.04257 0.01419 0.00762 58 3PX -0.00016 0.00188 0.00028 0.00103 0.00063 59 3PY -0.00005 0.00063 0.00103 0.00018 0.00021 60 3PZ -0.00003 0.00039 0.00062 0.00021 0.00041 21 22 23 24 25 21 3S 0.24323 22 3PX 0.00000 0.07688 23 3PY 0.00000 0.00000 0.07688 24 3PZ 0.00000 0.00000 0.00000 0.07179 25 4XX -0.00392 0.00000 0.00000 0.00000 0.00109 26 4YY -0.00392 0.00000 0.00000 0.00000 0.00000 27 4ZZ -0.00353 0.00000 0.00000 0.00000 -0.00003 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 H 1S -0.00194 0.00000 -0.00102 -0.00320 0.00000 32 2S -0.00617 0.00000 -0.00427 -0.00953 -0.00011 33 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 34 3PY -0.00004 0.00000 0.00000 -0.00004 0.00000 35 3PZ 0.00008 0.00000 0.00004 0.00023 0.00000 36 4 H 1S -0.00194 -0.00077 -0.00026 -0.00320 0.00001 37 2S -0.00617 -0.00321 -0.00107 -0.00953 0.00022 38 3PX -0.00003 0.00000 0.00000 -0.00003 0.00000 39 3PY -0.00001 0.00000 0.00000 -0.00001 0.00000 40 3PZ 0.00008 0.00003 0.00001 0.00023 0.00000 41 5 H 1S -0.00194 -0.00077 -0.00026 -0.00320 0.00001 42 2S -0.00617 -0.00321 -0.00107 -0.00953 0.00022 43 3PX -0.00003 0.00000 0.00000 -0.00003 0.00000 44 3PY -0.00001 0.00000 0.00000 -0.00001 0.00000 45 3PZ 0.00008 0.00003 0.00001 0.00023 0.00000 46 6 H 1S 0.03442 0.00000 0.05254 0.00706 -0.00111 47 2S 0.01893 0.00000 0.05513 0.00725 -0.00267 48 3PX 0.00000 0.00069 0.00000 0.00000 0.00000 49 3PY 0.00131 0.00000 0.00004 0.00018 -0.00003 50 3PZ 0.00022 0.00000 0.00018 0.00038 -0.00002 51 7 H 1S 0.03442 0.03941 0.01314 0.00706 0.00140 52 2S 0.01893 0.04135 0.01378 0.00725 0.00215 53 3PX 0.00098 -0.00003 0.00023 0.00013 0.00002 54 3PY 0.00033 0.00023 0.00030 0.00004 -0.00006 55 3PZ 0.00022 0.00014 0.00005 0.00038 -0.00002 56 8 H 1S 0.03442 0.03941 0.01314 0.00706 0.00140 57 2S 0.01893 0.04135 0.01378 0.00725 0.00215 58 3PX 0.00098 -0.00003 0.00023 0.00013 0.00002 59 3PY 0.00033 0.00023 0.00030 0.00004 -0.00006 60 3PZ 0.00022 0.00014 0.00005 0.00038 -0.00002 26 27 28 29 30 26 4YY 0.00109 27 4ZZ -0.00003 0.00114 28 4XY 0.00000 0.00000 0.00072 29 4XZ 0.00000 0.00000 0.00000 0.00078 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00078 31 3 H 1S 0.00001 0.00003 0.00000 0.00000 0.00007 32 2S 0.00035 -0.00004 0.00000 0.00000 0.00035 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 0.00003 0.00000 0.00005 0.00002 37 2S -0.00001 -0.00004 0.00003 0.00026 0.00009 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.00000 0.00003 0.00000 0.00005 0.00002 42 2S -0.00001 -0.00004 0.00003 0.00026 0.00009 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00357 -0.00095 0.00000 0.00000 0.00176 47 2S 0.00406 -0.00142 0.00000 0.00000 0.00043 48 3PX 0.00000 0.00000 -0.00009 0.00003 0.00000 49 3PY 0.00002 -0.00008 0.00000 0.00000 0.00004 50 3PZ -0.00001 -0.00001 0.00000 0.00000 -0.00001 51 7 H 1S -0.00095 -0.00095 0.00201 0.00132 0.00044 52 2S -0.00121 -0.00142 0.00046 0.00032 0.00011 53 3PX -0.00006 -0.00006 0.00001 0.00001 0.00003 54 3PY 0.00000 -0.00002 -0.00001 0.00003 0.00000 55 3PZ -0.00003 -0.00001 0.00003 -0.00001 0.00000 56 8 H 1S -0.00095 -0.00095 0.00201 0.00132 0.00044 57 2S -0.00121 -0.00142 0.00046 0.00032 0.00011 58 3PX -0.00006 -0.00006 0.00001 0.00001 0.00003 59 3PY 0.00000 -0.00002 -0.00001 0.00003 0.00000 60 3PZ -0.00003 -0.00001 0.00003 -0.00001 0.00000 31 32 33 34 35 31 3 H 1S 0.21515 32 2S 0.11658 0.15913 33 3PX 0.00000 0.00000 0.00015 34 3PY 0.00000 0.00000 0.00000 0.00040 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 36 4 H 1S -0.00041 -0.00665 0.00005 0.00006 0.00000 37 2S -0.00665 -0.02014 0.00020 0.00006 0.00000 38 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 39 3PY 0.00010 0.00033 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00041 -0.00665 0.00005 0.00006 0.00000 42 2S -0.00665 -0.02014 0.00020 0.00006 0.00000 43 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 44 3PY 0.00010 0.00033 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00037 0.00000 0.00000 0.00000 47 2S 0.00037 0.00412 0.00000 0.00000 -0.00001 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 51 7 H 1S -0.00001 -0.00054 0.00000 0.00000 0.00000 52 2S -0.00054 -0.00287 -0.00001 0.00000 -0.00002 53 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 56 8 H 1S -0.00001 -0.00054 0.00000 0.00000 0.00000 57 2S -0.00054 -0.00287 -0.00001 0.00000 -0.00002 58 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.21515 37 2S 0.11658 0.15913 38 3PX 0.00000 0.00000 0.00034 39 3PY 0.00000 0.00000 0.00000 0.00021 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 41 5 H 1S -0.00041 -0.00665 0.00010 0.00000 0.00000 42 2S -0.00665 -0.02014 0.00026 0.00000 0.00000 43 3PX 0.00010 0.00026 0.00001 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00001 -0.00054 0.00000 0.00000 0.00000 47 2S -0.00054 -0.00287 -0.00001 0.00000 -0.00002 48 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 51 7 H 1S -0.00001 -0.00054 0.00000 0.00000 0.00000 52 2S -0.00054 -0.00287 0.00000 -0.00001 -0.00002 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00037 0.00000 0.00000 0.00000 57 2S 0.00037 0.00412 0.00000 0.00000 -0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 41 42 43 44 45 41 5 H 1S 0.21515 42 2S 0.11658 0.15913 43 3PX 0.00000 0.00000 0.00034 44 3PY 0.00000 0.00000 0.00000 0.00021 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 46 6 H 1S -0.00001 -0.00054 0.00000 0.00000 0.00000 47 2S -0.00054 -0.00287 -0.00001 0.00000 -0.00002 48 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00037 0.00000 0.00000 0.00000 52 2S 0.00037 0.00412 0.00000 0.00000 -0.00001 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 56 8 H 1S -0.00001 -0.00054 0.00000 0.00000 0.00000 57 2S -0.00054 -0.00287 0.00000 -0.00001 -0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.21515 47 2S 0.11658 0.15913 48 3PX 0.00000 0.00000 0.00015 49 3PY 0.00000 0.00000 0.00000 0.00040 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 51 7 H 1S -0.00041 -0.00665 0.00005 0.00006 0.00000 52 2S -0.00665 -0.02014 0.00020 0.00006 0.00000 53 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 54 3PY 0.00010 0.00033 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00041 -0.00665 0.00005 0.00006 0.00000 57 2S -0.00665 -0.02014 0.00020 0.00006 0.00000 58 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 59 3PY 0.00010 0.00033 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.21515 52 2S 0.11658 0.15913 53 3PX 0.00000 0.00000 0.00034 54 3PY 0.00000 0.00000 0.00000 0.00021 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 56 8 H 1S -0.00041 -0.00665 0.00010 0.00000 0.00000 57 2S -0.00665 -0.02014 0.00026 0.00000 0.00000 58 3PX 0.00010 0.00026 0.00001 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.21515 57 2S 0.11658 0.15913 58 3PX 0.00000 0.00000 0.00034 59 3PY 0.00000 0.00000 0.00000 0.00021 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.68456 3 2PX 0.71085 4 2PY 0.71085 5 2PZ 0.68723 6 3S 0.61353 7 3PX 0.33085 8 3PY 0.33085 9 3PZ 0.26141 10 4XX -0.00989 11 4YY -0.00989 12 4ZZ -0.00662 13 4XY 0.00571 14 4XZ 0.00663 15 4YZ 0.00663 16 2 C 1S 1.99190 17 2S 0.68456 18 2PX 0.71085 19 2PY 0.71085 20 2PZ 0.68723 21 3S 0.61353 22 3PX 0.33085 23 3PY 0.33085 24 3PZ 0.26141 25 4XX -0.00989 26 4YY -0.00989 27 4ZZ -0.00662 28 4XY 0.00571 29 4XZ 0.00663 30 4YZ 0.00663 31 3 H 1S 0.53095 32 2S 0.35237 33 3PX 0.00241 34 3PY 0.00653 35 3PZ 0.00288 36 4 H 1S 0.53095 37 2S 0.35237 38 3PX 0.00550 39 3PY 0.00344 40 3PZ 0.00288 41 5 H 1S 0.53095 42 2S 0.35237 43 3PX 0.00550 44 3PY 0.00344 45 3PZ 0.00288 46 6 H 1S 0.53095 47 2S 0.35237 48 3PX 0.00241 49 3PY 0.00653 50 3PZ 0.00288 51 7 H 1S 0.53095 52 2S 0.35237 53 3PX 0.00550 54 3PY 0.00344 55 3PZ 0.00288 56 8 H 1S 0.53095 57 2S 0.35237 58 3PX 0.00550 59 3PY 0.00344 60 3PZ 0.00288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871335 0.374025 0.391242 0.391242 0.391242 -0.034832 2 C 0.374025 4.871335 -0.034832 -0.034832 -0.034832 0.391242 3 H 0.391242 -0.034832 0.608156 -0.033120 -0.033120 0.004860 4 H 0.391242 -0.034832 -0.033120 0.608156 -0.033120 -0.004024 5 H 0.391242 -0.034832 -0.033120 -0.033120 0.608156 -0.004024 6 H -0.034832 0.391242 0.004860 -0.004024 -0.004024 0.608156 7 H -0.034832 0.391242 -0.004024 -0.004024 0.004860 -0.033120 8 H -0.034832 0.391242 -0.004024 0.004860 -0.004024 -0.033120 7 8 1 C -0.034832 -0.034832 2 C 0.391242 0.391242 3 H -0.004024 -0.004024 4 H -0.004024 0.004860 5 H 0.004860 -0.004024 6 H -0.033120 -0.033120 7 H 0.608156 -0.033120 8 H -0.033120 0.608156 Mulliken charges: 1 1 C -0.314588 2 C -0.314588 3 H 0.104863 4 H 0.104863 5 H 0.104863 6 H 0.104863 7 H 0.104863 8 H 0.104863 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 APT charges: 1 1 C 0.106020 2 C 0.106020 3 H -0.035341 4 H -0.035340 5 H -0.035340 6 H -0.035341 7 H -0.035340 8 H -0.035340 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000002 2 C -0.000002 Electronic spatial extent (au): = 109.5610 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= -14.7253 YY= -14.7253 ZZ= -15.1768 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1505 YY= 0.1505 ZZ= -0.3010 XY= 0.0000 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= -28.8599 YYYY= -28.8599 ZZZZ= -92.5096 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2047 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.6200 XXZZ= -19.1945 YYZZ= -19.1945 XXYZ= -1.2047 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.214169751110D+01 E-N=-2.681176406985D+02 KE= 7.898759868912D+01 Symmetry AG KE= 3.892876025833D+01 Symmetry BG KE= 2.081772421075D+00 Symmetry AU KE= 1.811016719714D+00 Symmetry BU KE= 3.616604929000D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.172586 15.880862 2 (A2U)--O -10.172374 15.886332 3 (A1G)--O -0.747759 1.325041 4 (A2U)--O -0.611925 1.291184 5 (EU)--O -0.429457 0.905508 6 (EU)--O -0.429457 0.905508 7 (A1G)--O -0.363249 1.217591 8 (EG)--O -0.339119 1.040886 9 (EG)--O -0.339119 1.040886 10 (A1G)--V 0.104998 0.889066 11 (A2U)--V 0.156172 1.166128 12 (EU)--V 0.163895 0.899582 13 (EU)--V 0.163895 0.899582 14 (EG)--V 0.190101 0.847197 15 (EG)--V 0.190101 0.847197 16 (A2U)--V 0.242235 1.309557 17 (A1G)--V 0.507886 1.580980 18 (EU)--V 0.539546 1.556948 19 (EU)--V 0.539546 1.556948 20 (EG)--V 0.619181 1.832184 21 (EG)--V 0.619181 1.832184 22 (A2U)--V 0.666396 2.686975 23 (EU)--V 0.866366 2.428498 24 (EU)--V 0.866366 2.428498 25 (A1G)--V 0.881743 2.573977 26 (EG)--V 0.894843 2.356669 27 (EG)--V 0.894843 2.356669 28 (A2U)--V 0.953622 2.670095 29 (A1G)--V 1.064876 1.888670 30 (EU)--V 1.327819 2.338486 31 (EU)--V 1.327819 2.338486 32 (A2U)--V 1.440748 2.305338 33 (EG)--V 1.678531 2.628943 34 (EG)--V 1.678531 2.628943 35 (A1G)--V 1.861501 3.185528 36 (A1U)--V 2.057489 2.841414 37 (A2G)--V 2.057934 2.841824 38 (EU)--V 2.065230 3.182674 39 (EU)--V 2.065230 3.182674 40 (EG)--V 2.087472 3.185083 41 (EG)--V 2.087472 3.185083 42 (EU)--V 2.266414 3.073795 43 (EU)--V 2.266414 3.073795 44 (A2U)--V 2.338441 3.594623 45 (EG)--V 2.479768 3.425018 46 (EG)--V 2.479768 3.425018 47 (A1G)--V 2.690254 3.544826 48 (A2U)--V 2.774552 3.895381 49 (EU)--V 2.799488 3.777818 50 (EU)--V 2.799488 3.777818 51 (EG)--V 2.906268 3.945289 52 (EG)--V 2.906268 3.945289 53 (A1G)--V 3.146565 4.797020 54 (A2U)--V 3.237394 4.921715 55 (EG)--V 3.397017 4.970318 56 (EG)--V 3.397017 4.970318 57 (EU)--V 3.521392 5.151925 58 (EU)--V 3.521392 5.151925 59 (A1G)--V 4.321210 9.968276 60 (A2U)--V 4.579775 10.077117 Total kinetic energy from orbitals= 7.898759868912D+01 Exact polarizability: 22.818 0.000 22.818 0.000 0.000 24.489 Approx polarizability: 29.606 0.000 29.606 0.000 0.000 28.562 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: cd1017_y2_ethane_fr Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99950 -10.04533 2 C 1 S Val( 2S) 1.10954 -0.25256 3 C 1 S Ryd( 3S) 0.00035 1.22162 4 C 1 S Ryd( 4S) 0.00001 4.34273 5 C 1 px Val( 2p) 1.24228 -0.06943 6 C 1 px Ryd( 3p) 0.00095 0.62573 7 C 1 py Val( 2p) 1.24228 -0.06943 8 C 1 py Ryd( 3p) 0.00095 0.62573 9 C 1 pz Val( 2p) 1.08765 -0.06203 10 C 1 pz Ryd( 3p) 0.00067 0.54853 11 C 1 dxy Ryd( 3d) 0.00054 2.36193 12 C 1 dxz Ryd( 3d) 0.00055 2.20978 13 C 1 dyz Ryd( 3d) 0.00055 2.20978 14 C 1 dx2y2 Ryd( 3d) 0.00054 2.36193 15 C 1 dz2 Ryd( 3d) 0.00059 2.35964 16 C 2 S Cor( 1S) 1.99950 -10.04533 17 C 2 S Val( 2S) 1.10954 -0.25256 18 C 2 S Ryd( 3S) 0.00035 1.22162 19 C 2 S Ryd( 4S) 0.00001 4.34273 20 C 2 px Val( 2p) 1.24228 -0.06943 21 C 2 px Ryd( 3p) 0.00095 0.62573 22 C 2 py Val( 2p) 1.24228 -0.06943 23 C 2 py Ryd( 3p) 0.00095 0.62573 24 C 2 pz Val( 2p) 1.08765 -0.06203 25 C 2 pz Ryd( 3p) 0.00067 0.54853 26 C 2 dxy Ryd( 3d) 0.00054 2.36193 27 C 2 dxz Ryd( 3d) 0.00055 2.20978 28 C 2 dyz Ryd( 3d) 0.00055 2.20978 29 C 2 dx2y2 Ryd( 3d) 0.00054 2.36193 30 C 2 dz2 Ryd( 3d) 0.00059 2.35964 31 H 3 S Val( 1S) 0.76956 0.09322 32 H 3 S Ryd( 2S) 0.00093 0.65409 33 H 3 px Ryd( 2p) 0.00009 2.32407 34 H 3 py Ryd( 2p) 0.00031 2.92620 35 H 3 pz Ryd( 2p) 0.00012 2.39377 36 H 4 S Val( 1S) 0.76956 0.09322 37 H 4 S Ryd( 2S) 0.00093 0.65409 38 H 4 px Ryd( 2p) 0.00025 2.77567 39 H 4 py Ryd( 2p) 0.00014 2.47461 40 H 4 pz Ryd( 2p) 0.00012 2.39377 41 H 5 S Val( 1S) 0.76956 0.09322 42 H 5 S Ryd( 2S) 0.00093 0.65409 43 H 5 px Ryd( 2p) 0.00025 2.77567 44 H 5 py Ryd( 2p) 0.00014 2.47461 45 H 5 pz Ryd( 2p) 0.00012 2.39377 46 H 6 S Val( 1S) 0.76956 0.09322 47 H 6 S Ryd( 2S) 0.00093 0.65409 48 H 6 px Ryd( 2p) 0.00009 2.32407 49 H 6 py Ryd( 2p) 0.00031 2.92620 50 H 6 pz Ryd( 2p) 0.00012 2.39377 51 H 7 S Val( 1S) 0.76956 0.09322 52 H 7 S Ryd( 2S) 0.00093 0.65409 53 H 7 px Ryd( 2p) 0.00025 2.77567 54 H 7 py Ryd( 2p) 0.00014 2.47461 55 H 7 pz Ryd( 2p) 0.00012 2.39377 56 H 8 S Val( 1S) 0.76956 0.09322 57 H 8 S Ryd( 2S) 0.00093 0.65409 58 H 8 px Ryd( 2p) 0.00025 2.77567 59 H 8 py Ryd( 2p) 0.00014 2.47461 60 H 8 pz Ryd( 2p) 0.00012 2.39377 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.68697 1.99950 4.68175 0.00572 6.68697 C 2 -0.68697 1.99950 4.68175 0.00572 6.68697 H 3 0.22899 0.00000 0.76956 0.00145 0.77101 H 4 0.22899 0.00000 0.76956 0.00145 0.77101 H 5 0.22899 0.00000 0.76956 0.00145 0.77101 H 6 0.22899 0.00000 0.76956 0.00145 0.77101 H 7 0.22899 0.00000 0.76956 0.00145 0.77101 H 8 0.22899 0.00000 0.76956 0.00145 0.77101 ======================================================================= * Total * 0.00000 3.99900 13.98083 0.02017 18.00000 Natural Population -------------------------------------------------------- Core 3.99900 ( 99.9751% of 4) Valence 13.98083 ( 99.8631% of 14) Natural Minimal Basis 17.97983 ( 99.8880% of 18) Natural Rydberg Basis 0.02017 ( 0.1120% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.57) C 2 [core]2S( 1.11)2p( 3.57) H 3 1S( 0.77) H 4 1S( 0.77) H 5 1S( 0.77) H 6 1S( 0.77) H 7 1S( 0.77) H 8 1S( 0.77) 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 17.94351 0.05649 2 7 0 0 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99900 ( 99.975% of 4) Valence Lewis 13.94451 ( 99.604% of 14) ================== ============================ Total Lewis 17.94351 ( 99.686% of 18) ----------------------------------------------------- Valence non-Lewis 0.04451 ( 0.247% of 18) Rydberg non-Lewis 0.01198 ( 0.067% of 18) ================== ============================ Total non-Lewis 0.05649 ( 0.314% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99735) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 28.12%)p 2.56( 71.84%)d 0.00( 0.04%) 0.0002 0.5301 -0.0142 0.0010 0.0000 0.0000 0.0000 0.0000 -0.8475 -0.0111 0.0000 0.0000 0.0000 0.0000 0.0197 ( 50.00%) 0.7071* C 2 s( 28.12%)p 2.56( 71.84%)d 0.00( 0.04%) 0.0002 0.5301 -0.0142 0.0010 0.0000 0.0000 0.0000 0.0000 0.8475 0.0111 0.0000 0.0000 0.0000 0.0000 0.0197 2. (1.99119) BD ( 1) C 1 - H 3 ( 61.56%) 0.7846* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4896 0.0041 -0.0003 0.0000 0.0000 0.8162 -0.0076 0.3058 0.0090 0.0000 0.0000 0.0133 -0.0170 -0.0069 ( 38.44%) 0.6200* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0000 -0.0194 -0.0080 3. (1.99119) BD ( 1) C 1 - H 4 ( 61.56%) 0.7846* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4896 0.0041 -0.0003 -0.7068 0.0066 -0.4081 0.0038 0.3058 0.0090 0.0147 -0.0115 -0.0067 0.0085 -0.0069 ( 38.44%) 0.6200* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0168 0.0097 -0.0080 4. (1.99119) BD ( 1) C 1 - H 5 ( 61.56%) 0.7846* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4896 0.0041 -0.0003 0.7068 -0.0066 -0.4081 0.0038 0.3058 0.0090 -0.0147 0.0115 -0.0067 0.0085 -0.0069 ( 38.44%) 0.6200* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 -0.0168 0.0097 -0.0080 5. (1.99119) BD ( 1) C 2 - H 6 ( 61.56%) 0.7846* C 2 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4896 -0.0041 0.0003 0.0000 0.0000 0.8162 -0.0076 0.3058 0.0090 0.0000 0.0000 -0.0133 0.0170 0.0069 ( 38.44%) 0.6200* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0000 -0.0194 -0.0080 6. (1.99119) BD ( 1) C 2 - H 7 ( 61.56%) 0.7846* C 2 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4896 0.0041 -0.0003 -0.7068 0.0066 0.4081 -0.0038 -0.3058 -0.0090 -0.0147 0.0115 -0.0067 0.0085 -0.0069 ( 38.44%) 0.6200* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0168 -0.0097 0.0080 7. (1.99119) BD ( 1) C 2 - H 8 ( 61.56%) 0.7846* C 2 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4896 0.0041 -0.0003 0.7068 -0.0066 0.4081 -0.0038 -0.3058 -0.0090 0.0147 -0.0115 -0.0067 0.0085 -0.0069 ( 38.44%) 0.6200* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 -0.0168 -0.0097 0.0080 8. (1.99950) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99950) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00115) RY*( 1) C 1 s( 0.00%)p 1.00( 76.19%)d 0.31( 23.81%) 0.0000 0.0000 0.0000 0.0000 0.0185 0.8727 0.0000 0.0000 0.0000 0.0000 0.1287 -0.4707 0.0000 0.0000 0.0000 11. (0.00115) RY*( 2) C 1 s( 0.00%)p 1.00( 76.19%)d 0.31( 23.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0185 0.8727 0.0000 0.0000 0.0000 0.0000 -0.4707 0.1287 0.0000 12. (0.00027) RY*( 3) C 1 s( 2.43%)p40.16( 97.41%)d 0.07( 0.16%) 0.0000 0.0071 -0.0814 0.1326 0.0000 0.0000 0.0000 0.0000 0.0198 -0.9868 0.0000 0.0000 0.0000 0.0000 0.0404 13. (0.00008) RY*( 4) C 1 s( 95.18%)p 0.00( 0.25%)d 0.05( 4.57%) 14. (0.00000) RY*( 5) C 1 s( 97.23%)p 0.02( 2.33%)d 0.00( 0.43%) 15. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 2.17%)d45.02( 97.83%) 16. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 21.71%)d 3.61( 78.29%) 17. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 22.56%)d 3.43( 77.44%) 18. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 1.33%)d74.46( 98.67%) 19. (0.00000) RY*(10) C 1 s( 5.14%)p 0.02( 0.08%)d18.42( 94.78%) 20. (0.00115) RY*( 1) C 2 s( 0.00%)p 1.00( 76.19%)d 0.31( 23.81%) 0.0000 0.0000 0.0000 0.0000 0.0185 0.8727 0.0000 0.0000 0.0000 0.0000 -0.1287 0.4707 0.0000 0.0000 0.0000 21. (0.00115) RY*( 2) C 2 s( 0.00%)p 1.00( 76.19%)d 0.31( 23.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0185 0.8727 0.0000 0.0000 0.0000 0.0000 0.4707 -0.1287 0.0000 22. (0.00027) RY*( 3) C 2 s( 2.43%)p40.16( 97.41%)d 0.07( 0.16%) 0.0000 0.0071 -0.0814 0.1326 0.0000 0.0000 0.0000 0.0000 -0.0198 0.9868 0.0000 0.0000 0.0000 0.0000 0.0404 23. (0.00008) RY*( 4) C 2 s( 95.18%)p 0.00( 0.25%)d 0.05( 4.57%) 24. (0.00000) RY*( 5) C 2 s( 97.23%)p 0.02( 2.33%)d 0.00( 0.43%) 25. (0.00000) RY*( 6) C 2 s( 0.00%)p 1.00( 2.17%)d45.02( 97.83%) 26. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 21.71%)d 3.61( 78.29%) 27. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 22.56%)d 3.43( 77.44%) 28. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 1.33%)d74.46( 98.67%) 29. (0.00000) RY*(10) C 2 s( 5.14%)p 0.02( 0.08%)d18.42( 94.78%) 30. (0.00095) RY*( 1) H 3 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 0.0000 0.0321 -0.1113 31. (0.00009) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 32. (0.00007) RY*( 3) H 3 s( 1.33%)p74.16( 98.67%) 33. (0.00001) RY*( 4) H 3 s( 0.06%)p99.99( 99.94%) 34. (0.00095) RY*( 1) H 4 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 -0.0278 -0.0160 -0.1113 35. (0.00009) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 36. (0.00007) RY*( 3) H 4 s( 1.33%)p74.16( 98.67%) 37. (0.00001) RY*( 4) H 4 s( 0.06%)p99.99( 99.94%) 38. (0.00095) RY*( 1) H 5 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 0.0278 -0.0160 -0.1113 39. (0.00009) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 40. (0.00007) RY*( 3) H 5 s( 1.33%)p74.16( 98.67%) 41. (0.00001) RY*( 4) H 5 s( 0.06%)p99.99( 99.94%) 42. (0.00095) RY*( 1) H 6 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 0.0000 -0.0321 0.1113 43. (0.00009) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 44. (0.00007) RY*( 3) H 6 s( 1.33%)p74.16( 98.67%) 45. (0.00001) RY*( 4) H 6 s( 0.06%)p99.99( 99.94%) 46. (0.00095) RY*( 1) H 7 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 -0.0278 0.0160 0.1113 47. (0.00009) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 48. (0.00007) RY*( 3) H 7 s( 1.33%)p74.16( 98.67%) 49. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 50. (0.00095) RY*( 1) H 8 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 0.0278 0.0160 0.1113 51. (0.00009) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 52. (0.00007) RY*( 3) H 8 s( 1.33%)p74.16( 98.67%) 53. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 54. (0.00152) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 28.12%)p 2.56( 71.84%)d 0.00( 0.04%) 0.0002 0.5301 -0.0142 0.0010 0.0000 0.0000 0.0000 0.0000 -0.8475 -0.0111 0.0000 0.0000 0.0000 0.0000 0.0197 ( 50.00%) -0.7071* C 2 s( 28.12%)p 2.56( 71.84%)d 0.00( 0.04%) 0.0002 0.5301 -0.0142 0.0010 0.0000 0.0000 0.0000 0.0000 0.8475 0.0111 0.0000 0.0000 0.0000 0.0000 0.0197 55. (0.00716) BD*( 1) C 1 - H 3 ( 38.44%) 0.6200* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4896 -0.0041 0.0003 0.0000 0.0000 -0.8162 0.0076 -0.3058 -0.0090 0.0000 0.0000 -0.0133 0.0170 0.0069 ( 61.56%) -0.7846* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0000 0.0194 0.0080 56. (0.00716) BD*( 1) C 1 - H 4 ( 38.44%) 0.6200* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4896 -0.0041 0.0003 0.7068 -0.0066 0.4081 -0.0038 -0.3058 -0.0090 -0.0147 0.0115 0.0067 -0.0085 0.0069 ( 61.56%) -0.7846* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0168 -0.0097 0.0080 57. (0.00716) BD*( 1) C 1 - H 5 ( 38.44%) 0.6200* C 1 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4896 -0.0041 0.0003 -0.7068 0.0066 0.4081 -0.0038 -0.3058 -0.0090 0.0147 -0.0115 0.0067 -0.0085 0.0069 ( 61.56%) -0.7846* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0168 -0.0097 0.0080 58. (0.00716) BD*( 1) C 2 - H 6 ( 38.44%) 0.6200* C 2 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4896 0.0041 -0.0003 0.0000 0.0000 -0.8162 0.0076 -0.3058 -0.0090 0.0000 0.0000 0.0133 -0.0170 -0.0069 ( 61.56%) -0.7846* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0000 0.0194 0.0080 59. (0.00716) BD*( 1) C 2 - H 7 ( 38.44%) 0.6200* C 2 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4896 -0.0041 0.0003 0.7068 -0.0066 -0.4081 0.0038 0.3058 0.0090 0.0147 -0.0115 0.0067 -0.0085 0.0069 ( 61.56%) -0.7846* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0168 0.0097 -0.0080 60. (0.00716) BD*( 1) C 2 - H 8 ( 38.44%) 0.6200* C 2 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4896 -0.0041 0.0003 -0.7068 0.0066 -0.4081 0.0038 0.3058 0.0090 -0.0147 0.0115 0.0067 -0.0085 0.0069 ( 61.56%) -0.7846* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0168 0.0097 -0.0080 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 ======================================================================================== None exceeding thresholds 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 2. BD ( 1) C 1 - H 3 / 21. RY*( 2) C 2 0.61 1.53 0.027 2. BD ( 1) C 1 - H 3 / 58. BD*( 1) C 2 - H 6 2.72 0.95 0.045 3. BD ( 1) C 1 - H 4 / 60. BD*( 1) C 2 - H 8 2.72 0.95 0.045 4. BD ( 1) C 1 - H 5 / 59. BD*( 1) C 2 - H 7 2.72 0.95 0.045 5. BD ( 1) C 2 - H 6 / 11. RY*( 2) C 1 0.61 1.53 0.027 5. BD ( 1) C 2 - H 6 / 55. BD*( 1) C 1 - H 3 2.72 0.95 0.045 6. BD ( 1) C 2 - H 7 / 57. BD*( 1) C 1 - H 5 2.72 0.95 0.045 7. BD ( 1) C 2 - H 8 / 56. BD*( 1) C 1 - H 4 2.72 0.95 0.045 8. CR ( 1) C 1 / 22. RY*( 3) C 2 1.25 10.66 0.103 9. CR ( 1) C 2 / 12. RY*( 3) C 1 1.25 10.66 0.103 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H6) 1. BD ( 1) C 1 - C 2 1.99735 -0.58346 2. BD ( 1) C 1 - H 3 1.99119 -0.48352 58(v),21(v) 3. BD ( 1) C 1 - H 4 1.99119 -0.48352 60(v) 4. BD ( 1) C 1 - H 5 1.99119 -0.48352 59(v) 5. BD ( 1) C 2 - H 6 1.99119 -0.48352 55(v),11(v) 6. BD ( 1) C 2 - H 7 1.99119 -0.48352 57(v) 7. BD ( 1) C 2 - H 8 1.99119 -0.48352 56(v) 8. CR ( 1) C 1 1.99950 -10.04514 22(v) 9. CR ( 1) C 2 1.99950 -10.04514 12(v) 10. RY*( 1) C 1 0.00115 1.04684 11. RY*( 2) C 1 0.00115 1.04684 12. RY*( 3) C 1 0.00027 0.61902 13. RY*( 4) C 1 0.00008 1.49825 14. RY*( 5) C 1 0.00000 4.04019 15. RY*( 6) C 1 0.00000 2.30339 16. RY*( 7) C 1 0.00000 1.84198 17. RY*( 8) C 1 0.00000 1.85477 18. RY*( 9) C 1 0.00000 2.29060 19. RY*( 10) C 1 0.00000 2.30626 20. RY*( 1) C 2 0.00115 1.04684 21. RY*( 2) C 2 0.00115 1.04684 22. RY*( 3) C 2 0.00027 0.61902 23. RY*( 4) C 2 0.00008 1.49825 24. RY*( 5) C 2 0.00000 4.04019 25. RY*( 6) C 2 0.00000 2.30339 26. RY*( 7) C 2 0.00000 1.84198 27. RY*( 8) C 2 0.00000 1.85477 28. RY*( 9) C 2 0.00000 2.29060 29. RY*( 10) C 2 0.00000 2.30626 30. RY*( 1) H 3 0.00095 0.67822 31. RY*( 2) H 3 0.00009 2.32407 32. RY*( 3) H 3 0.00007 2.27972 33. RY*( 4) H 3 0.00001 3.01142 34. RY*( 1) H 4 0.00095 0.67822 35. RY*( 2) H 4 0.00009 2.32407 36. RY*( 3) H 4 0.00007 2.27972 37. RY*( 4) H 4 0.00001 3.01142 38. RY*( 1) H 5 0.00095 0.67822 39. RY*( 2) H 5 0.00009 2.32407 40. RY*( 3) H 5 0.00007 2.27972 41. RY*( 4) H 5 0.00001 3.01142 42. RY*( 1) H 6 0.00095 0.67822 43. RY*( 2) H 6 0.00009 2.32407 44. RY*( 3) H 6 0.00007 2.27972 45. RY*( 4) H 6 0.00001 3.01142 46. RY*( 1) H 7 0.00095 0.67822 47. RY*( 2) H 7 0.00009 2.32407 48. RY*( 3) H 7 0.00007 2.27972 49. RY*( 4) H 7 0.00001 3.01142 50. RY*( 1) H 8 0.00095 0.67822 51. RY*( 2) H 8 0.00009 2.32407 52. RY*( 3) H 8 0.00007 2.27972 53. RY*( 4) H 8 0.00001 3.01142 54. BD*( 1) C 1 - C 2 0.00152 0.39960 55. BD*( 1) C 1 - H 3 0.00716 0.46729 56. BD*( 1) C 1 - H 4 0.00716 0.46729 57. BD*( 1) C 1 - H 5 0.00716 0.46729 58. BD*( 1) C 2 - H 6 0.00716 0.46729 59. BD*( 1) C 2 - H 7 0.00716 0.46729 60. BD*( 1) C 2 - H 8 0.00716 0.46729 ------------------------------- Total Lewis 17.94351 ( 99.6862%) Valence non-Lewis 0.04451 ( 0.2473%) Rydberg non-Lewis 0.01198 ( 0.0666%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -27.3596 -27.3086 -11.7407 -0.0074 -0.0069 -0.0045 Low frequencies --- 312.4650 827.5190 827.5191 Diagonal vibrational polarizability: 0.4570414 0.4569925 0.1695631 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1U EU EU Frequencies -- 312.4650 827.5190 827.5191 Red. masses -- 1.0078 1.0580 1.0580 Frc consts -- 0.0580 0.4268 0.4268 IR Inten -- 0.0000 4.6378 4.6365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.05 0.00 2 6 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.05 0.00 3 1 0.41 0.00 0.00 -0.22 0.00 0.00 0.00 -0.16 0.51 4 1 -0.20 0.35 0.00 -0.17 0.03 -0.44 0.03 -0.21 -0.25 5 1 -0.20 -0.35 0.00 -0.17 -0.03 0.44 -0.03 -0.21 -0.25 6 1 0.41 0.00 0.00 -0.22 0.00 0.00 0.00 -0.16 0.51 7 1 -0.20 -0.35 0.00 -0.17 -0.03 0.44 -0.03 -0.21 -0.25 8 1 -0.20 0.35 0.00 -0.17 0.03 -0.44 0.03 -0.21 -0.25 4 5 6 A1G EG EG Frequencies -- 1006.7993 1225.9342 1225.9373 Red. masses -- 3.2416 1.4676 1.4676 Frc consts -- 1.9360 1.2995 1.2995 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.32 0.00 0.14 0.00 0.14 0.00 0.00 2 6 0.00 0.00 -0.32 0.00 -0.14 0.00 -0.14 0.00 0.00 3 1 0.00 -0.01 0.36 0.00 -0.06 0.50 -0.26 0.00 0.00 4 1 0.01 0.01 0.36 0.09 -0.21 -0.25 -0.11 0.09 -0.43 5 1 -0.01 0.01 0.36 -0.09 -0.21 -0.25 -0.11 -0.09 0.43 6 1 0.00 0.01 -0.36 0.00 0.06 -0.50 0.26 0.00 0.00 7 1 0.01 -0.01 -0.36 0.09 0.21 0.25 0.11 0.09 -0.43 8 1 -0.01 -0.01 -0.36 -0.09 0.21 0.25 0.11 -0.09 0.43 7 8 9 A2U A1G EG Frequencies -- 1418.1656 1440.6750 1516.7979 Red. masses -- 1.1979 1.2580 1.0187 Frc consts -- 1.4195 1.5384 1.3808 IR Inten -- 0.1453 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.02 0.00 0.00 2 6 0.00 0.00 0.09 0.00 0.00 0.11 0.02 0.00 0.00 3 1 0.00 0.17 -0.37 0.00 -0.17 0.36 0.49 0.00 0.00 4 1 -0.14 -0.08 -0.37 0.15 0.09 0.36 0.03 -0.26 -0.25 5 1 0.14 -0.08 -0.37 -0.15 0.09 0.36 0.03 0.26 0.25 6 1 0.00 0.17 -0.37 0.00 0.17 -0.36 -0.49 0.00 0.00 7 1 0.14 -0.08 -0.37 0.15 -0.09 -0.36 -0.03 -0.26 -0.25 8 1 -0.14 -0.08 -0.37 -0.15 -0.09 -0.36 -0.03 0.26 0.25 10 11 12 EG EU EU Frequencies -- 1516.7986 1521.4714 1521.4733 Red. masses -- 1.0187 1.0616 1.0616 Frc consts -- 1.3808 1.4480 1.4480 IR Inten -- 0.0000 6.8873 6.8895 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.05 0.00 0.00 0.00 0.05 0.00 2 6 0.00 0.02 0.00 -0.05 0.00 0.00 0.00 0.05 0.00 3 1 0.00 -0.12 0.29 0.52 0.00 0.00 0.00 0.12 -0.23 4 1 -0.26 0.34 -0.14 0.04 -0.28 -0.20 0.28 -0.36 0.11 5 1 0.26 0.34 -0.14 0.04 0.28 0.20 -0.28 -0.36 0.11 6 1 0.00 0.12 -0.29 0.52 0.00 0.00 0.00 0.12 -0.23 7 1 -0.26 -0.34 0.14 0.04 0.28 0.20 -0.28 -0.36 0.11 8 1 0.26 -0.34 0.14 0.04 -0.28 -0.20 0.28 -0.36 0.11 13 14 15 A1G A2U EG Frequencies -- 3043.3583 3044.4848 3098.7335 Red. masses -- 1.0369 1.0344 1.1019 Frc consts -- 5.6584 5.6488 6.2340 IR Inten -- 0.0000 57.7320 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 -0.07 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.07 0.00 3 1 0.00 -0.38 -0.14 0.00 0.38 0.14 0.00 0.54 0.20 4 1 0.33 0.19 -0.14 -0.33 -0.19 0.14 0.24 0.12 -0.10 5 1 -0.33 0.19 -0.14 0.33 -0.19 0.14 -0.24 0.12 -0.10 6 1 0.00 0.38 0.14 0.00 0.38 0.14 0.00 -0.54 -0.20 7 1 0.33 -0.19 0.14 0.33 -0.19 0.14 0.24 -0.12 0.10 8 1 -0.33 -0.19 0.14 -0.33 -0.19 0.14 -0.24 -0.12 0.10 16 17 18 EG EU EU Frequencies -- 3098.7336 3122.6588 3122.6606 Red. masses -- 1.1019 1.1030 1.1030 Frc consts -- 6.2340 6.3368 6.3368 IR Inten -- 0.0000 70.5525 70.5447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.07 0.00 0.00 0.00 0.07 0.00 2 6 0.07 0.00 0.00 0.07 0.00 0.00 0.00 0.07 0.00 3 1 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 -0.54 -0.21 4 1 0.40 0.24 -0.18 -0.40 -0.24 0.18 -0.24 -0.12 0.10 5 1 0.40 -0.24 0.18 -0.40 0.24 -0.18 0.24 -0.12 0.10 6 1 0.02 0.00 0.00 0.01 0.00 0.00 0.00 -0.54 -0.21 7 1 -0.40 0.24 -0.18 -0.40 0.24 -0.18 0.24 -0.12 0.10 8 1 -0.40 -0.24 0.18 -0.40 -0.24 0.18 -0.24 -0.12 0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 30.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 22.45177 90.62188 90.62188 X 0.00000 -0.24393 0.96979 Y 0.00000 0.96979 0.24393 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 3.85777 0.95577 0.95577 Rotational constants (GHZ): 80.38301 19.91507 19.91507 Zero-point vibrational energy 196739.0 (Joules/Mol) 47.02174 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 449.57 1190.61 1190.61 1448.56 1763.84 (Kelvin) 1763.85 2040.42 2072.81 2182.33 2182.33 2189.06 2189.06 4378.71 4380.33 4458.38 4458.38 4492.80 4492.81 Zero-point correction= 0.074934 (Hartree/Particle) Thermal correction to Energy= 0.078410 Thermal correction to Enthalpy= 0.079355 Thermal correction to Gibbs Free Energy= 0.053514 Sum of electronic and zero-point Energies= -79.763805 Sum of electronic and thermal Energies= -79.760328 Sum of electronic and thermal Enthalpies= -79.759384 Sum of electronic and thermal Free Energies= -79.785224 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 49.203 10.044 54.385 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.134 Rotational 0.889 2.981 16.290 Vibrational 47.426 4.082 1.962 Vibration 1 0.701 1.650 1.349 Q Log10(Q) Ln(Q) Total Bot 0.242753D-24 -24.614835 -56.677753 Total V=0 0.711702D+10 9.852298 22.685755 Vib (Bot) 0.462866D-34 -34.334545 -79.058211 Vib (Bot) 1 0.604297D+00 -0.218750 -0.503690 Vib (V=0) 0.135703D+01 0.132589 0.305297 Vib (V=0) 1 0.128433D+01 0.108677 0.250238 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.647375D+07 6.811156 15.683266 Rotational 0.810128D+03 2.908554 6.697192 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000231783 2 6 0.000000000 0.000000000 -0.000231783 3 1 0.000000000 -0.000008523 -0.000010725 4 1 0.000007381 0.000004261 -0.000010725 5 1 -0.000007381 0.000004261 -0.000010725 6 1 0.000000000 0.000008523 0.000010725 7 1 0.000007381 -0.000004261 0.000010725 8 1 -0.000007381 -0.000004261 0.000010725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231783 RMS 0.000067260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00372 0.03047 0.03047 0.06302 0.08556 Eigenvalues --- 0.08556 0.10867 0.10867 0.13958 0.13958 Eigenvalues --- 0.15368 0.26772 0.46505 0.68252 0.68252 Eigenvalues --- 0.76292 0.79568 0.79568 Angle between quadratic step and forces= 34.22 degrees. ClnCor: largest displacement from symmetrization is 3.37D-09 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.65D-24 for atom 6. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.44524 0.00023 0.00000 0.00039 0.00039 1.44563 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -1.44524 -0.00023 0.00000 -0.00039 -0.00039 -1.44563 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 1.92689 -0.00001 0.00000 0.00005 0.00005 1.92694 Z3 2.19998 -0.00001 0.00000 0.00011 0.00011 2.20009 X4 -1.66874 0.00001 0.00000 -0.00004 -0.00004 -1.66878 Y4 -0.96345 0.00000 0.00000 -0.00003 -0.00003 -0.96347 Z4 2.19998 -0.00001 0.00000 0.00011 0.00011 2.20009 X5 1.66874 -0.00001 0.00000 0.00004 0.00004 1.66878 Y5 -0.96345 0.00000 0.00000 -0.00003 -0.00003 -0.96347 Z5 2.19998 -0.00001 0.00000 0.00011 0.00011 2.20009 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -1.92689 0.00001 0.00000 -0.00005 -0.00005 -1.92694 Z6 -2.19998 0.00001 0.00000 -0.00011 -0.00011 -2.20009 X7 -1.66874 0.00001 0.00000 -0.00004 -0.00004 -1.66878 Y7 0.96345 0.00000 0.00000 0.00003 0.00003 0.96347 Z7 -2.19998 0.00001 0.00000 -0.00011 -0.00011 -2.20009 X8 1.66874 -0.00001 0.00000 0.00004 0.00004 1.66878 Y8 0.96345 0.00000 0.00000 0.00003 0.00003 0.96347 Z8 -2.19998 0.00001 0.00000 -0.00011 -0.00011 -2.20009 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000394 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-8.641291D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-040|Freq|RB3LYP|6-31G(d,p)|C2H6|CD1017| 02-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivit y||cd1017_y2_ethane_fr||0,1|C,0.,0.,0.764788|C,0.,0.,-0.764788|H,-0.00 00000062,1.01966677,1.1641802|H,-0.8830573231,-0.5098333904,1.1641802| H,0.8830573293,-0.5098333796,1.1641802|H,0.0000000062,-1.01966677,-1.1 641802|H,-0.8830573293,0.5098333796,-1.1641802|H,0.8830573231,0.509833 3904,-1.1641802||Version=EM64W-G09RevD.01|State=1-A1G|HF=-79.8387384|R MSD=4.124e-009|RMSF=6.726e-005|ZeroPoint=0.0749339|Thermal=0.0784104|D ipole=0.,0.,0.|DipoleDeriv=0.1153736,0.,0.,0.,0.1153519,0.0000396,0.,- 0.0000049,0.0873359,0.1153736,0.,0.,0.,0.1153519,0.0000396,0.,-0.00000 49,0.0873359,0.0609197,0.,0.,0.,-0.1378258,-0.0944065,0.,-0.0694926,-0 .0291182,-0.088143,-0.0860586,0.0817493,-0.0860579,0.0112351,0.0471934 ,0.0601924,0.0347476,-0.0291135,-0.088143,0.0860586,-0.0817493,0.08605 79,0.0112351,0.0471934,-0.0601924,0.0347476,-0.0291135,0.0609197,0.,0. ,0.,-0.1378258,-0.0944065,0.,-0.0694926,-0.0291182,-0.088143,0.0860586 ,-0.0817493,0.0860579,0.0112351,0.0471934,-0.0601924,0.0347476,-0.0291 135,-0.088143,-0.0860586,0.0817493,-0.0860579,0.0112351,0.0471934,0.06 01924,0.0347476,-0.0291135|Polar=22.8181756,0.,22.817831,0.,-0.0000407 ,24.4887522|PG=D03D [C3(C1.C1),3SGD(H2)]|NImag=0||0.57161956,0.,0.5716 2154,0.,0.00000105,0.47792625,-0.08030993,0.,0.,0.57161956,0.,-0.08030 402,0.00000259,0.,0.57162154,0.,0.00000259,-0.20175046,0.,0.00000105,0 .47792625,-0.04945670,0.,0.,-0.00059746,0.,0.,0.04739272,0.,-0.2800891 3,-0.08636863,0.,0.00260008,0.00071711,0.,0.30199661,0.,-0.08555313,-0 .07959335,0.,-0.03312593,-0.01246636,0.,0.09497920,0.08858308,-0.22243 048,-0.09986632,0.07479677,0.00180145,0.00138477,-0.00062145,0.0007703 9,0.00083337,-0.00123623,0.23834564,-0.09986653,-0.10711542,0.04318421 ,0.00138497,0.00020186,-0.00035936,-0.02584398,-0.01366949,0.01124870, 0.11024672,0.11104369,0.07408985,0.04277579,-0.07959304,0.02868772,0.0 1656283,-0.01246584,-0.01035977,-0.00455375,0.00385003,-0.08225440,-0. 04748960,0.08858308,-0.22243048,0.09986632,-0.07479677,0.00180145,-0.0 0138477,0.00062145,0.00077039,-0.00083337,0.00123622,-0.02088943,0.013 33868,-0.00912354,0.23834564,0.09986652,-0.10711542,0.04318421,-0.0013 8497,0.00020186,-0.00035936,0.02584398,-0.01366949,0.01124870,-0.01333 868,0.00799033,-0.00669495,-0.11024672,0.11104369,-0.07408985,0.042775 79,-0.07959304,-0.02868773,0.01656283,-0.01246584,0.01035977,-0.004553 75,0.00385003,0.00912354,-0.00669495,0.00385003,0.08225440,-0.04748960 ,0.08858308,-0.00059746,0.,0.,-0.04945670,0.,0.,0.00100028,0.,0.,0.000 06065,0.00053397,0.00001409,0.00006065,-0.00053397,-0.00001409,0.04739 272,0.,0.00260008,0.00071711,0.,-0.28008913,-0.08636863,0.,0.00176512, 0.00074366,0.00028364,0.00053270,-0.00048230,-0.00028364,0.00053270,-0 .00048230,0.,0.30199661,0.,-0.03312593,-0.01246636,0.,-0.08555313,-0.0 7959335,0.,0.00074366,-0.00712688,0.00042473,0.00022894,0.00145172,-0. 00042473,0.00022894,0.00145172,0.,0.09497920,0.08858308,0.00180145,-0. 00138477,0.00062145,-0.22243048,0.09986632,-0.07479677,0.00006065,-0.0 0028364,-0.00042473,0.00076872,-0.00012516,-0.00041064,0.00157391,-0.0 0033118,0.00064403,0.00077039,-0.00083337,0.00123622,0.23834564,-0.001 38497,0.00020186,-0.00035936,0.09986652,-0.10711542,0.04318421,-0.0005 3397,0.00053270,0.00022894,0.00012516,-0.00017538,0.00025336,-0.000331 18,0.00119149,-0.00037183,0.02584398,-0.01366949,0.01124870,-0.1102467 2,0.11104369,-0.02868773,0.01656283,-0.01246584,-0.07408985,0.04277579 ,-0.07959304,-0.00001409,-0.00048230,0.00145172,0.00041064,0.00025336, 0.00145172,0.00064403,-0.00037183,-0.00712688,0.01035977,-0.00455375,0 .00385003,0.08225440,-0.04748960,0.08858308,0.00180145,0.00138477,-0.0 0062145,-0.22243048,-0.09986632,0.07479677,0.00006065,0.00028364,0.000 42473,0.00157391,0.00033118,-0.00064403,0.00076872,0.00012516,0.000410 64,0.00077039,0.00083337,-0.00123623,-0.02088943,-0.01333868,0.0091235 4,0.23834564,0.00138497,0.00020186,-0.00035936,-0.09986653,-0.10711542 ,0.04318421,0.00053397,0.00053270,0.00022894,0.00033118,0.00119149,-0. 00037183,-0.00012516,-0.00017538,0.00025336,-0.02584398,-0.01366949,0. 01124870,0.01333868,0.00799033,-0.00669495,0.11024672,0.11104369,0.028 68772,0.01656283,-0.01246584,0.07408985,0.04277579,-0.07959304,0.00001 409,-0.00048230,0.00145172,-0.00064403,-0.00037183,-0.00712688,-0.0004 1064,0.00025336,0.00145172,-0.01035977,-0.00455375,0.00385003,-0.00912 354,-0.00669495,0.00385003,-0.08225440,-0.04748960,0.08858308||0.,0.,- 0.00023178,0.,0.,0.00023178,0.,0.00000852,0.00001073,-0.00000738,-0.00 000426,0.00001073,0.00000738,-0.00000426,0.00001073,0.,-0.00000852,-0. 00001073,-0.00000738,0.00000426,-0.00001073,0.00000738,0.00000426,-0.0 0001073|||@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 14:57:00 2019.