Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6424. 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 01-Mar-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\BH3-NH3\EP_eth ane.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.26374 4.97802 0. H -0.90708 3.96921 0. H -0.90706 5.48242 0.87365 H -2.33374 4.97804 0. C -0.75039 5.70398 -1.2574 H -1.10864 6.71222 -1.25838 H 0.3196 5.70566 -1.25643 H -1.10547 5.19845 -2.13106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,5) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4713 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(1,5,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,5,8) 109.4712 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A11 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,5,7) -60.1111 estimate D2E/DX2 ! ! D3 D(2,1,5,8) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,5,6) -60.1111 estimate D2E/DX2 ! ! D5 D(3,1,5,7) 59.8889 estimate D2E/DX2 ! ! D6 D(3,1,5,8) 179.8889 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 59.8889 estimate D2E/DX2 ! ! D8 D(4,1,5,7) 179.8889 estimate D2E/DX2 ! ! D9 D(4,1,5,8) -60.1111 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263736 4.978022 0.000000 2 1 0 -0.907082 3.969212 0.000000 3 1 0 -0.907063 5.482420 0.873652 4 1 0 -2.333736 4.978035 0.000000 5 6 0 -0.750394 5.703978 -1.257405 6 1 0 -1.108645 6.712222 -1.258384 7 1 0 0.319604 5.705659 -1.256427 8 1 0 -1.105469 5.198452 -2.131055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 1.540000 2.148263 2.148263 2.148263 0.000000 6 H 2.148263 3.024609 2.469539 2.468154 1.070000 7 H 2.148263 2.469538 2.468154 3.024609 1.070000 8 H 2.148263 2.468154 3.024610 2.469539 1.070000 6 7 8 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 NOp 6 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.770000 2 1 0 -0.503555 0.874140 1.126666 3 1 0 -0.505250 -0.873162 1.126666 4 1 0 1.008805 -0.000978 1.126666 5 6 0 0.000000 0.000000 -0.770000 6 1 0 0.505250 -0.873162 -1.126666 7 1 0 -1.008805 -0.000978 -1.126666 8 1 0 0.503555 0.874140 -1.126666 --------------------------------------------------------------------- Rotational constants (GHZ): 82.1231625 20.2293891 20.2293891 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted cartesian basis functions of B symmetry. There are 30 symmetry adapted basis functions of A symmetry. There are 30 symmetry adapted basis functions of B symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.6703237001 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= 5.49D-03 NBF= 30 30 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 30 30 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 (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2591429. 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) = -79.8356001911 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0082 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.16343 -10.16323 -0.75194 -0.61521 -0.43683 Alpha occ. eigenvalues -- -0.43683 -0.35211 -0.34540 -0.34540 Alpha virt. eigenvalues -- 0.10687 0.16625 0.17641 0.17641 0.19214 Alpha virt. eigenvalues -- 0.19214 0.23609 0.50844 0.53964 0.53964 Alpha virt. eigenvalues -- 0.60483 0.60483 0.66380 0.88169 0.88169 Alpha virt. eigenvalues -- 0.89807 0.91418 0.91418 0.98332 1.07590 Alpha virt. eigenvalues -- 1.32361 1.32361 1.44747 1.69146 1.69146 Alpha virt. eigenvalues -- 1.87416 2.05809 2.05890 2.09535 2.09535 Alpha virt. eigenvalues -- 2.10088 2.10088 2.30460 2.30460 2.34331 Alpha virt. eigenvalues -- 2.52226 2.52226 2.69600 2.74535 2.85490 Alpha virt. eigenvalues -- 2.85490 2.97273 2.97273 3.23138 3.32193 Alpha virt. eigenvalues -- 3.41887 3.41887 3.57710 3.57710 4.33300 Alpha virt. eigenvalues -- 4.58764 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A2)--O (A1)--O (A2)--O (E)--O Eigenvalues -- -10.16343 -10.16323 -0.75194 -0.61521 -0.43683 1 1 C 1S 0.70201 0.70218 -0.14908 -0.13195 0.00000 2 2S 0.03524 0.03557 0.28282 0.26205 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 4 2PY 0.00000 0.00000 0.00000 0.00000 0.31727 5 2PZ 0.00012 -0.00002 -0.05668 0.12348 0.00000 6 3S -0.00903 -0.01537 0.22908 0.24841 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 8 3PY 0.00000 0.00000 0.00000 0.00000 0.13381 9 3PZ -0.00075 0.00236 -0.01123 0.03441 0.00000 10 4XX -0.00644 -0.00620 -0.00917 -0.00195 -0.00003 11 4YY -0.00644 -0.00620 -0.00917 -0.00195 0.00003 12 4ZZ -0.00684 -0.00625 0.00199 -0.01824 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.01141 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00042 16 2 H 1S -0.00021 0.00000 0.09087 0.12169 0.15626 17 2S 0.00199 0.00191 0.02274 0.05138 0.12208 18 3PX -0.00005 -0.00008 0.00430 0.00487 0.00420 19 3PY 0.00009 0.00014 -0.00746 -0.00845 -0.00133 20 3PZ -0.00002 0.00004 -0.00376 -0.00165 -0.00410 21 3 H 1S -0.00021 0.00000 0.09087 0.12169 -0.15607 22 2S 0.00199 0.00191 0.02274 0.05138 -0.12192 23 3PX -0.00005 -0.00008 0.00431 0.00488 -0.00421 24 3PY -0.00009 -0.00014 0.00745 0.00844 -0.00131 25 3PZ -0.00002 0.00004 -0.00376 -0.00165 0.00409 26 4 H 1S -0.00021 0.00000 0.09087 0.12169 -0.00019 27 2S 0.00199 0.00191 0.02274 0.05138 -0.00016 28 3PX 0.00010 0.00016 -0.00861 -0.00975 0.00001 29 3PY 0.00000 0.00000 0.00001 0.00001 0.00596 30 3PZ -0.00002 0.00004 -0.00376 -0.00165 0.00001 31 5 C 1S 0.70201 -0.70218 -0.14908 0.13195 0.00000 32 2S 0.03524 -0.03557 0.28282 -0.26205 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 34 2PY 0.00000 0.00000 0.00000 0.00000 0.31727 35 2PZ -0.00012 -0.00002 0.05668 0.12348 0.00000 36 3S -0.00903 0.01537 0.22908 -0.24841 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 38 3PY 0.00000 0.00000 0.00000 0.00000 0.13381 39 3PZ 0.00075 0.00236 0.01123 0.03441 0.00000 40 4XX -0.00644 0.00620 -0.00917 0.00195 -0.00003 41 4YY -0.00644 0.00620 -0.00917 0.00195 0.00003 42 4ZZ -0.00684 0.00625 0.00199 0.01824 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.01141 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00042 46 6 H 1S -0.00021 0.00000 0.09087 -0.12169 -0.15607 47 2S 0.00199 -0.00191 0.02274 -0.05138 -0.12192 48 3PX 0.00005 -0.00008 -0.00431 0.00488 0.00421 49 3PY -0.00009 0.00014 0.00745 -0.00844 -0.00131 50 3PZ 0.00002 0.00004 0.00376 -0.00165 -0.00409 51 7 H 1S -0.00021 0.00000 0.09087 -0.12169 -0.00019 52 2S 0.00199 -0.00191 0.02274 -0.05138 -0.00016 53 3PX -0.00010 0.00016 0.00861 -0.00975 -0.00001 54 3PY 0.00000 0.00000 0.00001 -0.00001 0.00596 55 3PZ 0.00002 0.00004 0.00376 -0.00165 -0.00001 56 8 H 1S -0.00021 0.00000 0.09087 -0.12169 0.15626 57 2S 0.00199 -0.00191 0.02274 -0.05138 0.12208 58 3PX 0.00005 -0.00008 -0.00430 0.00487 -0.00420 59 3PY 0.00009 -0.00014 -0.00746 0.00845 -0.00133 60 3PZ 0.00002 0.00004 0.00376 -0.00165 0.00410 6 7 8 9 10 (E)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.43683 -0.35211 -0.34540 -0.34540 0.10687 1 1 C 1S 0.00000 0.01653 0.00000 0.00000 -0.09943 2 2S 0.00000 -0.03777 0.00000 0.00000 0.12359 3 2PX 0.31727 0.00000 -0.00003 0.31736 0.00000 4 2PY 0.00002 0.00000 0.31736 0.00003 0.00000 5 2PZ 0.00000 0.41379 0.00000 0.00000 0.11478 6 3S 0.00000 -0.06084 0.00000 0.00000 1.63812 7 3PX 0.13381 0.00000 -0.00002 0.13698 0.00000 8 3PY -0.00001 0.00000 0.13698 0.00002 0.00000 9 3PZ 0.00000 0.19365 0.00000 0.00000 0.45983 10 4XX 0.00988 0.01006 -0.00004 0.01399 -0.01437 11 4YY -0.00988 0.01006 0.00004 -0.01399 -0.01437 12 4ZZ 0.00000 -0.01401 0.00000 0.00000 -0.00013 13 4XY -0.00004 0.00000 -0.01616 -0.00004 0.00000 14 4XZ 0.00042 0.00000 0.00000 0.01910 0.00000 15 4YZ 0.00000 0.00000 0.01910 0.00000 0.00000 16 2 H 1S -0.09000 0.07928 0.18866 -0.10867 -0.01080 17 2S -0.07030 0.08226 0.18665 -0.10753 -0.79454 18 3PX 0.00354 0.00197 0.00438 0.00392 0.00206 19 3PY 0.00420 -0.00342 -0.00116 0.00438 -0.00359 20 3PZ 0.00236 0.00682 -0.00212 0.00122 0.00341 21 3 H 1S -0.09032 0.07928 -0.18844 -0.10905 -0.01080 22 2S -0.07058 0.08226 -0.18644 -0.10788 -0.79454 23 3PX 0.00352 0.00198 -0.00439 0.00390 0.00208 24 3PY -0.00421 0.00342 -0.00114 -0.00439 0.00358 25 3PZ 0.00237 0.00682 0.00212 0.00122 0.00341 26 4 H 1S 0.18032 0.07928 -0.00022 0.21772 -0.01080 27 2S 0.14088 0.08226 -0.00020 0.21540 -0.79454 28 3PX -0.00375 -0.00395 0.00001 -0.00368 -0.00414 29 3PY 0.00001 0.00000 0.00644 0.00001 0.00001 30 3PZ -0.00473 0.00682 0.00000 -0.00245 0.00341 31 5 C 1S 0.00000 0.01653 0.00000 0.00000 -0.09943 32 2S 0.00000 -0.03777 0.00000 0.00000 0.12359 33 2PX 0.31727 0.00000 -0.00003 -0.31736 0.00000 34 2PY -0.00002 0.00000 -0.31736 0.00003 0.00000 35 2PZ 0.00000 -0.41379 0.00000 0.00000 -0.11478 36 3S 0.00000 -0.06084 0.00000 0.00000 1.63812 37 3PX 0.13381 0.00000 -0.00002 -0.13698 0.00000 38 3PY 0.00001 0.00000 -0.13698 0.00002 0.00000 39 3PZ 0.00000 -0.19365 0.00000 0.00000 -0.45983 40 4XX -0.00988 0.01006 0.00004 0.01399 -0.01437 41 4YY 0.00988 0.01006 -0.00004 -0.01399 -0.01437 42 4ZZ 0.00000 -0.01401 0.00000 0.00000 -0.00013 43 4XY -0.00004 0.00000 -0.01616 0.00004 0.00000 44 4XZ -0.00042 0.00000 0.00000 0.01910 0.00000 45 4YZ 0.00000 0.00000 0.01910 0.00000 0.00000 46 6 H 1S 0.09032 0.07928 0.18844 -0.10905 -0.01080 47 2S 0.07058 0.08226 0.18644 -0.10788 -0.79454 48 3PX 0.00352 -0.00198 -0.00439 -0.00390 -0.00208 49 3PY 0.00421 0.00342 0.00114 -0.00439 0.00358 50 3PZ 0.00237 -0.00682 0.00212 -0.00122 -0.00341 51 7 H 1S -0.18032 0.07928 0.00022 0.21772 -0.01080 52 2S -0.14088 0.08226 0.00020 0.21540 -0.79454 53 3PX -0.00375 0.00395 0.00001 0.00368 0.00414 54 3PY -0.00001 0.00000 -0.00644 0.00001 0.00001 55 3PZ -0.00473 -0.00682 0.00000 0.00245 -0.00341 56 8 H 1S 0.09000 0.07928 -0.18866 -0.10867 -0.01080 57 2S 0.07030 0.08226 -0.18665 -0.10753 -0.79454 58 3PX 0.00354 -0.00197 0.00438 -0.00392 -0.00206 59 3PY -0.00420 -0.00342 0.00116 0.00438 -0.00359 60 3PZ 0.00236 -0.00682 -0.00212 -0.00122 -0.00341 11 12 13 14 15 (A2)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.16625 0.17641 0.17641 0.19214 0.19214 1 1 C 1S -0.13256 0.00000 0.00000 0.00000 0.00000 2 2S 0.11831 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00192 -0.29040 -0.00241 -0.26010 4 2PY 0.00000 -0.29040 -0.00192 0.26010 -0.00241 5 2PZ 0.01134 0.00000 0.00000 0.00000 0.00000 6 3S 2.44992 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.01000 -0.81391 -0.00634 -1.29810 8 3PY 0.00000 -0.81391 -0.01000 1.29810 -0.00634 9 3PZ -0.36650 0.00000 0.00000 0.00000 0.00000 10 4XX -0.01030 -0.00013 0.00583 0.00005 0.01229 11 4YY -0.01030 0.00013 -0.00583 -0.00005 -0.01229 12 4ZZ -0.01882 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.00673 -0.00015 0.01419 -0.00006 14 4XZ 0.00000 0.00008 0.01925 0.00017 -0.00998 15 4YZ 0.00000 0.01925 -0.00008 0.00998 0.00017 16 2 H 1S -0.00794 0.06932 -0.03942 -0.04734 -0.02660 17 2S -0.80615 1.10323 -0.62348 -1.21067 -0.68568 18 3PX 0.00213 -0.00273 -0.00350 0.00497 -0.00751 19 3PY -0.00370 -0.00018 -0.00281 0.00169 -0.00499 20 3PZ -0.00292 0.00611 -0.00360 0.00578 0.00342 21 3 H 1S -0.00794 -0.06880 -0.04032 0.04671 -0.02770 22 2S -0.80615 -1.09157 -0.64369 1.19915 -0.70564 23 3PX 0.00213 0.00286 -0.00341 -0.00502 -0.00746 24 3PY 0.00370 -0.00027 0.00279 0.00174 0.00500 25 3PZ -0.00292 -0.00617 -0.00349 -0.00585 0.00330 26 4 H 1S -0.00794 -0.00052 0.07974 0.00063 0.05430 27 2S -0.80615 -0.01166 1.26717 0.01152 1.39131 28 3PX -0.00427 -0.00002 0.00139 0.00002 0.00117 29 3PY 0.00000 -0.00507 -0.00009 0.01037 -0.00004 30 3PZ -0.00292 0.00006 0.00709 0.00007 -0.00672 31 5 C 1S 0.13256 0.00000 0.00000 0.00000 0.00000 32 2S -0.11831 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00192 -0.29040 -0.00241 0.26010 34 2PY 0.00000 -0.29040 0.00192 -0.26010 -0.00241 35 2PZ 0.01134 0.00000 0.00000 0.00000 0.00000 36 3S -2.44992 0.00000 0.00000 0.00000 0.00000 37 3PX 0.00000 -0.01000 -0.81391 -0.00634 1.29810 38 3PY 0.00000 -0.81391 0.01000 -1.29810 -0.00634 39 3PZ -0.36650 0.00000 0.00000 0.00000 0.00000 40 4XX 0.01030 -0.00013 -0.00583 -0.00005 0.01229 41 4YY 0.01030 0.00013 0.00583 0.00005 -0.01229 42 4ZZ 0.01882 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00673 -0.00015 0.01419 0.00006 44 4XZ 0.00000 0.00008 -0.01925 -0.00017 -0.00998 45 4YZ 0.00000 -0.01925 -0.00008 0.00998 -0.00017 46 6 H 1S 0.00794 -0.06880 0.04032 -0.04671 -0.02770 47 2S 0.80615 -1.09157 0.64369 -1.19915 -0.70564 48 3PX 0.00213 -0.00286 -0.00341 -0.00502 0.00746 49 3PY -0.00370 -0.00027 -0.00279 -0.00174 0.00500 50 3PZ -0.00292 0.00617 -0.00349 -0.00585 -0.00330 51 7 H 1S 0.00794 -0.00052 -0.07974 -0.00063 0.05430 52 2S 0.80615 -0.01166 -1.26717 -0.01152 1.39131 53 3PX -0.00427 0.00002 0.00139 0.00002 -0.00117 54 3PY 0.00000 -0.00507 0.00009 -0.01037 -0.00004 55 3PZ -0.00292 -0.00006 0.00709 0.00007 0.00672 56 8 H 1S 0.00794 0.06932 0.03942 0.04734 -0.02660 57 2S 0.80615 1.10323 0.62348 1.21067 -0.68568 58 3PX 0.00213 0.00273 -0.00350 0.00497 0.00751 59 3PY 0.00370 -0.00018 0.00281 -0.00169 -0.00499 60 3PZ -0.00292 -0.00611 -0.00360 0.00578 -0.00342 16 17 18 19 20 (A2)--V (A1)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.23609 0.50844 0.53964 0.53964 0.60483 1 1 C 1S 0.03687 0.01002 0.00000 0.00000 0.00000 2 2S -0.03598 0.02041 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00071 -0.42523 -0.62462 4 2PY 0.00000 0.00000 -0.42523 -0.00071 -0.00005 5 2PZ 0.36362 -0.59512 0.00000 0.00000 0.00000 6 3S -0.63443 0.36881 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.00117 0.79430 1.71334 8 3PY 0.00000 0.00000 0.79430 0.00117 0.00063 9 3PZ 1.58703 0.89441 0.00000 0.00000 0.00000 10 4XX -0.01350 -0.02403 0.00018 -0.05235 -0.04180 11 4YY -0.01350 -0.02403 -0.00018 0.05235 0.04180 12 4ZZ 0.02709 0.10673 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.06045 0.00021 0.00020 14 4XZ 0.00000 0.00000 -0.00001 -0.05362 0.01530 15 4YZ 0.00000 0.00000 -0.05362 0.00001 -0.00015 16 2 H 1S -0.05953 -0.13303 -0.36057 0.20760 0.11576 17 2S -0.45351 -0.01618 -0.08996 0.05173 0.24723 18 3PX 0.00252 -0.00295 0.00181 0.02027 0.02700 19 3PY -0.00437 0.00511 0.01820 0.00185 -0.00382 20 3PZ 0.01032 0.01820 -0.01737 0.01007 -0.02464 21 3 H 1S -0.05953 -0.13303 0.36007 0.20846 0.11728 22 2S -0.45351 -0.01618 0.08978 0.05205 0.24817 23 3PX 0.00253 -0.00295 -0.00183 0.02030 0.02697 24 3PY 0.00437 -0.00511 0.01817 -0.00179 0.00382 25 3PZ 0.01032 0.01820 0.01740 0.01001 -0.02460 26 4 H 1S -0.05953 -0.13303 0.00050 -0.41606 -0.23304 27 2S -0.45351 -0.01618 0.00018 -0.10378 -0.49540 28 3PX -0.00505 0.00590 -0.00004 0.01713 0.03359 29 3PY 0.00000 0.00000 0.02134 0.00000 0.00002 30 3PZ 0.01032 0.01820 -0.00003 -0.02007 0.04924 31 5 C 1S -0.03687 0.01002 0.00000 0.00000 0.00000 32 2S 0.03598 0.02041 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.00071 -0.42523 0.62462 34 2PY 0.00000 0.00000 -0.42523 0.00071 -0.00005 35 2PZ 0.36362 0.59512 0.00000 0.00000 0.00000 36 3S 0.63443 0.36881 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00117 0.79430 -1.71334 38 3PY 0.00000 0.00000 0.79430 -0.00117 0.00063 39 3PZ 1.58703 -0.89441 0.00000 0.00000 0.00000 40 4XX 0.01350 -0.02403 0.00018 0.05235 -0.04180 41 4YY 0.01350 -0.02403 -0.00018 -0.05235 0.04180 42 4ZZ -0.02709 0.10673 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.06045 0.00021 -0.00020 44 4XZ 0.00000 0.00000 -0.00001 0.05362 0.01530 45 4YZ 0.00000 0.00000 0.05362 0.00001 0.00015 46 6 H 1S 0.05953 -0.13303 0.36007 -0.20846 0.11728 47 2S 0.45351 -0.01618 0.08978 -0.05205 0.24817 48 3PX 0.00253 0.00295 0.00183 0.02030 -0.02697 49 3PY -0.00437 -0.00511 0.01817 0.00179 0.00382 50 3PZ 0.01032 -0.01820 -0.01740 0.01001 0.02460 51 7 H 1S 0.05953 -0.13303 0.00050 0.41606 -0.23304 52 2S 0.45351 -0.01618 0.00018 0.10378 -0.49540 53 3PX -0.00505 -0.00590 0.00004 0.01713 -0.03359 54 3PY 0.00000 0.00000 0.02134 0.00000 0.00002 55 3PZ 0.01032 -0.01820 0.00003 -0.02007 -0.04924 56 8 H 1S 0.05953 -0.13303 -0.36057 -0.20760 0.11576 57 2S 0.45351 -0.01618 -0.08996 -0.05173 0.24723 58 3PX 0.00252 0.00295 -0.00181 0.02027 -0.02700 59 3PY 0.00437 0.00511 0.01820 -0.00185 -0.00382 60 3PZ 0.01032 -0.01820 0.01737 0.01007 0.02464 21 22 23 24 25 (E)--V (A2)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.60483 0.66380 0.88169 0.88169 0.89807 1 1 C 1S 0.00000 -0.04508 0.00000 0.00000 0.05404 2 2S 0.00000 0.30100 0.00000 0.00000 -0.40154 3 2PX 0.00005 0.00000 0.63225 0.00013 0.00000 4 2PY -0.62462 0.00000 -0.00013 0.63225 0.00000 5 2PZ 0.00000 -0.78073 0.00000 0.00000 -0.35189 6 3S 0.00000 -0.81985 0.00000 0.00000 0.71371 7 3PX -0.00063 0.00000 -1.14782 -0.00136 0.00000 8 3PY 1.71334 0.00000 0.00136 -1.14782 0.00000 9 3PZ 0.00000 1.76454 0.00000 0.00000 0.28825 10 4XX 0.00017 0.03010 -0.11090 0.00044 0.07617 11 4YY -0.00017 0.03010 0.11090 -0.00044 0.07617 12 4ZZ 0.00000 -0.07584 0.00000 0.00000 -0.08372 13 4XY 0.04827 0.00000 0.00051 0.12806 0.00000 14 4XZ 0.00015 0.00000 -0.13672 0.00002 0.00000 15 4YZ 0.01530 0.00000 -0.00002 -0.13672 0.00000 16 2 H 1S -0.20225 -0.11665 0.24019 -0.41786 0.46925 17 2S -0.42930 -0.29685 -0.68698 1.19155 -0.44215 18 3PX -0.00383 -0.00266 -0.00177 0.04541 -0.03364 19 3PY 0.03138 0.00463 0.04546 -0.05453 0.05839 20 3PZ 0.04264 -0.02194 0.00999 -0.01740 0.00282 21 3 H 1S 0.20138 -0.11665 0.24178 0.41694 0.46925 22 2S 0.42876 -0.29685 -0.68842 -1.19072 -0.44215 23 3PX 0.00380 -0.00268 -0.00200 -0.04559 -0.03375 24 3PY 0.03140 -0.00462 -0.04554 -0.05431 -0.05833 25 3PZ -0.04266 -0.02194 0.01007 0.01735 0.00282 26 4 H 1S 0.00088 -0.11665 -0.48197 0.00091 0.46925 27 2S 0.00055 -0.29685 1.37540 -0.00083 -0.44215 28 3PX 0.00001 0.00534 -0.08069 0.00011 0.06739 29 3PY 0.02478 -0.00001 0.00015 0.02438 -0.00006 30 3PZ 0.00002 -0.02194 -0.02006 0.00005 0.00282 31 5 C 1S 0.00000 0.04508 0.00000 0.00000 0.05404 32 2S 0.00000 -0.30100 0.00000 0.00000 -0.40154 33 2PX 0.00005 0.00000 0.63225 -0.00013 0.00000 34 2PY 0.62462 0.00000 0.00013 0.63225 0.00000 35 2PZ 0.00000 -0.78073 0.00000 0.00000 0.35189 36 3S 0.00000 0.81985 0.00000 0.00000 0.71371 37 3PX -0.00063 0.00000 -1.14782 0.00136 0.00000 38 3PY -1.71334 0.00000 -0.00136 -1.14782 0.00000 39 3PZ 0.00000 1.76454 0.00000 0.00000 -0.28825 40 4XX -0.00017 -0.03010 0.11090 0.00044 0.07617 41 4YY 0.00017 -0.03010 -0.11090 -0.00044 0.07617 42 4ZZ 0.00000 0.07584 0.00000 0.00000 -0.08372 43 4XY 0.04827 0.00000 0.00051 -0.12806 0.00000 44 4XZ -0.00015 0.00000 0.13672 0.00002 0.00000 45 4YZ 0.01530 0.00000 -0.00002 0.13672 0.00000 46 6 H 1S -0.20138 0.11665 -0.24178 0.41694 0.46925 47 2S -0.42876 0.29685 0.68842 -1.19072 -0.44215 48 3PX 0.00380 -0.00268 -0.00200 0.04559 0.03375 49 3PY -0.03140 0.00462 0.04554 -0.05431 -0.05833 50 3PZ -0.04266 -0.02194 0.01007 -0.01735 -0.00282 51 7 H 1S -0.00088 0.11665 0.48197 0.00091 0.46925 52 2S -0.00055 0.29685 -1.37540 -0.00083 -0.44215 53 3PX 0.00001 0.00534 -0.08069 -0.00011 -0.06739 54 3PY -0.02478 0.00001 -0.00015 0.02438 -0.00006 55 3PZ 0.00002 -0.02194 -0.02006 -0.00005 -0.00282 56 8 H 1S 0.20225 0.11665 -0.24019 -0.41786 0.46925 57 2S 0.42930 0.29685 0.68698 1.19155 -0.44215 58 3PX -0.00383 -0.00266 -0.00177 -0.04541 0.03364 59 3PY -0.03138 -0.00463 -0.04546 -0.05453 0.05839 60 3PZ 0.04264 -0.02194 0.00999 0.01740 -0.00282 26 27 28 29 30 (E)--V (E)--V (A2)--V (A1)--V (E)--V Eigenvalues -- 0.91418 0.91418 0.98332 1.07590 1.32361 1 1 C 1S 0.00000 0.00000 0.03926 -0.06383 0.00000 2 2S 0.00000 0.00000 -0.98994 -1.45355 0.00000 3 2PX -0.00044 0.44108 0.00000 0.00000 0.01214 4 2PY 0.44108 0.00044 0.00000 0.00000 0.00020 5 2PZ 0.00000 0.00000 -0.26928 0.06731 0.00000 6 3S 0.00000 0.00000 2.24494 3.27917 0.00000 7 3PX 0.00096 -0.63395 0.00000 0.00000 0.08890 8 3PY -0.63395 -0.00096 0.00000 0.00000 -0.00090 9 3PZ 0.00000 0.00000 0.54748 0.45984 0.00000 10 4XX 0.00054 -0.16631 0.02822 -0.04698 -0.21849 11 4YY -0.00054 0.16631 0.02822 -0.04698 0.21849 12 4ZZ 0.00000 0.00000 -0.05750 -0.15291 0.00000 13 4XY 0.19204 0.00063 0.00000 0.00000 0.00091 14 4XZ -0.00001 -0.05828 0.00000 0.00000 0.43391 15 4YZ -0.05828 0.00001 0.00000 0.00000 -0.00003 16 2 H 1S -0.53300 0.30680 0.37764 -0.17913 0.02722 17 2S 0.91384 -0.52520 -0.89244 -0.81429 0.02820 18 3PX 0.05441 0.03050 -0.03368 -0.00589 0.12413 19 3PY -0.03274 0.05440 0.05850 0.01018 0.10473 20 3PZ -0.03153 0.01822 0.01648 -0.01789 -0.07320 21 3 H 1S 0.53220 0.30819 0.37764 -0.17913 0.02735 22 2S -0.91176 -0.52880 -0.89244 -0.81429 0.02702 23 3PX -0.05458 0.03019 -0.03382 -0.00587 0.12374 24 3PY -0.03243 -0.05459 -0.05842 -0.01019 -0.10500 25 3PZ 0.03155 0.01820 0.01648 -0.01789 -0.07346 26 4 H 1S 0.00080 -0.61499 0.37764 -0.17913 -0.05457 27 2S -0.00208 1.05401 -0.89244 -0.81429 -0.05522 28 3PX 0.00018 -0.06404 0.06750 0.01176 -0.05769 29 3PY 0.06181 0.00017 -0.00008 0.00001 0.00020 30 3PZ -0.00002 -0.03642 0.01648 -0.01789 0.14666 31 5 C 1S 0.00000 0.00000 -0.03926 -0.06383 0.00000 32 2S 0.00000 0.00000 0.98994 -1.45355 0.00000 33 2PX -0.00044 -0.44108 0.00000 0.00000 0.01214 34 2PY -0.44108 0.00044 0.00000 0.00000 -0.00020 35 2PZ 0.00000 0.00000 -0.26928 -0.06731 0.00000 36 3S 0.00000 0.00000 -2.24494 3.27917 0.00000 37 3PX 0.00096 0.63395 0.00000 0.00000 0.08890 38 3PY 0.63395 -0.00096 0.00000 0.00000 0.00090 39 3PZ 0.00000 0.00000 0.54748 -0.45984 0.00000 40 4XX -0.00054 -0.16631 -0.02822 -0.04698 0.21849 41 4YY 0.00054 0.16631 -0.02822 -0.04698 -0.21849 42 4ZZ 0.00000 0.00000 0.05750 -0.15291 0.00000 43 4XY 0.19204 -0.00063 0.00000 0.00000 0.00091 44 4XZ 0.00001 -0.05828 0.00000 0.00000 -0.43391 45 4YZ -0.05828 -0.00001 0.00000 0.00000 -0.00003 46 6 H 1S -0.53220 0.30819 -0.37764 -0.17913 -0.02735 47 2S 0.91176 -0.52880 0.89244 -0.81429 -0.02702 48 3PX -0.05458 -0.03019 -0.03382 0.00587 0.12374 49 3PY 0.03243 -0.05459 0.05842 -0.01019 0.10500 50 3PZ 0.03155 -0.01820 0.01648 0.01789 -0.07346 51 7 H 1S -0.00080 -0.61499 -0.37764 -0.17913 0.05457 52 2S 0.00208 1.05401 0.89244 -0.81429 0.05522 53 3PX 0.00018 0.06404 0.06750 -0.01176 -0.05769 54 3PY -0.06181 0.00017 0.00008 0.00001 -0.00020 55 3PZ -0.00002 0.03642 0.01648 0.01789 0.14666 56 8 H 1S 0.53300 0.30680 -0.37764 -0.17913 -0.02722 57 2S -0.91384 -0.52520 0.89244 -0.81429 -0.02820 58 3PX 0.05441 -0.03050 -0.03368 0.00589 0.12413 59 3PY 0.03274 0.05440 -0.05850 0.01018 -0.10473 60 3PZ -0.03153 -0.01822 0.01648 0.01789 -0.07320 31 32 33 34 35 (E)--V (A2)--V (E)--V (E)--V (A1)--V Eigenvalues -- 1.32361 1.44747 1.69146 1.69146 1.87416 1 1 C 1S 0.00000 -0.13937 0.00000 0.00000 0.03083 2 2S 0.00000 -1.53991 0.00000 0.00000 -0.39163 3 2PX -0.00020 0.00000 -0.08202 -0.00003 0.00000 4 2PY 0.01214 0.00000 0.00003 -0.08202 0.00000 5 2PZ 0.00000 0.01784 0.00000 0.00000 0.29302 6 3S 0.00000 5.91899 0.00000 0.00000 0.05309 7 3PX 0.00090 0.00000 0.69680 0.00017 0.00000 8 3PY 0.08890 0.00000 -0.00017 0.69680 0.00000 9 3PZ 0.00000 -1.58501 0.00000 0.00000 -0.42402 10 4XX 0.00079 -0.08749 0.22324 -0.00051 -0.23693 11 4YY -0.00079 -0.08749 -0.22324 0.00051 -0.23693 12 4ZZ 0.00000 0.00273 0.00000 0.00000 0.61643 13 4XY 0.25229 0.00000 -0.00059 -0.25778 0.00000 14 4XZ 0.00003 0.00000 -0.38129 0.00013 0.00000 15 4YZ 0.43391 0.00000 -0.00013 -0.38129 0.00000 16 2 H 1S -0.04730 -0.47710 0.06940 -0.12028 0.17473 17 2S -0.04748 -0.46904 0.13499 -0.23410 -0.06211 18 3PX 0.10478 0.00449 -0.02315 -0.07903 -0.02083 19 3PY 0.00265 -0.00774 -0.07905 0.06862 0.03613 20 3PZ 0.12709 0.00232 0.16466 -0.28586 0.12950 21 3 H 1S 0.04723 -0.47710 0.06946 0.12024 0.17473 22 2S 0.04816 -0.46904 0.13524 0.23396 -0.06211 23 3PX -0.10495 0.00446 -0.02277 0.07927 -0.02088 24 3PY 0.00305 0.00776 0.07925 0.06825 -0.03610 25 3PZ -0.12694 0.00232 0.16524 0.28553 0.12950 26 4 H 1S 0.00007 -0.47710 -0.13886 0.00003 0.17473 27 2S -0.00068 -0.46904 -0.27023 0.00015 -0.06211 28 3PX 0.00025 -0.00895 0.11413 -0.00020 0.04171 29 3PY 0.18448 -0.00002 -0.00023 -0.06866 -0.00003 30 3PZ -0.00015 0.00232 -0.32989 0.00034 0.12950 31 5 C 1S 0.00000 0.13937 0.00000 0.00000 0.03083 32 2S 0.00000 1.53991 0.00000 0.00000 -0.39163 33 2PX 0.00020 0.00000 0.08202 -0.00003 0.00000 34 2PY 0.01214 0.00000 0.00003 0.08202 0.00000 35 2PZ 0.00000 0.01784 0.00000 0.00000 -0.29302 36 3S 0.00000 -5.91899 0.00000 0.00000 0.05309 37 3PX -0.00090 0.00000 -0.69680 0.00017 0.00000 38 3PY 0.08890 0.00000 -0.00017 -0.69680 0.00000 39 3PZ 0.00000 -1.58501 0.00000 0.00000 0.42402 40 4XX 0.00079 0.08749 0.22324 0.00051 -0.23693 41 4YY -0.00079 0.08749 -0.22324 -0.00051 -0.23693 42 4ZZ 0.00000 -0.00273 0.00000 0.00000 0.61643 43 4XY -0.25229 0.00000 0.00059 -0.25778 0.00000 44 4XZ 0.00003 0.00000 -0.38129 -0.00013 0.00000 45 4YZ -0.43391 0.00000 0.00013 -0.38129 0.00000 46 6 H 1S 0.04723 0.47710 0.06946 -0.12024 0.17473 47 2S 0.04816 0.46904 0.13524 -0.23396 -0.06211 48 3PX 0.10495 0.00446 0.02277 0.07927 0.02088 49 3PY 0.00305 -0.00776 0.07925 -0.06825 -0.03610 50 3PZ 0.12694 0.00232 -0.16524 0.28553 -0.12950 51 7 H 1S 0.00007 0.47710 -0.13886 -0.00003 0.17473 52 2S -0.00068 0.46904 -0.27023 -0.00015 -0.06211 53 3PX -0.00025 -0.00895 -0.11413 -0.00020 -0.04171 54 3PY 0.18448 0.00002 -0.00023 0.06866 -0.00003 55 3PZ 0.00015 0.00232 0.32989 0.00034 -0.12950 56 8 H 1S -0.04730 0.47710 0.06940 0.12028 0.17473 57 2S -0.04748 0.46904 0.13499 0.23410 -0.06211 58 3PX -0.10478 0.00449 0.02315 -0.07903 0.02083 59 3PY 0.00265 0.00774 -0.07905 -0.06862 0.03613 60 3PZ -0.12709 0.00232 -0.16466 -0.28586 -0.12950 36 37 38 39 40 (A1)--V (A2)--V (E)--V (E)--V (E)--V Eigenvalues -- 2.05809 2.05890 2.09535 2.09535 2.10088 1 1 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 2 2S 0.00020 -0.00027 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.07381 -0.00176 0.07449 4 2PY 0.00000 0.00000 0.00176 -0.07381 -0.00189 5 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 6 3S -0.00037 0.00077 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.76277 0.00763 -0.30903 8 3PY 0.00000 0.00000 -0.00763 0.76277 0.01925 9 3PZ -0.00006 -0.00004 0.00000 0.00000 0.00000 10 4XX -0.00001 0.00001 0.41024 0.00677 -0.31218 11 4YY -0.00001 0.00001 -0.41024 -0.00677 0.31218 12 4ZZ -0.00002 0.00001 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00781 -0.47370 -0.01072 14 4XZ 0.00000 0.00000 0.14402 0.00855 -0.33686 15 4YZ 0.00000 0.00000 -0.00855 0.14402 0.00341 16 2 H 1S -0.00001 -0.00001 0.24645 -0.40744 -0.21011 17 2S 0.00012 -0.00016 0.02425 -0.04564 0.03161 18 3PX -0.35687 -0.35687 -0.21263 0.01987 0.21654 19 3PY -0.20557 -0.20559 0.03104 -0.24048 -0.02917 20 3PZ 0.00000 0.00000 -0.05605 0.10032 -0.02674 21 3 H 1S -0.00001 -0.00001 0.22963 0.41715 -0.19022 22 2S 0.00012 -0.00016 0.02740 0.04382 0.03397 23 3PX 0.35646 0.35648 -0.21147 -0.03038 0.21552 24 3PY -0.20627 -0.20626 -0.01921 -0.24164 0.01696 25 3PZ 0.00000 0.00000 -0.05885 -0.09870 -0.03172 26 4 H 1S -0.00001 -0.00001 -0.47608 -0.00971 0.40033 27 2S 0.00012 -0.00016 -0.05165 0.00182 -0.06558 28 3PX 0.00041 0.00039 -0.25557 -0.00625 0.25598 29 3PY 0.41184 0.41185 0.00492 -0.19754 -0.00522 30 3PZ 0.00000 0.00000 0.11490 -0.00162 0.05846 31 5 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 32 2S 0.00020 0.00027 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.07381 -0.00176 0.07449 34 2PY 0.00000 0.00000 0.00176 0.07381 0.00189 35 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 36 3S -0.00037 -0.00077 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.76277 0.00763 -0.30903 38 3PY 0.00000 0.00000 -0.00763 -0.76277 -0.01925 39 3PZ 0.00006 -0.00004 0.00000 0.00000 0.00000 40 4XX -0.00001 -0.00001 0.41024 -0.00677 0.31218 41 4YY -0.00001 -0.00001 -0.41024 0.00677 -0.31218 42 4ZZ -0.00002 -0.00001 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00781 -0.47370 -0.01072 44 4XZ 0.00000 0.00000 0.14402 -0.00855 0.33686 45 4YZ 0.00000 0.00000 0.00855 0.14402 0.00341 46 6 H 1S -0.00001 0.00001 0.22963 -0.41715 0.19022 47 2S 0.00012 0.00016 0.02740 -0.04382 -0.03397 48 3PX -0.35646 0.35648 0.21147 -0.03038 0.21552 49 3PY -0.20627 0.20626 -0.01921 0.24164 -0.01696 50 3PZ 0.00000 0.00000 0.05885 -0.09870 -0.03172 51 7 H 1S -0.00001 0.00001 -0.47608 0.00971 -0.40033 52 2S 0.00012 0.00016 -0.05165 -0.00182 0.06558 53 3PX -0.00041 0.00039 0.25557 -0.00625 0.25598 54 3PY 0.41184 -0.41185 0.00492 0.19754 0.00522 55 3PZ 0.00000 0.00000 -0.11490 -0.00162 0.05846 56 8 H 1S -0.00001 0.00001 0.24645 0.40744 0.21011 57 2S 0.00012 0.00016 0.02425 0.04564 -0.03161 58 3PX 0.35687 -0.35687 0.21263 0.01987 0.21654 59 3PY -0.20557 0.20559 0.03104 0.24048 0.02917 60 3PZ 0.00000 0.00000 0.05605 0.10032 -0.02674 41 42 43 44 45 (E)--V (E)--V (E)--V (A2)--V (E)--V Eigenvalues -- 2.10088 2.30460 2.30460 2.34331 2.52226 1 1 C 1S 0.00000 0.00000 0.00000 -0.07407 0.00000 2 2S 0.00000 0.00000 0.00000 0.02049 0.00000 3 2PX 0.00189 -0.07736 -0.00017 0.00000 0.00015 4 2PY 0.07449 0.00017 -0.07736 0.00000 0.15238 5 2PZ 0.00000 0.00000 0.00000 -0.27535 0.00000 6 3S 0.00000 0.00000 0.00000 1.74013 0.00000 7 3PX -0.01925 0.34520 -0.00011 0.00000 -0.00043 8 3PY -0.30903 0.00011 0.34520 0.00000 0.58095 9 3PZ 0.00000 0.00000 0.00000 -1.31198 0.00000 10 4XX -0.00929 -0.03339 0.00016 -0.28585 0.00037 11 4YY 0.00929 0.03339 -0.00016 -0.28585 -0.00037 12 4ZZ 0.00000 0.00000 0.00000 0.49806 0.00000 13 4XY 0.36047 0.00018 0.03856 0.00000 0.19725 14 4XZ -0.00341 -0.25460 0.00024 0.00000 0.00037 15 4YZ -0.33686 -0.00024 -0.25460 0.00000 -0.40658 16 2 H 1S 0.34096 -0.02978 0.05142 0.00939 0.02675 17 2S -0.05748 0.14933 -0.25877 0.01653 -0.31017 18 3PX -0.01755 -0.20329 -0.01277 0.00431 -0.21407 19 3PY 0.24215 -0.01326 -0.18775 -0.00749 -0.07923 20 3PZ 0.05207 -0.26456 0.45967 0.34283 0.27672 21 3 H 1S -0.35244 -0.02964 -0.05150 0.00939 -0.02657 22 2S 0.05611 0.14943 0.25871 0.01653 0.30923 23 3PX 0.02858 -0.20290 0.01348 0.00433 0.21423 24 3PY 0.24317 0.01299 -0.18814 0.00748 -0.07974 25 3PZ -0.04919 -0.26580 -0.45895 0.34283 -0.27583 26 4 H 1S 0.01148 0.05942 0.00008 0.00939 -0.00018 27 2S 0.00137 -0.29876 0.00006 0.01653 0.00094 28 3PX 0.00640 -0.18037 0.00002 -0.00864 -0.00037 29 3PY 0.20272 -0.00047 -0.21068 0.00001 -0.45041 30 3PZ -0.00288 0.53037 -0.00072 0.34283 -0.00089 31 5 C 1S 0.00000 0.00000 0.00000 0.07407 0.00000 32 2S 0.00000 0.00000 0.00000 -0.02049 0.00000 33 2PX -0.00189 -0.07736 0.00017 0.00000 0.00015 34 2PY 0.07449 -0.00017 -0.07736 0.00000 -0.15238 35 2PZ 0.00000 0.00000 0.00000 -0.27535 0.00000 36 3S 0.00000 0.00000 0.00000 -1.74013 0.00000 37 3PX 0.01925 0.34520 0.00011 0.00000 -0.00043 38 3PY -0.30903 -0.00011 0.34520 0.00000 -0.58095 39 3PZ 0.00000 0.00000 0.00000 -1.31198 0.00000 40 4XX -0.00929 0.03339 0.00016 0.28585 -0.00037 41 4YY 0.00929 -0.03339 -0.00016 0.28585 0.00037 42 4ZZ 0.00000 0.00000 0.00000 -0.49806 0.00000 43 4XY -0.36047 0.00018 -0.03856 0.00000 0.19725 44 4XZ -0.00341 0.25460 0.00024 0.00000 -0.00037 45 4YZ 0.33686 -0.00024 0.25460 0.00000 -0.40658 46 6 H 1S -0.35244 0.02964 -0.05150 -0.00939 0.02657 47 2S 0.05611 -0.14943 0.25871 -0.01653 -0.30923 48 3PX -0.02858 -0.20290 -0.01348 0.00433 0.21423 49 3PY 0.24317 -0.01299 -0.18814 -0.00748 0.07974 50 3PZ 0.04919 -0.26580 0.45895 0.34283 -0.27583 51 7 H 1S 0.01148 -0.05942 0.00008 -0.00939 0.00018 52 2S 0.00137 0.29876 0.00006 -0.01653 -0.00094 53 3PX -0.00640 -0.18037 -0.00002 -0.00864 -0.00037 54 3PY 0.20272 0.00047 -0.21068 -0.00001 0.45041 55 3PZ 0.00288 0.53037 0.00072 0.34283 -0.00089 56 8 H 1S 0.34096 0.02978 0.05142 -0.00939 -0.02675 57 2S -0.05748 -0.14933 -0.25877 -0.01653 0.31017 58 3PX 0.01755 -0.20329 0.01277 0.00431 -0.21407 59 3PY 0.24215 0.01326 -0.18775 0.00749 0.07923 60 3PZ -0.05207 -0.26456 -0.45967 0.34283 0.27672 46 47 48 49 50 (E)--V (A1)--V (A2)--V (E)--V (E)--V Eigenvalues -- 2.52226 2.69600 2.74535 2.85490 2.85490 1 1 C 1S 0.00000 0.01267 -0.03343 0.00000 0.00000 2 2S 0.00000 -0.12237 0.22083 0.00000 0.00000 3 2PX 0.15238 0.00000 0.00000 -0.15829 -0.00062 4 2PY -0.00015 0.00000 0.00000 0.00062 -0.15829 5 2PZ 0.00000 -0.07471 -0.07420 0.00000 0.00000 6 3S 0.00000 -0.28872 0.17918 0.00000 0.00000 7 3PX 0.58095 0.00000 0.00000 -0.28942 -0.00013 8 3PY 0.00043 0.00000 0.00000 0.00013 -0.28942 9 3PZ 0.00000 -0.36421 0.25240 0.00000 0.00000 10 4XX -0.17082 0.20275 -0.33656 0.39332 -0.00166 11 4YY 0.17082 0.20275 -0.33656 -0.39332 0.00166 12 4ZZ 0.00000 -0.26282 0.67963 0.00000 0.00000 13 4XY 0.00043 0.00000 0.00000 -0.00191 -0.45417 14 4XZ -0.40658 0.00000 0.00000 -0.31346 0.00071 15 4YZ -0.00037 0.00000 0.00000 -0.00071 -0.31346 16 2 H 1S -0.01524 0.00132 0.04190 -0.00268 0.00435 17 2S 0.17799 0.09515 -0.15839 -0.14236 0.24632 18 3PX -0.32702 0.08827 -0.11688 0.36488 0.33287 19 3PY -0.21393 -0.15324 0.20287 0.33372 -0.02167 20 3PZ -0.15874 0.42495 -0.28165 -0.05978 0.10555 21 3 H 1S -0.01555 0.00132 0.04190 -0.00242 -0.00449 22 2S 0.17962 0.09515 -0.15839 -0.14214 -0.24645 23 3PX -0.32651 0.08857 -0.11725 0.36361 -0.33446 24 3PY 0.21437 0.15306 -0.20265 -0.33361 -0.02040 25 3PZ -0.16028 0.42495 -0.28165 -0.06152 -0.10455 26 4 H 1S 0.03078 0.00132 0.04190 0.00510 0.00015 27 2S -0.35761 0.09515 -0.15839 0.28450 0.00013 28 3PX 0.04415 -0.17684 0.23413 -0.21368 0.00031 29 3PY -0.00022 0.00018 -0.00022 0.00116 0.55689 30 3PZ 0.31902 0.42495 -0.28165 0.12130 -0.00100 31 5 C 1S 0.00000 0.01267 0.03343 0.00000 0.00000 32 2S 0.00000 -0.12237 -0.22083 0.00000 0.00000 33 2PX -0.15238 0.00000 0.00000 -0.15829 0.00062 34 2PY -0.00015 0.00000 0.00000 -0.00062 -0.15829 35 2PZ 0.00000 0.07471 -0.07420 0.00000 0.00000 36 3S 0.00000 -0.28872 -0.17918 0.00000 0.00000 37 3PX -0.58095 0.00000 0.00000 -0.28942 0.00013 38 3PY 0.00043 0.00000 0.00000 -0.00013 -0.28942 39 3PZ 0.00000 0.36421 0.25240 0.00000 0.00000 40 4XX -0.17082 0.20275 0.33656 -0.39332 -0.00166 41 4YY 0.17082 0.20275 0.33656 0.39332 0.00166 42 4ZZ 0.00000 -0.26282 -0.67963 0.00000 0.00000 43 4XY -0.00043 0.00000 0.00000 -0.00191 0.45417 44 4XZ -0.40658 0.00000 0.00000 0.31346 0.00071 45 4YZ 0.00037 0.00000 0.00000 -0.00071 0.31346 46 6 H 1S -0.01555 0.00132 -0.04190 0.00242 -0.00449 47 2S 0.17962 0.09515 0.15839 0.14214 -0.24645 48 3PX 0.32651 -0.08857 -0.11725 0.36361 0.33446 49 3PY 0.21437 0.15306 0.20265 0.33361 -0.02040 50 3PZ 0.16028 -0.42495 -0.28165 -0.06152 0.10455 51 7 H 1S 0.03078 0.00132 -0.04190 -0.00510 0.00015 52 2S -0.35761 0.09515 0.15839 -0.28450 0.00013 53 3PX -0.04415 0.17684 0.23413 -0.21368 -0.00031 54 3PY -0.00022 0.00018 0.00022 -0.00116 0.55689 55 3PZ -0.31902 -0.42495 -0.28165 0.12130 0.00100 56 8 H 1S -0.01524 0.00132 -0.04190 0.00268 0.00435 57 2S 0.17799 0.09515 0.15839 0.14236 0.24632 58 3PX 0.32702 -0.08827 -0.11688 0.36488 -0.33287 59 3PY -0.21393 -0.15324 -0.20287 -0.33372 -0.02167 60 3PZ 0.15874 -0.42495 -0.28165 -0.05978 -0.10555 51 52 53 54 55 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 2.97273 2.97273 3.23138 3.32193 3.41887 1 1 C 1S 0.00000 0.00000 -0.08239 0.06413 0.00000 2 2S 0.00000 0.00000 0.71004 -0.69276 0.00000 3 2PX -0.00057 -0.18281 0.00000 0.00000 0.00159 4 2PY -0.18281 0.00057 0.00000 0.00000 0.68513 5 2PZ 0.00000 0.00000 0.27442 -0.45387 0.00000 6 3S 0.00000 0.00000 0.61645 -0.33836 0.00000 7 3PX -0.00060 0.25268 0.00000 0.00000 0.00088 8 3PY 0.25268 0.00060 0.00000 0.00000 0.45602 9 3PZ 0.00000 0.00000 0.13765 -0.46476 0.00000 10 4XX 0.00161 -0.41455 0.13475 -0.24406 -0.00023 11 4YY -0.00161 0.41455 0.13475 -0.24406 0.00023 12 4ZZ 0.00000 0.00000 -0.36907 0.71554 0.00000 13 4XY 0.47869 0.00186 0.00000 0.00000 -0.58619 14 4XZ -0.00062 0.45788 0.00000 0.00000 0.00107 15 4YZ 0.45788 0.00062 0.00000 0.00000 0.60259 16 2 H 1S 0.04150 -0.02419 -0.27716 0.27288 -0.51046 17 2S -0.05758 0.03244 -0.22731 0.29449 -0.32212 18 3PX -0.17108 -0.34921 -0.25739 0.25132 -0.37745 19 3PY -0.14898 -0.17120 0.44685 -0.43624 0.57957 20 3PZ -0.34774 0.20038 0.19808 -0.18774 0.14945 21 3 H 1S -0.04170 -0.02385 -0.27716 0.27288 0.51122 22 2S 0.05689 0.03365 -0.22731 0.29449 0.32265 23 3PX 0.17233 -0.34725 -0.25829 0.25214 0.37903 24 3PY -0.15094 0.17221 -0.44633 0.43577 0.57972 25 3PZ 0.34740 0.20096 0.19808 -0.18774 -0.14997 26 4 H 1S 0.00020 0.04803 -0.27716 0.27288 -0.00076 27 2S 0.00069 -0.06609 -0.22731 0.29449 -0.00053 28 3PX -0.00107 -0.05083 0.51568 -0.50346 0.00093 29 3PY -0.44736 -0.00119 -0.00052 0.00047 -0.07549 30 3PZ 0.00034 -0.40134 0.19808 -0.18774 0.00052 31 5 C 1S 0.00000 0.00000 -0.08239 -0.06413 0.00000 32 2S 0.00000 0.00000 0.71004 0.69276 0.00000 33 2PX -0.00057 0.18281 0.00000 0.00000 0.00159 34 2PY 0.18281 0.00057 0.00000 0.00000 -0.68513 35 2PZ 0.00000 0.00000 -0.27442 -0.45387 0.00000 36 3S 0.00000 0.00000 0.61645 0.33836 0.00000 37 3PX -0.00060 -0.25268 0.00000 0.00000 0.00088 38 3PY -0.25268 0.00060 0.00000 0.00000 -0.45602 39 3PZ 0.00000 0.00000 -0.13765 -0.46476 0.00000 40 4XX -0.00161 -0.41455 0.13475 0.24406 0.00023 41 4YY 0.00161 0.41455 0.13475 0.24406 -0.00023 42 4ZZ 0.00000 0.00000 -0.36907 -0.71554 0.00000 43 4XY 0.47869 -0.00186 0.00000 0.00000 -0.58619 44 4XZ 0.00062 0.45788 0.00000 0.00000 -0.00107 45 4YZ 0.45788 -0.00062 0.00000 0.00000 0.60259 46 6 H 1S 0.04170 -0.02385 -0.27716 -0.27288 -0.51122 47 2S -0.05689 0.03365 -0.22731 -0.29449 -0.32265 48 3PX 0.17233 0.34725 0.25829 0.25214 0.37903 49 3PY 0.15094 0.17221 -0.44633 -0.43577 -0.57972 50 3PZ 0.34740 -0.20096 -0.19808 -0.18774 -0.14997 51 7 H 1S -0.00020 0.04803 -0.27716 -0.27288 0.00076 52 2S -0.00069 -0.06609 -0.22731 -0.29449 0.00053 53 3PX -0.00107 0.05083 -0.51568 -0.50346 0.00093 54 3PY 0.44736 -0.00119 -0.00052 -0.00047 0.07549 55 3PZ 0.00034 0.40134 -0.19808 -0.18774 0.00052 56 8 H 1S -0.04150 -0.02419 -0.27716 -0.27288 0.51046 57 2S 0.05758 0.03244 -0.22731 -0.29449 0.32212 58 3PX -0.17108 0.34921 0.25739 0.25132 -0.37745 59 3PY 0.14898 -0.17120 0.44685 0.43624 -0.57957 60 3PZ -0.34774 -0.20038 -0.19808 -0.18774 0.14945 56 57 58 59 60 (E)--V (E)--V (E)--V (A1)--V (A2)--V Eigenvalues -- 3.41887 3.57710 3.57710 4.33300 4.58764 1 1 C 1S 0.00000 0.00000 0.00000 -0.34746 -0.35221 2 2S 0.00000 0.00000 0.00000 1.91984 1.91251 3 2PX 0.68513 -0.00157 0.68224 0.00000 0.00000 4 2PY -0.00159 -0.68224 -0.00157 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.15755 -0.05713 6 3S 0.00000 0.00000 0.00000 1.31170 2.38152 7 3PX 0.45602 -0.00133 0.43146 0.00000 0.00000 8 3PY -0.00088 -0.43146 -0.00133 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.04174 -0.39351 10 4XX 0.50766 0.00043 0.67760 -1.52161 -1.50152 11 4YY -0.50766 -0.00043 -0.67760 -1.52161 -1.50152 12 4ZZ 0.00000 0.00000 0.00000 -1.17006 -1.47498 13 4XY -0.00026 0.78243 -0.00050 0.00000 0.00000 14 4XZ 0.60259 -0.00117 0.44877 0.00000 0.00000 15 4YZ -0.00107 -0.44877 -0.00117 0.00000 0.00000 16 2 H 1S 0.29559 0.54300 0.31449 0.23485 0.16419 17 2S 0.18659 0.37043 0.21461 -0.30173 -0.28506 18 3PX 0.14297 0.31125 0.22296 0.11453 0.11550 19 3PY -0.37912 -0.58303 -0.31311 -0.19879 -0.20051 20 3PZ -0.08688 -0.29237 -0.16908 -0.04538 -0.08430 21 3 H 1S 0.29428 -0.54385 0.31300 0.23485 0.16419 22 2S 0.18567 -0.37107 0.21350 -0.30173 -0.28506 23 3PX 0.14281 -0.31294 0.22266 0.11490 0.11590 24 3PY 0.37736 -0.58333 0.31107 0.19858 0.20028 25 3PZ -0.08599 0.29261 -0.16866 -0.04538 -0.08430 26 4 H 1S -0.58987 0.00086 -0.62749 0.23485 0.16419 27 2S -0.37226 0.00064 -0.42811 -0.30173 -0.28506 28 3PX 0.79802 -0.00110 0.76337 -0.22943 -0.23140 29 3PY -0.00075 -0.04262 -0.00076 0.00021 0.00023 30 3PZ 0.17287 -0.00025 0.33774 -0.04538 -0.08430 31 5 C 1S 0.00000 0.00000 0.00000 -0.34746 0.35221 32 2S 0.00000 0.00000 0.00000 1.91984 -1.91251 33 2PX -0.68513 0.00157 0.68224 0.00000 0.00000 34 2PY -0.00159 -0.68224 0.00157 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.15755 -0.05713 36 3S 0.00000 0.00000 0.00000 1.31170 -2.38152 37 3PX -0.45602 0.00133 0.43146 0.00000 0.00000 38 3PY -0.00088 -0.43146 0.00133 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.04174 -0.39351 40 4XX 0.50766 0.00043 -0.67760 -1.52161 1.50152 41 4YY -0.50766 -0.00043 0.67760 -1.52161 1.50152 42 4ZZ 0.00000 0.00000 0.00000 -1.17006 1.47498 43 4XY 0.00026 -0.78243 -0.00050 0.00000 0.00000 44 4XZ 0.60259 -0.00117 -0.44877 0.00000 0.00000 45 4YZ 0.00107 0.44877 -0.00117 0.00000 0.00000 46 6 H 1S 0.29428 -0.54385 -0.31300 0.23485 -0.16419 47 2S 0.18567 -0.37107 -0.21350 -0.30173 0.28506 48 3PX -0.14281 0.31294 0.22266 -0.11490 0.11590 49 3PY 0.37736 -0.58333 -0.31107 0.19858 -0.20028 50 3PZ 0.08599 -0.29261 -0.16866 0.04538 -0.08430 51 7 H 1S -0.58987 0.00086 0.62749 0.23485 -0.16419 52 2S -0.37226 0.00064 0.42811 -0.30173 0.28506 53 3PX -0.79802 0.00110 0.76337 0.22943 -0.23140 54 3PY -0.00075 -0.04262 0.00076 0.00021 -0.00023 55 3PZ -0.17287 0.00025 0.33774 0.04538 -0.08430 56 8 H 1S 0.29559 0.54300 -0.31449 0.23485 -0.16419 57 2S 0.18659 0.37043 -0.21461 -0.30173 0.28506 58 3PX -0.14297 -0.31125 0.22296 -0.11453 0.11550 59 3PY -0.37912 -0.58303 0.31311 -0.19879 0.20051 60 3PZ 0.08688 0.29237 -0.16908 0.04538 -0.08430 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05156 2 2S -0.05530 0.30519 3 2PX 0.00000 0.00000 0.40275 4 2PY 0.00000 0.00000 0.00000 0.40275 5 2PZ -0.00186 0.00140 0.00000 0.00000 0.37935 6 3S -0.17012 0.26263 0.00000 0.00000 -0.01498 7 3PX 0.00000 0.00000 0.17185 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.17185 0.00000 9 3PZ 0.00293 -0.00283 0.00000 0.00000 0.17003 10 4XX -0.01416 -0.00787 0.01515 -0.00004 0.00888 11 4YY -0.01416 -0.00787 -0.01515 0.00004 0.00888 12 4ZZ -0.01462 -0.00830 0.00000 0.00000 -0.01633 13 4XY 0.00000 0.00000 -0.00005 -0.01749 0.00000 14 4XZ 0.00000 0.00000 0.01239 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01239 0.00000 16 2 H 1S -0.05687 0.10917 -0.12610 0.21889 0.08536 17 2S -0.01214 0.03385 -0.11287 0.19592 0.07819 18 3PX -0.00268 0.00482 0.00473 0.00544 0.00235 19 3PY 0.00466 -0.00837 0.00544 -0.00158 -0.00407 20 3PZ 0.00182 -0.00351 0.00227 -0.00394 0.00566 21 3 H 1S -0.05687 0.10917 -0.12651 -0.21865 0.08536 22 2S -0.01214 0.03385 -0.11324 -0.19571 0.07819 23 3PX -0.00269 0.00484 0.00471 -0.00545 0.00235 24 3PY -0.00465 0.00836 -0.00545 -0.00156 0.00407 25 3PZ 0.00182 -0.00351 0.00228 0.00394 0.00566 26 4 H 1S -0.05687 0.10917 0.25261 -0.00024 0.08536 27 2S -0.01214 0.03385 0.22611 -0.00021 0.07819 28 3PX 0.00537 -0.00966 -0.00471 0.00001 -0.00470 29 3PY -0.00001 0.00001 0.00001 0.00787 0.00000 30 3PZ 0.00182 -0.00351 -0.00455 0.00000 0.00566 31 5 C 1S 0.00970 -0.01690 0.00000 0.00000 0.06337 32 2S -0.01690 0.02545 0.00000 0.00000 -0.12802 33 2PX 0.00000 0.00000 -0.00012 -0.00001 0.00000 34 2PY 0.00000 0.00000 0.00001 -0.00012 0.00000 35 2PZ -0.06337 0.12802 0.00000 0.00000 -0.31837 36 3S 0.00415 0.00444 0.00000 0.00000 -0.13767 37 3PX 0.00000 0.00000 -0.00204 -0.00002 0.00000 38 3PY 0.00000 0.00000 0.00002 -0.00204 0.00000 39 3PZ -0.01447 0.03924 0.00000 0.00000 -0.15303 40 4XX 0.00223 -0.00494 0.00262 0.00000 0.00985 41 4YY 0.00223 -0.00494 -0.00262 0.00000 0.00985 42 4ZZ -0.00670 0.01171 0.00000 0.00000 -0.00732 43 4XY 0.00000 0.00000 0.00000 -0.00302 0.00000 44 4XZ 0.00000 0.00000 0.01186 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.01186 0.00000 46 6 H 1S 0.00735 -0.01838 -0.01191 0.02057 0.02526 47 2S 0.00961 -0.02028 -0.02370 0.04097 0.05281 48 3PX -0.00011 0.00027 -0.00024 -0.00012 0.00006 49 3PY 0.00020 -0.00046 -0.00012 -0.00011 -0.00010 50 3PZ -0.00083 0.00178 0.00073 -0.00125 -0.00648 51 7 H 1S 0.00735 -0.01838 0.02377 0.00003 0.02526 52 2S 0.00961 -0.02028 0.04733 0.00004 0.05281 53 3PX 0.00023 -0.00054 -0.00004 0.00000 -0.00012 54 3PY 0.00000 0.00000 0.00000 -0.00031 0.00000 55 3PZ -0.00083 0.00178 -0.00145 0.00000 -0.00648 56 8 H 1S 0.00735 -0.01838 -0.01186 -0.02060 0.02526 57 2S 0.00961 -0.02028 -0.02363 -0.04101 0.05281 58 3PX -0.00011 0.00027 -0.00024 0.00012 0.00006 59 3PY -0.00020 0.00047 0.00012 -0.00011 0.00010 60 3PZ -0.00083 0.00178 0.00072 0.00125 -0.00648 6 7 8 9 10 6 3S 0.23640 7 3PX 0.00000 0.07333 8 3PY 0.00000 0.00000 0.07333 9 3PZ -0.01167 0.00000 0.00000 0.07763 10 4XX -0.00609 0.00648 -0.00002 0.00395 0.00113 11 4YY -0.00609 -0.00648 0.00002 0.00395 -0.00005 12 4ZZ -0.00613 0.00000 0.00000 -0.00675 -0.00008 13 4XY 0.00000 -0.00002 -0.00748 0.00000 0.00000 14 4XZ 0.00000 0.00535 0.00000 0.00000 0.00054 15 4YZ 0.00000 0.00000 0.00535 0.00000 0.00000 16 2 H 1S 0.09245 -0.05386 0.09350 0.03704 -0.00539 17 2S 0.02584 -0.04828 0.08380 0.03489 -0.00343 18 3PX 0.00415 0.00202 0.00232 0.00100 0.00012 19 3PY -0.00720 0.00232 -0.00067 -0.00174 0.00030 20 3PZ -0.00337 0.00097 -0.00168 0.00261 0.00029 21 3 H 1S 0.09245 -0.05404 -0.09339 0.03704 -0.00536 22 2S 0.02584 -0.04843 -0.08371 0.03489 -0.00340 23 3PX 0.00416 0.00201 -0.00233 0.00100 0.00012 24 3PY 0.00720 -0.00233 -0.00066 0.00174 -0.00030 25 3PZ -0.00337 0.00097 0.00167 0.00261 0.00029 26 4 H 1S 0.09245 0.10790 -0.00010 0.03704 0.00911 27 2S 0.02584 0.09671 -0.00009 0.03489 0.00980 28 3PX -0.00831 -0.00201 0.00001 -0.00201 -0.00006 29 3PY 0.00001 0.00001 0.00336 0.00000 0.00000 30 3PZ -0.00337 -0.00194 0.00000 0.00261 0.00005 31 5 C 1S 0.00415 0.00000 0.00000 0.01447 0.00223 32 2S 0.00444 0.00000 0.00000 -0.03924 -0.00494 33 2PX 0.00000 -0.00204 -0.00002 0.00000 -0.00262 34 2PY 0.00000 0.00002 -0.00204 0.00000 0.00000 35 2PZ 0.13767 0.00000 0.00000 -0.15303 -0.00985 36 3S -0.01136 0.00000 0.00000 -0.04572 -0.00453 37 3PX 0.00000 -0.00172 -0.00002 0.00000 -0.00119 38 3PY 0.00000 0.00002 -0.00172 0.00000 0.00000 39 3PZ 0.04572 0.00000 0.00000 -0.07287 -0.00428 40 4XX -0.00453 0.00119 0.00000 0.00428 0.00057 41 4YY -0.00453 -0.00119 0.00000 0.00428 0.00017 42 4ZZ 0.01161 0.00000 0.00000 -0.00418 -0.00038 43 4XY 0.00000 0.00000 -0.00137 0.00000 0.00000 44 4XZ 0.00000 0.00512 0.00000 0.00000 0.00053 45 4YZ 0.00000 0.00000 0.00512 0.00000 0.00000 46 6 H 1S -0.02847 -0.00571 0.00985 0.02029 -0.00086 47 2S -0.02509 -0.01068 0.01844 0.02780 -0.00019 48 3PX 0.00069 -0.00013 -0.00008 -0.00033 -0.00002 49 3PY -0.00120 -0.00008 -0.00004 0.00058 -0.00008 50 3PZ 0.00173 0.00030 -0.00052 -0.00284 -0.00019 51 7 H 1S -0.02847 0.01139 0.00002 0.02029 0.00294 52 2S -0.02509 0.02131 0.00003 0.02780 0.00468 53 3PX -0.00139 0.00001 0.00000 0.00067 -0.00001 54 3PY 0.00000 0.00000 -0.00017 0.00000 0.00000 55 3PZ 0.00173 -0.00060 0.00000 -0.00284 -0.00023 56 8 H 1S -0.02847 -0.00567 -0.00987 0.02029 -0.00085 57 2S -0.02509 -0.01063 -0.01847 0.02780 -0.00018 58 3PX 0.00069 -0.00013 0.00008 -0.00033 -0.00002 59 3PY 0.00120 0.00008 -0.00004 -0.00058 0.00008 60 3PZ 0.00173 0.00030 0.00052 -0.00284 -0.00019 11 12 13 14 15 11 4YY 0.00113 12 4ZZ -0.00008 0.00124 13 4XY 0.00000 0.00000 0.00078 14 4XZ -0.00054 0.00000 0.00000 0.00073 15 4YZ 0.00000 0.00000 -0.00063 0.00000 0.00073 16 2 H 1S 0.00430 -0.00630 -0.00965 -0.00423 0.00734 17 2S 0.00541 -0.00414 -0.00880 -0.00417 0.00723 18 3PX -0.00024 -0.00021 -0.00024 0.00015 0.00017 19 3PY -0.00011 0.00037 0.00007 0.00017 -0.00005 20 3PZ 0.00013 -0.00015 0.00016 0.00005 -0.00008 21 3 H 1S 0.00427 -0.00630 0.00967 -0.00424 -0.00733 22 2S 0.00538 -0.00414 0.00882 -0.00418 -0.00723 23 3PX -0.00024 -0.00021 0.00024 0.00015 -0.00017 24 3PY 0.00011 -0.00037 0.00007 -0.00017 -0.00004 25 3PZ 0.00013 -0.00015 -0.00016 0.00005 0.00008 26 4 H 1S -0.01020 -0.00630 -0.00002 0.00847 -0.00001 27 2S -0.00782 -0.00414 -0.00002 0.00835 -0.00001 28 3PX 0.00029 0.00043 0.00000 -0.00014 0.00000 29 3PY 0.00000 0.00000 -0.00034 0.00000 0.00025 30 3PZ 0.00037 -0.00015 0.00000 -0.00010 0.00000 31 5 C 1S 0.00223 -0.00670 0.00000 0.00000 0.00000 32 2S -0.00494 0.01171 0.00000 0.00000 0.00000 33 2PX 0.00262 0.00000 0.00000 -0.01186 0.00000 34 2PY 0.00000 0.00000 0.00302 0.00000 -0.01186 35 2PZ -0.00985 0.00732 0.00000 0.00000 0.00000 36 3S -0.00453 0.01161 0.00000 0.00000 0.00000 37 3PX 0.00119 0.00000 0.00000 -0.00512 0.00000 38 3PY 0.00000 0.00000 0.00137 0.00000 -0.00512 39 3PZ -0.00428 0.00418 0.00000 0.00000 0.00000 40 4XX 0.00017 -0.00038 0.00000 0.00053 0.00000 41 4YY 0.00057 -0.00038 0.00000 -0.00053 0.00000 42 4ZZ -0.00038 -0.00025 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00026 0.00000 -0.00061 44 4XZ -0.00053 0.00000 0.00000 0.00073 0.00000 45 4YZ 0.00000 0.00000 -0.00061 0.00000 0.00073 46 6 H 1S 0.00168 0.00258 -0.00253 -0.00409 0.00707 47 2S 0.00307 -0.00034 -0.00324 -0.00406 0.00702 48 3PX 0.00006 -0.00014 0.00005 -0.00015 -0.00016 49 3PY 0.00000 0.00024 -0.00001 -0.00016 0.00004 50 3PZ -0.00021 0.00027 0.00002 -0.00004 0.00008 51 7 H 1S -0.00213 0.00258 -0.00001 0.00816 0.00001 52 2S -0.00181 -0.00034 -0.00001 0.00811 0.00001 53 3PX -0.00007 0.00028 0.00000 0.00014 0.00000 54 3PY 0.00000 0.00000 0.00007 0.00000 -0.00024 55 3PZ -0.00018 0.00027 0.00000 0.00009 0.00000 56 8 H 1S 0.00167 0.00258 0.00253 -0.00408 -0.00707 57 2S 0.00305 -0.00034 0.00325 -0.00405 -0.00703 58 3PX 0.00006 -0.00014 -0.00005 -0.00015 0.00016 59 3PY 0.00000 -0.00024 -0.00001 0.00016 0.00004 60 3PZ -0.00021 0.00027 -0.00003 -0.00004 -0.00008 16 17 18 19 20 16 2 H 1S 0.21854 17 2S 0.17428 0.15235 18 3PX 0.00375 0.00234 0.00022 19 3PY -0.00651 -0.00406 -0.00012 0.00036 20 3PZ -0.00277 -0.00160 -0.00005 0.00008 0.00018 21 3 H 1S -0.02121 -0.04262 -0.00218 -0.00482 0.00138 22 2S -0.04262 -0.04638 -0.00298 -0.00255 0.00197 23 3PX -0.00217 -0.00298 0.00007 -0.00008 0.00006 24 3PY 0.00482 0.00256 0.00007 -0.00034 -0.00005 25 3PZ 0.00138 0.00197 0.00006 0.00005 0.00010 26 4 H 1S -0.02121 -0.04262 0.00526 -0.00053 0.00138 27 2S -0.04262 -0.04638 0.00370 0.00130 0.00197 28 3PX -0.00308 -0.00072 -0.00024 0.00026 0.00002 29 3PY 0.00429 0.00386 0.00011 -0.00003 -0.00008 30 3PZ 0.00138 0.00197 -0.00007 -0.00002 0.00010 31 5 C 1S 0.00735 0.00961 0.00011 -0.00020 0.00083 32 2S -0.01838 -0.02028 -0.00027 0.00047 -0.00178 33 2PX 0.01186 0.02363 -0.00024 -0.00012 0.00072 34 2PY -0.02060 -0.04101 -0.00012 -0.00011 -0.00125 35 2PZ -0.02526 -0.05281 0.00006 -0.00010 -0.00648 36 3S -0.02847 -0.02509 -0.00069 0.00120 -0.00173 37 3PX 0.00567 0.01063 -0.00013 -0.00008 0.00030 38 3PY -0.00987 -0.01847 -0.00008 -0.00004 -0.00052 39 3PZ -0.02029 -0.02780 -0.00033 0.00058 -0.00284 40 4XX -0.00085 -0.00018 0.00002 0.00008 0.00019 41 4YY 0.00167 0.00305 -0.00006 0.00000 0.00021 42 4ZZ 0.00258 -0.00034 0.00014 -0.00024 -0.00027 43 4XY -0.00253 -0.00325 -0.00005 0.00001 -0.00003 44 4XZ -0.00408 -0.00405 0.00015 0.00016 0.00004 45 4YZ 0.00707 0.00703 0.00016 -0.00004 -0.00008 46 6 H 1S 0.02924 0.04766 0.00003 -0.00006 0.00144 47 2S 0.04766 0.06239 0.00028 -0.00049 0.00140 48 3PX -0.00004 -0.00029 -0.00001 -0.00001 -0.00002 49 3PY 0.00006 0.00049 -0.00001 0.00001 0.00003 50 3PZ -0.00144 -0.00140 -0.00002 0.00003 -0.00008 51 7 H 1S -0.01537 -0.01676 0.00034 0.00055 0.00048 52 2S -0.01676 -0.01719 0.00071 0.00067 0.00098 53 3PX -0.00031 -0.00022 0.00000 0.00001 0.00001 54 3PY -0.00057 -0.00095 -0.00001 0.00000 -0.00002 55 3PZ -0.00048 -0.00098 -0.00003 0.00000 -0.00013 56 8 H 1S -0.01546 -0.01689 -0.00065 -0.00002 0.00048 57 2S -0.01689 -0.01734 -0.00094 -0.00028 0.00098 58 3PX 0.00065 0.00094 0.00000 -0.00001 0.00001 59 3PY -0.00002 -0.00028 0.00001 0.00000 -0.00002 60 3PZ -0.00048 -0.00098 0.00001 0.00002 -0.00013 21 22 23 24 25 21 3 H 1S 0.21854 22 2S 0.17428 0.15235 23 3PX 0.00377 0.00235 0.00022 24 3PY 0.00651 0.00405 0.00012 0.00036 25 3PZ -0.00277 -0.00160 -0.00005 -0.00008 0.00018 26 4 H 1S -0.02121 -0.04262 0.00526 0.00052 0.00138 27 2S -0.04262 -0.04638 0.00370 -0.00131 0.00197 28 3PX -0.00309 -0.00072 -0.00024 -0.00026 0.00002 29 3PY -0.00429 -0.00386 -0.00011 -0.00003 0.00008 30 3PZ 0.00138 0.00197 -0.00007 0.00002 0.00010 31 5 C 1S 0.00735 0.00961 0.00011 0.00020 0.00083 32 2S -0.01838 -0.02028 -0.00027 -0.00046 -0.00178 33 2PX 0.01191 0.02370 -0.00024 0.00012 0.00073 34 2PY 0.02057 0.04097 0.00012 -0.00011 0.00125 35 2PZ -0.02526 -0.05281 0.00006 0.00010 -0.00648 36 3S -0.02847 -0.02509 -0.00069 -0.00120 -0.00173 37 3PX 0.00571 0.01068 -0.00013 0.00008 0.00030 38 3PY 0.00985 0.01844 0.00008 -0.00004 0.00052 39 3PZ -0.02029 -0.02780 -0.00033 -0.00058 -0.00284 40 4XX -0.00086 -0.00019 0.00002 -0.00008 0.00019 41 4YY 0.00168 0.00307 -0.00006 0.00000 0.00021 42 4ZZ 0.00258 -0.00034 0.00014 0.00024 -0.00027 43 4XY 0.00253 0.00324 0.00005 0.00001 0.00002 44 4XZ -0.00409 -0.00406 0.00015 -0.00016 0.00004 45 4YZ -0.00707 -0.00702 -0.00016 -0.00004 0.00008 46 6 H 1S -0.01537 -0.01676 -0.00065 0.00002 0.00048 47 2S -0.01676 -0.01719 -0.00094 0.00028 0.00098 48 3PX 0.00065 0.00094 0.00000 0.00001 0.00001 49 3PY 0.00002 0.00028 -0.00001 0.00000 0.00002 50 3PZ -0.00048 -0.00098 0.00001 -0.00002 -0.00013 51 7 H 1S -0.01546 -0.01689 0.00034 -0.00055 0.00048 52 2S -0.01689 -0.01734 0.00071 -0.00067 0.00098 53 3PX -0.00031 -0.00023 0.00000 -0.00001 0.00001 54 3PY 0.00057 0.00095 0.00001 0.00000 0.00002 55 3PZ -0.00048 -0.00098 -0.00002 0.00000 -0.00013 56 8 H 1S 0.02924 0.04766 0.00004 0.00006 0.00144 57 2S 0.04766 0.06239 0.00029 0.00049 0.00140 58 3PX -0.00003 -0.00028 -0.00001 0.00001 -0.00002 59 3PY -0.00006 -0.00049 0.00001 0.00001 -0.00003 60 3PZ -0.00144 -0.00140 -0.00002 -0.00003 -0.00008 26 27 28 29 30 26 4 H 1S 0.21854 27 2S 0.17428 0.15235 28 3PX -0.00752 -0.00468 0.00042 29 3PY 0.00001 0.00000 0.00000 0.00015 30 3PZ -0.00277 -0.00160 0.00010 0.00000 0.00018 31 5 C 1S 0.00735 0.00961 -0.00023 0.00000 0.00083 32 2S -0.01838 -0.02028 0.00054 0.00000 -0.00178 33 2PX -0.02377 -0.04733 -0.00004 0.00000 -0.00145 34 2PY 0.00003 0.00004 0.00000 -0.00031 0.00000 35 2PZ -0.02526 -0.05281 -0.00012 0.00000 -0.00648 36 3S -0.02847 -0.02509 0.00139 0.00000 -0.00173 37 3PX -0.01139 -0.02131 0.00001 0.00000 -0.00060 38 3PY 0.00002 0.00003 0.00000 -0.00017 0.00000 39 3PZ -0.02029 -0.02780 0.00067 0.00000 -0.00284 40 4XX 0.00294 0.00468 0.00001 0.00000 0.00023 41 4YY -0.00213 -0.00181 0.00007 0.00000 0.00018 42 4ZZ 0.00258 -0.00034 -0.00028 0.00000 -0.00027 43 4XY 0.00001 0.00001 0.00000 -0.00007 0.00000 44 4XZ 0.00816 0.00811 -0.00014 0.00000 -0.00009 45 4YZ -0.00001 -0.00001 0.00000 0.00024 0.00000 46 6 H 1S -0.01546 -0.01689 0.00031 0.00057 0.00048 47 2S -0.01689 -0.01734 0.00023 0.00095 0.00098 48 3PX -0.00034 -0.00071 0.00000 -0.00001 -0.00002 49 3PY -0.00055 -0.00067 0.00001 0.00000 0.00000 50 3PZ -0.00048 -0.00098 0.00001 -0.00002 -0.00013 51 7 H 1S 0.02924 0.04766 -0.00007 0.00000 0.00144 52 2S 0.04766 0.06239 -0.00057 0.00000 0.00140 53 3PX 0.00007 0.00057 0.00001 0.00000 0.00004 54 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 55 3PZ -0.00144 -0.00140 0.00004 0.00000 -0.00008 56 8 H 1S -0.01537 -0.01676 0.00031 -0.00057 0.00048 57 2S -0.01676 -0.01719 0.00022 -0.00095 0.00098 58 3PX -0.00034 -0.00071 0.00000 0.00001 -0.00003 59 3PY 0.00055 0.00067 -0.00001 0.00000 0.00000 60 3PZ -0.00048 -0.00098 0.00001 0.00002 -0.00013 31 32 33 34 35 31 5 C 1S 2.05156 32 2S -0.05530 0.30519 33 2PX 0.00000 0.00000 0.40275 34 2PY 0.00000 0.00000 0.00000 0.40275 35 2PZ 0.00186 -0.00140 0.00000 0.00000 0.37935 36 3S -0.17012 0.26263 0.00000 0.00000 0.01498 37 3PX 0.00000 0.00000 0.17185 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.17185 0.00000 39 3PZ -0.00293 0.00283 0.00000 0.00000 0.17003 40 4XX -0.01416 -0.00787 -0.01515 -0.00004 -0.00888 41 4YY -0.01416 -0.00787 0.01515 0.00004 -0.00888 42 4ZZ -0.01462 -0.00830 0.00000 0.00000 0.01633 43 4XY 0.00000 0.00000 -0.00005 0.01749 0.00000 44 4XZ 0.00000 0.00000 -0.01239 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01239 0.00000 46 6 H 1S -0.05687 0.10917 0.12651 -0.21865 -0.08536 47 2S -0.01214 0.03385 0.11324 -0.19571 -0.07819 48 3PX 0.00269 -0.00484 0.00471 0.00545 0.00235 49 3PY -0.00465 0.00836 0.00545 -0.00156 -0.00407 50 3PZ -0.00182 0.00351 0.00228 -0.00394 0.00566 51 7 H 1S -0.05687 0.10917 -0.25261 -0.00024 -0.08536 52 2S -0.01214 0.03385 -0.22611 -0.00021 -0.07819 53 3PX -0.00537 0.00966 -0.00471 -0.00001 -0.00470 54 3PY -0.00001 0.00001 -0.00001 0.00787 0.00000 55 3PZ -0.00182 0.00351 -0.00455 0.00000 0.00566 56 8 H 1S -0.05687 0.10917 0.12610 0.21889 -0.08536 57 2S -0.01214 0.03385 0.11287 0.19592 -0.07819 58 3PX 0.00268 -0.00482 0.00473 -0.00544 0.00235 59 3PY 0.00466 -0.00837 -0.00544 -0.00158 0.00407 60 3PZ -0.00182 0.00351 0.00227 0.00394 0.00566 36 37 38 39 40 36 3S 0.23640 37 3PX 0.00000 0.07333 38 3PY 0.00000 0.00000 0.07333 39 3PZ 0.01167 0.00000 0.00000 0.07763 40 4XX -0.00609 -0.00648 -0.00002 -0.00395 0.00113 41 4YY -0.00609 0.00648 0.00002 -0.00395 -0.00005 42 4ZZ -0.00613 0.00000 0.00000 0.00675 -0.00008 43 4XY 0.00000 -0.00002 0.00748 0.00000 0.00000 44 4XZ 0.00000 -0.00535 0.00000 0.00000 0.00054 45 4YZ 0.00000 0.00000 -0.00535 0.00000 0.00000 46 6 H 1S 0.09245 0.05404 -0.09339 -0.03704 -0.00536 47 2S 0.02584 0.04843 -0.08371 -0.03489 -0.00340 48 3PX -0.00416 0.00201 0.00233 0.00100 -0.00012 49 3PY 0.00720 0.00233 -0.00066 -0.00174 -0.00030 50 3PZ 0.00337 0.00097 -0.00167 0.00261 -0.00029 51 7 H 1S 0.09245 -0.10790 -0.00010 -0.03704 0.00911 52 2S 0.02584 -0.09671 -0.00009 -0.03489 0.00980 53 3PX 0.00831 -0.00201 -0.00001 -0.00201 0.00006 54 3PY 0.00001 -0.00001 0.00336 0.00000 0.00000 55 3PZ 0.00337 -0.00194 0.00000 0.00261 -0.00005 56 8 H 1S 0.09245 0.05386 0.09350 -0.03704 -0.00539 57 2S 0.02584 0.04828 0.08380 -0.03489 -0.00343 58 3PX -0.00415 0.00202 -0.00232 0.00100 -0.00012 59 3PY -0.00720 -0.00232 -0.00067 0.00174 0.00030 60 3PZ 0.00337 0.00097 0.00168 0.00261 -0.00029 41 42 43 44 45 41 4YY 0.00113 42 4ZZ -0.00008 0.00124 43 4XY 0.00000 0.00000 0.00078 44 4XZ -0.00054 0.00000 0.00000 0.00073 45 4YZ 0.00000 0.00000 -0.00063 0.00000 0.00073 46 6 H 1S 0.00427 -0.00630 -0.00967 -0.00424 0.00733 47 2S 0.00538 -0.00414 -0.00882 -0.00418 0.00723 48 3PX 0.00024 0.00021 0.00024 -0.00015 -0.00017 49 3PY 0.00011 -0.00037 -0.00007 -0.00017 0.00004 50 3PZ -0.00013 0.00015 -0.00016 -0.00005 0.00008 51 7 H 1S -0.01020 -0.00630 0.00002 0.00847 0.00001 52 2S -0.00782 -0.00414 0.00002 0.00835 0.00001 53 3PX -0.00029 -0.00043 0.00000 0.00014 0.00000 54 3PY 0.00000 0.00000 0.00034 0.00000 -0.00025 55 3PZ -0.00037 0.00015 0.00000 0.00010 0.00000 56 8 H 1S 0.00430 -0.00630 0.00965 -0.00423 -0.00734 57 2S 0.00541 -0.00414 0.00880 -0.00417 -0.00723 58 3PX 0.00024 0.00021 -0.00024 -0.00015 0.00017 59 3PY -0.00011 0.00037 -0.00007 0.00017 0.00005 60 3PZ -0.00013 0.00015 0.00016 -0.00005 -0.00008 46 47 48 49 50 46 6 H 1S 0.21854 47 2S 0.17428 0.15235 48 3PX -0.00377 -0.00235 0.00022 49 3PY 0.00651 0.00405 -0.00012 0.00036 50 3PZ 0.00277 0.00160 -0.00005 0.00008 0.00018 51 7 H 1S -0.02121 -0.04262 -0.00526 0.00052 -0.00138 52 2S -0.04262 -0.04638 -0.00370 -0.00131 -0.00197 53 3PX 0.00309 0.00072 -0.00024 0.00026 0.00002 54 3PY -0.00429 -0.00386 0.00011 -0.00003 -0.00008 55 3PZ -0.00138 -0.00197 -0.00007 -0.00002 0.00010 56 8 H 1S -0.02121 -0.04262 0.00217 0.00482 -0.00138 57 2S -0.04262 -0.04638 0.00298 0.00256 -0.00197 58 3PX 0.00218 0.00298 0.00007 -0.00007 0.00006 59 3PY -0.00482 -0.00255 0.00008 -0.00034 -0.00005 60 3PZ -0.00138 -0.00197 0.00006 0.00005 0.00010 51 52 53 54 55 51 7 H 1S 0.21854 52 2S 0.17428 0.15235 53 3PX 0.00752 0.00468 0.00042 54 3PY 0.00001 0.00000 0.00000 0.00015 55 3PZ 0.00277 0.00160 0.00010 0.00000 0.00018 56 8 H 1S -0.02121 -0.04262 0.00308 0.00429 -0.00138 57 2S -0.04262 -0.04638 0.00072 0.00386 -0.00197 58 3PX -0.00526 -0.00370 -0.00024 -0.00011 -0.00007 59 3PY -0.00053 0.00130 -0.00026 -0.00003 0.00002 60 3PZ -0.00138 -0.00197 0.00002 0.00008 0.00010 56 57 58 59 60 56 8 H 1S 0.21854 57 2S 0.17428 0.15235 58 3PX -0.00375 -0.00234 0.00022 59 3PY -0.00651 -0.00406 0.00012 0.00036 60 3PZ 0.00277 0.00160 -0.00005 -0.00008 0.00018 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05156 2 2S -0.01211 0.30519 3 2PX 0.00000 0.00000 0.40275 4 2PY 0.00000 0.00000 0.00000 0.40275 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.37935 6 3S -0.03135 0.21333 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09791 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09791 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09687 10 4XX -0.00112 -0.00559 0.00000 0.00000 0.00000 11 4YY -0.00112 -0.00559 0.00000 0.00000 0.00000 12 4ZZ -0.00116 -0.00590 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 H 1S -0.00203 0.03127 0.02267 0.06832 0.01087 17 2S -0.00115 0.01642 0.01413 0.04258 0.00693 18 3PX -0.00007 0.00069 0.00021 0.00111 0.00019 19 3PY -0.00020 0.00207 0.00111 0.00030 0.00059 20 3PZ -0.00003 0.00035 0.00019 0.00057 0.00058 21 3 H 1S -0.00203 0.03127 0.02282 0.06817 0.01087 22 2S -0.00115 0.01642 0.01423 0.04249 0.00693 23 3PX -0.00007 0.00069 0.00021 0.00111 0.00020 24 3PY -0.00020 0.00206 0.00111 0.00030 0.00059 25 3PZ -0.00003 0.00035 0.00019 0.00057 0.00058 26 4 H 1S -0.00203 0.03127 0.09099 0.00000 0.01087 27 2S -0.00115 0.01642 0.05672 0.00000 0.00693 28 3PX -0.00026 0.00275 0.00146 0.00000 0.00078 29 3PY 0.00000 0.00000 0.00000 0.00127 0.00000 30 3PZ -0.00003 0.00035 0.00076 0.00000 0.00058 31 5 C 1S 0.00000 -0.00013 0.00000 0.00000 -0.00117 32 2S -0.00013 0.00309 0.00000 0.00000 0.02385 33 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 35 2PZ -0.00117 0.02385 0.00000 0.00000 0.08069 36 3S 0.00019 0.00124 0.00000 0.00000 0.03068 37 3PX 0.00000 0.00000 -0.00038 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00038 0.00000 39 3PZ -0.00155 0.01962 0.00000 0.00000 0.03507 40 4XX 0.00000 -0.00024 0.00000 0.00000 -0.00083 41 4YY 0.00000 -0.00024 0.00000 0.00000 -0.00083 42 4ZZ -0.00012 0.00260 0.00000 0.00000 0.00230 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00124 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00124 0.00000 46 6 H 1S 0.00000 -0.00013 -0.00004 -0.00013 -0.00035 47 2S 0.00013 -0.00216 -0.00062 -0.00185 -0.00517 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 0.00009 51 7 H 1S 0.00000 -0.00013 -0.00018 0.00000 -0.00035 52 2S 0.00013 -0.00216 -0.00246 0.00000 -0.00517 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 0.00009 56 8 H 1S 0.00000 -0.00013 -0.00004 -0.00013 -0.00035 57 2S 0.00013 -0.00216 -0.00061 -0.00185 -0.00517 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 0.00001 0.00009 6 7 8 9 10 6 3S 0.23640 7 3PX 0.00000 0.07333 8 3PY 0.00000 0.00000 0.07333 9 3PZ 0.00000 0.00000 0.00000 0.07763 10 4XX -0.00384 0.00000 0.00000 0.00000 0.00113 11 4YY -0.00384 0.00000 0.00000 0.00000 -0.00002 12 4ZZ -0.00386 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 H 1S 0.03560 0.01309 0.03944 0.00637 -0.00108 17 2S 0.01844 0.01316 0.03966 0.00674 -0.00129 18 3PX 0.00034 0.00031 0.00022 0.00004 0.00000 19 3PY 0.00102 0.00022 -0.00003 0.00012 -0.00007 20 3PZ 0.00020 0.00004 0.00011 0.00047 -0.00003 21 3 H 1S 0.03560 0.01318 0.03935 0.00637 -0.00108 22 2S 0.01844 0.01325 0.03957 0.00674 -0.00128 23 3PX 0.00034 0.00031 0.00022 0.00004 0.00000 24 3PY 0.00102 0.00022 -0.00003 0.00012 -0.00007 25 3PZ 0.00020 0.00004 0.00011 0.00047 -0.00003 26 4 H 1S 0.03560 0.05253 0.00000 0.00637 0.00395 27 2S 0.01844 0.05282 0.00000 0.00674 0.00421 28 3PX 0.00136 0.00003 0.00000 0.00016 0.00002 29 3PY 0.00000 0.00000 0.00070 0.00000 0.00000 30 3PZ 0.00020 0.00015 0.00000 0.00047 -0.00001 31 5 C 1S 0.00019 0.00000 0.00000 -0.00155 0.00000 32 2S 0.00124 0.00000 0.00000 0.01962 -0.00024 33 2PX 0.00000 -0.00038 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.00038 0.00000 0.00000 35 2PZ 0.03068 0.00000 0.00000 0.03507 -0.00083 36 3S -0.00556 0.00000 0.00000 0.02675 -0.00088 37 3PX 0.00000 -0.00084 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00084 0.00000 0.00000 39 3PZ 0.02675 0.00000 0.00000 0.01530 -0.00163 40 4XX -0.00088 0.00000 0.00000 -0.00163 0.00002 41 4YY -0.00088 0.00000 0.00000 -0.00163 0.00000 42 4ZZ 0.00337 0.00000 0.00000 0.00172 -0.00003 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00071 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00071 0.00000 0.00000 46 6 H 1S -0.00204 -0.00026 -0.00077 -0.00343 0.00000 47 2S -0.00645 -0.00105 -0.00314 -0.01027 -0.00001 48 3PX -0.00001 0.00000 0.00000 -0.00001 0.00000 49 3PY -0.00003 0.00000 0.00000 -0.00003 0.00000 50 3PZ 0.00009 0.00001 0.00003 0.00027 0.00000 51 7 H 1S -0.00204 -0.00102 0.00000 -0.00343 0.00001 52 2S -0.00645 -0.00419 0.00000 -0.01027 0.00038 53 3PX -0.00004 0.00000 0.00000 -0.00005 0.00000 54 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 55 3PZ 0.00009 0.00004 0.00000 0.00027 0.00000 56 8 H 1S -0.00204 -0.00025 -0.00077 -0.00343 0.00000 57 2S -0.00645 -0.00104 -0.00315 -0.01027 -0.00001 58 3PX -0.00001 0.00000 0.00000 -0.00001 0.00000 59 3PY -0.00003 0.00000 0.00000 -0.00003 0.00000 60 3PZ 0.00009 0.00001 0.00003 0.00027 0.00000 11 12 13 14 15 11 4YY 0.00113 12 4ZZ -0.00003 0.00124 13 4XY 0.00000 0.00000 0.00078 14 4XZ 0.00000 0.00000 0.00000 0.00073 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00073 16 2 H 1S 0.00153 -0.00103 0.00223 0.00040 0.00120 17 2S 0.00223 -0.00152 0.00047 0.00009 0.00027 18 3PX -0.00006 -0.00002 -0.00001 0.00000 0.00003 19 3PY 0.00002 -0.00006 0.00001 0.00003 0.00001 20 3PZ -0.00003 -0.00001 0.00002 0.00000 -0.00001 21 3 H 1S 0.00152 -0.00103 0.00224 0.00040 0.00120 22 2S 0.00221 -0.00152 0.00047 0.00009 0.00027 23 3PX -0.00006 -0.00002 -0.00001 0.00000 0.00003 24 3PY 0.00002 -0.00006 0.00001 0.00003 0.00001 25 3PZ -0.00003 -0.00001 0.00002 0.00000 -0.00001 26 4 H 1S -0.00127 -0.00103 0.00000 0.00160 0.00000 27 2S -0.00281 -0.00152 0.00000 0.00036 0.00000 28 3PX -0.00004 -0.00008 0.00000 0.00003 0.00000 29 3PY 0.00000 0.00000 -0.00010 0.00000 0.00003 30 3PZ -0.00002 -0.00001 0.00000 -0.00002 0.00000 31 5 C 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 32 2S -0.00024 0.00260 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00124 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00124 35 2PZ -0.00083 0.00230 0.00000 0.00000 0.00000 36 3S -0.00088 0.00337 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00071 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00071 39 3PZ -0.00163 0.00172 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 41 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 42 4ZZ -0.00003 -0.00010 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00014 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00014 46 6 H 1S 0.00001 0.00003 0.00001 0.00002 0.00006 47 2S 0.00024 -0.00004 0.00003 0.00009 0.00026 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 0.00008 0.00000 52 2S -0.00012 -0.00004 0.00000 0.00035 0.00000 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 0.00001 0.00003 0.00001 0.00002 0.00006 57 2S 0.00024 -0.00004 0.00003 0.00009 0.00027 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 H 1S 0.21854 17 2S 0.11473 0.15235 18 3PX 0.00000 0.00000 0.00022 19 3PY 0.00000 0.00000 0.00000 0.00036 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00018 21 3 H 1S -0.00045 -0.00671 0.00000 0.00012 0.00000 22 2S -0.00671 -0.01925 0.00000 0.00027 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00012 0.00027 0.00000 0.00001 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00045 -0.00671 0.00011 0.00001 0.00000 27 2S -0.00671 -0.01925 0.00033 -0.00007 0.00000 28 3PX 0.00006 0.00006 0.00000 0.00000 0.00000 29 3PY 0.00005 0.00020 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00013 0.00000 0.00000 0.00000 32 2S -0.00013 -0.00216 0.00000 0.00000 0.00001 33 2PX -0.00004 -0.00061 0.00000 0.00000 0.00000 34 2PY -0.00013 -0.00185 0.00000 0.00000 0.00001 35 2PZ -0.00035 -0.00517 0.00000 0.00000 0.00009 36 3S -0.00204 -0.00645 -0.00001 -0.00003 0.00009 37 3PX -0.00025 -0.00104 0.00000 0.00000 0.00001 38 3PY -0.00077 -0.00315 0.00000 0.00000 0.00003 39 3PZ -0.00343 -0.01027 -0.00001 -0.00003 0.00027 40 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 41 4YY 0.00001 0.00024 0.00000 0.00000 0.00000 42 4ZZ 0.00003 -0.00004 0.00000 0.00000 0.00000 43 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00002 0.00009 0.00000 0.00000 0.00000 45 4YZ 0.00006 0.00027 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00044 0.00000 0.00000 0.00000 47 2S 0.00044 0.00448 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 -0.00064 0.00000 0.00000 0.00000 52 2S -0.00064 -0.00297 0.00000 -0.00001 -0.00003 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 -0.00003 0.00000 0.00000 0.00000 56 8 H 1S -0.00001 -0.00064 0.00000 0.00000 0.00000 57 2S -0.00064 -0.00300 -0.00001 0.00000 -0.00003 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 -0.00003 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21854 22 2S 0.11473 0.15235 23 3PX 0.00000 0.00000 0.00022 24 3PY 0.00000 0.00000 0.00000 0.00036 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00018 26 4 H 1S -0.00045 -0.00671 0.00011 0.00001 0.00000 27 2S -0.00671 -0.01925 0.00033 -0.00007 0.00000 28 3PX 0.00006 0.00007 0.00000 0.00000 0.00000 29 3PY 0.00005 0.00020 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00013 0.00000 0.00000 0.00000 32 2S -0.00013 -0.00216 0.00000 0.00000 0.00001 33 2PX -0.00004 -0.00062 0.00000 0.00000 0.00000 34 2PY -0.00013 -0.00185 0.00000 0.00000 0.00001 35 2PZ -0.00035 -0.00517 0.00000 0.00000 0.00009 36 3S -0.00204 -0.00645 -0.00001 -0.00003 0.00009 37 3PX -0.00026 -0.00105 0.00000 0.00000 0.00001 38 3PY -0.00077 -0.00314 0.00000 0.00000 0.00003 39 3PZ -0.00343 -0.01027 -0.00001 -0.00003 0.00027 40 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 41 4YY 0.00001 0.00024 0.00000 0.00000 0.00000 42 4ZZ 0.00003 -0.00004 0.00000 0.00000 0.00000 43 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00002 0.00009 0.00000 0.00000 0.00000 45 4YZ 0.00006 0.00026 0.00000 0.00000 0.00000 46 6 H 1S -0.00001 -0.00064 0.00000 0.00000 0.00000 47 2S -0.00064 -0.00297 -0.00001 0.00000 -0.00003 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 -0.00003 0.00000 0.00000 0.00000 51 7 H 1S -0.00001 -0.00064 0.00000 0.00000 0.00000 52 2S -0.00064 -0.00300 0.00000 -0.00001 -0.00003 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 -0.00003 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00044 0.00000 0.00000 0.00000 57 2S 0.00044 0.00448 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 26 27 28 29 30 26 4 H 1S 0.21854 27 2S 0.11473 0.15235 28 3PX 0.00000 0.00000 0.00042 29 3PY 0.00000 0.00000 0.00000 0.00015 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00018 31 5 C 1S 0.00000 0.00013 0.00000 0.00000 0.00000 32 2S -0.00013 -0.00216 0.00000 0.00000 0.00001 33 2PX -0.00018 -0.00246 0.00000 0.00000 0.00001 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ -0.00035 -0.00517 0.00000 0.00000 0.00009 36 3S -0.00204 -0.00645 -0.00004 0.00000 0.00009 37 3PX -0.00102 -0.00419 0.00000 0.00000 0.00004 38 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 39 3PZ -0.00343 -0.01027 -0.00005 0.00000 0.00027 40 4XX 0.00001 0.00038 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00012 0.00000 0.00000 0.00000 42 4ZZ 0.00003 -0.00004 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00008 0.00035 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00001 -0.00064 0.00000 0.00000 0.00000 47 2S -0.00064 -0.00300 0.00000 -0.00001 -0.00003 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00044 0.00000 0.00000 0.00000 52 2S 0.00044 0.00448 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 -0.00064 0.00000 0.00000 0.00000 57 2S -0.00064 -0.00297 0.00000 -0.00001 -0.00003 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 -0.00003 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 C 1S 2.05156 32 2S -0.01211 0.30519 33 2PX 0.00000 0.00000 0.40275 34 2PY 0.00000 0.00000 0.00000 0.40275 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.37935 36 3S -0.03135 0.21333 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09791 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09791 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09687 40 4XX -0.00112 -0.00559 0.00000 0.00000 0.00000 41 4YY -0.00112 -0.00559 0.00000 0.00000 0.00000 42 4ZZ -0.00116 -0.00590 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00203 0.03127 0.02282 0.06817 0.01087 47 2S -0.00115 0.01642 0.01423 0.04249 0.00693 48 3PX -0.00007 0.00069 0.00021 0.00111 0.00020 49 3PY -0.00020 0.00206 0.00111 0.00030 0.00059 50 3PZ -0.00003 0.00035 0.00019 0.00057 0.00058 51 7 H 1S -0.00203 0.03127 0.09099 0.00000 0.01087 52 2S -0.00115 0.01642 0.05672 0.00000 0.00693 53 3PX -0.00026 0.00275 0.00146 0.00000 0.00078 54 3PY 0.00000 0.00000 0.00000 0.00127 0.00000 55 3PZ -0.00003 0.00035 0.00076 0.00000 0.00058 56 8 H 1S -0.00203 0.03127 0.02267 0.06832 0.01087 57 2S -0.00115 0.01642 0.01413 0.04258 0.00693 58 3PX -0.00007 0.00069 0.00021 0.00111 0.00019 59 3PY -0.00020 0.00207 0.00111 0.00030 0.00059 60 3PZ -0.00003 0.00035 0.00019 0.00057 0.00058 36 37 38 39 40 36 3S 0.23640 37 3PX 0.00000 0.07333 38 3PY 0.00000 0.00000 0.07333 39 3PZ 0.00000 0.00000 0.00000 0.07763 40 4XX -0.00384 0.00000 0.00000 0.00000 0.00113 41 4YY -0.00384 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00386 0.00000 0.00000 0.00000 -0.00003 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.03560 0.01318 0.03935 0.00637 -0.00108 47 2S 0.01844 0.01325 0.03957 0.00674 -0.00128 48 3PX 0.00034 0.00031 0.00022 0.00004 0.00000 49 3PY 0.00102 0.00022 -0.00003 0.00012 -0.00007 50 3PZ 0.00020 0.00004 0.00011 0.00047 -0.00003 51 7 H 1S 0.03560 0.05253 0.00000 0.00637 0.00395 52 2S 0.01844 0.05282 0.00000 0.00674 0.00421 53 3PX 0.00136 0.00003 0.00000 0.00016 0.00002 54 3PY 0.00000 0.00000 0.00070 0.00000 0.00000 55 3PZ 0.00020 0.00015 0.00000 0.00047 -0.00001 56 8 H 1S 0.03560 0.01309 0.03944 0.00637 -0.00108 57 2S 0.01844 0.01316 0.03966 0.00674 -0.00129 58 3PX 0.00034 0.00031 0.00022 0.00004 0.00000 59 3PY 0.00102 0.00022 -0.00003 0.00012 -0.00007 60 3PZ 0.00020 0.00004 0.00011 0.00047 -0.00003 41 42 43 44 45 41 4YY 0.00113 42 4ZZ -0.00003 0.00124 43 4XY 0.00000 0.00000 0.00078 44 4XZ 0.00000 0.00000 0.00000 0.00073 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00073 46 6 H 1S 0.00152 -0.00103 0.00224 0.00040 0.00120 47 2S 0.00221 -0.00152 0.00047 0.00009 0.00027 48 3PX -0.00006 -0.00002 -0.00001 0.00000 0.00003 49 3PY 0.00002 -0.00006 0.00001 0.00003 0.00001 50 3PZ -0.00003 -0.00001 0.00002 0.00000 -0.00001 51 7 H 1S -0.00127 -0.00103 0.00000 0.00160 0.00000 52 2S -0.00281 -0.00152 0.00000 0.00036 0.00000 53 3PX -0.00004 -0.00008 0.00000 0.00003 0.00000 54 3PY 0.00000 0.00000 -0.00010 0.00000 0.00003 55 3PZ -0.00002 -0.00001 0.00000 -0.00002 0.00000 56 8 H 1S 0.00153 -0.00103 0.00223 0.00040 0.00120 57 2S 0.00223 -0.00152 0.00047 0.00009 0.00027 58 3PX -0.00006 -0.00002 -0.00001 0.00000 0.00003 59 3PY 0.00002 -0.00006 0.00001 0.00003 0.00001 60 3PZ -0.00003 -0.00001 0.00002 0.00000 -0.00001 46 47 48 49 50 46 6 H 1S 0.21854 47 2S 0.11473 0.15235 48 3PX 0.00000 0.00000 0.00022 49 3PY 0.00000 0.00000 0.00000 0.00036 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00018 51 7 H 1S -0.00045 -0.00671 0.00011 0.00001 0.00000 52 2S -0.00671 -0.01925 0.00033 -0.00007 0.00000 53 3PX 0.00006 0.00007 0.00000 0.00000 0.00000 54 3PY 0.00005 0.00020 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00045 -0.00671 0.00000 0.00012 0.00000 57 2S -0.00671 -0.01925 0.00000 0.00027 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00012 0.00027 0.00000 0.00001 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.21854 52 2S 0.11473 0.15235 53 3PX 0.00000 0.00000 0.00042 54 3PY 0.00000 0.00000 0.00000 0.00015 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00018 56 8 H 1S -0.00045 -0.00671 0.00006 0.00005 0.00000 57 2S -0.00671 -0.01925 0.00006 0.00020 0.00000 58 3PX 0.00011 0.00033 0.00000 0.00000 0.00000 59 3PY 0.00001 -0.00007 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 0.21854 57 2S 0.11473 0.15235 58 3PX 0.00000 0.00000 0.00022 59 3PY 0.00000 0.00000 0.00000 0.00036 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00018 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.68469 3 2PX 0.72436 4 2PY 0.72436 5 2PZ 0.68721 6 3S 0.60323 7 3PX 0.32230 8 3PY 0.32230 9 3PZ 0.26891 10 4XX -0.00947 11 4YY -0.00947 12 4ZZ -0.00796 13 4XY 0.00623 14 4XZ 0.00621 15 4YZ 0.00621 16 2 H 1S 0.54014 17 2S 0.34042 18 3PX 0.00361 19 3PY 0.00576 20 3PZ 0.00305 21 3 H 1S 0.54014 22 2S 0.34042 23 3PX 0.00361 24 3PY 0.00576 25 3PZ 0.00305 26 4 H 1S 0.54014 27 2S 0.34042 28 3PX 0.00683 29 3PY 0.00254 30 3PZ 0.00305 31 5 C 1S 1.99192 32 2S 0.68469 33 2PX 0.72436 34 2PY 0.72436 35 2PZ 0.68721 36 3S 0.60323 37 3PX 0.32230 38 3PY 0.32230 39 3PZ 0.26891 40 4XX -0.00947 41 4YY -0.00947 42 4ZZ -0.00796 43 4XY 0.00623 44 4XZ 0.00621 45 4YZ 0.00621 46 6 H 1S 0.54014 47 2S 0.34042 48 3PX 0.00361 49 3PY 0.00576 50 3PZ 0.00305 51 7 H 1S 0.54014 52 2S 0.34042 53 3PX 0.00683 54 3PY 0.00254 55 3PZ 0.00305 56 8 H 1S 0.54014 57 2S 0.34042 58 3PX 0.00361 59 3PY 0.00576 60 3PZ 0.00305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.869001 0.396557 0.396557 0.396557 0.372186 -0.036608 2 H 0.396557 0.601106 -0.032348 -0.032348 -0.036608 0.005343 3 H 0.396557 -0.032348 0.601106 -0.032348 -0.036608 -0.004334 4 H 0.396557 -0.032348 -0.032348 0.601106 -0.036608 -0.004379 5 C 0.372186 -0.036608 -0.036608 -0.036608 4.869001 0.396557 6 H -0.036608 0.005343 -0.004334 -0.004379 0.396557 0.601106 7 H -0.036608 -0.004334 -0.004379 0.005343 0.396557 -0.032348 8 H -0.036608 -0.004379 0.005343 -0.004334 0.396557 -0.032348 7 8 1 C -0.036608 -0.036608 2 H -0.004334 -0.004379 3 H -0.004379 0.005343 4 H 0.005343 -0.004334 5 C 0.396557 0.396557 6 H -0.032348 -0.032348 7 H 0.601106 -0.032348 8 H -0.032348 0.601106 Mulliken charges: 1 1 C -0.321034 2 H 0.107011 3 H 0.107011 4 H 0.107011 5 C -0.321034 6 H 0.107011 7 H 0.107011 8 H 0.107011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 5 C 0.000000 Electronic spatial extent (au): = 107.4280 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= -14.5201 YY= -14.5201 ZZ= -15.3687 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2829 YY= 0.2829 ZZ= -0.5657 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0027 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0027 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.8780 YYYY= -27.8780 ZZZZ= -90.7257 XXXY= 0.0000 XXXZ= 1.1225 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2927 XXZZ= -18.7778 YYZZ= -18.7778 XXYZ= 0.0000 YYXZ= -1.1225 ZZXY= 0.0000 N-N= 4.267032370014D+01 E-N=-2.693257176355D+02 KE= 7.918492112032D+01 Symmetry A KE= 4.081442442472D+01 Symmetry B KE= 3.837049669560D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.163433 15.879005 2 (A2)--O -10.163231 15.884265 3 (A1)--O -0.751936 1.322905 4 (A2)--O -0.615212 1.318721 5 (E)--O -0.436825 0.917150 6 (E)--O -0.436825 0.917150 7 (A1)--O -0.352107 1.223040 8 (E)--O -0.345397 1.065112 9 (E)--O -0.345397 1.065112 10 (A1)--V 0.106873 0.879262 11 (A2)--V 0.166251 1.164149 12 (E)--V 0.176410 0.883145 13 (E)--V 0.176410 0.883145 14 (E)--V 0.192144 0.814264 15 (E)--V 0.192144 0.814264 16 (A2)--V 0.236088 1.286447 17 (A1)--V 0.508444 1.572375 18 (E)--V 0.539635 1.547134 19 (E)--V 0.539635 1.547134 20 (E)--V 0.604831 1.772057 21 (E)--V 0.604831 1.772057 22 (A2)--V 0.663801 2.668224 23 (E)--V 0.881690 2.468990 24 (E)--V 0.881690 2.468990 25 (A1)--V 0.898072 2.614946 26 (E)--V 0.914175 2.412443 27 (E)--V 0.914175 2.412443 28 (A2)--V 0.983315 2.719562 29 (A1)--V 1.075903 1.900750 30 (E)--V 1.323612 2.338097 31 (E)--V 1.323612 2.338097 32 (A2)--V 1.447473 2.307419 33 (E)--V 1.691457 2.645050 34 (E)--V 1.691457 2.645050 35 (A1)--V 1.874162 3.214931 36 (A1)--V 2.058094 2.849747 37 (A2)--V 2.058899 2.850516 38 (E)--V 2.095348 3.190345 39 (E)--V 2.095348 3.190345 40 (E)--V 2.100885 3.205884 41 (E)--V 2.100885 3.205884 42 (E)--V 2.304599 3.133845 43 (E)--V 2.304599 3.133845 44 (A2)--V 2.343310 3.597297 45 (E)--V 2.522256 3.505360 46 (E)--V 2.522256 3.505360 47 (A1)--V 2.696000 3.555865 48 (A2)--V 2.745352 3.864511 49 (E)--V 2.854899 3.847685 50 (E)--V 2.854899 3.847685 51 (E)--V 2.972728 4.003907 52 (E)--V 2.972728 4.003907 53 (A1)--V 3.231378 4.910361 54 (A2)--V 3.321934 5.040947 55 (E)--V 3.418867 5.095377 56 (E)--V 3.418867 5.095377 57 (E)--V 3.577096 5.302439 58 (E)--V 3.577096 5.302439 59 (A1)--V 4.333002 9.968474 60 (A2)--V 4.587637 10.098122 Total kinetic energy from orbitals= 7.918492112032D+01 ******************************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: Title Card Required 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) 1.99952 -10.03311 2 C 1 S Val( 2S) 1.10172 -0.23521 3 C 1 S Ryd( 3S) 0.00020 1.23135 4 C 1 S Ryd( 4S) 0.00001 4.35162 5 C 1 px Val( 2p) 1.24275 -0.05839 6 C 1 px Ryd( 3p) 0.00078 0.61606 7 C 1 py Val( 2p) 1.24275 -0.05839 8 C 1 py Ryd( 3p) 0.00078 0.61606 9 C 1 pz Val( 2p) 1.08200 -0.05751 10 C 1 pz Ryd( 3p) 0.00057 0.55106 11 C 1 dxy Ryd( 3d) 0.00056 2.43249 12 C 1 dxz Ryd( 3d) 0.00052 2.19892 13 C 1 dyz Ryd( 3d) 0.00052 2.19892 14 C 1 dx2y2 Ryd( 3d) 0.00056 2.43249 15 C 1 dz2 Ryd( 3d) 0.00060 2.38475 16 H 2 S Val( 1S) 0.77389 0.11137 17 H 2 S Ryd( 2S) 0.00097 0.64576 18 H 2 px Ryd( 2p) 0.00014 2.50604 19 H 2 py Ryd( 2p) 0.00026 2.82990 20 H 2 pz Ryd( 2p) 0.00012 2.39437 21 H 3 S Val( 1S) 0.77389 0.11137 22 H 3 S Ryd( 2S) 0.00097 0.64576 23 H 3 px Ryd( 2p) 0.00014 2.50711 24 H 3 py Ryd( 2p) 0.00026 2.82883 25 H 3 pz Ryd( 2p) 0.00012 2.39437 26 H 4 S Val( 1S) 0.77389 0.11137 27 H 4 S Ryd( 2S) 0.00097 0.64576 28 H 4 px Ryd( 2p) 0.00032 2.99076 29 H 4 py Ryd( 2p) 0.00008 2.34518 30 H 4 pz Ryd( 2p) 0.00012 2.39437 31 C 5 S Cor( 1S) 1.99952 -10.03311 32 C 5 S Val( 2S) 1.10172 -0.23521 33 C 5 S Ryd( 3S) 0.00020 1.23135 34 C 5 S Ryd( 4S) 0.00001 4.35162 35 C 5 px Val( 2p) 1.24275 -0.05839 36 C 5 px Ryd( 3p) 0.00078 0.61606 37 C 5 py Val( 2p) 1.24275 -0.05839 38 C 5 py Ryd( 3p) 0.00078 0.61606 39 C 5 pz Val( 2p) 1.08200 -0.05751 40 C 5 pz Ryd( 3p) 0.00057 0.55106 41 C 5 dxy Ryd( 3d) 0.00056 2.43249 42 C 5 dxz Ryd( 3d) 0.00052 2.19892 43 C 5 dyz Ryd( 3d) 0.00052 2.19892 44 C 5 dx2y2 Ryd( 3d) 0.00056 2.43249 45 C 5 dz2 Ryd( 3d) 0.00060 2.38475 46 H 6 S Val( 1S) 0.77389 0.11137 47 H 6 S Ryd( 2S) 0.00097 0.64576 48 H 6 px Ryd( 2p) 0.00014 2.50711 49 H 6 py Ryd( 2p) 0.00026 2.82883 50 H 6 pz Ryd( 2p) 0.00012 2.39437 51 H 7 S Val( 1S) 0.77389 0.11137 52 H 7 S Ryd( 2S) 0.00097 0.64576 53 H 7 px Ryd( 2p) 0.00032 2.99076 54 H 7 py Ryd( 2p) 0.00008 2.34518 55 H 7 pz Ryd( 2p) 0.00012 2.39437 56 H 8 S Val( 1S) 0.77389 0.11137 57 H 8 S Ryd( 2S) 0.00097 0.64576 58 H 8 px Ryd( 2p) 0.00014 2.50604 59 H 8 py Ryd( 2p) 0.00026 2.82990 60 H 8 pz Ryd( 2p) 0.00012 2.39437 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.67386 1.99952 4.66923 0.00511 6.67386 H 2 0.22462 0.00000 0.77389 0.00149 0.77538 H 3 0.22462 0.00000 0.77389 0.00149 0.77538 H 4 0.22462 0.00000 0.77389 0.00149 0.77538 C 5 -0.67386 1.99952 4.66923 0.00511 6.67386 H 6 0.22462 0.00000 0.77389 0.00149 0.77538 H 7 0.22462 0.00000 0.77389 0.00149 0.77538 H 8 0.22462 0.00000 0.77389 0.00149 0.77538 ======================================================================= * Total * 0.00000 3.99904 13.98182 0.01914 18.00000 Natural Population -------------------------------------------------------- Core 3.99904 ( 99.9760% of 4) Valence 13.98182 ( 99.8701% of 14) Natural Minimal Basis 17.98086 ( 99.8937% of 18) Natural Rydberg Basis 0.01914 ( 0.1063% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.57) H 2 1S( 0.77) H 3 1S( 0.77) H 4 1S( 0.77) C 5 [core]2S( 1.10)2p( 3.57) 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 17.94721 0.05279 2 7 0 0 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99904 ( 99.976% of 4) Valence Lewis 13.94817 ( 99.630% of 14) ================== ============================ Total Lewis 17.94721 ( 99.707% of 18) ----------------------------------------------------- Valence non-Lewis 0.04127 ( 0.229% of 18) Rydberg non-Lewis 0.01152 ( 0.064% of 18) ================== ============================ Total non-Lewis 0.05279 ( 0.293% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99189) BD ( 1) C 1 - H 2 ( 61.33%) 0.7832* C 1 s( 24.64%)p 3.06( 75.30%)d 0.00( 0.05%) 0.0000 0.4964 0.0026 -0.0004 -0.4074 0.0029 0.7072 -0.0050 0.2945 0.0102 -0.0149 -0.0062 0.0107 -0.0087 -0.0077 ( 38.67%) 0.6218* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0098 -0.0169 -0.0072 2. (1.99189) BD ( 1) C 1 - H 3 ( 61.33%) 0.7832* C 1 s( 24.64%)p 3.06( 75.30%)d 0.00( 0.05%) 0.0000 0.4964 0.0026 -0.0004 -0.4088 0.0029 -0.7065 0.0050 0.2945 0.0102 0.0150 -0.0062 -0.0107 -0.0086 -0.0077 ( 38.67%) 0.6218* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0098 0.0169 -0.0072 3. (1.99189) BD ( 1) C 1 - H 4 ( 61.33%) 0.7832* C 1 s( 24.64%)p 3.06( 75.30%)d 0.00( 0.05%) 0.0000 0.4964 0.0026 -0.0004 0.8162 -0.0057 -0.0008 0.0000 0.2945 0.0102 0.0000 0.0124 0.0000 0.0173 -0.0077 ( 38.67%) 0.6218* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 -0.0195 0.0000 -0.0072 4. (1.99683) BD ( 1) C 1 - C 5 ( 50.00%) 0.7071* C 1 s( 26.06%)p 2.84( 73.90%)d 0.00( 0.04%) 0.0002 0.5104 -0.0095 0.0016 0.0000 0.0000 0.0000 0.0000 -0.8597 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0190 ( 50.00%) 0.7071* C 5 s( 26.06%)p 2.84( 73.90%)d 0.00( 0.04%) 0.0002 0.5104 -0.0095 0.0016 0.0000 0.0000 0.0000 0.0000 0.8597 0.0038 0.0000 0.0000 0.0000 0.0000 0.0190 5. (1.99189) BD ( 1) C 5 - H 6 ( 61.33%) 0.7832* C 5 s( 24.64%)p 3.06( 75.30%)d 0.00( 0.05%) 0.0000 0.4964 0.0026 -0.0004 0.4088 -0.0029 -0.7065 0.0050 -0.2945 -0.0102 -0.0150 -0.0062 0.0107 -0.0086 -0.0077 ( 38.67%) 0.6218* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 -0.0098 0.0169 0.0072 6. (1.99189) BD ( 1) C 5 - H 7 ( 61.33%) 0.7832* C 5 s( 24.64%)p 3.06( 75.30%)d 0.00( 0.05%) 0.0000 -0.4964 -0.0026 0.0004 0.8162 -0.0057 0.0008 0.0000 0.2945 0.0102 0.0000 -0.0124 0.0000 -0.0173 0.0077 ( 38.67%) 0.6218* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0195 0.0000 -0.0072 7. (1.99189) BD ( 1) C 5 - H 8 ( 61.33%) 0.7832* C 5 s( 24.64%)p 3.06( 75.30%)d 0.00( 0.05%) 0.0000 0.4964 0.0026 -0.0004 0.4074 -0.0029 0.7072 -0.0050 -0.2945 -0.0102 0.0149 -0.0062 -0.0107 -0.0087 -0.0077 ( 38.67%) 0.6218* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 -0.0098 -0.0169 0.0072 8. (1.99952) 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. (1.99952) CR ( 1) C 5 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. (0.00102) RY*( 1) C 1 s( 0.00%)p 1.00( 72.93%)d 0.37( 27.07%) 0.0000 0.0000 0.0000 0.0000 0.0165 0.8538 0.0000 0.0001 0.0000 0.0000 -0.0001 -0.5023 0.0002 -0.1354 0.0000 11. (0.00102) RY*( 2) C 1 s( 0.00%)p 1.00( 72.93%)d 0.37( 27.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0165 0.8538 0.0000 0.0000 0.1354 -0.0002 -0.5023 -0.0001 0.0000 12. (0.00019) RY*( 3) C 1 s( 3.79%)p25.31( 95.86%)d 0.09( 0.35%) 0.0000 -0.0130 0.1489 -0.1247 0.0000 0.0000 0.0000 0.0000 -0.0152 0.9790 0.0000 0.0000 0.0000 0.0000 -0.0594 13. (0.00008) RY*( 4) C 1 s( 94.07%)p 0.01( 1.40%)d 0.05( 4.53%) 14. (0.00000) RY*( 5) C 1 s( 96.92%)p 0.03( 2.69%)d 0.00( 0.38%) 15. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 2.50%)d39.02( 97.50%) 16. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 25.73%)d 2.89( 74.27%) 17. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 24.64%)d 3.06( 75.36%) 18. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 1.41%)d70.16( 98.59%) 19. (0.00000) RY*(10) C 1 s( 5.23%)p 0.02( 0.10%)d18.11( 94.68%) 20. (0.00099) RY*( 1) H 2 s( 97.58%)p 0.02( 2.42%) -0.0009 0.9878 -0.0206 0.0359 -0.1501 21. (0.00008) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00007) RY*( 3) H 2 s( 2.39%)p40.78( 97.61%) 23. (0.00000) RY*( 4) H 2 s( 0.07%)p99.99( 99.93%) 24. (0.00099) RY*( 1) H 3 s( 97.58%)p 0.02( 2.42%) -0.0009 0.9878 -0.0208 -0.0358 -0.1501 25. (0.00008) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 26. (0.00007) RY*( 3) H 3 s( 2.39%)p40.78( 97.61%) 27. (0.00000) RY*( 4) H 3 s( 0.07%)p99.99( 99.93%) 28. (0.00099) RY*( 1) H 4 s( 97.58%)p 0.02( 2.42%) -0.0009 0.9878 0.0414 -0.0001 -0.1501 29. (0.00008) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 30. (0.00007) RY*( 3) H 4 s( 2.39%)p40.78( 97.61%) 31. (0.00000) RY*( 4) H 4 s( 0.07%)p99.99( 99.93%) 32. (0.00102) RY*( 1) C 5 s( 0.00%)p 1.00( 72.93%)d 0.37( 27.07%) 0.0000 0.0000 0.0000 0.0000 0.0165 0.8538 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.5023 0.0002 0.1354 0.0000 33. (0.00102) RY*( 2) C 5 s( 0.00%)p 1.00( 72.93%)d 0.37( 27.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0165 0.8538 0.0000 0.0000 -0.1354 -0.0002 0.5023 -0.0001 0.0000 34. (0.00019) RY*( 3) C 5 s( 3.79%)p25.31( 95.86%)d 0.09( 0.35%) 0.0000 -0.0130 0.1489 -0.1247 0.0000 0.0000 0.0000 0.0000 0.0152 -0.9790 0.0000 0.0000 0.0000 0.0000 -0.0594 35. (0.00008) RY*( 4) C 5 s( 94.07%)p 0.01( 1.40%)d 0.05( 4.53%) 36. (0.00000) RY*( 5) C 5 s( 96.92%)p 0.03( 2.69%)d 0.00( 0.38%) 37. (0.00000) RY*( 6) C 5 s( 0.00%)p 1.00( 2.50%)d39.02( 97.50%) 38. (0.00000) RY*( 7) C 5 s( 0.00%)p 1.00( 25.73%)d 2.89( 74.27%) 39. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 24.64%)d 3.06( 75.36%) 40. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 1.41%)d70.16( 98.59%) 41. (0.00000) RY*(10) C 5 s( 5.23%)p 0.02( 0.10%)d18.11( 94.68%) 42. (0.00099) RY*( 1) H 6 s( 97.58%)p 0.02( 2.42%) -0.0009 0.9878 0.0208 -0.0358 0.1501 43. (0.00008) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 44. (0.00007) RY*( 3) H 6 s( 2.39%)p40.78( 97.61%) 45. (0.00000) RY*( 4) H 6 s( 0.07%)p99.99( 99.93%) 46. (0.00099) RY*( 1) H 7 s( 97.58%)p 0.02( 2.42%) -0.0009 0.9878 -0.0414 -0.0001 0.1501 47. (0.00008) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 48. (0.00007) RY*( 3) H 7 s( 2.39%)p40.78( 97.61%) 49. (0.00000) RY*( 4) H 7 s( 0.07%)p99.99( 99.93%) 50. (0.00099) RY*( 1) H 8 s( 97.58%)p 0.02( 2.42%) -0.0009 0.9878 0.0206 0.0359 0.1501 51. (0.00008) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 52. (0.00007) RY*( 3) H 8 s( 2.39%)p40.78( 97.61%) 53. (0.00000) RY*( 4) H 8 s( 0.07%)p99.99( 99.93%) 54. (0.00658) BD*( 1) C 1 - H 2 ( 38.67%) 0.6218* C 1 s( 24.64%)p 3.06( 75.30%)d 0.00( 0.05%) 0.0000 -0.4964 -0.0026 0.0004 0.4074 -0.0029 -0.7072 0.0050 -0.2945 -0.0102 0.0149 0.0062 -0.0107 0.0087 0.0077 ( 61.33%) -0.7832* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0098 0.0169 0.0072 55. (0.00658) BD*( 1) C 1 - H 3 ( 38.67%) 0.6218* C 1 s( 24.64%)p 3.06( 75.30%)d 0.00( 0.05%) 0.0000 -0.4964 -0.0026 0.0004 0.4088 -0.0029 0.7065 -0.0050 -0.2945 -0.0102 -0.0150 0.0062 0.0107 0.0086 0.0077 ( 61.33%) -0.7832* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0098 -0.0169 0.0072 56. (0.00658) BD*( 1) C 1 - H 4 ( 38.67%) 0.6218* C 1 s( 24.64%)p 3.06( 75.30%)d 0.00( 0.05%) 0.0000 -0.4964 -0.0026 0.0004 -0.8162 0.0057 0.0008 0.0000 -0.2945 -0.0102 0.0000 -0.0124 0.0000 -0.0173 0.0077 ( 61.33%) -0.7832* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 0.0195 0.0000 0.0072 57. (0.00178) BD*( 1) C 1 - C 5 ( 50.00%) 0.7071* C 1 s( 26.06%)p 2.84( 73.90%)d 0.00( 0.04%) 0.0002 0.5104 -0.0095 0.0016 0.0000 0.0000 0.0000 0.0000 -0.8597 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0190 ( 50.00%) -0.7071* C 5 s( 26.06%)p 2.84( 73.90%)d 0.00( 0.04%) 0.0002 0.5104 -0.0095 0.0016 0.0000 0.0000 0.0000 0.0000 0.8597 0.0038 0.0000 0.0000 0.0000 0.0000 0.0190 58. (0.00658) BD*( 1) C 5 - H 6 ( 38.67%) 0.6218* C 5 s( 24.64%)p 3.06( 75.30%)d 0.00( 0.05%) 0.0000 -0.4964 -0.0026 0.0004 -0.4088 0.0029 0.7065 -0.0050 0.2945 0.0102 0.0150 0.0062 -0.0107 0.0086 0.0077 ( 61.33%) -0.7832* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 0.0098 -0.0169 -0.0072 59. (0.00658) BD*( 1) C 5 - H 7 ( 38.67%) 0.6218* C 5 s( 24.64%)p 3.06( 75.30%)d 0.00( 0.05%) 0.0000 0.4964 0.0026 -0.0004 -0.8162 0.0057 -0.0008 0.0000 -0.2945 -0.0102 0.0000 0.0124 0.0000 0.0173 -0.0077 ( 61.33%) -0.7832* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0195 0.0000 0.0072 60. (0.00658) BD*( 1) C 5 - H 8 ( 38.67%) 0.6218* C 5 s( 24.64%)p 3.06( 75.30%)d 0.00( 0.05%) 0.0000 -0.4964 -0.0026 0.0004 -0.4074 0.0029 -0.7072 0.0050 0.2945 0.0102 -0.0149 0.0062 0.0107 0.0087 0.0077 ( 61.33%) -0.7832* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 0.0098 0.0169 -0.0072 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 70.5 119.9 69.4 119.9 1.1 -- -- -- 2. BD ( 1) C 1 - H 3 70.5 239.9 69.4 239.9 1.1 -- -- -- 3. BD ( 1) C 1 - H 4 70.5 359.9 69.4 359.9 1.1 -- -- -- 5. BD ( 1) C 5 - H 6 109.5 300.1 110.6 300.1 1.1 -- -- -- 6. BD ( 1) C 5 - H 7 109.5 180.1 110.6 180.1 1.1 -- -- -- 7. BD ( 1) C 5 - H 8 109.5 60.1 110.6 60.1 1.1 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 58. BD*( 1) C 5 - H 6 2.46 1.00 0.044 2. BD ( 1) C 1 - H 3 / 60. BD*( 1) C 5 - H 8 2.46 1.00 0.044 3. BD ( 1) C 1 - H 4 / 32. RY*( 1) C 5 0.54 1.58 0.026 3. BD ( 1) C 1 - H 4 / 59. BD*( 1) C 5 - H 7 2.46 1.00 0.044 4. BD ( 1) C 1 - C 5 / 54. BD*( 1) C 1 - H 2 0.52 1.07 0.021 4. BD ( 1) C 1 - C 5 / 55. BD*( 1) C 1 - H 3 0.52 1.07 0.021 4. BD ( 1) C 1 - C 5 / 56. BD*( 1) C 1 - H 4 0.52 1.07 0.021 4. BD ( 1) C 1 - C 5 / 58. BD*( 1) C 5 - H 6 0.52 1.07 0.021 4. BD ( 1) C 1 - C 5 / 59. BD*( 1) C 5 - H 7 0.52 1.07 0.021 4. BD ( 1) C 1 - C 5 / 60. BD*( 1) C 5 - H 8 0.52 1.07 0.021 5. BD ( 1) C 5 - H 6 / 54. BD*( 1) C 1 - H 2 2.46 1.00 0.044 6. BD ( 1) C 5 - H 7 / 10. RY*( 1) C 1 0.54 1.58 0.026 6. BD ( 1) C 5 - H 7 / 56. BD*( 1) C 1 - H 4 2.46 1.00 0.044 7. BD ( 1) C 5 - H 8 / 55. BD*( 1) C 1 - H 3 2.46 1.00 0.044 8. CR ( 1) C 1 / 34. RY*( 3) C 5 1.10 10.67 0.097 9. CR ( 1) C 5 / 12. RY*( 3) C 1 1.10 10.67 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H6) 1. BD ( 1) C 1 - H 2 1.99189 -0.49203 58(v) 2. BD ( 1) C 1 - H 3 1.99189 -0.49203 60(v) 3. BD ( 1) C 1 - H 4 1.99189 -0.49203 59(v),32(v) 4. BD ( 1) C 1 - C 5 1.99683 -0.56298 54(g),55(g),56(g),58(g) 59(g),60(g) 5. BD ( 1) C 5 - H 6 1.99189 -0.49203 54(v) 6. BD ( 1) C 5 - H 7 1.99189 -0.49203 56(v),10(v) 7. BD ( 1) C 5 - H 8 1.99189 -0.49203 55(v) 8. CR ( 1) C 1 1.99952 -10.03288 34(v) 9. CR ( 1) C 5 1.99952 -10.03288 12(v) 10. RY*( 1) C 1 0.00102 1.08944 11. RY*( 2) C 1 0.00102 1.08944 12. RY*( 3) C 1 0.00019 0.63543 13. RY*( 4) C 1 0.00008 1.53687 14. RY*( 5) C 1 0.00000 4.01110 15. RY*( 6) C 1 0.00000 2.36613 16. RY*( 7) C 1 0.00000 1.79670 17. RY*( 8) C 1 0.00000 1.78606 18. RY*( 9) C 1 0.00000 2.35549 19. RY*( 10) C 1 0.00000 2.32834 20. RY*( 1) H 2 0.00099 0.68841 21. RY*( 2) H 2 0.00008 2.34518 22. RY*( 3) H 2 0.00007 2.27480 23. RY*( 4) H 2 0.00000 3.06268 24. RY*( 1) H 3 0.00099 0.68841 25. RY*( 2) H 3 0.00008 2.34518 26. RY*( 3) H 3 0.00007 2.27480 27. RY*( 4) H 3 0.00000 3.06268 28. RY*( 1) H 4 0.00099 0.68841 29. RY*( 2) H 4 0.00008 2.34518 30. RY*( 3) H 4 0.00007 2.27480 31. RY*( 4) H 4 0.00000 3.06268 32. RY*( 1) C 5 0.00102 1.08944 33. RY*( 2) C 5 0.00102 1.08944 34. RY*( 3) C 5 0.00019 0.63543 35. RY*( 4) C 5 0.00008 1.53687 36. RY*( 5) C 5 0.00000 4.01110 37. RY*( 6) C 5 0.00000 2.36613 38. RY*( 7) C 5 0.00000 1.79670 39. RY*( 8) C 5 0.00000 1.78606 40. RY*( 9) C 5 0.00000 2.35549 41. RY*( 10) C 5 0.00000 2.32834 42. RY*( 1) H 6 0.00099 0.68841 43. RY*( 2) H 6 0.00008 2.34518 44. RY*( 3) H 6 0.00007 2.27480 45. RY*( 4) H 6 0.00000 3.06268 46. RY*( 1) H 7 0.00099 0.68841 47. RY*( 2) H 7 0.00008 2.34518 48. RY*( 3) H 7 0.00007 2.27480 49. RY*( 4) H 7 0.00000 3.06268 50. RY*( 1) H 8 0.00099 0.68841 51. RY*( 2) H 8 0.00008 2.34518 52. RY*( 3) H 8 0.00007 2.27480 53. RY*( 4) H 8 0.00000 3.06268 54. BD*( 1) C 1 - H 2 0.00658 0.50697 55. BD*( 1) C 1 - H 3 0.00658 0.50697 56. BD*( 1) C 1 - H 4 0.00658 0.50697 57. BD*( 1) C 1 - C 5 0.00178 0.38963 58. BD*( 1) C 5 - H 6 0.00658 0.50697 59. BD*( 1) C 5 - H 7 0.00658 0.50697 60. BD*( 1) C 5 - H 8 0.00658 0.50697 ------------------------------- Total Lewis 17.94721 ( 99.7067%) Valence non-Lewis 0.04127 ( 0.2293%) Rydberg non-Lewis 0.01152 ( 0.0640%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008502175 0.012023572 -0.020825637 2 1 0.003623916 -0.016467518 0.003599982 3 1 0.003615499 0.005122168 0.016061237 4 1 -0.016733748 -0.002081311 0.003594660 5 6 -0.008502175 -0.012023572 0.020825637 6 1 -0.003638013 0.016462517 -0.003608624 7 1 0.016733733 0.002096273 -0.003586028 8 1 -0.003601387 -0.005132131 -0.016061227 ------------------------------------------------------------------- Cartesian Forces: Max 0.020825637 RMS 0.011337165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016733722 RMS 0.008238839 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-5.75137916D-03 EMin= 2.36825016D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03340962 RMS(Int)= 0.00036306 Iteration 2 RMS(Cart)= 0.00038330 RMS(Int)= 0.00021267 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00021267 ClnCor: largest displacement from symmetrization is 9.15D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01673 0.00000 0.04426 0.04426 2.06627 R2 2.02201 0.01673 0.00000 0.04426 0.04426 2.06627 R3 2.02201 0.01673 0.00000 0.04426 0.04426 2.06627 R4 2.91018 0.00298 0.00000 0.01023 0.01023 2.92041 R5 2.02201 0.01673 0.00000 0.04426 0.04426 2.06627 R6 2.02201 0.01673 0.00000 0.04426 0.04426 2.06627 R7 2.02201 0.01673 0.00000 0.04426 0.04426 2.06627 A1 1.91063 -0.00420 0.00000 -0.02534 -0.02565 1.88498 A2 1.91063 -0.00420 0.00000 -0.02534 -0.02565 1.88498 A3 1.91063 0.00420 0.00000 0.02534 0.02500 1.93564 A4 1.91063 -0.00420 0.00000 -0.02534 -0.02565 1.88498 A5 1.91063 0.00420 0.00000 0.02534 0.02500 1.93564 A6 1.91063 0.00420 0.00000 0.02534 0.02500 1.93564 A7 1.91063 0.00420 0.00000 0.02534 0.02500 1.93564 A8 1.91063 0.00420 0.00000 0.02534 0.02500 1.93564 A9 1.91063 0.00420 0.00000 0.02534 0.02500 1.93564 A10 1.91063 -0.00420 0.00000 -0.02534 -0.02565 1.88498 A11 1.91063 -0.00420 0.00000 -0.02534 -0.02565 1.88498 A12 1.91063 -0.00420 0.00000 -0.02534 -0.02565 1.88498 D1 3.13965 0.00000 0.00000 0.00042 0.00042 3.14007 D2 -1.04914 0.00000 0.00000 0.00042 0.00042 -1.04872 D3 1.04526 0.00000 0.00000 0.00042 0.00042 1.04567 D4 -1.04914 0.00000 0.00000 0.00042 0.00042 -1.04872 D5 1.04526 0.00000 0.00000 0.00042 0.00042 1.04567 D6 3.13965 0.00000 0.00000 0.00042 0.00042 3.14007 D7 1.04526 0.00000 0.00000 0.00042 0.00042 1.04567 D8 3.13965 0.00000 0.00000 0.00042 0.00042 3.14007 D9 -1.04914 0.00000 0.00000 0.00042 0.00042 -1.04872 Item Value Threshold Converged? Maximum Force 0.016734 0.000450 NO RMS Force 0.008239 0.000300 NO Maximum Displacement 0.069615 0.001800 NO RMS Displacement 0.033551 0.001200 NO Predicted change in Energy=-2.931836D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264638 4.976746 0.002210 2 1 0 -0.913004 3.941680 0.025991 3 1 0 -0.913332 5.473924 0.910490 4 1 0 -2.357720 4.962907 0.025778 5 6 0 -0.749492 5.705254 -1.259615 6 1 0 -1.102396 6.739870 -1.284174 7 1 0 0.343588 5.720441 -1.282405 8 1 0 -1.099527 5.207179 -2.167894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093423 0.000000 3 H 1.093423 1.769212 0.000000 4 H 1.093423 1.769212 1.769212 0.000000 5 C 1.545414 2.188541 2.188541 2.188541 0.000000 6 H 2.188541 3.095523 2.540652 2.539568 1.093423 7 H 2.188541 2.540652 2.539568 3.095523 1.093423 8 H 2.188541 2.539568 3.095523 2.540652 1.093423 6 7 8 6 H 0.000000 7 H 1.769212 0.000000 8 H 1.769212 1.769212 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 NOp 6 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.772707 2 1 0 -0.510054 0.884994 1.162840 3 1 0 -0.511401 -0.884217 1.162840 4 1 0 1.021454 -0.000778 1.162840 5 6 0 0.000000 0.000000 -0.772707 6 1 0 0.511401 -0.884217 -1.162840 7 1 0 -1.021454 -0.000778 -1.162840 8 1 0 0.510054 0.884994 -1.162840 --------------------------------------------------------------------- Rotational constants (GHZ): 80.1018440 19.6943712 19.6943712 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted cartesian basis functions of B symmetry. There are 30 symmetry adapted basis functions of A symmetry. There are 30 symmetry adapted basis functions of B symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0117842139 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= 5.91D-03 NBF= 30 30 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 30 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\BH3-NH3\EP_ethane.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (?A) (A1) (?B) (?A) (?A) (A1) (?B) (?B) (A1) (?A) (?B) (A1) (A1) (?A) (?B) (?A) (A1) (?B) (A1) (?A) (?B) (A1) (?A) (?B) (A2) (?A) (?B) (?A) (?B) (A2) (?A) (?B) (A2) (?A) (?B) (A2) (A2) (?A) (?B) (A2) (?B) (?A) (?A) (A2) (A2) (?B) (A2) (?B) (?A) (A2) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=2591429. 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) = -79.8385997185 A.U. after 9 cycles NFock= 9 Conv=0.65D-09 -V/T= 2.0109 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003068124 0.004338867 -0.007515210 2 1 -0.000100806 -0.000815626 0.000642818 3 1 -0.000106771 -0.000144657 0.001027763 4 1 -0.000735387 -0.000373233 0.000639160 5 6 -0.003068124 -0.004338867 0.007515210 6 1 0.000106069 0.000817493 -0.000639591 7 1 0.000735393 0.000367647 -0.000642383 8 1 0.000101502 0.000148377 -0.001027767 ------------------------------------------------------------------- Cartesian Forces: Max 0.007515210 RMS 0.002707757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006375371 RMS 0.001341475 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.00D-03 DEPred=-2.93D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 5.0454D-01 4.1958D-01 Trust test= 1.02D+00 RLast= 1.40D-01 DXMaxT set to 4.20D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.05454 0.05454 0.05454 0.05454 Eigenvalues --- 0.14913 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.27838 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39153 RFO step: Lambda=-1.94108482D-04 EMin= 2.36825051D-03 Quartic linear search produced a step of 0.07040. Iteration 1 RMS(Cart)= 0.00320662 RMS(Int)= 0.00002836 Iteration 2 RMS(Cart)= 0.00001691 RMS(Int)= 0.00002441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002441 ClnCor: largest displacement from symmetrization is 6.25D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06627 0.00075 0.00312 0.00061 0.00373 2.07000 R2 2.06627 0.00075 0.00312 0.00061 0.00373 2.07000 R3 2.06627 0.00075 0.00312 0.00061 0.00373 2.07000 R4 2.92041 -0.00638 0.00072 -0.02426 -0.02354 2.89686 R5 2.06627 0.00075 0.00312 0.00061 0.00373 2.07000 R6 2.06627 0.00075 0.00312 0.00061 0.00373 2.07000 R7 2.06627 0.00075 0.00312 0.00061 0.00373 2.07000 A1 1.88498 -0.00074 -0.00181 -0.00414 -0.00598 1.87900 A2 1.88498 -0.00074 -0.00181 -0.00414 -0.00598 1.87900 A3 1.93564 0.00071 0.00176 0.00394 0.00566 1.94129 A4 1.88498 -0.00074 -0.00181 -0.00414 -0.00598 1.87900 A5 1.93564 0.00071 0.00176 0.00394 0.00566 1.94129 A6 1.93564 0.00071 0.00176 0.00394 0.00566 1.94129 A7 1.93564 0.00071 0.00176 0.00394 0.00566 1.94129 A8 1.93564 0.00071 0.00176 0.00394 0.00566 1.94129 A9 1.93564 0.00071 0.00176 0.00394 0.00566 1.94129 A10 1.88498 -0.00074 -0.00181 -0.00414 -0.00598 1.87900 A11 1.88498 -0.00074 -0.00181 -0.00414 -0.00598 1.87900 A12 1.88498 -0.00074 -0.00181 -0.00414 -0.00598 1.87900 D1 3.14007 0.00000 0.00003 0.00108 0.00111 3.14118 D2 -1.04872 0.00000 0.00003 0.00108 0.00111 -1.04761 D3 1.04567 0.00000 0.00003 0.00108 0.00111 1.04678 D4 -1.04872 0.00000 0.00003 0.00108 0.00111 -1.04761 D5 1.04567 0.00000 0.00003 0.00108 0.00111 1.04678 D6 3.14007 0.00000 0.00003 0.00108 0.00111 3.14118 D7 1.04567 0.00000 0.00003 0.00108 0.00111 1.04678 D8 3.14007 0.00000 0.00003 0.00108 0.00111 3.14118 D9 -1.04872 0.00000 0.00003 0.00108 0.00111 -1.04761 Item Value Threshold Converged? Maximum Force 0.006375 0.000450 NO RMS Force 0.001341 0.000300 NO Maximum Displacement 0.009612 0.001800 NO RMS Displacement 0.003211 0.001200 NO Predicted change in Energy=-1.073999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262562 4.979683 -0.002876 2 1 0 -0.912810 3.942044 0.026595 3 1 0 -0.914061 5.473871 0.910477 4 1 0 -2.357441 4.962232 0.025817 5 6 0 -0.751568 5.702318 -1.254529 6 1 0 -1.101667 6.739834 -1.284213 7 1 0 0.343311 5.720136 -1.283010 8 1 0 -1.099722 5.207884 -2.167882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095394 0.000000 3 H 1.095394 1.768543 0.000000 4 H 1.095394 1.768543 1.768543 0.000000 5 C 1.532955 2.183081 2.183081 2.183081 0.000000 6 H 2.183081 3.095402 2.540575 2.540279 1.095394 7 H 2.183081 2.540575 2.540279 3.095402 1.095394 8 H 2.183081 2.540279 3.095402 2.540575 1.095394 6 7 8 6 H 0.000000 7 H 1.768543 0.000000 8 H 1.768543 1.768543 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 NOp 6 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.766477 2 1 0 -0.510350 0.884378 1.163098 3 1 0 -0.510718 -0.884165 1.163098 4 1 0 1.021069 -0.000212 1.163098 5 6 0 0.000000 0.000000 -0.766477 6 1 0 0.510718 -0.884165 -1.163098 7 1 0 -1.021069 -0.000212 -1.163098 8 1 0 0.510350 0.884378 -1.163098 --------------------------------------------------------------------- Rotational constants (GHZ): 80.1624385 19.8716104 19.8716104 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted cartesian basis functions of B symmetry. There are 30 symmetry adapted basis functions of A symmetry. There are 30 symmetry adapted basis functions of B symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1029273920 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= 5.81D-03 NBF= 30 30 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 30 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\BH3-NH3\EP_ethane.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (?A) (A1) (?B) (?A) (?A) (A1) (?B) (?B) (A1) (?A) (?B) (A1) (A1) (?A) (?B) (?A) (A1) (?B) (A1) (?A) (?B) (A1) (?A) (?B) (A2) (?A) (?B) (?A) (?B) (A2) (?A) (?B) (A2) (?A) (?B) (A2) (A2) (?A) (?B) (A2) (?B) (?A) (?A) (A2) (A2) (?B) (A2) (?B) (?A) (A2) Keep R1 ints in memory in symmetry-blocked form, NReq=2591429. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8387297484 A.U. after 7 cycles NFock= 7 Conv=0.36D-09 -V/T= 2.0109 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000546909 0.000773425 -0.001339625 2 1 -0.000242550 0.000236769 0.000258483 3 1 -0.000241817 -0.000342757 -0.000075803 4 1 0.000304074 -0.000148977 0.000258937 5 6 -0.000546909 -0.000773425 0.001339625 6 1 0.000242421 -0.000236815 -0.000258563 7 1 -0.000304075 0.000149114 -0.000258858 8 1 0.000241946 0.000342666 0.000075804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001339625 RMS 0.000519375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001099830 RMS 0.000320481 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.30D-04 DEPred=-1.07D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 7.0565D-01 9.7460D-02 Trust test= 1.21D+00 RLast= 3.25D-02 DXMaxT set to 4.20D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.05395 0.05395 0.05395 0.05395 Eigenvalues --- 0.11632 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28106 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.40763 RFO step: Lambda=-7.67195685D-06 EMin= 2.36825146D-03 Quartic linear search produced a step of 0.22440. Iteration 1 RMS(Cart)= 0.00173372 RMS(Int)= 0.00000599 Iteration 2 RMS(Cart)= 0.00000488 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000450 ClnCor: largest displacement from symmetrization is 2.40D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07000 -0.00029 0.00084 -0.00124 -0.00040 2.06959 R2 2.07000 -0.00029 0.00084 -0.00124 -0.00040 2.06959 R3 2.07000 -0.00029 0.00084 -0.00124 -0.00040 2.06959 R4 2.89686 -0.00110 -0.00528 -0.00008 -0.00536 2.89151 R5 2.07000 -0.00029 0.00084 -0.00124 -0.00040 2.06959 R6 2.07000 -0.00029 0.00084 -0.00124 -0.00040 2.06959 R7 2.07000 -0.00029 0.00084 -0.00124 -0.00040 2.06959 A1 1.87900 -0.00032 -0.00134 -0.00152 -0.00287 1.87613 A2 1.87900 -0.00032 -0.00134 -0.00152 -0.00287 1.87613 A3 1.94129 0.00030 0.00127 0.00143 0.00269 1.94399 A4 1.87900 -0.00032 -0.00134 -0.00152 -0.00287 1.87613 A5 1.94129 0.00030 0.00127 0.00143 0.00269 1.94399 A6 1.94129 0.00030 0.00127 0.00143 0.00269 1.94399 A7 1.94129 0.00030 0.00127 0.00143 0.00269 1.94399 A8 1.94129 0.00030 0.00127 0.00143 0.00269 1.94399 A9 1.94129 0.00030 0.00127 0.00143 0.00269 1.94399 A10 1.87900 -0.00032 -0.00134 -0.00152 -0.00287 1.87613 A11 1.87900 -0.00032 -0.00134 -0.00152 -0.00287 1.87613 A12 1.87900 -0.00032 -0.00134 -0.00152 -0.00287 1.87613 D1 3.14118 0.00000 0.00025 -0.00076 -0.00051 3.14067 D2 -1.04761 0.00000 0.00025 -0.00076 -0.00051 -1.04812 D3 1.04678 0.00000 0.00025 -0.00076 -0.00051 1.04627 D4 -1.04761 0.00000 0.00025 -0.00076 -0.00051 -1.04812 D5 1.04678 0.00000 0.00025 -0.00076 -0.00051 1.04627 D6 3.14118 0.00000 0.00025 -0.00076 -0.00051 3.14067 D7 1.04678 0.00000 0.00025 -0.00076 -0.00051 1.04627 D8 3.14118 0.00000 0.00025 -0.00076 -0.00051 3.14067 D9 -1.04761 0.00000 0.00025 -0.00076 -0.00051 -1.04812 Item Value Threshold Converged? Maximum Force 0.001100 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.003003 0.001800 NO RMS Displacement 0.001733 0.001200 NO Predicted change in Energy=-8.636832D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262089 4.980351 -0.004034 2 1 0 -0.914041 3.942436 0.027856 3 1 0 -0.914865 5.472282 0.910768 4 1 0 -2.356662 4.961655 0.027339 5 6 0 -0.752041 5.701649 -1.253371 6 1 0 -1.100860 6.739291 -1.285733 7 1 0 0.342531 5.721164 -1.284272 8 1 0 -1.098493 5.209174 -2.168172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095182 0.000000 3 H 1.095182 1.766342 0.000000 4 H 1.095182 1.766342 1.766342 0.000000 5 C 1.530119 2.182342 2.182342 2.182342 0.000000 6 H 2.182342 3.095613 2.542543 2.541887 1.095182 7 H 2.182342 2.542543 2.541887 3.095613 1.095182 8 H 2.182342 2.541887 3.095613 2.542543 1.095182 6 7 8 6 H 0.000000 7 H 1.766342 0.000000 8 H 1.766342 1.766342 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 NOp 6 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.765059 2 1 0 -0.509490 0.883407 1.164353 3 1 0 -0.510308 -0.882935 1.164353 4 1 0 1.019798 -0.000472 1.164353 5 6 0 0.000000 0.000000 -0.765059 6 1 0 0.510308 -0.882935 -1.164353 7 1 0 -1.019798 -0.000472 -1.164353 8 1 0 0.509490 0.883407 -1.164353 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3623301 19.9047151 19.9047151 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted cartesian basis functions of B symmetry. There are 30 symmetry adapted basis functions of A symmetry. There are 30 symmetry adapted basis functions of B symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1336125084 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= 5.79D-03 NBF= 30 30 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 30 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\BH3-NH3\EP_ethane.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (?A) (A1) (?B) (?A) (?A) (A1) (?B) (?B) (A1) (?A) (?B) (A1) (A1) (?A) (?B) (?A) (A1) (?B) (A1) (?A) (?B) (A1) (?A) (?B) (A2) (?A) (?B) (?A) (?B) (A2) (?A) (?B) (A2) (?A) (?B) (A2) (A2) (?A) (?B) (A2) (?B) (?A) (?A) (A2) (A2) (?B) (A2) (?B) (?A) (A2) Keep R1 ints in memory in symmetry-blocked form, NReq=2591429. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8387384654 A.U. after 6 cycles NFock= 6 Conv=0.19D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004631 -0.000006549 0.000011343 2 1 -0.000021304 0.000072811 -0.000003861 3 1 -0.000024069 -0.000031107 -0.000064986 4 1 0.000075748 0.000001251 -0.000005554 5 6 0.000004631 0.000006549 -0.000011343 6 1 0.000024176 -0.000071792 0.000005622 7 1 -0.000075745 -0.000004300 0.000003795 8 1 0.000021194 0.000033137 0.000064984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075748 RMS 0.000038192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077230 RMS 0.000038093 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.72D-06 DEPred=-8.64D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 7.0565D-01 3.3548D-02 Trust test= 1.01D+00 RLast= 1.12D-02 DXMaxT set to 4.20D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.05366 0.05366 0.05366 0.05366 Eigenvalues --- 0.12194 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28610 0.36878 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.72962284D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03011 -0.03011 Iteration 1 RMS(Cart)= 0.00024709 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 9.59D-14 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06959 -0.00008 -0.00001 -0.00019 -0.00020 2.06939 R2 2.06959 -0.00008 -0.00001 -0.00019 -0.00020 2.06939 R3 2.06959 -0.00008 -0.00001 -0.00019 -0.00020 2.06939 R4 2.89151 -0.00008 -0.00016 -0.00008 -0.00024 2.89126 R5 2.06959 -0.00008 -0.00001 -0.00019 -0.00020 2.06939 R6 2.06959 -0.00008 -0.00001 -0.00019 -0.00020 2.06939 R7 2.06959 -0.00008 -0.00001 -0.00019 -0.00020 2.06939 A1 1.87613 0.00000 -0.00009 0.00009 0.00000 1.87613 A2 1.87613 0.00000 -0.00009 0.00009 0.00000 1.87613 A3 1.94399 0.00000 0.00008 -0.00009 0.00000 1.94399 A4 1.87613 0.00000 -0.00009 0.00009 0.00000 1.87613 A5 1.94399 0.00000 0.00008 -0.00009 0.00000 1.94399 A6 1.94399 0.00000 0.00008 -0.00009 0.00000 1.94399 A7 1.94399 0.00000 0.00008 -0.00009 0.00000 1.94399 A8 1.94399 0.00000 0.00008 -0.00009 0.00000 1.94399 A9 1.94399 0.00000 0.00008 -0.00009 0.00000 1.94399 A10 1.87613 0.00000 -0.00009 0.00009 0.00000 1.87613 A11 1.87613 0.00000 -0.00009 0.00009 0.00000 1.87613 A12 1.87613 0.00000 -0.00009 0.00009 0.00000 1.87613 D1 3.14067 0.00000 -0.00002 0.00048 0.00047 3.14113 D2 -1.04812 0.00000 -0.00002 0.00048 0.00047 -1.04766 D3 1.04627 0.00000 -0.00002 0.00048 0.00047 1.04674 D4 -1.04812 0.00000 -0.00002 0.00048 0.00047 -1.04766 D5 1.04627 0.00000 -0.00002 0.00048 0.00047 1.04674 D6 3.14067 0.00000 -0.00002 0.00048 0.00047 3.14113 D7 1.04627 0.00000 -0.00002 0.00048 0.00047 1.04674 D8 3.14067 0.00000 -0.00002 0.00048 0.00047 3.14113 D9 -1.04812 0.00000 -0.00002 0.00048 0.00047 -1.04766 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000456 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-5.801443D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0952 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0952 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0952 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.5301 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0952 -DE/DX = -0.0001 ! ! R6 R(5,7) 1.0952 -DE/DX = -0.0001 ! ! R7 R(5,8) 1.0952 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 107.4943 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.4943 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.3824 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.4943 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.3824 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.3824 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.3824 -DE/DX = 0.0 ! ! A8 A(1,5,7) 111.3824 -DE/DX = 0.0 ! ! A9 A(1,5,8) 111.3824 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.4943 -DE/DX = 0.0 ! ! A11 A(6,5,8) 107.4943 -DE/DX = 0.0 ! ! A12 A(7,5,8) 107.4943 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 179.9469 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -60.0531 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) 59.9469 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -60.0531 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 59.9469 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) 179.9469 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 59.9469 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 179.9469 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) -60.0531 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262089 4.980351 -0.004034 2 1 0 -0.914041 3.942436 0.027856 3 1 0 -0.914865 5.472282 0.910768 4 1 0 -2.356662 4.961655 0.027339 5 6 0 -0.752041 5.701649 -1.253371 6 1 0 -1.100860 6.739291 -1.285733 7 1 0 0.342531 5.721164 -1.284272 8 1 0 -1.098493 5.209174 -2.168172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095182 0.000000 3 H 1.095182 1.766342 0.000000 4 H 1.095182 1.766342 1.766342 0.000000 5 C 1.530119 2.182342 2.182342 2.182342 0.000000 6 H 2.182342 3.095613 2.542543 2.541887 1.095182 7 H 2.182342 2.542543 2.541887 3.095613 1.095182 8 H 2.182342 2.541887 3.095613 2.542543 1.095182 6 7 8 6 H 0.000000 7 H 1.766342 0.000000 8 H 1.766342 1.766342 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 NOp 6 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.765059 2 1 0 -0.509490 0.883407 1.164353 3 1 0 -0.510308 -0.882935 1.164353 4 1 0 1.019798 -0.000472 1.164353 5 6 0 0.000000 0.000000 -0.765059 6 1 0 0.510308 -0.882935 -1.164353 7 1 0 -1.019798 -0.000472 -1.164353 8 1 0 0.509490 0.883407 -1.164353 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3623301 19.9047151 19.9047151 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17265 -10.17244 -0.74765 -0.61192 -0.42941 Alpha occ. eigenvalues -- -0.42941 -0.36313 -0.33916 -0.33916 Alpha virt. eigenvalues -- 0.10498 0.15612 0.16390 0.16390 0.19006 Alpha virt. eigenvalues -- 0.19006 0.24203 0.50804 0.53951 0.53951 Alpha virt. eigenvalues -- 0.61920 0.61920 0.66610 0.86640 0.86640 Alpha virt. eigenvalues -- 0.88157 0.89477 0.89477 0.95352 1.06482 Alpha virt. eigenvalues -- 1.32785 1.32785 1.44062 1.67843 1.67843 Alpha virt. eigenvalues -- 1.86098 2.05741 2.05786 2.06507 2.06507 Alpha virt. eigenvalues -- 2.08733 2.08733 2.26633 2.26633 2.33837 Alpha virt. eigenvalues -- 2.47963 2.47963 2.68992 2.77408 2.79930 Alpha virt. eigenvalues -- 2.79930 2.90604 2.90604 3.14627 3.23726 Alpha virt. eigenvalues -- 3.39672 3.39672 3.52107 3.52107 4.32113 Alpha virt. eigenvalues -- 4.57961 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A2)--O (A1)--O (A2)--O (E)--O Eigenvalues -- -10.17265 -10.17244 -0.74765 -0.61192 -0.42941 1 1 C 1S 0.70203 0.70221 -0.14918 -0.13002 0.00000 2 2S 0.03495 0.03526 0.28617 0.25952 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 4 2PY 0.00000 0.00000 0.00000 0.00000 0.31682 5 2PZ 0.00016 -0.00005 -0.05876 0.12750 0.00000 6 3S -0.00874 -0.01485 0.23306 0.25235 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 0.03677 0.00000 10 4XX -0.00640 -0.00617 -0.00937 -0.00190 -0.00002 11 4YY -0.00640 -0.00617 -0.00937 -0.00190 0.00002 12 4ZZ -0.00676 -0.00611 0.00263 -0.01724 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.01095 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 H 1S -0.00020 0.00001 0.08773 0.11977 0.15446 17 2S 0.00191 0.00179 0.02271 0.05165 0.12510 18 3PX -0.00006 -0.00009 0.00411 0.00473 0.00414 19 3PY 0.00010 0.00015 -0.00713 -0.00820 -0.00128 20 3PZ 0.00000 0.00004 -0.00391 -0.00184 -0.00420 21 3 H 1S -0.00020 0.00001 0.08773 0.11977 -0.15437 22 2S 0.00191 0.00179 0.02271 0.05165 -0.12503 23 3PX -0.00006 -0.00009 0.00412 0.00473 -0.00414 24 3PY -0.00010 -0.00015 0.00713 0.00819 -0.00127 25 3PZ 0.00000 0.00004 -0.00391 -0.00184 0.00420 26 4 H 1S -0.00020 0.00001 0.08773 0.11977 -0.00009 27 2S 0.00191 0.00179 0.02271 0.05165 -0.00008 28 3PX 0.00011 0.00017 -0.00823 -0.00946 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00590 30 3PZ 0.00000 0.00004 -0.00391 -0.00184 0.00000 31 5 C 1S 0.70203 -0.70221 -0.14918 0.13002 0.00000 32 2S 0.03495 -0.03526 0.28617 -0.25952 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 34 2PY 0.00000 0.00000 0.00000 0.00000 0.31682 35 2PZ -0.00016 -0.00005 0.05876 0.12750 0.00000 36 3S -0.00874 0.01485 0.23306 -0.25235 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.13684 39 3PZ 0.00085 0.00220 0.00996 0.03677 0.00000 40 4XX -0.00640 0.00617 -0.00937 0.00190 -0.00002 41 4YY -0.00640 0.00617 -0.00937 0.00190 0.00002 42 4ZZ -0.00676 0.00611 0.00263 0.01724 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.01095 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00094 46 6 H 1S -0.00020 -0.00001 0.08773 -0.11977 -0.15437 47 2S 0.00191 -0.00179 0.02271 -0.05165 -0.12503 48 3PX 0.00006 -0.00009 -0.00412 0.00473 0.00414 49 3PY -0.00010 0.00015 0.00713 -0.00819 -0.00127 50 3PZ 0.00000 0.00004 0.00391 -0.00184 -0.00420 51 7 H 1S -0.00020 -0.00001 0.08773 -0.11977 -0.00009 52 2S 0.00191 -0.00179 0.02271 -0.05165 -0.00008 53 3PX -0.00011 0.00017 0.00823 -0.00946 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00590 55 3PZ 0.00000 0.00004 0.00391 -0.00184 0.00000 56 8 H 1S -0.00020 -0.00001 0.08773 -0.11977 0.15446 57 2S 0.00191 -0.00179 0.02271 -0.05165 0.12510 58 3PX 0.00006 -0.00009 -0.00411 0.00473 -0.00414 59 3PY 0.00010 -0.00015 -0.00713 0.00820 -0.00128 60 3PZ 0.00000 0.00004 0.00391 -0.00184 0.00420 6 7 8 9 10 (E)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.42941 -0.36313 -0.33916 -0.33916 0.10498 1 1 C 1S 0.00000 0.01815 0.00000 0.00000 -0.09867 2 2S 0.00000 -0.04231 0.00000 0.00000 0.12472 3 2PX 0.31682 0.00000 0.31274 -0.00001 0.00000 4 2PY 0.00001 0.00000 0.00001 0.31274 0.00000 5 2PZ 0.00000 0.41136 0.00000 0.00000 0.12529 6 3S 0.00000 -0.05805 0.00000 0.00000 1.58814 7 3PX 0.13684 0.00000 0.14040 -0.00001 0.00000 8 3PY 0.00000 0.00000 0.00001 0.14040 0.00000 9 3PZ 0.00000 0.18566 0.00000 0.00000 0.49075 10 4XX 0.00949 0.01018 0.01341 -0.00002 -0.01366 11 4YY -0.00949 0.01018 -0.01341 0.00002 -0.01366 12 4ZZ 0.00000 -0.01351 0.00000 0.00000 0.00061 13 4XY -0.00002 0.00000 -0.00002 -0.01549 0.00000 14 4XZ 0.00094 0.00000 0.01972 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01972 0.00000 16 2 H 1S -0.08908 0.08229 -0.10826 0.18772 -0.01233 17 2S -0.07214 0.08276 -0.11021 0.19110 -0.78161 18 3PX 0.00351 0.00205 0.00385 0.00436 0.00191 19 3PY 0.00414 -0.00355 0.00436 -0.00120 -0.00332 20 3PZ 0.00242 0.00613 0.00136 -0.00235 0.00302 21 3 H 1S -0.08923 0.08229 -0.10844 -0.18762 -0.01233 22 2S -0.07227 0.08276 -0.11039 -0.19100 -0.78161 23 3PX 0.00351 0.00205 0.00384 -0.00437 0.00192 24 3PY -0.00414 0.00355 -0.00437 -0.00119 0.00332 25 3PZ 0.00243 0.00613 0.00136 0.00235 0.00302 26 4 H 1S 0.17831 0.08229 0.21670 -0.00010 -0.01233 27 2S 0.14441 0.08276 0.22060 -0.00010 -0.78161 28 3PX -0.00366 -0.00410 -0.00372 0.00001 -0.00383 29 3PY 0.00000 0.00000 0.00001 0.00637 0.00000 30 3PZ -0.00485 0.00613 -0.00272 0.00000 0.00302 31 5 C 1S 0.00000 0.01815 0.00000 0.00000 -0.09867 32 2S 0.00000 -0.04231 0.00000 0.00000 0.12472 33 2PX 0.31682 0.00000 -0.31274 -0.00001 0.00000 34 2PY -0.00001 0.00000 0.00001 -0.31274 0.00000 35 2PZ 0.00000 -0.41136 0.00000 0.00000 -0.12529 36 3S 0.00000 -0.05805 0.00000 0.00000 1.58814 37 3PX 0.13684 0.00000 -0.14040 -0.00001 0.00000 38 3PY 0.00000 0.00000 0.00001 -0.14040 0.00000 39 3PZ 0.00000 -0.18566 0.00000 0.00000 -0.49075 40 4XX -0.00949 0.01018 0.01341 0.00002 -0.01366 41 4YY 0.00949 0.01018 -0.01341 -0.00002 -0.01366 42 4ZZ 0.00000 -0.01351 0.00000 0.00000 0.00061 43 4XY -0.00002 0.00000 0.00002 -0.01549 0.00000 44 4XZ -0.00094 0.00000 0.01972 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.01972 0.00000 46 6 H 1S 0.08923 0.08229 -0.10844 0.18762 -0.01233 47 2S 0.07227 0.08276 -0.11039 0.19100 -0.78161 48 3PX 0.00351 -0.00205 -0.00384 -0.00437 -0.00192 49 3PY 0.00414 0.00355 -0.00437 0.00119 0.00332 50 3PZ 0.00243 -0.00613 -0.00136 0.00235 -0.00302 51 7 H 1S -0.17831 0.08229 0.21670 0.00010 -0.01233 52 2S -0.14441 0.08276 0.22060 0.00010 -0.78161 53 3PX -0.00366 0.00410 0.00372 0.00001 0.00383 54 3PY 0.00000 0.00000 0.00001 -0.00637 0.00000 55 3PZ -0.00485 -0.00613 0.00272 0.00000 -0.00302 56 8 H 1S 0.08908 0.08229 -0.10826 -0.18772 -0.01233 57 2S 0.07214 0.08276 -0.11021 -0.19110 -0.78161 58 3PX 0.00351 -0.00205 -0.00385 0.00436 -0.00191 59 3PY -0.00414 -0.00355 0.00436 0.00120 -0.00332 60 3PZ 0.00242 -0.00613 -0.00136 -0.00235 -0.00302 11 12 13 14 15 (A2)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.15612 0.16390 0.16390 0.19006 0.19006 1 1 C 1S -0.13186 0.00000 0.00000 0.00000 0.00000 2 2S 0.12602 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00050 -0.29151 -0.27403 -0.00064 4 2PY 0.00000 -0.29151 -0.00050 -0.00064 0.27403 5 2PZ 0.03005 0.00000 0.00000 0.00000 0.00000 6 3S 2.30169 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00248 -0.76063 -1.26108 -0.00151 8 3PY 0.00000 -0.76063 -0.00248 -0.00151 1.26108 9 3PZ -0.24951 0.00000 0.00000 0.00000 0.00000 10 4XX -0.01088 -0.00004 0.00656 0.01212 0.00002 11 4YY -0.01088 0.00004 -0.00656 -0.01212 -0.00002 12 4ZZ -0.01816 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.00757 -0.00005 -0.00002 0.01400 14 4XZ 0.00000 0.00002 0.02144 -0.01087 0.00005 15 4YZ 0.00000 0.02144 -0.00002 0.00005 0.01087 16 2 H 1S -0.01585 0.08101 -0.04659 -0.02646 -0.04623 17 2S -0.78918 1.02843 -0.59023 -0.66657 -1.16072 18 3PX 0.00212 -0.00288 -0.00341 -0.00731 0.00501 19 3PY -0.00367 -0.00004 -0.00290 -0.00501 0.00151 20 3PZ -0.00308 0.00642 -0.00372 0.00323 0.00555 21 3 H 1S -0.01585 -0.08086 -0.04686 -0.02681 0.04603 22 2S -0.78918 -1.02536 -0.59553 -0.67193 1.15763 23 3PX 0.00212 0.00291 -0.00338 -0.00729 -0.00502 24 3PY 0.00367 -0.00006 0.00289 0.00502 0.00152 25 3PZ -0.00308 -0.00643 -0.00369 0.00319 -0.00558 26 4 H 1S -0.01585 -0.00015 0.09345 0.05326 0.00020 27 2S -0.78918 -0.00306 1.18576 1.33850 0.00309 28 3PX -0.00424 -0.00001 0.00162 0.00138 0.00001 29 3PY 0.00000 -0.00506 -0.00003 -0.00001 0.01019 30 3PZ -0.00308 0.00002 0.00742 -0.00643 0.00002 31 5 C 1S 0.13186 0.00000 0.00000 0.00000 0.00000 32 2S -0.12602 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00050 -0.29151 0.27403 -0.00064 34 2PY 0.00000 -0.29151 0.00050 -0.00064 -0.27403 35 2PZ 0.03005 0.00000 0.00000 0.00000 0.00000 36 3S -2.30169 0.00000 0.00000 0.00000 0.00000 37 3PX 0.00000 -0.00248 -0.76063 1.26108 -0.00151 38 3PY 0.00000 -0.76063 0.00248 -0.00151 -1.26108 39 3PZ -0.24951 0.00000 0.00000 0.00000 0.00000 40 4XX 0.01088 -0.00004 -0.00656 0.01212 -0.00002 41 4YY 0.01088 0.00004 0.00656 -0.01212 0.00002 42 4ZZ 0.01816 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00757 -0.00005 0.00002 0.01400 44 4XZ 0.00000 0.00002 -0.02144 -0.01087 -0.00005 45 4YZ 0.00000 -0.02144 -0.00002 -0.00005 0.01087 46 6 H 1S 0.01585 -0.08086 0.04686 -0.02681 -0.04603 47 2S 0.78918 -1.02536 0.59553 -0.67193 -1.15763 48 3PX 0.00212 -0.00291 -0.00338 0.00729 -0.00502 49 3PY -0.00367 -0.00006 -0.00289 0.00502 -0.00152 50 3PZ -0.00308 0.00643 -0.00369 -0.00319 -0.00558 51 7 H 1S 0.01585 -0.00015 -0.09345 0.05326 -0.00020 52 2S 0.78918 -0.00306 -1.18576 1.33850 -0.00309 53 3PX -0.00424 0.00001 0.00162 -0.00138 0.00001 54 3PY 0.00000 -0.00506 0.00003 -0.00001 -0.01019 55 3PZ -0.00308 -0.00002 0.00742 0.00643 0.00002 56 8 H 1S 0.01585 0.08101 0.04659 -0.02646 0.04623 57 2S 0.78918 1.02843 0.59023 -0.66657 1.16072 58 3PX 0.00212 0.00288 -0.00341 0.00731 0.00501 59 3PY 0.00367 -0.00004 0.00290 -0.00501 -0.00151 60 3PZ -0.00308 -0.00642 -0.00372 -0.00323 0.00555 16 17 18 19 20 (A2)--V (A1)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.24203 0.50804 0.53951 0.53951 0.61920 1 1 C 1S 0.04642 0.01191 0.00000 0.00000 0.00000 2 2S -0.04453 0.04345 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00025 -0.43728 -0.64829 4 2PY 0.00000 0.00000 -0.43728 -0.00025 0.00004 5 2PZ 0.35918 -0.60337 0.00000 0.00000 0.00000 6 3S -0.87241 0.35385 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.00038 0.74321 1.75748 8 3PY 0.00000 0.00000 0.74321 0.00038 0.00012 9 3PZ 1.68013 0.91310 0.00000 0.00000 0.00000 10 4XX -0.01240 -0.02105 0.00008 -0.05057 -0.04434 11 4YY -0.01240 -0.02105 -0.00008 0.05057 0.04434 12 4ZZ 0.02783 0.10958 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.05840 0.00009 0.00009 14 4XZ 0.00000 0.00000 -0.00001 -0.05535 0.01568 15 4YZ 0.00000 0.00000 -0.05535 0.00001 -0.00007 16 2 H 1S -0.05472 -0.11476 -0.36091 0.20813 0.10542 17 2S -0.41558 -0.03417 -0.03104 0.01785 0.27274 18 3PX 0.00252 -0.00400 -0.00045 0.01987 0.02997 19 3PY -0.00437 0.00694 0.02040 -0.00043 -0.00360 20 3PZ 0.01077 0.02325 -0.01469 0.00849 -0.02566 21 3 H 1S -0.05472 -0.11476 0.36070 0.20849 0.10605 22 2S -0.41558 -0.03417 0.03098 0.01795 0.27306 23 3PX 0.00252 -0.00401 0.00044 0.01989 0.02996 24 3PY 0.00437 -0.00694 0.02039 0.00045 0.00359 25 3PZ 0.01077 0.02325 0.01470 0.00847 -0.02565 26 4 H 1S -0.05472 -0.11476 0.00020 -0.41662 -0.21147 27 2S -0.41558 -0.03417 0.00006 -0.03580 -0.54581 28 3PX -0.00505 0.00801 -0.00002 0.02065 0.03619 29 3PY 0.00000 0.00000 0.01963 0.00000 0.00000 30 3PZ 0.01077 0.02325 -0.00001 -0.01696 0.05131 31 5 C 1S -0.04642 0.01191 0.00000 0.00000 0.00000 32 2S 0.04453 0.04345 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.00025 -0.43728 0.64829 34 2PY 0.00000 0.00000 -0.43728 0.00025 0.00004 35 2PZ 0.35918 0.60337 0.00000 0.00000 0.00000 36 3S 0.87241 0.35385 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00038 0.74321 -1.75748 38 3PY 0.00000 0.00000 0.74321 -0.00038 0.00012 39 3PZ 1.68013 -0.91310 0.00000 0.00000 0.00000 40 4XX 0.01240 -0.02105 0.00008 0.05057 -0.04434 41 4YY 0.01240 -0.02105 -0.00008 -0.05057 0.04434 42 4ZZ -0.02783 0.10958 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.05840 0.00009 -0.00009 44 4XZ 0.00000 0.00000 -0.00001 0.05535 0.01568 45 4YZ 0.00000 0.00000 0.05535 0.00001 0.00007 46 6 H 1S 0.05472 -0.11476 0.36070 -0.20849 0.10605 47 2S 0.41558 -0.03417 0.03098 -0.01795 0.27306 48 3PX 0.00252 0.00401 -0.00044 0.01989 -0.02996 49 3PY -0.00437 -0.00694 0.02039 -0.00045 0.00359 50 3PZ 0.01077 -0.02325 -0.01470 0.00847 0.02565 51 7 H 1S 0.05472 -0.11476 0.00020 0.41662 -0.21147 52 2S 0.41558 -0.03417 0.00006 0.03580 -0.54581 53 3PX -0.00505 -0.00801 0.00002 0.02065 -0.03619 54 3PY 0.00000 0.00000 0.01963 0.00000 0.00000 55 3PZ 0.01077 -0.02325 0.00001 -0.01696 -0.05131 56 8 H 1S 0.05472 -0.11476 -0.36091 -0.20813 0.10542 57 2S 0.41558 -0.03417 -0.03104 -0.01785 0.27274 58 3PX 0.00252 0.00400 0.00045 0.01987 -0.02997 59 3PY 0.00437 0.00694 0.02040 0.00043 -0.00360 60 3PZ 0.01077 -0.02325 0.01469 0.00849 0.02566 21 22 23 24 25 (E)--V (A2)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.61920 0.66610 0.86640 0.86640 0.88157 1 1 C 1S 0.00000 -0.04654 0.00000 0.00000 0.05246 2 2S 0.00000 0.31895 0.00000 0.00000 -0.40536 3 2PX -0.00004 0.00000 0.62620 0.00006 0.00000 4 2PY -0.64829 0.00000 -0.00006 0.62620 0.00000 5 2PZ 0.00000 -0.77805 0.00000 0.00000 -0.32606 6 3S 0.00000 -0.93073 0.00000 0.00000 0.71055 7 3PX -0.00012 0.00000 -1.10676 -0.00064 0.00000 8 3PY 1.75748 0.00000 0.00064 -1.10676 0.00000 9 3PZ 0.00000 1.80833 0.00000 0.00000 0.25783 10 4XX 0.00008 0.03045 -0.10032 0.00020 0.07099 11 4YY -0.00008 0.03045 0.10032 -0.00020 0.07099 12 4ZZ 0.00000 -0.07914 0.00000 0.00000 -0.07647 13 4XY 0.05120 0.00000 0.00023 0.11584 0.00000 14 4XZ 0.00007 0.00000 -0.13770 0.00001 0.00000 15 4YZ 0.01568 0.00000 -0.00001 -0.13770 0.00000 16 2 H 1S -0.18332 -0.12770 0.24374 -0.42314 0.47649 17 2S -0.47277 -0.27897 -0.66860 1.15896 -0.45006 18 3PX -0.00360 -0.00242 -0.00184 0.03934 -0.03205 19 3PY 0.03411 0.00420 0.03937 -0.04742 0.05557 20 3PZ 0.04444 -0.01853 0.00928 -0.01611 0.00017 21 3 H 1S 0.18296 -0.12770 0.24458 0.42266 0.47649 22 2S 0.47259 -0.27897 -0.66939 -1.15850 -0.45006 23 3PX 0.00359 -0.00243 -0.00194 -0.03943 -0.03210 24 3PY 0.03412 -0.00420 -0.03940 -0.04732 -0.05555 25 3PZ -0.04444 -0.01853 0.00932 0.01609 0.00017 26 4 H 1S 0.00036 -0.12770 -0.48832 0.00048 0.47649 27 2S 0.00018 -0.27897 1.33799 -0.00045 -0.45006 28 3PX 0.00000 0.00485 -0.07011 0.00004 0.06415 29 3PY 0.02789 0.00000 0.00007 0.02085 -0.00003 30 3PZ 0.00000 -0.01853 -0.01859 0.00002 0.00017 31 5 C 1S 0.00000 0.04654 0.00000 0.00000 0.05246 32 2S 0.00000 -0.31895 0.00000 0.00000 -0.40536 33 2PX -0.00004 0.00000 0.62620 -0.00006 0.00000 34 2PY 0.64829 0.00000 0.00006 0.62620 0.00000 35 2PZ 0.00000 -0.77805 0.00000 0.00000 0.32606 36 3S 0.00000 0.93073 0.00000 0.00000 0.71055 37 3PX -0.00012 0.00000 -1.10676 0.00064 0.00000 38 3PY -1.75748 0.00000 -0.00064 -1.10676 0.00000 39 3PZ 0.00000 1.80833 0.00000 0.00000 -0.25783 40 4XX -0.00008 -0.03045 0.10032 0.00020 0.07099 41 4YY 0.00008 -0.03045 -0.10032 -0.00020 0.07099 42 4ZZ 0.00000 0.07914 0.00000 0.00000 -0.07647 43 4XY 0.05120 0.00000 0.00023 -0.11584 0.00000 44 4XZ -0.00007 0.00000 0.13770 0.00001 0.00000 45 4YZ 0.01568 0.00000 -0.00001 0.13770 0.00000 46 6 H 1S -0.18296 0.12770 -0.24458 0.42266 0.47649 47 2S -0.47259 0.27897 0.66939 -1.15850 -0.45006 48 3PX 0.00359 -0.00243 -0.00194 0.03943 0.03210 49 3PY -0.03412 0.00420 0.03940 -0.04732 -0.05555 50 3PZ -0.04444 -0.01853 0.00932 -0.01609 -0.00017 51 7 H 1S -0.00036 0.12770 0.48832 0.00048 0.47649 52 2S -0.00018 0.27897 -1.33799 -0.00045 -0.45006 53 3PX 0.00000 0.00485 -0.07011 -0.00004 -0.06415 54 3PY -0.02789 0.00000 -0.00007 0.02085 -0.00003 55 3PZ 0.00000 -0.01853 -0.01859 -0.00002 -0.00017 56 8 H 1S 0.18332 0.12770 -0.24374 -0.42314 0.47649 57 2S 0.47277 0.27897 0.66860 1.15896 -0.45006 58 3PX -0.00360 -0.00242 -0.00184 -0.03934 0.03205 59 3PY -0.03411 -0.00420 -0.03937 -0.04742 0.05557 60 3PZ 0.04444 -0.01853 0.00928 0.01611 -0.00017 26 27 28 29 30 (E)--V (E)--V (A2)--V (A1)--V (E)--V Eigenvalues -- 0.89477 0.89477 0.95352 1.06482 1.32785 1 1 C 1S 0.00000 0.00000 0.03726 -0.06227 0.00000 2 2S 0.00000 0.00000 -0.94708 -1.44315 0.00000 3 2PX -0.00024 0.41483 0.00000 0.00000 -0.00009 4 2PY 0.41483 0.00024 0.00000 0.00000 0.01874 5 2PZ 0.00000 0.00000 -0.29740 0.02715 0.00000 6 3S 0.00000 0.00000 2.10105 3.21311 0.00000 7 3PX 0.00049 -0.55977 0.00000 0.00000 0.00041 8 3PY -0.55977 -0.00049 0.00000 0.00000 0.07234 9 3PZ 0.00000 0.00000 0.60085 0.54320 0.00000 10 4XX 0.00025 -0.15593 0.02334 -0.04900 0.00040 11 4YY -0.00025 0.15593 0.02334 -0.04900 -0.00040 12 4ZZ 0.00000 0.00000 -0.05317 -0.14713 0.00000 13 4XY 0.18005 0.00029 0.00000 0.00000 0.26693 14 4XZ 0.00001 -0.06041 0.00000 0.00000 0.00001 15 4YZ -0.06041 -0.00001 0.00000 0.00000 0.42729 16 2 H 1S -0.54707 0.31536 0.38029 -0.18559 -0.05344 17 2S 0.88314 -0.50870 -0.86761 -0.79096 -0.03174 18 3PX 0.04873 0.03273 -0.03178 -0.00605 0.11110 19 3PY -0.02371 0.04872 0.05512 0.01046 0.00078 20 3PZ -0.03044 0.01758 0.01603 -0.01069 0.12098 21 3 H 1S 0.54664 0.31610 0.38029 -0.18559 0.05341 22 2S -0.88212 -0.51047 -0.86761 -0.79096 0.03204 23 3PX -0.04880 0.03259 -0.03184 -0.00604 -0.11120 24 3PY -0.02358 -0.04880 -0.05508 -0.01047 0.00098 25 3PZ 0.03044 0.01757 0.01603 -0.01069 -0.12091 26 4 H 1S 0.00043 -0.63146 0.38029 -0.18559 0.00003 27 2S -0.00102 1.01917 -0.86761 -0.79096 -0.00030 28 3PX 0.00008 -0.05180 0.06362 0.01208 0.00013 29 3PY 0.06081 0.00007 -0.00004 0.00000 0.19340 30 3PZ 0.00000 -0.03515 0.01603 -0.01069 -0.00007 31 5 C 1S 0.00000 0.00000 -0.03726 -0.06227 0.00000 32 2S 0.00000 0.00000 0.94708 -1.44315 0.00000 33 2PX -0.00024 -0.41483 0.00000 0.00000 0.00009 34 2PY -0.41483 0.00024 0.00000 0.00000 0.01874 35 2PZ 0.00000 0.00000 -0.29740 -0.02715 0.00000 36 3S 0.00000 0.00000 -2.10105 3.21311 0.00000 37 3PX 0.00049 0.55977 0.00000 0.00000 -0.00041 38 3PY 0.55977 -0.00049 0.00000 0.00000 0.07234 39 3PZ 0.00000 0.00000 0.60085 -0.54320 0.00000 40 4XX -0.00025 -0.15593 -0.02334 -0.04900 0.00040 41 4YY 0.00025 0.15593 -0.02334 -0.04900 -0.00040 42 4ZZ 0.00000 0.00000 0.05317 -0.14713 0.00000 43 4XY 0.18005 -0.00029 0.00000 0.00000 -0.26693 44 4XZ -0.00001 -0.06041 0.00000 0.00000 0.00001 45 4YZ -0.06041 0.00001 0.00000 0.00000 -0.42729 46 6 H 1S -0.54664 0.31610 -0.38029 -0.18559 0.05341 47 2S 0.88212 -0.51047 0.86761 -0.79096 0.03204 48 3PX -0.04880 -0.03259 -0.03184 0.00604 0.11120 49 3PY 0.02358 -0.04880 0.05508 -0.01047 0.00098 50 3PZ 0.03044 -0.01757 0.01603 0.01069 0.12091 51 7 H 1S -0.00043 -0.63146 -0.38029 -0.18559 0.00003 52 2S 0.00102 1.01917 0.86761 -0.79096 -0.00030 53 3PX 0.00008 0.05180 0.06362 -0.01208 -0.00013 54 3PY -0.06081 0.00007 0.00004 0.00000 0.19340 55 3PZ 0.00000 0.03515 0.01603 0.01069 0.00007 56 8 H 1S 0.54707 0.31536 -0.38029 -0.18559 -0.05344 57 2S -0.88314 -0.50870 0.86761 -0.79096 -0.03174 58 3PX 0.04873 -0.03273 -0.03178 0.00605 -0.11110 59 3PY 0.02371 0.04872 -0.05512 0.01046 0.00078 60 3PZ -0.03044 -0.01758 0.01603 0.01069 -0.12098 31 32 33 34 35 (E)--V (A2)--V (E)--V (E)--V (A1)--V Eigenvalues -- 1.32785 1.44062 1.67843 1.67843 1.86098 1 1 C 1S 0.00000 -0.13155 0.00000 0.00000 0.02663 2 2S 0.00000 -1.54710 0.00000 0.00000 -0.37453 3 2PX 0.01874 0.00000 -0.09115 -0.00001 0.00000 4 2PY 0.00009 0.00000 0.00001 -0.09115 0.00000 5 2PZ 0.00000 0.02020 0.00000 0.00000 0.30893 6 3S 0.00000 5.70882 0.00000 0.00000 0.02326 7 3PX 0.07234 0.00000 0.73725 0.00008 0.00000 8 3PY -0.00041 0.00000 -0.00008 0.73725 0.00000 9 3PZ 0.00000 -1.44147 0.00000 0.00000 -0.45475 10 4XX -0.23117 -0.08536 0.25846 -0.00029 -0.24643 11 4YY 0.23117 -0.08536 -0.25846 0.00029 -0.24643 12 4ZZ 0.00000 -0.00625 0.00000 0.00000 0.60755 13 4XY 0.00046 0.00000 -0.00033 -0.29845 0.00000 14 4XZ 0.42729 0.00000 -0.36385 0.00008 0.00000 15 4YZ -0.00001 0.00000 -0.00008 -0.36385 0.00000 16 2 H 1S 0.03082 -0.46466 0.07881 -0.13654 0.16576 17 2S 0.01867 -0.44775 0.13749 -0.23830 -0.04564 18 3PX 0.12933 0.00249 -0.03504 -0.08766 -0.01482 19 3PY 0.11108 -0.00430 -0.08767 0.06646 0.02569 20 3PZ -0.06976 -0.00236 0.15888 -0.27550 0.13416 21 3 H 1S 0.03087 -0.46466 0.07884 0.13652 0.16576 22 2S 0.01815 -0.44775 0.13763 0.23822 -0.04564 23 3PX 0.12913 0.00248 -0.03484 0.08779 -0.01484 24 3PY -0.11122 0.00431 0.08778 0.06625 -0.02568 25 3PZ -0.06989 -0.00236 0.15915 0.27534 0.13416 26 4 H 1S -0.06169 -0.46466 -0.15765 0.00001 0.16576 27 2S -0.03682 -0.44775 -0.27512 0.00008 -0.04564 28 3PX -0.06329 -0.00497 0.11700 -0.00011 0.02966 29 3PY 0.00010 -0.00001 -0.00012 -0.08559 -0.00001 30 3PZ 0.13965 -0.00236 -0.31803 0.00015 0.13416 31 5 C 1S 0.00000 0.13155 0.00000 0.00000 0.02663 32 2S 0.00000 1.54710 0.00000 0.00000 -0.37453 33 2PX 0.01874 0.00000 0.09115 -0.00001 0.00000 34 2PY -0.00009 0.00000 0.00001 0.09115 0.00000 35 2PZ 0.00000 0.02020 0.00000 0.00000 -0.30893 36 3S 0.00000 -5.70882 0.00000 0.00000 0.02326 37 3PX 0.07234 0.00000 -0.73725 0.00008 0.00000 38 3PY 0.00041 0.00000 -0.00008 -0.73725 0.00000 39 3PZ 0.00000 -1.44147 0.00000 0.00000 0.45475 40 4XX 0.23117 0.08536 0.25846 0.00029 -0.24643 41 4YY -0.23117 0.08536 -0.25846 -0.00029 -0.24643 42 4ZZ 0.00000 0.00625 0.00000 0.00000 0.60755 43 4XY 0.00046 0.00000 0.00033 -0.29845 0.00000 44 4XZ -0.42729 0.00000 -0.36385 -0.00008 0.00000 45 4YZ -0.00001 0.00000 0.00008 -0.36385 0.00000 46 6 H 1S -0.03087 0.46466 0.07884 -0.13652 0.16576 47 2S -0.01815 0.44775 0.13763 -0.23822 -0.04564 48 3PX 0.12913 0.00248 0.03484 0.08779 0.01484 49 3PY 0.11122 -0.00431 0.08778 -0.06625 -0.02568 50 3PZ -0.06989 -0.00236 -0.15915 0.27534 -0.13416 51 7 H 1S 0.06169 0.46466 -0.15765 -0.00001 0.16576 52 2S 0.03682 0.44775 -0.27512 -0.00008 -0.04564 53 3PX -0.06329 -0.00497 -0.11700 -0.00011 -0.02966 54 3PY -0.00010 0.00001 -0.00012 0.08559 -0.00001 55 3PZ 0.13965 -0.00236 0.31803 0.00015 -0.13416 56 8 H 1S -0.03082 0.46466 0.07881 0.13654 0.16576 57 2S -0.01867 0.44775 0.13749 0.23830 -0.04564 58 3PX 0.12933 0.00249 0.03504 -0.08766 0.01482 59 3PY -0.11108 0.00430 -0.08767 -0.06646 0.02569 60 3PZ -0.06976 -0.00236 -0.15888 -0.27550 -0.13416 36 37 38 39 40 (A1)--V (A2)--V (E)--V (E)--V (E)--V Eigenvalues -- 2.05741 2.05786 2.06507 2.06507 2.08733 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00008 -0.00010 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.00035 0.07036 -0.10846 4 2PY 0.00000 0.00000 0.07036 0.00035 -0.00028 5 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 6 3S -0.00014 0.00029 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00220 -0.23293 0.68373 8 3PY 0.00000 0.00000 -0.23293 -0.00220 0.00081 9 3PZ -0.00003 -0.00001 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00179 -0.31289 0.40046 11 4YY 0.00000 0.00000 -0.00179 0.31289 -0.40046 12 4ZZ -0.00001 0.00001 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.36130 0.00207 -0.00177 14 4XZ 0.00000 0.00000 0.00072 -0.35426 0.18568 15 4YZ 0.00000 0.00000 -0.35426 -0.00072 0.00112 16 2 H 1S 0.00000 0.00000 0.34427 -0.19682 0.22362 17 2S 0.00005 -0.00006 -0.11427 0.06597 0.00518 18 3PX -0.35643 -0.35643 -0.03010 0.18687 -0.18641 19 3PY -0.20556 -0.20557 0.22153 -0.02880 0.05202 20 3PZ 0.00000 0.00000 0.09602 -0.05588 -0.06019 21 3 H 1S 0.00000 0.00000 -0.34259 -0.19974 0.22616 22 2S 0.00005 -0.00006 0.11427 0.06597 0.00448 23 3PX 0.35623 0.35624 0.02908 0.18736 -0.18665 24 3PY -0.20590 -0.20589 0.22104 0.03038 -0.05369 25 3PZ 0.00000 0.00000 -0.09640 -0.05521 -0.05967 26 4 H 1S 0.00000 0.00000 -0.00168 0.39656 -0.44978 27 2S 0.00005 -0.00006 0.00000 -0.13195 -0.00966 28 3PX 0.00020 0.00018 -0.00093 0.23837 -0.27808 29 3PY 0.41146 0.41146 0.17003 0.00037 -0.00062 30 3PZ 0.00000 0.00000 0.00038 0.11109 0.11986 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00008 0.00010 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00035 0.07036 0.10846 34 2PY 0.00000 0.00000 0.07036 -0.00035 -0.00028 35 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 36 3S -0.00014 -0.00029 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00220 -0.23293 -0.68373 38 3PY 0.00000 0.00000 -0.23293 0.00220 0.00081 39 3PZ 0.00003 -0.00001 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00179 0.31289 0.40046 41 4YY 0.00000 0.00000 -0.00179 -0.31289 -0.40046 42 4ZZ -0.00001 -0.00001 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.36130 0.00207 0.00177 44 4XZ 0.00000 0.00000 0.00072 0.35426 0.18568 45 4YZ 0.00000 0.00000 0.35426 -0.00072 -0.00112 46 6 H 1S 0.00000 0.00000 -0.34259 0.19974 0.22616 47 2S 0.00005 0.00006 0.11427 -0.06597 0.00448 48 3PX -0.35623 0.35624 -0.02908 0.18736 0.18665 49 3PY -0.20590 0.20589 0.22104 -0.03038 -0.05369 50 3PZ 0.00000 0.00000 0.09640 -0.05521 0.05967 51 7 H 1S 0.00000 0.00000 -0.00168 -0.39656 -0.44978 52 2S 0.00005 0.00006 0.00000 0.13195 -0.00966 53 3PX -0.00020 0.00018 0.00093 0.23837 0.27808 54 3PY 0.41146 -0.41146 0.17003 -0.00037 -0.00062 55 3PZ 0.00000 0.00000 -0.00038 0.11109 -0.11986 56 8 H 1S 0.00000 0.00000 0.34427 0.19682 0.22362 57 2S 0.00005 0.00006 -0.11427 -0.06597 0.00518 58 3PX 0.35643 -0.35643 0.03010 0.18687 0.18641 59 3PY -0.20556 0.20557 0.22153 0.02880 0.05202 60 3PZ 0.00000 0.00000 -0.09602 -0.05588 0.06019 41 42 43 44 45 (E)--V (E)--V (E)--V (A2)--V (E)--V Eigenvalues -- 2.08733 2.26633 2.26633 2.33837 2.47963 1 1 C 1S 0.00000 0.00000 0.00000 -0.08108 0.00000 2 2S 0.00000 0.00000 0.00000 -0.01963 0.00000 3 2PX 0.00028 -0.00006 -0.09022 0.00000 0.12457 4 2PY -0.10846 -0.09022 0.00006 0.00000 -0.00007 5 2PZ 0.00000 0.00000 0.00000 -0.26003 0.00000 6 3S 0.00000 0.00000 0.00000 1.96984 0.00000 7 3PX -0.00081 -0.00006 0.34397 0.00000 0.66408 8 3PY 0.68373 0.34397 0.00006 0.00000 0.00017 9 3PZ 0.00000 0.00000 0.00000 -1.43160 0.00000 10 4XX -0.00153 0.00001 -0.00776 -0.30385 -0.13109 11 4YY 0.00153 -0.00001 0.00776 -0.30385 0.13109 12 4ZZ 0.00000 0.00000 0.00000 0.53681 0.00000 13 4XY -0.46241 0.00896 0.00001 0.00000 0.00016 14 4XZ -0.00112 0.00007 -0.20024 0.00000 -0.38640 15 4YZ 0.18568 -0.20024 -0.00007 0.00000 -0.00015 16 2 H 1S -0.39026 0.02355 -0.01368 -0.00187 0.00078 17 2S -0.00817 -0.22492 0.12983 0.01971 0.18171 18 3PX 0.05355 -0.00024 -0.22693 0.00481 -0.33795 19 3PY -0.24768 -0.22638 -0.00044 -0.00834 -0.20521 20 3PZ 0.10365 0.44021 -0.25379 0.33192 -0.16215 21 3 H 1S 0.38879 -0.02362 -0.01356 -0.00187 0.00066 22 2S 0.00857 0.22489 0.12987 0.01971 0.18243 23 3PX -0.05216 0.00051 -0.22681 0.00482 -0.33772 24 3PY -0.24744 -0.22650 0.00031 0.00834 0.20541 25 3PZ -0.10395 -0.43989 -0.25434 0.33192 -0.16281 26 4 H 1S 0.00147 0.00007 0.02724 -0.00187 -0.00144 27 2S -0.00040 0.00002 -0.25970 0.01971 -0.36414 28 3PX 0.00090 0.00003 -0.22622 -0.00963 0.01777 29 3PY -0.15601 -0.22709 -0.00017 0.00001 -0.00011 30 3PZ 0.00030 -0.00032 0.50813 0.33192 0.32496 31 5 C 1S 0.00000 0.00000 0.00000 0.08108 0.00000 32 2S 0.00000 0.00000 0.00000 0.01963 0.00000 33 2PX 0.00028 0.00006 -0.09022 0.00000 -0.12457 34 2PY 0.10846 -0.09022 -0.00006 0.00000 -0.00007 35 2PZ 0.00000 0.00000 0.00000 -0.26003 0.00000 36 3S 0.00000 0.00000 0.00000 -1.96984 0.00000 37 3PX -0.00081 0.00006 0.34397 0.00000 -0.66408 38 3PY -0.68373 0.34397 -0.00006 0.00000 0.00017 39 3PZ 0.00000 0.00000 0.00000 -1.43160 0.00000 40 4XX 0.00153 0.00001 0.00776 0.30385 -0.13109 41 4YY -0.00153 -0.00001 -0.00776 0.30385 0.13109 42 4ZZ 0.00000 0.00000 0.00000 -0.53681 0.00000 43 4XY -0.46241 -0.00896 0.00001 0.00000 -0.00016 44 4XZ 0.00112 0.00007 0.20024 0.00000 -0.38640 45 4YZ 0.18568 0.20024 -0.00007 0.00000 0.00015 46 6 H 1S -0.38879 -0.02362 0.01356 0.00187 0.00066 47 2S -0.00857 0.22489 -0.12987 -0.01971 0.18243 48 3PX -0.05216 -0.00051 -0.22681 0.00482 0.33772 49 3PY 0.24744 -0.22650 -0.00031 -0.00834 0.20541 50 3PZ -0.10395 0.43989 -0.25434 0.33192 0.16281 51 7 H 1S -0.00147 0.00007 -0.02724 0.00187 -0.00144 52 2S 0.00040 0.00002 0.25970 -0.01971 -0.36414 53 3PX 0.00090 -0.00003 -0.22622 -0.00963 -0.01777 54 3PY 0.15601 -0.22709 0.00017 -0.00001 -0.00011 55 3PZ 0.00030 0.00032 0.50813 0.33192 -0.32496 56 8 H 1S 0.39026 0.02355 0.01368 0.00187 0.00078 57 2S 0.00817 -0.22492 -0.12983 -0.01971 0.18171 58 3PX 0.05355 0.00024 -0.22693 0.00481 0.33795 59 3PY 0.24768 -0.22638 0.00044 0.00834 -0.20521 60 3PZ 0.10365 -0.44021 -0.25379 0.33192 0.16215 46 47 48 49 50 (E)--V (A1)--V (A2)--V (E)--V (E)--V Eigenvalues -- 2.47963 2.68992 2.77408 2.79930 2.79930 1 1 C 1S 0.00000 0.01414 -0.03942 0.00000 0.00000 2 2S 0.00000 -0.04738 0.25528 0.00000 0.00000 3 2PX 0.00007 0.00000 0.00000 -0.00033 -0.13067 4 2PY 0.12457 0.00000 0.00000 -0.13067 0.00033 5 2PZ 0.00000 -0.06000 -0.08150 0.00000 0.00000 6 3S 0.00000 -0.39941 0.13320 0.00000 0.00000 7 3PX -0.00017 0.00000 0.00000 -0.00003 -0.26399 8 3PY 0.66408 0.00000 0.00000 -0.26399 0.00003 9 3PZ 0.00000 -0.38617 0.36334 0.00000 0.00000 10 4XX 0.00013 0.20682 -0.33861 -0.00087 0.39126 11 4YY -0.00013 0.20682 -0.33861 0.00087 -0.39126 12 4ZZ 0.00000 -0.27688 0.63288 0.00000 0.00000 13 4XY 0.15137 0.00000 0.00000 -0.45178 -0.00100 14 4XZ 0.00015 0.00000 0.00000 0.00038 -0.30700 15 4YZ -0.38640 0.00000 0.00000 -0.30700 -0.00038 16 2 H 1S -0.00121 0.01634 0.02489 0.00192 -0.00118 17 2S -0.31556 0.11876 -0.17555 0.21467 -0.12405 18 3PX -0.20527 0.08942 -0.12607 0.32150 0.36210 19 3PY -0.10065 -0.15505 0.21859 -0.01030 0.32202 20 3PZ 0.28162 0.41918 -0.28628 0.10462 -0.05977 21 3 H 1S 0.00128 0.01634 0.02489 -0.00198 -0.00107 22 2S 0.31514 0.11876 -0.17555 -0.21476 -0.12389 23 3PX 0.20535 0.08957 -0.12627 -0.32239 0.36146 24 3PY -0.10089 0.15497 -0.21847 -0.00965 -0.32187 25 3PZ -0.28124 0.41918 -0.28628 -0.10407 -0.06072 26 4 H 1S -0.00007 0.01634 0.02489 0.00006 0.00225 27 2S 0.00042 0.11876 -0.17555 0.00009 0.24794 28 3PX -0.00017 -0.17899 0.25234 0.00011 -0.19585 29 3PY -0.45637 0.00009 -0.00011 0.54766 0.00063 30 3PZ -0.00038 0.41918 -0.28628 -0.00055 0.12049 31 5 C 1S 0.00000 0.01414 0.03942 0.00000 0.00000 32 2S 0.00000 -0.04738 -0.25528 0.00000 0.00000 33 2PX 0.00007 0.00000 0.00000 0.00033 -0.13067 34 2PY -0.12457 0.00000 0.00000 -0.13067 -0.00033 35 2PZ 0.00000 0.06000 -0.08150 0.00000 0.00000 36 3S 0.00000 -0.39941 -0.13320 0.00000 0.00000 37 3PX -0.00017 0.00000 0.00000 0.00003 -0.26399 38 3PY -0.66408 0.00000 0.00000 -0.26399 -0.00003 39 3PZ 0.00000 0.38617 0.36334 0.00000 0.00000 40 4XX -0.00013 0.20682 0.33861 -0.00087 -0.39126 41 4YY 0.00013 0.20682 0.33861 0.00087 0.39126 42 4ZZ 0.00000 -0.27688 -0.63288 0.00000 0.00000 43 4XY 0.15137 0.00000 0.00000 0.45178 -0.00100 44 4XZ -0.00015 0.00000 0.00000 0.00038 0.30700 45 4YZ -0.38640 0.00000 0.00000 0.30700 -0.00038 46 6 H 1S -0.00128 0.01634 -0.02489 -0.00198 0.00107 47 2S -0.31514 0.11876 0.17555 -0.21476 0.12389 48 3PX 0.20535 -0.08957 -0.12627 0.32239 0.36146 49 3PY 0.10089 0.15497 0.21847 -0.00965 0.32187 50 3PZ -0.28124 -0.41918 -0.28628 0.10407 -0.06072 51 7 H 1S 0.00007 0.01634 -0.02489 0.00006 -0.00225 52 2S -0.00042 0.11876 0.17555 0.00009 -0.24794 53 3PX -0.00017 0.17899 0.25234 -0.00011 -0.19585 54 3PY 0.45637 0.00009 0.00011 0.54766 -0.00063 55 3PZ -0.00038 -0.41918 -0.28628 0.00055 0.12049 56 8 H 1S 0.00121 0.01634 -0.02489 0.00192 0.00118 57 2S 0.31556 0.11876 0.17555 0.21467 0.12405 58 3PX -0.20527 -0.08942 -0.12607 -0.32150 0.36210 59 3PY 0.10065 -0.15505 -0.21859 -0.01030 -0.32202 60 3PZ 0.28162 -0.41918 -0.28628 -0.10462 -0.05977 51 52 53 54 55 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 2.90604 2.90604 3.14627 3.23726 3.39672 1 1 C 1S 0.00000 0.00000 -0.08891 0.06963 0.00000 2 2S 0.00000 0.00000 0.62593 -0.55929 0.00000 3 2PX 0.21107 -0.00027 0.00000 0.00000 0.59204 4 2PY -0.00027 -0.21107 0.00000 0.00000 -0.00082 5 2PZ 0.00000 0.00000 0.27317 -0.45782 0.00000 6 3S 0.00000 0.00000 0.67383 -0.44814 0.00000 7 3PX -0.21459 -0.00033 0.00000 0.00000 0.50379 8 3PY -0.00033 0.21459 0.00000 0.00000 -0.00053 9 3PZ 0.00000 0.00000 0.17673 -0.45291 0.00000 10 4XX 0.42023 0.00087 0.10461 -0.23439 0.45717 11 4YY -0.42023 -0.00087 0.10461 -0.23439 -0.45717 12 4ZZ 0.00000 0.00000 -0.33115 0.69227 0.00000 13 4XY -0.00100 0.48524 0.00000 0.00000 0.00009 14 4XZ -0.40918 -0.00037 0.00000 0.00000 0.65260 15 4YZ -0.00037 0.40918 0.00000 0.00000 -0.00064 16 2 H 1S 0.02462 0.04248 -0.24323 0.24547 0.27061 17 2S -0.00955 -0.01724 -0.24429 0.30440 0.19117 18 3PX 0.34864 -0.14970 -0.24980 0.23807 0.10432 19 3PY 0.14984 -0.17434 0.43314 -0.41278 -0.38018 20 3PZ -0.19819 -0.34363 0.19431 -0.20299 -0.09099 21 3 H 1S 0.02448 -0.04256 -0.24323 0.24547 0.26983 22 2S -0.01015 0.01689 -0.24429 0.30440 0.19057 23 3PX 0.34762 0.15042 -0.25021 0.23844 0.10413 24 3PY -0.15029 -0.17536 -0.43290 0.41256 0.37914 25 3PZ -0.19850 0.34345 0.19431 -0.20299 -0.09038 26 4 H 1S -0.04910 0.00008 -0.24323 0.24547 -0.54044 27 2S 0.01970 0.00035 -0.24429 0.30440 -0.38174 28 3PX 0.08822 -0.00052 0.50001 -0.47651 0.76181 29 3PY 0.00066 -0.43477 -0.00024 0.00021 -0.00035 30 3PZ 0.39669 0.00018 0.19431 -0.20299 0.18137 31 5 C 1S 0.00000 0.00000 -0.08891 -0.06963 0.00000 32 2S 0.00000 0.00000 0.62593 0.55929 0.00000 33 2PX -0.21107 -0.00027 0.00000 0.00000 -0.59204 34 2PY -0.00027 0.21107 0.00000 0.00000 -0.00082 35 2PZ 0.00000 0.00000 -0.27317 -0.45782 0.00000 36 3S 0.00000 0.00000 0.67383 0.44814 0.00000 37 3PX 0.21459 -0.00033 0.00000 0.00000 -0.50379 38 3PY -0.00033 -0.21459 0.00000 0.00000 -0.00053 39 3PZ 0.00000 0.00000 -0.17673 -0.45291 0.00000 40 4XX 0.42023 -0.00087 0.10461 0.23439 0.45717 41 4YY -0.42023 0.00087 0.10461 0.23439 -0.45717 42 4ZZ 0.00000 0.00000 -0.33115 -0.69227 0.00000 43 4XY 0.00100 0.48524 0.00000 0.00000 -0.00009 44 4XZ -0.40918 0.00037 0.00000 0.00000 0.65260 45 4YZ 0.00037 0.40918 0.00000 0.00000 0.00064 46 6 H 1S 0.02448 0.04256 -0.24323 -0.24547 0.26983 47 2S -0.01015 -0.01689 -0.24429 -0.30440 0.19057 48 3PX -0.34762 0.15042 0.25021 0.23844 -0.10413 49 3PY -0.15029 0.17536 -0.43290 -0.41256 0.37914 50 3PZ 0.19850 0.34345 -0.19431 -0.20299 0.09038 51 7 H 1S -0.04910 -0.00008 -0.24323 -0.24547 -0.54044 52 2S 0.01970 -0.00035 -0.24429 -0.30440 -0.38174 53 3PX -0.08822 -0.00052 -0.50001 -0.47651 -0.76181 54 3PY 0.00066 0.43477 -0.00024 -0.00021 -0.00035 55 3PZ -0.39669 0.00018 -0.19431 -0.20299 -0.18137 56 8 H 1S 0.02462 -0.04248 -0.24323 -0.24547 0.27061 57 2S -0.00955 0.01724 -0.24429 -0.30440 0.19117 58 3PX -0.34864 -0.14970 0.24980 0.23807 -0.10432 59 3PY 0.14984 0.17434 0.43314 0.41278 -0.38018 60 3PZ 0.19819 -0.34363 -0.19431 -0.20299 0.09099 56 57 58 59 60 (E)--V (E)--V (E)--V (A1)--V (A2)--V Eigenvalues -- 3.39672 3.52107 3.52107 4.32113 4.57961 1 1 C 1S 0.00000 0.00000 0.00000 -0.34263 -0.34673 2 2S 0.00000 0.00000 0.00000 1.97135 1.96443 3 2PX 0.00082 -0.00080 0.61007 0.00000 0.00000 4 2PY 0.59204 -0.61007 -0.00080 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.16165 -0.03945 6 3S 0.00000 0.00000 0.00000 1.23293 2.25737 7 3PX 0.00053 -0.00080 0.43318 0.00000 0.00000 8 3PY 0.50379 -0.43318 -0.00080 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.05302 -0.36837 10 4XX 0.00007 0.00009 0.63226 -1.49739 -1.47169 11 4YY -0.00007 -0.00009 -0.63226 -1.49739 -1.47169 12 4ZZ 0.00000 0.00000 0.00000 -1.18269 -1.51481 13 4XY -0.52789 0.73007 -0.00010 0.00000 0.00000 14 4XZ 0.00064 -0.00077 0.46779 0.00000 0.00000 15 4YZ 0.65260 -0.46779 -0.00077 0.00000 0.00000 16 2 H 1S -0.46781 0.48441 0.28027 0.20953 0.13826 17 2S -0.33042 0.37270 0.21565 -0.27813 -0.25708 18 3PX -0.37926 0.30773 0.19658 0.10883 0.10976 19 3PY 0.54252 -0.55202 -0.30869 -0.18870 -0.19033 20 3PZ 0.15689 -0.31258 -0.18066 -0.05307 -0.07762 21 3 H 1S 0.46826 -0.48493 0.27938 0.20953 0.13826 22 2S 0.33077 -0.37311 0.21495 -0.27813 -0.25708 23 3PX 0.38006 -0.30850 0.19624 0.10900 0.10995 24 3PY 0.54272 -0.55236 0.30753 0.18860 0.19022 25 3PZ -0.15725 0.31274 -0.18037 -0.05307 -0.07762 26 4 H 1S -0.00045 0.00051 -0.55965 0.20953 0.13826 27 2S -0.00035 0.00040 -0.43059 -0.27813 -0.25708 28 3PX 0.00057 -0.00068 0.73008 -0.21783 -0.21971 29 3PY -0.11497 -0.01852 -0.00029 0.00010 0.00011 30 3PZ 0.00035 -0.00017 0.36103 -0.05307 -0.07762 31 5 C 1S 0.00000 0.00000 0.00000 -0.34263 0.34673 32 2S 0.00000 0.00000 0.00000 1.97135 -1.96443 33 2PX 0.00082 0.00080 0.61007 0.00000 0.00000 34 2PY -0.59204 -0.61007 0.00080 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.16165 -0.03945 36 3S 0.00000 0.00000 0.00000 1.23293 -2.25737 37 3PX 0.00053 0.00080 0.43318 0.00000 0.00000 38 3PY -0.50379 -0.43318 0.00080 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.05302 -0.36837 40 4XX -0.00007 0.00009 -0.63226 -1.49739 1.47169 41 4YY 0.00007 -0.00009 0.63226 -1.49739 1.47169 42 4ZZ 0.00000 0.00000 0.00000 -1.18269 1.51481 43 4XY -0.52789 -0.73007 -0.00010 0.00000 0.00000 44 4XZ -0.00064 -0.00077 -0.46779 0.00000 0.00000 45 4YZ 0.65260 0.46779 -0.00077 0.00000 0.00000 46 6 H 1S -0.46826 -0.48493 -0.27938 0.20953 -0.13826 47 2S -0.33077 -0.37311 -0.21495 -0.27813 0.25708 48 3PX 0.38006 0.30850 0.19624 -0.10900 0.10995 49 3PY -0.54272 -0.55236 -0.30753 0.18860 -0.19022 50 3PZ -0.15725 -0.31274 -0.18037 0.05307 -0.07762 51 7 H 1S 0.00045 0.00051 0.55965 0.20953 -0.13826 52 2S 0.00035 0.00040 0.43059 -0.27813 0.25708 53 3PX 0.00057 0.00068 0.73008 0.21783 -0.21971 54 3PY 0.11497 -0.01852 0.00029 0.00010 -0.00011 55 3PZ 0.00035 0.00017 0.36103 0.05307 -0.07762 56 8 H 1S 0.46781 0.48441 -0.28027 0.20953 -0.13826 57 2S 0.33042 0.37270 -0.21565 -0.27813 0.25708 58 3PX -0.37926 -0.30773 0.19658 -0.10883 0.10976 59 3PY -0.54252 -0.55202 0.30869 -0.18870 0.19033 60 3PZ 0.15689 0.31258 -0.18066 0.05307 -0.07762 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05086 2 2S -0.05581 0.30700 3 2PX 0.00000 0.00000 0.39636 4 2PY 0.00000 0.00000 0.00000 0.39636 5 2PZ -0.00053 -0.00225 0.00000 0.00000 0.37785 6 3S -0.17040 0.26763 0.00000 0.00000 -0.01080 7 3PX 0.00000 0.00000 0.17453 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.17453 0.00000 9 3PZ 0.00205 -0.00223 0.00000 0.00000 0.16329 10 4XX -0.01398 -0.00810 0.01440 -0.00002 0.00899 11 4YY -0.01398 -0.00810 -0.01440 0.00002 0.00899 12 4ZZ -0.01486 -0.00720 0.00000 0.00000 -0.01582 13 4XY 0.00000 0.00000 -0.00002 -0.01663 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 H 1S -0.05459 0.10540 -0.12416 0.21529 0.08793 17 2S -0.01200 0.03306 -0.11465 0.19879 0.07859 18 3PX -0.00258 0.00462 0.00463 0.00535 0.00241 19 3PY 0.00448 -0.00802 0.00535 -0.00156 -0.00417 20 3PZ 0.00192 -0.00371 0.00238 -0.00413 0.00503 21 3 H 1S -0.05459 0.10540 -0.12436 -0.21517 0.08793 22 2S -0.01200 0.03306 -0.11483 -0.19869 0.07859 23 3PX -0.00259 0.00463 0.00462 -0.00536 0.00241 24 3PY -0.00447 0.00801 -0.00536 -0.00155 0.00417 25 3PZ 0.00192 -0.00371 0.00239 0.00413 0.00503 26 4 H 1S -0.05459 0.10540 0.24853 -0.00011 0.08793 27 2S -0.01200 0.03306 0.22949 -0.00010 0.07859 28 3PX 0.00517 -0.00926 -0.00465 0.00001 -0.00481 29 3PY 0.00000 0.00000 0.00001 0.00772 0.00000 30 3PZ 0.00192 -0.00371 -0.00477 0.00000 0.00503 31 5 C 1S 0.01088 -0.01989 0.00000 0.00000 0.06592 32 2S -0.01989 0.03262 0.00000 0.00000 -0.13460 33 2PX 0.00000 0.00000 0.00514 -0.00001 0.00000 34 2PY 0.00000 0.00000 0.00001 0.00514 0.00000 35 2PZ -0.06592 0.13460 0.00000 0.00000 -0.31282 36 3S 0.00256 0.00776 0.00000 0.00000 -0.13950 37 3PX 0.00000 0.00000 -0.00111 -0.00001 0.00000 38 3PY 0.00000 0.00000 0.00001 -0.00111 0.00000 39 3PZ -0.01499 0.04071 0.00000 0.00000 -0.14454 40 4XX 0.00235 -0.00525 0.00238 0.00000 0.00996 41 4YY 0.00235 -0.00525 -0.00238 0.00000 0.00996 42 4ZZ -0.00666 0.01155 0.00000 0.00000 -0.00703 43 4XY 0.00000 0.00000 0.00000 -0.00275 0.00000 44 4XZ 0.00000 0.00000 0.01174 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.01174 0.00000 46 6 H 1S 0.00766 -0.01893 -0.01129 0.01953 0.02685 47 2S 0.00982 -0.02081 -0.02325 0.04024 0.05225 48 3PX -0.00012 0.00027 -0.00018 -0.00011 0.00001 49 3PY 0.00021 -0.00047 -0.00011 -0.00006 -0.00001 50 3PZ -0.00086 0.00180 0.00069 -0.00119 -0.00597 51 7 H 1S 0.00766 -0.01893 0.02256 0.00001 0.02685 52 2S 0.00982 -0.02081 0.04648 0.00002 0.05225 53 3PX 0.00024 -0.00054 0.00000 0.00000 -0.00001 54 3PY 0.00000 0.00000 0.00000 -0.00024 0.00000 55 3PZ -0.00086 0.00180 -0.00137 0.00000 -0.00597 56 8 H 1S 0.00766 -0.01893 -0.01127 -0.01954 0.02685 57 2S 0.00982 -0.02081 -0.02322 -0.04026 0.05225 58 3PX -0.00012 0.00027 -0.00018 0.00011 0.00001 59 3PY -0.00021 0.00047 0.00011 -0.00006 0.00001 60 3PZ -0.00086 0.00180 0.00069 0.00119 -0.00597 6 7 8 9 10 6 3S 0.24334 7 3PX 0.00000 0.07688 8 3PY 0.00000 0.00000 0.07688 9 3PZ -0.00769 0.00000 0.00000 0.07186 10 4XX -0.00622 0.00636 -0.00001 0.00381 0.00109 11 4YY -0.00622 -0.00636 0.00001 0.00381 0.00001 12 4ZZ -0.00561 0.00000 0.00000 -0.00635 -0.00010 13 4XY 0.00000 -0.00001 -0.00735 0.00000 0.00000 14 4XZ 0.00000 0.00580 0.00000 0.00000 0.00055 15 4YZ 0.00000 0.00000 0.00580 0.00000 0.00000 16 2 H 1S 0.09179 -0.05478 0.09498 0.03762 -0.00503 17 2S 0.02696 -0.05070 0.08790 0.03408 -0.00332 18 3PX 0.00407 0.00204 0.00236 0.00103 0.00012 19 3PY -0.00706 0.00236 -0.00069 -0.00178 0.00029 20 3PZ -0.00346 0.00104 -0.00181 0.00222 0.00029 21 3 H 1S 0.09179 -0.05487 -0.09494 0.03762 -0.00501 22 2S 0.02696 -0.05077 -0.08785 0.03408 -0.00331 23 3PX 0.00408 0.00204 -0.00236 0.00103 0.00012 24 3PY 0.00705 -0.00236 -0.00068 0.00178 -0.00029 25 3PZ -0.00346 0.00105 0.00181 0.00222 0.00029 26 4 H 1S 0.09179 0.10965 -0.00005 0.03762 0.00877 27 2S 0.02696 0.10147 -0.00004 0.03408 0.00967 28 3PX -0.00814 -0.00205 0.00000 -0.00205 -0.00007 29 3PY 0.00000 0.00000 0.00340 0.00000 0.00000 30 3PZ -0.00346 -0.00209 0.00000 0.00222 0.00004 31 5 C 1S 0.00256 0.00000 0.00000 0.01499 0.00235 32 2S 0.00776 0.00000 0.00000 -0.04071 -0.00525 33 2PX 0.00000 -0.00111 -0.00001 0.00000 -0.00238 34 2PY 0.00000 0.00001 -0.00111 0.00000 0.00000 35 2PZ 0.13950 0.00000 0.00000 -0.14454 -0.00996 36 3S -0.01228 0.00000 0.00000 -0.04467 -0.00466 37 3PX 0.00000 -0.00197 -0.00001 0.00000 -0.00117 38 3PY 0.00000 0.00001 -0.00197 0.00000 0.00000 39 3PZ 0.04467 0.00000 0.00000 -0.06643 -0.00415 40 4XX -0.00466 0.00117 0.00000 0.00415 0.00056 41 4YY -0.00466 -0.00117 0.00000 0.00415 0.00020 42 4ZZ 0.01143 0.00000 0.00000 -0.00376 -0.00038 43 4XY 0.00000 0.00000 -0.00135 0.00000 0.00000 44 4XZ 0.00000 0.00528 0.00000 0.00000 0.00051 45 4YZ 0.00000 0.00000 0.00528 0.00000 0.00000 46 6 H 1S -0.02910 -0.00603 0.01043 0.02000 -0.00073 47 2S -0.02507 -0.01122 0.01941 0.02647 -0.00014 48 3PX 0.00071 -0.00012 -0.00009 -0.00033 -0.00002 49 3PY -0.00123 -0.00009 -0.00001 0.00057 -0.00007 50 3PZ 0.00160 0.00028 -0.00049 -0.00249 -0.00018 51 7 H 1S -0.02910 0.01205 0.00001 0.02000 0.00292 52 2S -0.02507 0.02242 0.00001 0.02647 0.00463 53 3PX -0.00142 0.00004 0.00000 0.00066 -0.00001 54 3PY 0.00000 0.00000 -0.00017 0.00000 0.00000 55 3PZ 0.00160 -0.00056 0.00000 -0.00249 -0.00021 56 8 H 1S -0.02910 -0.00602 -0.01044 0.02000 -0.00072 57 2S -0.02507 -0.01120 -0.01942 0.02647 -0.00013 58 3PX 0.00071 -0.00012 0.00009 -0.00033 -0.00002 59 3PY 0.00123 0.00009 -0.00001 -0.00057 0.00007 60 3PZ 0.00160 0.00028 0.00049 -0.00249 -0.00018 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 -0.00055 0.00000 0.00000 0.00078 15 4YZ 0.00000 0.00000 -0.00063 0.00000 0.00078 16 2 H 1S 0.00418 -0.00589 -0.00919 -0.00444 0.00769 17 2S 0.00535 -0.00394 -0.00865 -0.00448 0.00777 18 3PX -0.00022 -0.00019 -0.00023 0.00016 0.00018 19 3PY -0.00011 0.00034 0.00006 0.00018 -0.00005 20 3PZ 0.00012 -0.00012 0.00016 0.00006 -0.00010 21 3 H 1S 0.00417 -0.00589 0.00920 -0.00444 -0.00769 22 2S 0.00534 -0.00394 0.00866 -0.00449 -0.00777 23 3PX -0.00022 -0.00020 0.00023 0.00016 -0.00018 24 3PY 0.00011 -0.00034 0.00007 -0.00018 -0.00005 25 3PZ 0.00012 -0.00012 -0.00016 0.00006 0.00010 26 4 H 1S -0.00962 -0.00589 -0.00001 0.00888 0.00000 27 2S -0.00764 -0.00394 -0.00001 0.00897 0.00000 28 3PX 0.00027 0.00039 0.00000 -0.00015 0.00000 29 3PY 0.00000 0.00000 -0.00033 0.00000 0.00026 30 3PZ 0.00037 -0.00012 0.00000 -0.00012 0.00000 31 5 C 1S 0.00235 -0.00666 0.00000 0.00000 0.00000 32 2S -0.00525 0.01155 0.00000 0.00000 0.00000 33 2PX 0.00238 0.00000 0.00000 -0.01174 0.00000 34 2PY 0.00000 0.00000 0.00275 0.00000 -0.01174 35 2PZ -0.00996 0.00703 0.00000 0.00000 0.00000 36 3S -0.00466 0.01143 0.00000 0.00000 0.00000 37 3PX 0.00117 0.00000 0.00000 -0.00528 0.00000 38 3PY 0.00000 0.00000 0.00135 0.00000 -0.00528 39 3PZ -0.00415 0.00376 0.00000 0.00000 0.00000 40 4XX 0.00020 -0.00038 0.00000 0.00051 0.00000 41 4YY 0.00056 -0.00038 0.00000 -0.00051 0.00000 42 4ZZ -0.00038 -0.00020 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00024 0.00000 -0.00059 44 4XZ -0.00051 0.00000 0.00000 0.00078 0.00000 45 4YZ 0.00000 0.00000 -0.00059 0.00000 0.00078 46 6 H 1S 0.00171 0.00237 -0.00243 -0.00411 0.00711 47 2S 0.00305 -0.00034 -0.00318 -0.00422 0.00730 48 3PX 0.00005 -0.00013 0.00004 -0.00014 -0.00016 49 3PY 0.00001 0.00022 -0.00001 -0.00016 0.00004 50 3PZ -0.00020 0.00025 0.00002 -0.00005 0.00008 51 7 H 1S -0.00194 0.00237 0.00000 0.00821 0.00000 52 2S -0.00172 -0.00034 0.00000 0.00843 0.00000 53 3PX -0.00007 0.00026 0.00000 0.00014 0.00000 54 3PY 0.00000 0.00000 0.00007 0.00000 -0.00024 55 3PZ -0.00017 0.00025 0.00000 0.00010 0.00000 56 8 H 1S 0.00170 0.00237 0.00243 -0.00410 -0.00711 57 2S 0.00304 -0.00034 0.00318 -0.00421 -0.00730 58 3PX 0.00005 -0.00013 -0.00004 -0.00015 0.00016 59 3PY -0.00001 -0.00022 -0.00001 0.00016 0.00004 60 3PZ -0.00020 0.00025 -0.00002 -0.00005 -0.00008 16 17 18 19 20 16 2 H 1S 0.21513 17 2S 0.17708 0.15912 18 3PX 0.00365 0.00236 0.00021 19 3PY -0.00633 -0.00409 -0.00011 0.00034 20 3PZ -0.00302 -0.00195 -0.00005 0.00009 0.00017 21 3 H 1S -0.02113 -0.04358 -0.00219 -0.00464 0.00133 22 2S -0.04358 -0.04944 -0.00305 -0.00254 0.00195 23 3PX -0.00218 -0.00304 0.00007 -0.00007 0.00006 24 3PY 0.00464 0.00254 0.00007 -0.00033 -0.00006 25 3PZ 0.00134 0.00195 0.00006 0.00006 0.00008 26 4 H 1S -0.02113 -0.04358 0.00511 -0.00043 0.00134 27 2S -0.04358 -0.04944 0.00372 0.00136 0.00195 28 3PX -0.00292 -0.00068 -0.00023 0.00024 0.00002 29 3PY 0.00421 0.00391 0.00010 -0.00003 -0.00008 30 3PZ 0.00133 0.00195 -0.00008 -0.00002 0.00008 31 5 C 1S 0.00766 0.00982 0.00012 -0.00021 0.00086 32 2S -0.01893 -0.02081 -0.00027 0.00047 -0.00180 33 2PX 0.01127 0.02322 -0.00018 -0.00011 0.00069 34 2PY -0.01954 -0.04026 -0.00011 -0.00006 -0.00119 35 2PZ -0.02685 -0.05225 0.00001 -0.00001 -0.00597 36 3S -0.02910 -0.02507 -0.00071 0.00123 -0.00160 37 3PX 0.00602 0.01120 -0.00012 -0.00009 0.00028 38 3PY -0.01044 -0.01942 -0.00009 -0.00001 -0.00049 39 3PZ -0.02000 -0.02647 -0.00033 0.00057 -0.00249 40 4XX -0.00072 -0.00013 0.00002 0.00007 0.00018 41 4YY 0.00170 0.00304 -0.00005 -0.00001 0.00020 42 4ZZ 0.00237 -0.00034 0.00013 -0.00022 -0.00025 43 4XY -0.00243 -0.00318 -0.00004 0.00001 -0.00002 44 4XZ -0.00410 -0.00421 0.00015 0.00016 0.00005 45 4YZ 0.00711 0.00730 0.00016 -0.00004 -0.00008 46 6 H 1S 0.03058 0.04934 0.00008 -0.00014 0.00132 47 2S 0.04934 0.06502 0.00033 -0.00057 0.00123 48 3PX -0.00008 -0.00033 -0.00001 -0.00001 -0.00002 49 3PY 0.00014 0.00057 -0.00001 0.00000 0.00003 50 3PZ -0.00132 -0.00123 -0.00002 0.00003 -0.00007 51 7 H 1S -0.01490 -0.01679 0.00034 0.00054 0.00049 52 2S -0.01679 -0.01838 0.00072 0.00066 0.00093 53 3PX -0.00030 -0.00022 0.00000 0.00001 0.00001 54 3PY -0.00057 -0.00096 -0.00001 0.00000 -0.00002 55 3PZ -0.00049 -0.00093 -0.00002 0.00000 -0.00011 56 8 H 1S -0.01494 -0.01685 -0.00064 -0.00002 0.00049 57 2S -0.01685 -0.01845 -0.00094 -0.00029 0.00093 58 3PX 0.00064 0.00094 0.00000 -0.00001 0.00001 59 3PY -0.00002 -0.00029 0.00001 0.00000 -0.00002 60 3PZ -0.00049 -0.00093 0.00001 0.00002 -0.00012 21 22 23 24 25 21 3 H 1S 0.21513 22 2S 0.17708 0.15912 23 3PX 0.00365 0.00237 0.00021 24 3PY 0.00632 0.00409 0.00011 0.00034 25 3PZ -0.00302 -0.00195 -0.00005 -0.00009 0.00017 26 4 H 1S -0.02113 -0.04358 0.00511 0.00043 0.00133 27 2S -0.04358 -0.04944 0.00372 -0.00137 0.00195 28 3PX -0.00293 -0.00068 -0.00023 -0.00024 0.00002 29 3PY -0.00421 -0.00391 -0.00010 -0.00003 0.00008 30 3PZ 0.00134 0.00195 -0.00008 0.00002 0.00008 31 5 C 1S 0.00766 0.00982 0.00012 0.00021 0.00086 32 2S -0.01893 -0.02081 -0.00027 -0.00047 -0.00180 33 2PX 0.01129 0.02325 -0.00018 0.00011 0.00069 34 2PY 0.01953 0.04024 0.00011 -0.00006 0.00119 35 2PZ -0.02685 -0.05225 0.00001 0.00001 -0.00597 36 3S -0.02910 -0.02507 -0.00071 -0.00123 -0.00160 37 3PX 0.00603 0.01122 -0.00012 0.00009 0.00028 38 3PY 0.01043 0.01941 0.00009 -0.00001 0.00049 39 3PZ -0.02000 -0.02647 -0.00033 -0.00057 -0.00249 40 4XX -0.00073 -0.00014 0.00002 -0.00007 0.00018 41 4YY 0.00171 0.00305 -0.00005 0.00001 0.00020 42 4ZZ 0.00237 -0.00034 0.00013 0.00022 -0.00025 43 4XY 0.00243 0.00318 0.00004 0.00001 0.00002 44 4XZ -0.00411 -0.00422 0.00014 -0.00016 0.00005 45 4YZ -0.00711 -0.00730 -0.00016 -0.00004 0.00008 46 6 H 1S -0.01490 -0.01679 -0.00064 0.00002 0.00049 47 2S -0.01679 -0.01838 -0.00094 0.00029 0.00093 48 3PX 0.00064 0.00094 0.00000 0.00001 0.00001 49 3PY 0.00002 0.00029 -0.00001 0.00000 0.00002 50 3PZ -0.00049 -0.00093 0.00001 -0.00002 -0.00011 51 7 H 1S -0.01494 -0.01685 0.00034 -0.00054 0.00049 52 2S -0.01685 -0.01845 0.00072 -0.00067 0.00093 53 3PX -0.00030 -0.00022 0.00000 -0.00001 0.00001 54 3PY 0.00057 0.00096 0.00001 0.00000 0.00002 55 3PZ -0.00049 -0.00093 -0.00002 0.00000 -0.00012 56 8 H 1S 0.03058 0.04934 0.00008 0.00014 0.00132 57 2S 0.04934 0.06502 0.00033 0.00057 0.00123 58 3PX -0.00008 -0.00033 -0.00001 0.00001 -0.00002 59 3PY -0.00014 -0.00057 0.00001 0.00000 -0.00003 60 3PZ -0.00132 -0.00123 -0.00002 -0.00003 -0.00007 26 27 28 29 30 26 4 H 1S 0.21513 27 2S 0.17708 0.15912 28 3PX -0.00730 -0.00473 0.00040 29 3PY 0.00000 0.00000 0.00000 0.00015 30 3PZ -0.00302 -0.00195 0.00010 0.00000 0.00017 31 5 C 1S 0.00766 0.00982 -0.00024 0.00000 0.00086 32 2S -0.01893 -0.02081 0.00054 0.00000 -0.00180 33 2PX -0.02256 -0.04648 0.00000 0.00000 -0.00137 34 2PY 0.00001 0.00002 0.00000 -0.00024 0.00000 35 2PZ -0.02685 -0.05225 -0.00001 0.00000 -0.00597 36 3S -0.02910 -0.02507 0.00142 0.00000 -0.00160 37 3PX -0.01205 -0.02242 0.00004 0.00000 -0.00056 38 3PY 0.00001 0.00001 0.00000 -0.00017 0.00000 39 3PZ -0.02000 -0.02647 0.00066 0.00000 -0.00249 40 4XX 0.00292 0.00463 0.00001 0.00000 0.00021 41 4YY -0.00194 -0.00172 0.00007 0.00000 0.00017 42 4ZZ 0.00237 -0.00034 -0.00026 0.00000 -0.00025 43 4XY 0.00000 0.00000 0.00000 -0.00007 0.00000 44 4XZ 0.00821 0.00843 -0.00014 0.00000 -0.00010 45 4YZ 0.00000 0.00000 0.00000 0.00024 0.00000 46 6 H 1S -0.01494 -0.01685 0.00030 0.00057 0.00049 47 2S -0.01685 -0.01845 0.00022 0.00096 0.00093 48 3PX -0.00034 -0.00072 0.00000 -0.00001 -0.00002 49 3PY -0.00054 -0.00067 0.00001 0.00000 0.00000 50 3PZ -0.00049 -0.00093 0.00001 -0.00002 -0.00012 51 7 H 1S 0.03058 0.04934 -0.00016 0.00000 0.00132 52 2S 0.04934 0.06502 -0.00066 0.00000 0.00123 53 3PX 0.00016 0.00066 0.00001 0.00000 0.00004 54 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 55 3PZ -0.00132 -0.00123 0.00004 0.00000 -0.00007 56 8 H 1S -0.01490 -0.01679 0.00030 -0.00057 0.00049 57 2S -0.01679 -0.01838 0.00022 -0.00096 0.00093 58 3PX -0.00034 -0.00072 0.00000 0.00001 -0.00002 59 3PY 0.00054 0.00066 -0.00001 0.00000 0.00000 60 3PZ -0.00049 -0.00093 0.00001 0.00002 -0.00011 31 32 33 34 35 31 5 C 1S 2.05086 32 2S -0.05581 0.30700 33 2PX 0.00000 0.00000 0.39636 34 2PY 0.00000 0.00000 0.00000 0.39636 35 2PZ 0.00053 0.00225 0.00000 0.00000 0.37785 36 3S -0.17040 0.26763 0.00000 0.00000 0.01080 37 3PX 0.00000 0.00000 0.17453 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.17453 0.00000 39 3PZ -0.00205 0.00223 0.00000 0.00000 0.16329 40 4XX -0.01398 -0.00810 -0.01440 -0.00002 -0.00899 41 4YY -0.01398 -0.00810 0.01440 0.00002 -0.00899 42 4ZZ -0.01486 -0.00720 0.00000 0.00000 0.01582 43 4XY 0.00000 0.00000 -0.00002 0.01663 0.00000 44 4XZ 0.00000 0.00000 -0.01293 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01293 0.00000 46 6 H 1S -0.05459 0.10540 0.12436 -0.21517 -0.08793 47 2S -0.01200 0.03306 0.11483 -0.19869 -0.07859 48 3PX 0.00259 -0.00463 0.00462 0.00536 0.00241 49 3PY -0.00447 0.00801 0.00536 -0.00155 -0.00417 50 3PZ -0.00192 0.00371 0.00239 -0.00413 0.00503 51 7 H 1S -0.05459 0.10540 -0.24853 -0.00011 -0.08793 52 2S -0.01200 0.03306 -0.22949 -0.00010 -0.07859 53 3PX -0.00517 0.00926 -0.00465 -0.00001 -0.00481 54 3PY 0.00000 0.00000 -0.00001 0.00772 0.00000 55 3PZ -0.00192 0.00371 -0.00477 0.00000 0.00503 56 8 H 1S -0.05459 0.10540 0.12416 0.21529 -0.08793 57 2S -0.01200 0.03306 0.11465 0.19879 -0.07859 58 3PX 0.00258 -0.00462 0.00463 -0.00535 0.00241 59 3PY 0.00448 -0.00802 -0.00535 -0.00156 0.00417 60 3PZ -0.00192 0.00371 0.00238 0.00413 0.00503 36 37 38 39 40 36 3S 0.24334 37 3PX 0.00000 0.07688 38 3PY 0.00000 0.00000 0.07688 39 3PZ 0.00769 0.00000 0.00000 0.07186 40 4XX -0.00622 -0.00636 -0.00001 -0.00381 0.00109 41 4YY -0.00622 0.00636 0.00001 -0.00381 0.00001 42 4ZZ -0.00561 0.00000 0.00000 0.00635 -0.00010 43 4XY 0.00000 -0.00001 0.00735 0.00000 0.00000 44 4XZ 0.00000 -0.00580 0.00000 0.00000 0.00055 45 4YZ 0.00000 0.00000 -0.00580 0.00000 0.00000 46 6 H 1S 0.09179 0.05487 -0.09494 -0.03762 -0.00501 47 2S 0.02696 0.05077 -0.08785 -0.03408 -0.00331 48 3PX -0.00408 0.00204 0.00236 0.00103 -0.00012 49 3PY 0.00705 0.00236 -0.00068 -0.00178 -0.00029 50 3PZ 0.00346 0.00105 -0.00181 0.00222 -0.00029 51 7 H 1S 0.09179 -0.10965 -0.00005 -0.03762 0.00877 52 2S 0.02696 -0.10147 -0.00004 -0.03408 0.00967 53 3PX 0.00814 -0.00205 0.00000 -0.00205 0.00007 54 3PY 0.00000 0.00000 0.00340 0.00000 0.00000 55 3PZ 0.00346 -0.00209 0.00000 0.00222 -0.00004 56 8 H 1S 0.09179 0.05478 0.09498 -0.03762 -0.00503 57 2S 0.02696 0.05070 0.08790 -0.03408 -0.00332 58 3PX -0.00407 0.00204 -0.00236 0.00103 -0.00012 59 3PY -0.00706 -0.00236 -0.00069 0.00178 0.00029 60 3PZ 0.00346 0.00104 0.00181 0.00222 -0.00029 41 42 43 44 45 41 4YY 0.00109 42 4ZZ -0.00010 0.00114 43 4XY 0.00000 0.00000 0.00072 44 4XZ -0.00055 0.00000 0.00000 0.00078 45 4YZ 0.00000 0.00000 -0.00063 0.00000 0.00078 46 6 H 1S 0.00417 -0.00589 -0.00920 -0.00444 0.00769 47 2S 0.00534 -0.00394 -0.00866 -0.00449 0.00777 48 3PX 0.00022 0.00020 0.00023 -0.00016 -0.00018 49 3PY 0.00011 -0.00034 -0.00007 -0.00018 0.00005 50 3PZ -0.00012 0.00012 -0.00016 -0.00006 0.00010 51 7 H 1S -0.00962 -0.00589 0.00001 0.00888 0.00000 52 2S -0.00764 -0.00394 0.00001 0.00897 0.00000 53 3PX -0.00027 -0.00039 0.00000 0.00015 0.00000 54 3PY 0.00000 0.00000 0.00033 0.00000 -0.00026 55 3PZ -0.00037 0.00012 0.00000 0.00012 0.00000 56 8 H 1S 0.00418 -0.00589 0.00919 -0.00444 -0.00769 57 2S 0.00535 -0.00394 0.00865 -0.00448 -0.00777 58 3PX 0.00022 0.00019 -0.00023 -0.00016 0.00018 59 3PY -0.00011 0.00034 -0.00006 0.00018 0.00005 60 3PZ -0.00012 0.00012 0.00016 -0.00006 -0.00010 46 47 48 49 50 46 6 H 1S 0.21513 47 2S 0.17708 0.15912 48 3PX -0.00365 -0.00237 0.00021 49 3PY 0.00632 0.00409 -0.00011 0.00034 50 3PZ 0.00302 0.00195 -0.00005 0.00009 0.00017 51 7 H 1S -0.02113 -0.04358 -0.00511 0.00043 -0.00133 52 2S -0.04358 -0.04944 -0.00372 -0.00137 -0.00195 53 3PX 0.00293 0.00068 -0.00023 0.00024 0.00002 54 3PY -0.00421 -0.00391 0.00010 -0.00003 -0.00008 55 3PZ -0.00134 -0.00195 -0.00008 -0.00002 0.00008 56 8 H 1S -0.02113 -0.04358 0.00218 0.00464 -0.00134 57 2S -0.04358 -0.04944 0.00304 0.00254 -0.00195 58 3PX 0.00219 0.00305 0.00007 -0.00007 0.00006 59 3PY -0.00464 -0.00254 0.00007 -0.00033 -0.00006 60 3PZ -0.00133 -0.00195 0.00006 0.00006 0.00008 51 52 53 54 55 51 7 H 1S 0.21513 52 2S 0.17708 0.15912 53 3PX 0.00730 0.00473 0.00040 54 3PY 0.00000 0.00000 0.00000 0.00015 55 3PZ 0.00302 0.00195 0.00010 0.00000 0.00017 56 8 H 1S -0.02113 -0.04358 0.00292 0.00421 -0.00133 57 2S -0.04358 -0.04944 0.00068 0.00391 -0.00195 58 3PX -0.00511 -0.00372 -0.00023 -0.00010 -0.00008 59 3PY -0.00043 0.00136 -0.00024 -0.00003 0.00002 60 3PZ -0.00134 -0.00195 0.00002 0.00008 0.00008 56 57 58 59 60 56 8 H 1S 0.21513 57 2S 0.17708 0.15912 58 3PX -0.00365 -0.00236 0.00021 59 3PY -0.00633 -0.00409 0.00011 0.00034 60 3PZ 0.00302 0.00195 -0.00005 -0.00009 0.00017 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05086 2 2S -0.01223 0.30700 3 2PX 0.00000 0.00000 0.39636 4 2PY 0.00000 0.00000 0.00000 0.39636 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.37785 6 3S -0.03140 0.21739 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09944 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09944 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09304 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 H 1S -0.00175 0.02850 0.02114 0.06357 0.01174 17 2S -0.00110 0.01566 0.01417 0.04260 0.00761 18 3PX -0.00005 0.00062 0.00018 0.00103 0.00021 19 3PY -0.00016 0.00188 0.00103 0.00028 0.00063 20 3PZ -0.00003 0.00039 0.00021 0.00062 0.00041 21 3 H 1S -0.00175 0.02850 0.02121 0.06350 0.01174 22 2S -0.00110 0.01566 0.01421 0.04255 0.00761 23 3PX -0.00005 0.00063 0.00018 0.00103 0.00021 24 3PY -0.00016 0.00187 0.00103 0.00028 0.00063 25 3PZ -0.00003 0.00039 0.00021 0.00062 0.00041 26 4 H 1S -0.00175 0.02850 0.08471 0.00000 0.01174 27 2S -0.00110 0.01566 0.05677 0.00000 0.00761 28 3PX -0.00021 0.00250 0.00136 0.00000 0.00083 29 3PY 0.00000 0.00000 0.00000 0.00116 0.00000 30 3PZ -0.00003 0.00039 0.00083 0.00000 0.00041 31 5 C 1S 0.00000 -0.00016 0.00000 0.00000 -0.00127 32 2S -0.00016 0.00407 0.00000 0.00000 0.02567 33 2PX 0.00000 0.00000 0.00034 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00034 0.00000 35 2PZ -0.00127 0.02567 0.00000 0.00000 0.08064 36 3S 0.00012 0.00219 0.00000 0.00000 0.03133 37 3PX 0.00000 0.00000 -0.00021 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00021 0.00000 39 3PZ -0.00162 0.02051 0.00000 0.00000 0.03282 40 4XX 0.00000 -0.00027 0.00000 0.00000 -0.00086 41 4YY 0.00000 -0.00027 0.00000 0.00000 -0.00086 42 4ZZ -0.00013 0.00262 0.00000 0.00000 0.00224 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00127 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00127 0.00000 46 6 H 1S 0.00000 -0.00012 -0.00004 -0.00011 -0.00033 47 2S 0.00012 -0.00208 -0.00057 -0.00171 -0.00486 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 -0.00014 0.00000 -0.00033 52 2S 0.00012 -0.00208 -0.00229 0.00000 -0.00486 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 -0.00004 -0.00011 -0.00033 57 2S 0.00012 -0.00208 -0.00057 -0.00172 -0.00486 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 0.00001 0.00007 6 7 8 9 10 6 3S 0.24334 7 3PX 0.00000 0.07688 8 3PY 0.00000 0.00000 0.07688 9 3PZ 0.00000 0.00000 0.00000 0.07186 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 H 1S 0.03442 0.01311 0.03943 0.00706 -0.00095 17 2S 0.01893 0.01376 0.04137 0.00725 -0.00122 18 3PX 0.00033 0.00030 0.00023 0.00004 0.00000 19 3PY 0.00098 0.00023 -0.00003 0.00013 -0.00006 20 3PZ 0.00022 0.00005 0.00014 0.00038 -0.00003 21 3 H 1S 0.03442 0.01316 0.03939 0.00706 -0.00095 22 2S 0.01893 0.01380 0.04132 0.00725 -0.00121 23 3PX 0.00033 0.00030 0.00023 0.00004 0.00000 24 3PY 0.00098 0.00023 -0.00003 0.00013 -0.00006 25 3PZ 0.00022 0.00005 0.00014 0.00038 -0.00003 26 4 H 1S 0.03442 0.05254 0.00000 0.00706 0.00357 27 2S 0.01893 0.05513 0.00000 0.00725 0.00406 28 3PX 0.00131 0.00004 0.00000 0.00018 0.00002 29 3PY 0.00000 0.00000 0.00069 0.00000 0.00000 30 3PZ 0.00022 0.00018 0.00000 0.00038 -0.00001 31 5 C 1S 0.00012 0.00000 0.00000 -0.00162 0.00000 32 2S 0.00219 0.00000 0.00000 0.02051 -0.00027 33 2PX 0.00000 -0.00021 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.00021 0.00000 0.00000 35 2PZ 0.03133 0.00000 0.00000 0.03282 -0.00086 36 3S -0.00606 0.00000 0.00000 0.02621 -0.00092 37 3PX 0.00000 -0.00097 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00097 0.00000 0.00000 39 3PZ 0.02621 0.00000 0.00000 0.01347 -0.00160 40 4XX -0.00092 0.00000 0.00000 -0.00160 0.00002 41 4YY -0.00092 0.00000 0.00000 -0.00160 0.00000 42 4ZZ 0.00335 0.00000 0.00000 0.00155 -0.00003 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00074 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00074 0.00000 0.00000 46 6 H 1S -0.00194 -0.00026 -0.00076 -0.00320 0.00000 47 2S -0.00617 -0.00107 -0.00320 -0.00953 -0.00001 48 3PX -0.00001 0.00000 0.00000 -0.00001 0.00000 49 3PY -0.00003 0.00000 0.00000 -0.00003 0.00000 50 3PZ 0.00008 0.00001 0.00003 0.00023 0.00000 51 7 H 1S -0.00194 -0.00102 0.00000 -0.00320 0.00001 52 2S -0.00617 -0.00427 0.00000 -0.00953 0.00035 53 3PX -0.00004 0.00000 0.00000 -0.00004 0.00000 54 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 55 3PZ 0.00008 0.00004 0.00000 0.00023 0.00000 56 8 H 1S -0.00194 -0.00025 -0.00077 -0.00320 0.00000 57 2S -0.00617 -0.00106 -0.00320 -0.00953 -0.00001 58 3PX -0.00001 0.00000 0.00000 -0.00001 0.00000 59 3PY -0.00003 0.00000 0.00000 -0.00003 0.00000 60 3PZ 0.00008 0.00001 0.00003 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 H 1S 0.00140 -0.00095 0.00201 0.00044 0.00132 17 2S 0.00215 -0.00142 0.00046 0.00011 0.00032 18 3PX -0.00006 -0.00002 -0.00001 0.00000 0.00003 19 3PY 0.00002 -0.00006 0.00001 0.00003 0.00001 20 3PZ -0.00002 -0.00001 0.00003 0.00000 -0.00001 21 3 H 1S 0.00139 -0.00095 0.00201 0.00044 0.00132 22 2S 0.00215 -0.00142 0.00046 0.00011 0.00032 23 3PX -0.00006 -0.00002 -0.00001 0.00000 0.00003 24 3PY 0.00002 -0.00006 0.00001 0.00003 0.00001 25 3PZ -0.00002 -0.00001 0.00003 0.00000 -0.00001 26 4 H 1S -0.00111 -0.00095 0.00000 0.00176 0.00000 27 2S -0.00267 -0.00142 0.00000 0.00043 0.00000 28 3PX -0.00003 -0.00008 0.00000 0.00004 0.00000 29 3PY 0.00000 0.00000 -0.00009 0.00000 0.00003 30 3PZ -0.00002 -0.00001 0.00000 -0.00001 0.00000 31 5 C 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 32 2S -0.00027 0.00262 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00127 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00127 35 2PZ -0.00086 0.00224 0.00000 0.00000 0.00000 36 3S -0.00092 0.00335 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00074 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00074 39 3PZ -0.00160 0.00155 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 41 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 42 4ZZ -0.00003 -0.00008 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00016 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00016 46 6 H 1S 0.00001 0.00002 0.00000 0.00002 0.00005 47 2S 0.00022 -0.00004 0.00003 0.00009 0.00026 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 0.00002 0.00000 0.00007 0.00000 52 2S -0.00011 -0.00004 0.00000 0.00035 0.00000 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 0.00001 0.00002 0.00000 0.00002 0.00005 57 2S 0.00022 -0.00004 0.00003 0.00009 0.00026 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 H 1S 0.21513 17 2S 0.11657 0.15912 18 3PX 0.00000 0.00000 0.00021 19 3PY 0.00000 0.00000 0.00000 0.00034 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 21 3 H 1S -0.00041 -0.00665 0.00000 0.00010 0.00000 22 2S -0.00665 -0.02013 0.00000 0.00026 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00010 0.00026 0.00000 0.00001 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00041 -0.00665 0.00010 0.00000 0.00000 27 2S -0.00665 -0.02013 0.00033 -0.00007 0.00000 28 3PX 0.00006 0.00006 0.00000 0.00000 0.00000 29 3PY 0.00005 0.00020 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00012 0.00000 0.00000 0.00000 32 2S -0.00012 -0.00208 0.00000 0.00000 0.00001 33 2PX -0.00004 -0.00057 0.00000 0.00000 0.00000 34 2PY -0.00011 -0.00172 0.00000 0.00000 0.00001 35 2PZ -0.00033 -0.00486 0.00000 0.00000 0.00007 36 3S -0.00194 -0.00617 -0.00001 -0.00003 0.00008 37 3PX -0.00025 -0.00106 0.00000 0.00000 0.00001 38 3PY -0.00077 -0.00320 0.00000 0.00000 0.00003 39 3PZ -0.00320 -0.00953 -0.00001 -0.00003 0.00023 40 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 41 4YY 0.00001 0.00022 0.00000 0.00000 0.00000 42 4ZZ 0.00002 -0.00004 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00002 0.00009 0.00000 0.00000 0.00000 45 4YZ 0.00005 0.00026 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 -0.00286 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 -0.00001 -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 21 22 23 24 25 21 3 H 1S 0.21513 22 2S 0.11657 0.15912 23 3PX 0.00000 0.00000 0.00021 24 3PY 0.00000 0.00000 0.00000 0.00034 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 26 4 H 1S -0.00041 -0.00665 0.00010 0.00000 0.00000 27 2S -0.00665 -0.02013 0.00033 -0.00007 0.00000 28 3PX 0.00006 0.00006 0.00000 0.00000 0.00000 29 3PY 0.00005 0.00020 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00012 0.00000 0.00000 0.00000 32 2S -0.00012 -0.00208 0.00000 0.00000 0.00001 33 2PX -0.00004 -0.00057 0.00000 0.00000 0.00000 34 2PY -0.00011 -0.00171 0.00000 0.00000 0.00001 35 2PZ -0.00033 -0.00486 0.00000 0.00000 0.00007 36 3S -0.00194 -0.00617 -0.00001 -0.00003 0.00008 37 3PX -0.00026 -0.00107 0.00000 0.00000 0.00001 38 3PY -0.00076 -0.00320 0.00000 0.00000 0.00003 39 3PZ -0.00320 -0.00953 -0.00001 -0.00003 0.00023 40 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 41 4YY 0.00001 0.00022 0.00000 0.00000 0.00000 42 4ZZ 0.00002 -0.00004 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00002 0.00009 0.00000 0.00000 0.00000 45 4YZ 0.00005 0.00026 0.00000 0.00000 0.00000 46 6 H 1S -0.00001 -0.00054 0.00000 0.00000 0.00000 47 2S -0.00054 -0.00286 -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 26 27 28 29 30 26 4 H 1S 0.21513 27 2S 0.11657 0.15912 28 3PX 0.00000 0.00000 0.00040 29 3PY 0.00000 0.00000 0.00000 0.00015 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 31 5 C 1S 0.00000 0.00012 0.00000 0.00000 0.00000 32 2S -0.00012 -0.00208 0.00000 0.00000 0.00001 33 2PX -0.00014 -0.00229 0.00000 0.00000 0.00001 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ -0.00033 -0.00486 0.00000 0.00000 0.00007 36 3S -0.00194 -0.00617 -0.00004 0.00000 0.00008 37 3PX -0.00102 -0.00427 0.00000 0.00000 0.00004 38 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 39 3PZ -0.00320 -0.00953 -0.00004 0.00000 0.00023 40 4XX 0.00001 0.00035 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00011 0.00000 0.00000 0.00000 42 4ZZ 0.00002 -0.00004 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00007 0.00035 0.00000 0.00000 0.00000 45 4YZ 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 0.00000 -0.00001 -0.00002 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 -0.00001 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 -0.00286 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 31 32 33 34 35 31 5 C 1S 2.05086 32 2S -0.01223 0.30700 33 2PX 0.00000 0.00000 0.39636 34 2PY 0.00000 0.00000 0.00000 0.39636 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.37785 36 3S -0.03140 0.21739 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09944 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09944 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09304 40 4XX -0.00111 -0.00575 0.00000 0.00000 0.00000 41 4YY -0.00111 -0.00575 0.00000 0.00000 0.00000 42 4ZZ -0.00118 -0.00512 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00175 0.02850 0.02121 0.06350 0.01174 47 2S -0.00110 0.01566 0.01421 0.04255 0.00761 48 3PX -0.00005 0.00063 0.00018 0.00103 0.00021 49 3PY -0.00016 0.00187 0.00103 0.00028 0.00063 50 3PZ -0.00003 0.00039 0.00021 0.00062 0.00041 51 7 H 1S -0.00175 0.02850 0.08471 0.00000 0.01174 52 2S -0.00110 0.01566 0.05677 0.00000 0.00761 53 3PX -0.00021 0.00250 0.00136 0.00000 0.00083 54 3PY 0.00000 0.00000 0.00000 0.00116 0.00000 55 3PZ -0.00003 0.00039 0.00083 0.00000 0.00041 56 8 H 1S -0.00175 0.02850 0.02114 0.06357 0.01174 57 2S -0.00110 0.01566 0.01417 0.04260 0.00761 58 3PX -0.00005 0.00062 0.00018 0.00103 0.00021 59 3PY -0.00016 0.00188 0.00103 0.00028 0.00063 60 3PZ -0.00003 0.00039 0.00021 0.00062 0.00041 36 37 38 39 40 36 3S 0.24334 37 3PX 0.00000 0.07688 38 3PY 0.00000 0.00000 0.07688 39 3PZ 0.00000 0.00000 0.00000 0.07186 40 4XX -0.00392 0.00000 0.00000 0.00000 0.00109 41 4YY -0.00392 0.00000 0.00000 0.00000 0.00000 42 4ZZ -0.00353 0.00000 0.00000 0.00000 -0.00003 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.03442 0.01316 0.03939 0.00706 -0.00095 47 2S 0.01893 0.01380 0.04132 0.00725 -0.00121 48 3PX 0.00033 0.00030 0.00023 0.00004 0.00000 49 3PY 0.00098 0.00023 -0.00003 0.00013 -0.00006 50 3PZ 0.00022 0.00005 0.00014 0.00038 -0.00003 51 7 H 1S 0.03442 0.05254 0.00000 0.00706 0.00357 52 2S 0.01893 0.05513 0.00000 0.00725 0.00406 53 3PX 0.00131 0.00004 0.00000 0.00018 0.00002 54 3PY 0.00000 0.00000 0.00069 0.00000 0.00000 55 3PZ 0.00022 0.00018 0.00000 0.00038 -0.00001 56 8 H 1S 0.03442 0.01311 0.03943 0.00706 -0.00095 57 2S 0.01893 0.01376 0.04137 0.00725 -0.00122 58 3PX 0.00033 0.00030 0.00023 0.00004 0.00000 59 3PY 0.00098 0.00023 -0.00003 0.00013 -0.00006 60 3PZ 0.00022 0.00005 0.00014 0.00038 -0.00003 41 42 43 44 45 41 4YY 0.00109 42 4ZZ -0.00003 0.00114 43 4XY 0.00000 0.00000 0.00072 44 4XZ 0.00000 0.00000 0.00000 0.00078 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00078 46 6 H 1S 0.00139 -0.00095 0.00201 0.00044 0.00132 47 2S 0.00215 -0.00142 0.00046 0.00011 0.00032 48 3PX -0.00006 -0.00002 -0.00001 0.00000 0.00003 49 3PY 0.00002 -0.00006 0.00001 0.00003 0.00001 50 3PZ -0.00002 -0.00001 0.00003 0.00000 -0.00001 51 7 H 1S -0.00111 -0.00095 0.00000 0.00176 0.00000 52 2S -0.00267 -0.00142 0.00000 0.00043 0.00000 53 3PX -0.00003 -0.00008 0.00000 0.00004 0.00000 54 3PY 0.00000 0.00000 -0.00009 0.00000 0.00003 55 3PZ -0.00002 -0.00001 0.00000 -0.00001 0.00000 56 8 H 1S 0.00140 -0.00095 0.00201 0.00044 0.00132 57 2S 0.00215 -0.00142 0.00046 0.00011 0.00032 58 3PX -0.00006 -0.00002 -0.00001 0.00000 0.00003 59 3PY 0.00002 -0.00006 0.00001 0.00003 0.00001 60 3PZ -0.00002 -0.00001 0.00003 0.00000 -0.00001 46 47 48 49 50 46 6 H 1S 0.21513 47 2S 0.11657 0.15912 48 3PX 0.00000 0.00000 0.00021 49 3PY 0.00000 0.00000 0.00000 0.00034 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 51 7 H 1S -0.00041 -0.00665 0.00010 0.00000 0.00000 52 2S -0.00665 -0.02013 0.00033 -0.00007 0.00000 53 3PX 0.00006 0.00006 0.00000 0.00000 0.00000 54 3PY 0.00005 0.00020 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 0.00000 0.00010 0.00000 57 2S -0.00665 -0.02013 0.00000 0.00026 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00010 0.00026 0.00000 0.00001 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.21513 52 2S 0.11657 0.15912 53 3PX 0.00000 0.00000 0.00040 54 3PY 0.00000 0.00000 0.00000 0.00015 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 56 8 H 1S -0.00041 -0.00665 0.00006 0.00005 0.00000 57 2S -0.00665 -0.02013 0.00006 0.00020 0.00000 58 3PX 0.00010 0.00033 0.00000 0.00000 0.00000 59 3PY 0.00000 -0.00007 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 0.21513 57 2S 0.11657 0.15912 58 3PX 0.00000 0.00000 0.00021 59 3PY 0.00000 0.00000 0.00000 0.00034 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.68455 3 2PX 0.71080 4 2PY 0.71080 5 2PZ 0.68702 6 3S 0.61371 7 3PX 0.33086 8 3PY 0.33086 9 3PZ 0.26157 10 4XX -0.00989 11 4YY -0.00989 12 4ZZ -0.00662 13 4XY 0.00571 14 4XZ 0.00662 15 4YZ 0.00662 16 2 H 1S 0.53091 17 2S 0.35240 18 3PX 0.00344 19 3PY 0.00550 20 3PZ 0.00288 21 3 H 1S 0.53091 22 2S 0.35240 23 3PX 0.00344 24 3PY 0.00550 25 3PZ 0.00288 26 4 H 1S 0.53091 27 2S 0.35240 28 3PX 0.00653 29 3PY 0.00241 30 3PZ 0.00288 31 5 C 1S 1.99190 32 2S 0.68455 33 2PX 0.71080 34 2PY 0.71080 35 2PZ 0.68702 36 3S 0.61371 37 3PX 0.33086 38 3PY 0.33086 39 3PZ 0.26157 40 4XX -0.00989 41 4YY -0.00989 42 4ZZ -0.00662 43 4XY 0.00571 44 4XZ 0.00662 45 4YZ 0.00662 46 6 H 1S 0.53091 47 2S 0.35240 48 3PX 0.00344 49 3PY 0.00550 50 3PZ 0.00288 51 7 H 1S 0.53091 52 2S 0.35240 53 3PX 0.00653 54 3PY 0.00241 55 3PZ 0.00288 56 8 H 1S 0.53091 57 2S 0.35240 58 3PX 0.00344 59 3PY 0.00550 60 3PZ 0.00288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871473 0.391216 0.391216 0.391216 0.373921 -0.034810 2 H 0.391216 0.608123 -0.033111 -0.033111 -0.034810 0.004852 3 H 0.391216 -0.033111 0.608123 -0.033111 -0.034810 -0.004005 4 H 0.391216 -0.033111 -0.033111 0.608123 -0.034810 -0.004026 5 C 0.373921 -0.034810 -0.034810 -0.034810 4.871473 0.391216 6 H -0.034810 0.004852 -0.004005 -0.004026 0.391216 0.608123 7 H -0.034810 -0.004005 -0.004026 0.004852 0.391216 -0.033111 8 H -0.034810 -0.004026 0.004852 -0.004005 0.391216 -0.033111 7 8 1 C -0.034810 -0.034810 2 H -0.004005 -0.004026 3 H -0.004026 0.004852 4 H 0.004852 -0.004005 5 C 0.391216 0.391216 6 H -0.033111 -0.033111 7 H 0.608123 -0.033111 8 H -0.033111 0.608123 Mulliken charges: 1 1 C -0.314613 2 H 0.104871 3 H 0.104871 4 H 0.104871 5 C -0.314613 6 H 0.104871 7 H 0.104871 8 H 0.104871 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 5 C 0.000000 Electronic spatial extent (au): = 109.5938 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= -14.7255 YY= -14.7255 ZZ= -15.1773 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1506 YY= 0.1506 ZZ= -0.3012 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0013 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0013 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.8640 YYYY= -28.8640 ZZZZ= -92.5540 XXXY= 0.0000 XXXZ= 1.2059 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.6213 XXZZ= -19.2009 YYZZ= -19.2009 XXYZ= 0.0000 YYXZ= -1.2059 ZZXY= 0.0000 N-N= 4.213361250840D+01 E-N=-2.681004338031D+02 KE= 7.898607659421D+01 Symmetry A KE= 4.073845896164D+01 Symmetry B KE= 3.824761763257D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.172649 15.880885 2 (A2)--O -10.172437 15.886347 3 (A1)--O -0.747645 1.324754 4 (A2)--O -0.611920 1.291213 5 (E)--O -0.429407 0.905441 6 (E)--O -0.429407 0.905441 7 (A1)--O -0.363134 1.217342 8 (E)--O -0.339157 1.040808 9 (E)--O -0.339157 1.040808 10 (A1)--V 0.104977 0.889168 11 (A2)--V 0.156122 1.166655 12 (E)--V 0.163897 0.899586 13 (E)--V 0.163897 0.899586 14 (E)--V 0.190061 0.847270 15 (E)--V 0.190061 0.847270 16 (A2)--V 0.242026 1.309930 17 (A1)--V 0.508037 1.581453 18 (E)--V 0.539512 1.556930 19 (E)--V 0.539512 1.556930 20 (E)--V 0.619203 1.832286 21 (E)--V 0.619203 1.832286 22 (A2)--V 0.666098 2.685493 23 (E)--V 0.866402 2.428727 24 (E)--V 0.866402 2.428727 25 (A1)--V 0.881568 2.573538 26 (E)--V 0.894766 2.356369 27 (E)--V 0.894766 2.356369 28 (A2)--V 0.953519 2.669820 29 (A1)--V 1.064819 1.888791 30 (E)--V 1.327845 2.338414 31 (E)--V 1.327845 2.338414 32 (A2)--V 1.440618 2.305151 33 (E)--V 1.678427 2.628827 34 (E)--V 1.678427 2.628827 35 (A1)--V 1.860978 3.185165 36 (A1)--V 2.057415 2.841316 37 (A2)--V 2.057859 2.841724 38 (E)--V 2.065072 3.182423 39 (E)--V 2.065072 3.182423 40 (E)--V 2.087334 3.184963 41 (E)--V 2.087334 3.184963 42 (E)--V 2.266331 3.073718 43 (E)--V 2.266331 3.073718 44 (A2)--V 2.338374 3.593999 45 (E)--V 2.479628 3.424803 46 (E)--V 2.479628 3.424803 47 (A1)--V 2.689925 3.544325 48 (A2)--V 2.774076 3.894441 49 (E)--V 2.799304 3.777516 50 (E)--V 2.799304 3.777516 51 (E)--V 2.906035 3.944696 52 (E)--V 2.906035 3.944696 53 (A1)--V 3.146273 4.796993 54 (A2)--V 3.237262 4.920938 55 (E)--V 3.396725 4.970023 56 (E)--V 3.396725 4.970023 57 (E)--V 3.521074 5.151266 58 (E)--V 3.521074 5.151266 59 (A1)--V 4.321127 9.967246 60 (A2)--V 4.579605 10.077438 Total kinetic energy from orbitals= 7.898607659421D+01 ******************************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: Title Card Required 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 -10.04546 2 C 1 S Val( 2S) 1.10973 -0.25271 3 C 1 S Ryd( 3S) 0.00035 1.22146 4 C 1 S Ryd( 4S) 0.00001 4.34266 5 C 1 px Val( 2p) 1.24227 -0.06946 6 C 1 px Ryd( 3p) 0.00095 0.62574 7 C 1 py Val( 2p) 1.24227 -0.06946 8 C 1 py Ryd( 3p) 0.00095 0.62574 9 C 1 pz Val( 2p) 1.08752 -0.06208 10 C 1 pz Ryd( 3p) 0.00067 0.54862 11 C 1 dxy Ryd( 3d) 0.00054 2.36191 12 C 1 dxz Ryd( 3d) 0.00055 2.20938 13 C 1 dyz Ryd( 3d) 0.00055 2.20938 14 C 1 dx2y2 Ryd( 3d) 0.00054 2.36191 15 C 1 dz2 Ryd( 3d) 0.00059 2.35923 16 H 2 S Val( 1S) 0.76955 0.09316 17 H 2 S Ryd( 2S) 0.00093 0.65410 18 H 2 px Ryd( 2p) 0.00014 2.47427 19 H 2 py Ryd( 2p) 0.00025 2.77578 20 H 2 pz Ryd( 2p) 0.00012 2.39358 21 H 3 S Val( 1S) 0.76955 0.09316 22 H 3 S Ryd( 2S) 0.00093 0.65410 23 H 3 px Ryd( 2p) 0.00014 2.47474 24 H 3 py Ryd( 2p) 0.00025 2.77530 25 H 3 pz Ryd( 2p) 0.00012 2.39358 26 H 4 S Val( 1S) 0.76955 0.09316 27 H 4 S Ryd( 2S) 0.00093 0.65410 28 H 4 px Ryd( 2p) 0.00031 2.92606 29 H 4 py Ryd( 2p) 0.00009 2.32398 30 H 4 pz Ryd( 2p) 0.00012 2.39358 31 C 5 S Cor( 1S) 1.99950 -10.04546 32 C 5 S Val( 2S) 1.10973 -0.25271 33 C 5 S Ryd( 3S) 0.00035 1.22146 34 C 5 S Ryd( 4S) 0.00001 4.34266 35 C 5 px Val( 2p) 1.24227 -0.06946 36 C 5 px Ryd( 3p) 0.00095 0.62574 37 C 5 py Val( 2p) 1.24227 -0.06946 38 C 5 py Ryd( 3p) 0.00095 0.62574 39 C 5 pz Val( 2p) 1.08752 -0.06208 40 C 5 pz Ryd( 3p) 0.00067 0.54862 41 C 5 dxy Ryd( 3d) 0.00054 2.36191 42 C 5 dxz Ryd( 3d) 0.00055 2.20938 43 C 5 dyz Ryd( 3d) 0.00055 2.20938 44 C 5 dx2y2 Ryd( 3d) 0.00054 2.36191 45 C 5 dz2 Ryd( 3d) 0.00059 2.35923 46 H 6 S Val( 1S) 0.76955 0.09316 47 H 6 S Ryd( 2S) 0.00093 0.65410 48 H 6 px Ryd( 2p) 0.00014 2.47474 49 H 6 py Ryd( 2p) 0.00025 2.77530 50 H 6 pz Ryd( 2p) 0.00012 2.39358 51 H 7 S Val( 1S) 0.76955 0.09316 52 H 7 S Ryd( 2S) 0.00093 0.65410 53 H 7 px Ryd( 2p) 0.00031 2.92606 54 H 7 py Ryd( 2p) 0.00009 2.32398 55 H 7 pz Ryd( 2p) 0.00012 2.39358 56 H 8 S Val( 1S) 0.76955 0.09316 57 H 8 S Ryd( 2S) 0.00093 0.65410 58 H 8 px Ryd( 2p) 0.00014 2.47427 59 H 8 py Ryd( 2p) 0.00025 2.77578 60 H 8 pz Ryd( 2p) 0.00012 2.39358 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.68700 1.99950 4.68178 0.00572 6.68700 H 2 0.22900 0.00000 0.76955 0.00145 0.77100 H 3 0.22900 0.00000 0.76955 0.00145 0.77100 H 4 0.22900 0.00000 0.76955 0.00145 0.77100 C 5 -0.68700 1.99950 4.68178 0.00572 6.68700 H 6 0.22900 0.00000 0.76955 0.00145 0.77100 H 7 0.22900 0.00000 0.76955 0.00145 0.77100 H 8 0.22900 0.00000 0.76955 0.00145 0.77100 ======================================================================= * Total * 0.00000 3.99900 13.98085 0.02015 18.00000 Natural Population -------------------------------------------------------- Core 3.99900 ( 99.9751% of 4) Valence 13.98085 ( 99.8632% of 14) Natural Minimal Basis 17.97985 ( 99.8881% of 18) Natural Rydberg Basis 0.02015 ( 0.1119% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.57) H 2 1S( 0.77) H 3 1S( 0.77) H 4 1S( 0.77) C 5 [core]2S( 1.11)2p( 3.57) 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 17.94364 0.05636 2 7 0 0 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99900 ( 99.975% of 4) Valence Lewis 13.94463 ( 99.605% of 14) ================== ============================ Total Lewis 17.94364 ( 99.687% of 18) ----------------------------------------------------- Valence non-Lewis 0.04440 ( 0.247% of 18) Rydberg non-Lewis 0.01197 ( 0.066% of 18) ================== ============================ Total non-Lewis 0.05636 ( 0.313% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99121) BD ( 1) C 1 - H 2 ( 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 -0.4078 0.0038 0.7070 -0.0065 0.3057 0.0090 -0.0147 -0.0067 0.0115 -0.0085 -0.0069 ( 38.44%) 0.6200* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0097 -0.0168 -0.0080 2. (1.99121) 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 -0.4084 0.0038 -0.7066 0.0065 0.3057 0.0090 0.0147 -0.0067 -0.0115 -0.0085 -0.0069 ( 38.44%) 0.6200* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0097 0.0168 -0.0080 3. (1.99121) 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 0.8162 -0.0076 -0.0004 0.0000 0.3057 0.0090 0.0000 0.0133 0.0000 0.0170 -0.0069 ( 38.44%) 0.6200* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 -0.0194 0.0000 -0.0080 4. (1.99735) BD ( 1) C 1 - C 5 ( 50.00%) 0.7071* C 1 s( 28.10%)p 2.56( 71.86%)d 0.00( 0.04%) 0.0002 0.5299 -0.0142 0.0011 0.0000 0.0000 0.0000 0.0000 -0.8476 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0197 ( 50.00%) 0.7071* C 5 s( 28.10%)p 2.56( 71.86%)d 0.00( 0.04%) 0.0002 0.5299 -0.0142 0.0011 0.0000 0.0000 0.0000 0.0000 0.8476 0.0110 0.0000 0.0000 0.0000 0.0000 0.0197 5. (1.99121) BD ( 1) C 5 - H 6 ( 61.56%) 0.7846* C 5 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4896 0.0041 -0.0003 0.4084 -0.0038 -0.7066 0.0065 -0.3057 -0.0090 -0.0147 -0.0067 0.0115 -0.0085 -0.0069 ( 38.44%) 0.6200* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 -0.0097 0.0168 0.0080 6. (1.99121) BD ( 1) C 5 - H 7 ( 61.56%) 0.7846* C 5 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4896 -0.0041 0.0003 0.8162 -0.0076 0.0004 0.0000 0.3057 0.0090 0.0000 -0.0133 0.0000 -0.0170 0.0069 ( 38.44%) 0.6200* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0194 0.0000 -0.0080 7. (1.99121) BD ( 1) C 5 - H 8 ( 61.56%) 0.7846* C 5 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4896 0.0041 -0.0003 0.4078 -0.0038 0.7070 -0.0065 -0.3057 -0.0090 0.0147 -0.0067 -0.0115 -0.0085 -0.0069 ( 38.44%) 0.6200* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 -0.0097 -0.0168 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 5 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 0.0184 0.8727 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4707 0.0001 -0.1287 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 0.0184 0.8727 0.0000 0.0000 0.1287 -0.0001 -0.4707 0.0000 0.0000 12. (0.00027) RY*( 3) C 1 s( 2.41%)p40.37( 97.42%)d 0.07( 0.16%) 0.0000 0.0071 -0.0807 0.1325 0.0000 0.0000 0.0000 0.0000 0.0197 -0.9868 0.0000 0.0000 0.0000 0.0000 0.0405 13. (0.00008) RY*( 4) C 1 s( 95.19%)p 0.00( 0.25%)d 0.05( 4.56%) 14. (0.00000) RY*( 5) C 1 s( 97.25%)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%)d45.05( 97.83%) 16. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 22.56%)d 3.43( 77.44%) 17. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 21.71%)d 3.61( 78.29%) 18. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 1.32%)d74.51( 98.68%) 19. (0.00000) RY*(10) C 1 s( 5.13%)p 0.02( 0.08%)d18.48( 94.79%) 20. (0.00095) RY*( 1) H 2 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 -0.0160 0.0278 -0.1114 21. (0.00009) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00007) RY*( 3) H 2 s( 1.33%)p74.10( 98.67%) 23. (0.00001) RY*( 4) H 2 s( 0.06%)p99.99( 99.94%) 24. (0.00095) RY*( 1) H 3 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 -0.0161 -0.0277 -0.1114 25. (0.00009) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 26. (0.00007) RY*( 3) H 3 s( 1.33%)p74.10( 98.67%) 27. (0.00001) RY*( 4) H 3 s( 0.06%)p99.99( 99.94%) 28. (0.00095) RY*( 1) H 4 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 0.0320 -0.0001 -0.1114 29. (0.00009) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 30. (0.00007) RY*( 3) H 4 s( 1.33%)p74.10( 98.67%) 31. (0.00001) RY*( 4) H 4 s( 0.06%)p99.99( 99.94%) 32. (0.00115) RY*( 1) C 5 s( 0.00%)p 1.00( 76.19%)d 0.31( 23.81%) 0.0000 0.0000 0.0000 0.0000 0.0184 0.8727 0.0000 0.0000 0.0000 0.0000 0.0000 0.4707 0.0001 0.1287 0.0000 33. (0.00115) RY*( 2) C 5 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 0.0184 0.8727 0.0000 0.0000 -0.1287 -0.0001 0.4707 0.0000 0.0000 34. (0.00027) RY*( 3) C 5 s( 2.41%)p40.37( 97.42%)d 0.07( 0.16%) 0.0000 0.0071 -0.0807 0.1325 0.0000 0.0000 0.0000 0.0000 -0.0197 0.9868 0.0000 0.0000 0.0000 0.0000 0.0405 35. (0.00008) RY*( 4) C 5 s( 95.19%)p 0.00( 0.25%)d 0.05( 4.56%) 36. (0.00000) RY*( 5) C 5 s( 97.25%)p 0.02( 2.33%)d 0.00( 0.43%) 37. (0.00000) RY*( 6) C 5 s( 0.00%)p 1.00( 2.17%)d45.05( 97.83%) 38. (0.00000) RY*( 7) C 5 s( 0.00%)p 1.00( 22.56%)d 3.43( 77.44%) 39. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 21.71%)d 3.61( 78.29%) 40. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 1.32%)d74.51( 98.68%) 41. (0.00000) RY*(10) C 5 s( 5.13%)p 0.02( 0.08%)d18.48( 94.79%) 42. (0.00095) RY*( 1) H 6 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 0.0161 -0.0277 0.1114 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%)p74.10( 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 -0.0320 -0.0001 0.1114 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%)p74.10( 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 0.0160 0.0278 0.1114 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%)p74.10( 98.67%) 53. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 54. (0.00715) BD*( 1) C 1 - H 2 ( 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 0.4078 -0.0038 -0.7070 0.0065 -0.3057 -0.0090 0.0147 0.0067 -0.0115 0.0085 0.0069 ( 61.56%) -0.7846* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0097 0.0168 0.0080 55. (0.00715) 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 0.4084 -0.0038 0.7066 -0.0065 -0.3057 -0.0090 -0.0147 0.0067 0.0115 0.0085 0.0069 ( 61.56%) -0.7846* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0097 -0.0168 0.0080 56. (0.00715) 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 -0.8162 0.0076 0.0004 0.0000 -0.3057 -0.0090 0.0000 -0.0133 0.0000 -0.0170 0.0069 ( 61.56%) -0.7846* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0194 0.0000 0.0080 57. (0.00151) BD*( 1) C 1 - C 5 ( 50.00%) 0.7071* C 1 s( 28.10%)p 2.56( 71.86%)d 0.00( 0.04%) 0.0002 0.5299 -0.0142 0.0011 0.0000 0.0000 0.0000 0.0000 -0.8476 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0197 ( 50.00%) -0.7071* C 5 s( 28.10%)p 2.56( 71.86%)d 0.00( 0.04%) 0.0002 0.5299 -0.0142 0.0011 0.0000 0.0000 0.0000 0.0000 0.8476 0.0110 0.0000 0.0000 0.0000 0.0000 0.0197 58. (0.00715) BD*( 1) C 5 - H 6 ( 38.44%) 0.6200* C 5 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4896 -0.0041 0.0003 -0.4084 0.0038 0.7066 -0.0065 0.3057 0.0090 0.0147 0.0067 -0.0115 0.0085 0.0069 ( 61.56%) -0.7846* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0097 -0.0168 -0.0080 59. (0.00715) BD*( 1) C 5 - H 7 ( 38.44%) 0.6200* C 5 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4896 0.0041 -0.0003 -0.8162 0.0076 -0.0004 0.0000 -0.3057 -0.0090 0.0000 0.0133 0.0000 0.0170 -0.0069 ( 61.56%) -0.7846* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0194 0.0000 0.0080 60. (0.00715) BD*( 1) C 5 - H 8 ( 38.44%) 0.6200* C 5 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4896 -0.0041 0.0003 -0.4078 0.0038 -0.7070 0.0065 0.3057 0.0090 -0.0147 0.0067 0.0115 0.0085 0.0069 ( 61.56%) -0.7846* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0097 0.0168 -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 1. BD ( 1) C 1 - H 2 / 58. BD*( 1) C 5 - H 6 2.71 0.95 0.045 2. BD ( 1) C 1 - H 3 / 60. BD*( 1) C 5 - H 8 2.71 0.95 0.045 3. BD ( 1) C 1 - H 4 / 32. RY*( 1) C 5 0.61 1.53 0.027 3. BD ( 1) C 1 - H 4 / 59. BD*( 1) C 5 - H 7 2.71 0.95 0.045 5. BD ( 1) C 5 - H 6 / 54. BD*( 1) C 1 - H 2 2.71 0.95 0.045 6. BD ( 1) C 5 - H 7 / 10. RY*( 1) C 1 0.61 1.53 0.027 6. BD ( 1) C 5 - H 7 / 56. BD*( 1) C 1 - H 4 2.71 0.95 0.045 7. BD ( 1) C 5 - H 8 / 55. BD*( 1) C 1 - H 3 2.71 0.95 0.045 8. CR ( 1) C 1 / 34. RY*( 3) C 5 1.25 10.66 0.103 9. CR ( 1) C 5 / 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 - H 2 1.99121 -0.48352 58(v) 2. BD ( 1) C 1 - H 3 1.99121 -0.48352 60(v) 3. BD ( 1) C 1 - H 4 1.99121 -0.48352 59(v),32(v) 4. BD ( 1) C 1 - C 5 1.99735 -0.58312 5. BD ( 1) C 5 - H 6 1.99121 -0.48352 54(v) 6. BD ( 1) C 5 - H 7 1.99121 -0.48352 56(v),10(v) 7. BD ( 1) C 5 - H 8 1.99121 -0.48352 55(v) 8. CR ( 1) C 1 1.99950 -10.04526 34(v) 9. CR ( 1) C 5 1.99950 -10.04526 12(v) 10. RY*( 1) C 1 0.00115 1.04677 11. RY*( 2) C 1 0.00115 1.04677 12. RY*( 3) C 1 0.00027 0.61893 13. RY*( 4) C 1 0.00008 1.49767 14. RY*( 5) C 1 0.00000 4.04057 15. RY*( 6) C 1 0.00000 2.30340 16. RY*( 7) C 1 0.00000 1.85442 17. RY*( 8) C 1 0.00000 1.84163 18. RY*( 9) C 1 0.00000 2.29061 19. RY*( 10) C 1 0.00000 2.30604 20. RY*( 1) H 2 0.00095 0.67825 21. RY*( 2) H 2 0.00009 2.32398 22. RY*( 3) H 2 0.00007 2.27959 23. RY*( 4) H 2 0.00001 3.01119 24. RY*( 1) H 3 0.00095 0.67825 25. RY*( 2) H 3 0.00009 2.32398 26. RY*( 3) H 3 0.00007 2.27959 27. RY*( 4) H 3 0.00001 3.01119 28. RY*( 1) H 4 0.00095 0.67825 29. RY*( 2) H 4 0.00009 2.32398 30. RY*( 3) H 4 0.00007 2.27959 31. RY*( 4) H 4 0.00001 3.01119 32. RY*( 1) C 5 0.00115 1.04677 33. RY*( 2) C 5 0.00115 1.04677 34. RY*( 3) C 5 0.00027 0.61893 35. RY*( 4) C 5 0.00008 1.49767 36. RY*( 5) C 5 0.00000 4.04057 37. RY*( 6) C 5 0.00000 2.30340 38. RY*( 7) C 5 0.00000 1.85442 39. RY*( 8) C 5 0.00000 1.84163 40. RY*( 9) C 5 0.00000 2.29061 41. RY*( 10) C 5 0.00000 2.30604 42. RY*( 1) H 6 0.00095 0.67825 43. RY*( 2) H 6 0.00009 2.32398 44. RY*( 3) H 6 0.00007 2.27959 45. RY*( 4) H 6 0.00001 3.01119 46. RY*( 1) H 7 0.00095 0.67825 47. RY*( 2) H 7 0.00009 2.32398 48. RY*( 3) H 7 0.00007 2.27959 49. RY*( 4) H 7 0.00001 3.01119 50. RY*( 1) H 8 0.00095 0.67825 51. RY*( 2) H 8 0.00009 2.32398 52. RY*( 3) H 8 0.00007 2.27959 53. RY*( 4) H 8 0.00001 3.01119 54. BD*( 1) C 1 - H 2 0.00715 0.46718 55. BD*( 1) C 1 - H 3 0.00715 0.46718 56. BD*( 1) C 1 - H 4 0.00715 0.46718 57. BD*( 1) C 1 - C 5 0.00151 0.39902 58. BD*( 1) C 5 - H 6 0.00715 0.46718 59. BD*( 1) C 5 - H 7 0.00715 0.46718 60. BD*( 1) C 5 - H 8 0.00715 0.46718 ------------------------------- Total Lewis 17.94364 ( 99.6869%) Valence non-Lewis 0.04440 ( 0.2466%) Rydberg non-Lewis 0.01197 ( 0.0665%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-232A-034|FOpt|RB3LYP|6-31G(d,p)|C2H6|EZP16| 01-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connect ivity||Title Card Required||0,1|C,-1.2620893314,4.9803510429,-0.004033 8767|H,-0.9140408346,3.9424357372,0.0278558723|H,-0.9148652504,5.47228 18941,0.9107679429|H,-2.3566618873,4.9616549968,0.0273392263|C,-0.7520 409442,5.7016493005,-1.2533710555|H,-1.1008604588,6.7392911046,-1.2857 334813|H,0.3425307581,5.7211637417,-1.2842720108|H,-1.0984931537,5.209 1735557,-2.1681723461||Version=EM64W-G09RevD.01|State=1-A1|HF=-79.8387 385|RMSD=1.934e-009|RMSF=3.819e-005|Dipole=0.,0.,0.|Quadrupole=0.07464 23,0.0373232,-0.1119654,-0.0527814,0.0914209,0.1292852|PG=D03 [C3(C1.C 1),X(H6)]||@ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 01 16:45:08 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\BH3-NH3\EP_ethane.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2620893314,4.9803510429,-0.0040338767 H,0,-0.9140408346,3.9424357372,0.0278558723 H,0,-0.9148652504,5.4722818941,0.9107679429 H,0,-2.3566618873,4.9616549968,0.0273392263 C,0,-0.7520409442,5.7016493005,-1.2533710555 H,0,-1.1008604588,6.7392911046,-1.2857334813 H,0,0.3425307581,5.7211637417,-1.2842720108 H,0,-1.0984931537,5.2091735557,-2.1681723461 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0952 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0952 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0952 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5301 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0952 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0952 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0952 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.4943 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.4943 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.3824 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.4943 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.3824 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.3824 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.3824 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 111.3824 calculate D2E/DX2 analytically ! ! A9 A(1,5,8) 111.3824 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.4943 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 107.4943 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 107.4943 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 179.9469 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -60.0531 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,8) 59.9469 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -60.0531 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 59.9469 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,8) 179.9469 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 59.9469 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 179.9469 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,8) -60.0531 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -1.262089 4.980351 -0.004034 2 1 0 -0.914041 3.942436 0.027856 3 1 0 -0.914865 5.472282 0.910768 4 1 0 -2.356662 4.961655 0.027339 5 6 0 -0.752041 5.701649 -1.253371 6 1 0 -1.100860 6.739291 -1.285733 7 1 0 0.342531 5.721164 -1.284272 8 1 0 -1.098493 5.209174 -2.168172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095182 0.000000 3 H 1.095182 1.766342 0.000000 4 H 1.095182 1.766342 1.766342 0.000000 5 C 1.530119 2.182342 2.182342 2.182342 0.000000 6 H 2.182342 3.095613 2.542543 2.541887 1.095182 7 H 2.182342 2.542543 2.541887 3.095613 1.095182 8 H 2.182342 2.541887 3.095613 2.542543 1.095182 6 7 8 6 H 0.000000 7 H 1.766342 0.000000 8 H 1.766342 1.766342 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 NOp 6 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.765059 2 1 0 -0.509490 0.883407 1.164353 3 1 0 -0.510308 -0.882935 1.164353 4 1 0 1.019798 -0.000472 1.164353 5 6 0 0.000000 0.000000 -0.765059 6 1 0 0.510308 -0.882935 -1.164353 7 1 0 -1.019798 -0.000472 -1.164353 8 1 0 0.509490 0.883407 -1.164353 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3623301 19.9047151 19.9047151 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted cartesian basis functions of B symmetry. There are 30 symmetry adapted basis functions of A symmetry. There are 30 symmetry adapted basis functions of B symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1336125084 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= 5.79D-03 NBF= 30 30 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 30 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\BH3-NH3\EP_ethane.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) Keep R1 ints in memory in symmetry-blocked form, NReq=2591429. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8387384654 A.U. after 1 cycles NFock= 1 Conv=0.81D-10 -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=2562041. 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= 4.35D-01 2.56D-01. 9 vectors produced by pass 2 Test12= 5.10D-15 1.11D-08 XBig12= 4.35D-03 2.39D-02. 9 vectors produced by pass 3 Test12= 5.10D-15 1.11D-08 XBig12= 1.86D-05 1.15D-03. 9 vectors produced by pass 4 Test12= 5.10D-15 1.11D-08 XBig12= 8.91D-08 8.04D-05. 8 vectors produced by pass 5 Test12= 5.10D-15 1.11D-08 XBig12= 8.56D-11 3.05D-06. 3 vectors produced by pass 6 Test12= 5.10D-15 1.11D-08 XBig12= 7.34D-14 7.96D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 56 with 9 vectors. Isotropic polarizability for W= 0.000000 23.38 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 (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17265 -10.17244 -0.74765 -0.61192 -0.42941 Alpha occ. eigenvalues -- -0.42941 -0.36313 -0.33916 -0.33916 Alpha virt. eigenvalues -- 0.10498 0.15612 0.16390 0.16390 0.19006 Alpha virt. eigenvalues -- 0.19006 0.24203 0.50804 0.53951 0.53951 Alpha virt. eigenvalues -- 0.61920 0.61920 0.66610 0.86640 0.86640 Alpha virt. eigenvalues -- 0.88157 0.89477 0.89477 0.95352 1.06482 Alpha virt. eigenvalues -- 1.32785 1.32785 1.44062 1.67843 1.67843 Alpha virt. eigenvalues -- 1.86098 2.05741 2.05786 2.06507 2.06507 Alpha virt. eigenvalues -- 2.08733 2.08733 2.26633 2.26633 2.33837 Alpha virt. eigenvalues -- 2.47963 2.47963 2.68992 2.77408 2.79930 Alpha virt. eigenvalues -- 2.79930 2.90604 2.90604 3.14627 3.23726 Alpha virt. eigenvalues -- 3.39672 3.39672 3.52107 3.52107 4.32113 Alpha virt. eigenvalues -- 4.57961 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A2)--O (A1)--O (A2)--O (E)--O Eigenvalues -- -10.17265 -10.17244 -0.74765 -0.61192 -0.42941 1 1 C 1S 0.70203 0.70221 -0.14918 -0.13002 0.00000 2 2S 0.03495 0.03526 0.28617 0.25952 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.31682 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 5 2PZ 0.00016 -0.00005 -0.05876 0.12750 0.00000 6 3S -0.00874 -0.01485 0.23306 0.25235 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.13684 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00085 0.00220 -0.00996 0.03677 0.00000 10 4XX -0.00640 -0.00617 -0.00937 -0.00190 0.00949 11 4YY -0.00640 -0.00617 -0.00937 -0.00190 -0.00949 12 4ZZ -0.00676 -0.00611 0.00263 -0.01724 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00094 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00020 0.00001 0.08773 0.11977 -0.08908 17 2S 0.00191 0.00179 0.02271 0.05165 -0.07214 18 3PX -0.00006 -0.00009 0.00411 0.00473 0.00351 19 3PY 0.00010 0.00015 -0.00713 -0.00820 0.00414 20 3PZ 0.00000 0.00004 -0.00391 -0.00184 0.00242 21 3 H 1S -0.00020 0.00001 0.08773 0.11977 -0.08923 22 2S 0.00191 0.00179 0.02271 0.05165 -0.07227 23 3PX -0.00006 -0.00009 0.00412 0.00473 0.00351 24 3PY -0.00010 -0.00015 0.00713 0.00819 -0.00414 25 3PZ 0.00000 0.00004 -0.00391 -0.00184 0.00243 26 4 H 1S -0.00020 0.00001 0.08773 0.11977 0.17831 27 2S 0.00191 0.00179 0.02271 0.05165 0.14441 28 3PX 0.00011 0.00017 -0.00823 -0.00946 -0.00366 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00004 -0.00391 -0.00184 -0.00485 31 5 C 1S 0.70203 -0.70221 -0.14918 0.13002 0.00000 32 2S 0.03495 -0.03526 0.28617 -0.25952 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.31682 34 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 35 2PZ -0.00016 -0.00005 0.05876 0.12750 0.00000 36 3S -0.00874 0.01485 0.23306 -0.25235 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.13684 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00085 0.00220 0.00996 0.03677 0.00000 40 4XX -0.00640 0.00617 -0.00937 0.00190 -0.00949 41 4YY -0.00640 0.00617 -0.00937 0.00190 0.00949 42 4ZZ -0.00676 0.00611 0.00263 0.01724 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00094 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00020 -0.00001 0.08773 -0.11977 0.08923 47 2S 0.00191 -0.00179 0.02271 -0.05165 0.07227 48 3PX 0.00006 -0.00009 -0.00412 0.00473 0.00351 49 3PY -0.00010 0.00015 0.00713 -0.00819 0.00414 50 3PZ 0.00000 0.00004 0.00391 -0.00184 0.00243 51 7 H 1S -0.00020 -0.00001 0.08773 -0.11977 -0.17831 52 2S 0.00191 -0.00179 0.02271 -0.05165 -0.14441 53 3PX -0.00011 0.00017 0.00823 -0.00946 -0.00366 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00004 0.00391 -0.00184 -0.00485 56 8 H 1S -0.00020 -0.00001 0.08773 -0.11977 0.08908 57 2S 0.00191 -0.00179 0.02271 -0.05165 0.07214 58 3PX 0.00006 -0.00009 -0.00411 0.00473 0.00351 59 3PY 0.00010 -0.00015 -0.00713 0.00820 -0.00414 60 3PZ 0.00000 0.00004 0.00391 -0.00184 0.00242 6 7 8 9 10 (E)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.42941 -0.36313 -0.33916 -0.33916 0.10498 1 1 C 1S 0.00000 0.01815 0.00000 0.00000 -0.09867 2 2S 0.00000 -0.04231 0.00000 0.00000 0.12472 3 2PX -0.00001 0.00000 0.31274 -0.00001 0.00000 4 2PY 0.31682 0.00000 0.00001 0.31274 0.00000 5 2PZ 0.00000 0.41136 0.00000 0.00000 0.12529 6 3S 0.00000 -0.05805 0.00000 0.00000 1.58814 7 3PX 0.00000 0.00000 0.14040 -0.00001 0.00000 8 3PY 0.13684 0.00000 0.00001 0.14040 0.00000 9 3PZ 0.00000 0.18566 0.00000 0.00000 0.49075 10 4XX -0.00002 0.01018 0.01341 -0.00002 -0.01366 11 4YY 0.00002 0.01018 -0.01341 0.00002 -0.01366 12 4ZZ 0.00000 -0.01351 0.00000 0.00000 0.00061 13 4XY -0.01095 0.00000 -0.00002 -0.01549 0.00000 14 4XZ 0.00000 0.00000 0.01972 0.00000 0.00000 15 4YZ 0.00094 0.00000 0.00000 0.01972 0.00000 16 2 H 1S 0.15446 0.08229 -0.10826 0.18772 -0.01233 17 2S 0.12510 0.08276 -0.11021 0.19110 -0.78161 18 3PX 0.00414 0.00205 0.00385 0.00436 0.00191 19 3PY -0.00128 -0.00355 0.00436 -0.00120 -0.00332 20 3PZ -0.00420 0.00613 0.00136 -0.00235 0.00302 21 3 H 1S -0.15437 0.08229 -0.10844 -0.18762 -0.01233 22 2S -0.12503 0.08276 -0.11039 -0.19100 -0.78161 23 3PX -0.00414 0.00205 0.00384 -0.00437 0.00192 24 3PY -0.00127 0.00355 -0.00437 -0.00119 0.00332 25 3PZ 0.00420 0.00613 0.00136 0.00235 0.00302 26 4 H 1S -0.00009 0.08229 0.21670 -0.00010 -0.01233 27 2S -0.00008 0.08276 0.22060 -0.00010 -0.78161 28 3PX 0.00000 -0.00410 -0.00372 0.00001 -0.00383 29 3PY 0.00590 0.00000 0.00001 0.00637 0.00000 30 3PZ 0.00000 0.00613 -0.00272 0.00000 0.00302 31 5 C 1S 0.00000 0.01815 0.00000 0.00000 -0.09867 32 2S 0.00000 -0.04231 0.00000 0.00000 0.12472 33 2PX 0.00001 0.00000 -0.31274 -0.00001 0.00000 34 2PY 0.31682 0.00000 0.00001 -0.31274 0.00000 35 2PZ 0.00000 -0.41136 0.00000 0.00000 -0.12529 36 3S 0.00000 -0.05805 0.00000 0.00000 1.58814 37 3PX 0.00000 0.00000 -0.14040 -0.00001 0.00000 38 3PY 0.13684 0.00000 0.00001 -0.14040 0.00000 39 3PZ 0.00000 -0.18566 0.00000 0.00000 -0.49075 40 4XX -0.00002 0.01018 0.01341 0.00002 -0.01366 41 4YY 0.00002 0.01018 -0.01341 -0.00002 -0.01366 42 4ZZ 0.00000 -0.01351 0.00000 0.00000 0.00061 43 4XY 0.01095 0.00000 0.00002 -0.01549 0.00000 44 4XZ 0.00000 0.00000 0.01972 0.00000 0.00000 45 4YZ -0.00094 0.00000 0.00000 0.01972 0.00000 46 6 H 1S -0.15437 0.08229 -0.10844 0.18762 -0.01233 47 2S -0.12503 0.08276 -0.11039 0.19100 -0.78161 48 3PX 0.00414 -0.00205 -0.00384 -0.00437 -0.00192 49 3PY -0.00127 0.00355 -0.00437 0.00119 0.00332 50 3PZ -0.00420 -0.00613 -0.00136 0.00235 -0.00302 51 7 H 1S -0.00009 0.08229 0.21670 0.00010 -0.01233 52 2S -0.00008 0.08276 0.22060 0.00010 -0.78161 53 3PX 0.00000 0.00410 0.00372 0.00001 0.00383 54 3PY 0.00590 0.00000 0.00001 -0.00637 0.00000 55 3PZ 0.00000 -0.00613 0.00272 0.00000 -0.00302 56 8 H 1S 0.15446 0.08229 -0.10826 -0.18772 -0.01233 57 2S 0.12510 0.08276 -0.11021 -0.19110 -0.78161 58 3PX -0.00414 -0.00205 -0.00385 0.00436 -0.00191 59 3PY -0.00128 -0.00355 0.00436 0.00120 -0.00332 60 3PZ 0.00420 -0.00613 -0.00136 -0.00235 -0.00302 11 12 13 14 15 (A2)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.15612 0.16390 0.16390 0.19006 0.19006 1 1 C 1S -0.13186 0.00000 0.00000 0.00000 0.00000 2 2S 0.12602 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00050 -0.29151 -0.00064 -0.27403 4 2PY 0.00000 -0.29151 -0.00050 0.27403 -0.00064 5 2PZ 0.03005 0.00000 0.00000 0.00000 0.00000 6 3S 2.30169 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00248 -0.76063 -0.00151 -1.26108 8 3PY 0.00000 -0.76063 -0.00248 1.26108 -0.00151 9 3PZ -0.24951 0.00000 0.00000 0.00000 0.00000 10 4XX -0.01088 -0.00004 0.00656 0.00002 0.01212 11 4YY -0.01088 0.00004 -0.00656 -0.00002 -0.01212 12 4ZZ -0.01816 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.00757 -0.00005 0.01400 -0.00002 14 4XZ 0.00000 0.00002 0.02144 0.00005 -0.01087 15 4YZ 0.00000 0.02144 -0.00002 0.01087 0.00005 16 2 H 1S -0.01585 0.08101 -0.04659 -0.04623 -0.02646 17 2S -0.78918 1.02843 -0.59023 -1.16072 -0.66657 18 3PX 0.00212 -0.00288 -0.00341 0.00501 -0.00731 19 3PY -0.00367 -0.00004 -0.00290 0.00151 -0.00501 20 3PZ -0.00308 0.00642 -0.00372 0.00555 0.00323 21 3 H 1S -0.01585 -0.08086 -0.04686 0.04603 -0.02681 22 2S -0.78918 -1.02536 -0.59553 1.15763 -0.67193 23 3PX 0.00212 0.00291 -0.00338 -0.00502 -0.00729 24 3PY 0.00367 -0.00006 0.00289 0.00152 0.00502 25 3PZ -0.00308 -0.00643 -0.00369 -0.00558 0.00319 26 4 H 1S -0.01585 -0.00015 0.09345 0.00020 0.05326 27 2S -0.78918 -0.00306 1.18576 0.00309 1.33850 28 3PX -0.00424 -0.00001 0.00162 0.00001 0.00138 29 3PY 0.00000 -0.00506 -0.00003 0.01019 -0.00001 30 3PZ -0.00308 0.00002 0.00742 0.00002 -0.00643 31 5 C 1S 0.13186 0.00000 0.00000 0.00000 0.00000 32 2S -0.12602 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00050 -0.29151 -0.00064 0.27403 34 2PY 0.00000 -0.29151 0.00050 -0.27403 -0.00064 35 2PZ 0.03005 0.00000 0.00000 0.00000 0.00000 36 3S -2.30169 0.00000 0.00000 0.00000 0.00000 37 3PX 0.00000 -0.00248 -0.76063 -0.00151 1.26108 38 3PY 0.00000 -0.76063 0.00248 -1.26108 -0.00151 39 3PZ -0.24951 0.00000 0.00000 0.00000 0.00000 40 4XX 0.01088 -0.00004 -0.00656 -0.00002 0.01212 41 4YY 0.01088 0.00004 0.00656 0.00002 -0.01212 42 4ZZ 0.01816 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00757 -0.00005 0.01400 0.00002 44 4XZ 0.00000 0.00002 -0.02144 -0.00005 -0.01087 45 4YZ 0.00000 -0.02144 -0.00002 0.01087 -0.00005 46 6 H 1S 0.01585 -0.08086 0.04686 -0.04603 -0.02681 47 2S 0.78918 -1.02536 0.59553 -1.15763 -0.67193 48 3PX 0.00212 -0.00291 -0.00338 -0.00502 0.00729 49 3PY -0.00367 -0.00006 -0.00289 -0.00152 0.00502 50 3PZ -0.00308 0.00643 -0.00369 -0.00558 -0.00319 51 7 H 1S 0.01585 -0.00015 -0.09345 -0.00020 0.05326 52 2S 0.78918 -0.00306 -1.18576 -0.00309 1.33850 53 3PX -0.00424 0.00001 0.00162 0.00001 -0.00138 54 3PY 0.00000 -0.00506 0.00003 -0.01019 -0.00001 55 3PZ -0.00308 -0.00002 0.00742 0.00002 0.00643 56 8 H 1S 0.01585 0.08101 0.04659 0.04623 -0.02646 57 2S 0.78918 1.02843 0.59023 1.16072 -0.66657 58 3PX 0.00212 0.00288 -0.00341 0.00501 0.00731 59 3PY 0.00367 -0.00004 0.00290 -0.00151 -0.00501 60 3PZ -0.00308 -0.00642 -0.00372 0.00555 -0.00323 16 17 18 19 20 (A2)--V (A1)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.24203 0.50804 0.53951 0.53951 0.61920 1 1 C 1S 0.04642 0.01191 0.00000 0.00000 0.00000 2 2S -0.04453 0.04345 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.43728 0.00025 -0.00004 4 2PY 0.00000 0.00000 -0.00025 -0.43728 -0.64829 5 2PZ 0.35918 -0.60337 0.00000 0.00000 0.00000 6 3S -0.87241 0.35385 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.74321 -0.00038 -0.00012 8 3PY 0.00000 0.00000 0.00038 0.74321 1.75748 9 3PZ 1.68013 0.91310 0.00000 0.00000 0.00000 10 4XX -0.01240 -0.02105 -0.05057 0.00008 0.00008 11 4YY -0.01240 -0.02105 0.05057 -0.00008 -0.00008 12 4ZZ 0.02783 0.10958 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00009 0.05840 0.05120 14 4XZ 0.00000 0.00000 -0.05535 -0.00001 0.00007 15 4YZ 0.00000 0.00000 0.00001 -0.05535 0.01568 16 2 H 1S -0.05472 -0.11476 0.20813 -0.36091 -0.18332 17 2S -0.41558 -0.03417 0.01785 -0.03104 -0.47277 18 3PX 0.00252 -0.00400 0.01987 -0.00045 -0.00360 19 3PY -0.00437 0.00694 -0.00043 0.02040 0.03411 20 3PZ 0.01077 0.02325 0.00849 -0.01469 0.04444 21 3 H 1S -0.05472 -0.11476 0.20849 0.36070 0.18296 22 2S -0.41558 -0.03417 0.01795 0.03098 0.47259 23 3PX 0.00252 -0.00401 0.01989 0.00044 0.00359 24 3PY 0.00437 -0.00694 0.00045 0.02039 0.03412 25 3PZ 0.01077 0.02325 0.00847 0.01470 -0.04444 26 4 H 1S -0.05472 -0.11476 -0.41662 0.00020 0.00036 27 2S -0.41558 -0.03417 -0.03580 0.00006 0.00018 28 3PX -0.00505 0.00801 0.02065 -0.00002 0.00000 29 3PY 0.00000 0.00000 0.00000 0.01963 0.02789 30 3PZ 0.01077 0.02325 -0.01696 -0.00001 0.00000 31 5 C 1S -0.04642 0.01191 0.00000 0.00000 0.00000 32 2S 0.04453 0.04345 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.43728 -0.00025 -0.00004 34 2PY 0.00000 0.00000 0.00025 -0.43728 0.64829 35 2PZ 0.35918 0.60337 0.00000 0.00000 0.00000 36 3S 0.87241 0.35385 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.74321 0.00038 -0.00012 38 3PY 0.00000 0.00000 -0.00038 0.74321 -1.75748 39 3PZ 1.68013 -0.91310 0.00000 0.00000 0.00000 40 4XX 0.01240 -0.02105 0.05057 0.00008 -0.00008 41 4YY 0.01240 -0.02105 -0.05057 -0.00008 0.00008 42 4ZZ -0.02783 0.10958 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00009 -0.05840 0.05120 44 4XZ 0.00000 0.00000 0.05535 -0.00001 -0.00007 45 4YZ 0.00000 0.00000 0.00001 0.05535 0.01568 46 6 H 1S 0.05472 -0.11476 -0.20849 0.36070 -0.18296 47 2S 0.41558 -0.03417 -0.01795 0.03098 -0.47259 48 3PX 0.00252 0.00401 0.01989 -0.00044 0.00359 49 3PY -0.00437 -0.00694 -0.00045 0.02039 -0.03412 50 3PZ 0.01077 -0.02325 0.00847 -0.01470 -0.04444 51 7 H 1S 0.05472 -0.11476 0.41662 0.00020 -0.00036 52 2S 0.41558 -0.03417 0.03580 0.00006 -0.00018 53 3PX -0.00505 -0.00801 0.02065 0.00002 0.00000 54 3PY 0.00000 0.00000 0.00000 0.01963 -0.02789 55 3PZ 0.01077 -0.02325 -0.01696 0.00001 0.00000 56 8 H 1S 0.05472 -0.11476 -0.20813 -0.36091 0.18332 57 2S 0.41558 -0.03417 -0.01785 -0.03104 0.47277 58 3PX 0.00252 0.00400 0.01987 0.00045 -0.00360 59 3PY 0.00437 0.00694 0.00043 0.02040 -0.03411 60 3PZ 0.01077 -0.02325 0.00849 0.01469 0.04444 21 22 23 24 25 (E)--V (A2)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.61920 0.66610 0.86640 0.86640 0.88157 1 1 C 1S 0.00000 -0.04654 0.00000 0.00000 0.05246 2 2S 0.00000 0.31895 0.00000 0.00000 -0.40536 3 2PX -0.64829 0.00000 0.62620 0.00006 0.00000 4 2PY 0.00004 0.00000 -0.00006 0.62620 0.00000 5 2PZ 0.00000 -0.77805 0.00000 0.00000 -0.32606 6 3S 0.00000 -0.93073 0.00000 0.00000 0.71055 7 3PX 1.75748 0.00000 -1.10676 -0.00064 0.00000 8 3PY 0.00012 0.00000 0.00064 -1.10676 0.00000 9 3PZ 0.00000 1.80833 0.00000 0.00000 0.25783 10 4XX -0.04434 0.03045 -0.10032 0.00020 0.07099 11 4YY 0.04434 0.03045 0.10032 -0.00020 0.07099 12 4ZZ 0.00000 -0.07914 0.00000 0.00000 -0.07647 13 4XY 0.00009 0.00000 0.00023 0.11584 0.00000 14 4XZ 0.01568 0.00000 -0.13770 0.00001 0.00000 15 4YZ -0.00007 0.00000 -0.00001 -0.13770 0.00000 16 2 H 1S 0.10542 -0.12770 0.24374 -0.42314 0.47649 17 2S 0.27274 -0.27897 -0.66860 1.15896 -0.45006 18 3PX 0.02997 -0.00242 -0.00184 0.03934 -0.03205 19 3PY -0.00360 0.00420 0.03937 -0.04742 0.05557 20 3PZ -0.02566 -0.01853 0.00928 -0.01611 0.00017 21 3 H 1S 0.10605 -0.12770 0.24458 0.42266 0.47649 22 2S 0.27306 -0.27897 -0.66939 -1.15850 -0.45006 23 3PX 0.02996 -0.00243 -0.00194 -0.03943 -0.03210 24 3PY 0.00359 -0.00420 -0.03940 -0.04732 -0.05555 25 3PZ -0.02565 -0.01853 0.00932 0.01609 0.00017 26 4 H 1S -0.21147 -0.12770 -0.48832 0.00048 0.47649 27 2S -0.54581 -0.27897 1.33799 -0.00045 -0.45006 28 3PX 0.03619 0.00485 -0.07011 0.00004 0.06415 29 3PY 0.00000 0.00000 0.00007 0.02085 -0.00003 30 3PZ 0.05131 -0.01853 -0.01859 0.00002 0.00017 31 5 C 1S 0.00000 0.04654 0.00000 0.00000 0.05246 32 2S 0.00000 -0.31895 0.00000 0.00000 -0.40536 33 2PX 0.64829 0.00000 0.62620 -0.00006 0.00000 34 2PY 0.00004 0.00000 0.00006 0.62620 0.00000 35 2PZ 0.00000 -0.77805 0.00000 0.00000 0.32606 36 3S 0.00000 0.93073 0.00000 0.00000 0.71055 37 3PX -1.75748 0.00000 -1.10676 0.00064 0.00000 38 3PY 0.00012 0.00000 -0.00064 -1.10676 0.00000 39 3PZ 0.00000 1.80833 0.00000 0.00000 -0.25783 40 4XX -0.04434 -0.03045 0.10032 0.00020 0.07099 41 4YY 0.04434 -0.03045 -0.10032 -0.00020 0.07099 42 4ZZ 0.00000 0.07914 0.00000 0.00000 -0.07647 43 4XY -0.00009 0.00000 0.00023 -0.11584 0.00000 44 4XZ 0.01568 0.00000 0.13770 0.00001 0.00000 45 4YZ 0.00007 0.00000 -0.00001 0.13770 0.00000 46 6 H 1S 0.10605 0.12770 -0.24458 0.42266 0.47649 47 2S 0.27306 0.27897 0.66939 -1.15850 -0.45006 48 3PX -0.02996 -0.00243 -0.00194 0.03943 0.03210 49 3PY 0.00359 0.00420 0.03940 -0.04732 -0.05555 50 3PZ 0.02565 -0.01853 0.00932 -0.01609 -0.00017 51 7 H 1S -0.21147 0.12770 0.48832 0.00048 0.47649 52 2S -0.54581 0.27897 -1.33799 -0.00045 -0.45006 53 3PX -0.03619 0.00485 -0.07011 -0.00004 -0.06415 54 3PY 0.00000 0.00000 -0.00007 0.02085 -0.00003 55 3PZ -0.05131 -0.01853 -0.01859 -0.00002 -0.00017 56 8 H 1S 0.10542 0.12770 -0.24374 -0.42314 0.47649 57 2S 0.27274 0.27897 0.66860 1.15896 -0.45006 58 3PX -0.02997 -0.00242 -0.00184 -0.03934 0.03205 59 3PY -0.00360 -0.00420 -0.03937 -0.04742 0.05557 60 3PZ 0.02566 -0.01853 0.00928 0.01611 -0.00017 26 27 28 29 30 (E)--V (E)--V (A2)--V (A1)--V (E)--V Eigenvalues -- 0.89477 0.89477 0.95352 1.06482 1.32785 1 1 C 1S 0.00000 0.00000 0.03726 -0.06227 0.00000 2 2S 0.00000 0.00000 -0.94708 -1.44315 0.00000 3 2PX -0.00024 0.41483 0.00000 0.00000 -0.00009 4 2PY 0.41483 0.00024 0.00000 0.00000 0.01874 5 2PZ 0.00000 0.00000 -0.29740 0.02715 0.00000 6 3S 0.00000 0.00000 2.10105 3.21311 0.00000 7 3PX 0.00049 -0.55977 0.00000 0.00000 0.00041 8 3PY -0.55977 -0.00049 0.00000 0.00000 0.07234 9 3PZ 0.00000 0.00000 0.60085 0.54320 0.00000 10 4XX 0.00025 -0.15593 0.02334 -0.04900 0.00040 11 4YY -0.00025 0.15593 0.02334 -0.04900 -0.00040 12 4ZZ 0.00000 0.00000 -0.05317 -0.14713 0.00000 13 4XY 0.18005 0.00029 0.00000 0.00000 0.26693 14 4XZ 0.00001 -0.06041 0.00000 0.00000 0.00001 15 4YZ -0.06041 -0.00001 0.00000 0.00000 0.42729 16 2 H 1S -0.54707 0.31536 0.38029 -0.18559 -0.05344 17 2S 0.88314 -0.50870 -0.86761 -0.79096 -0.03174 18 3PX 0.04873 0.03273 -0.03178 -0.00605 0.11110 19 3PY -0.02371 0.04872 0.05512 0.01046 0.00078 20 3PZ -0.03044 0.01758 0.01603 -0.01069 0.12098 21 3 H 1S 0.54664 0.31610 0.38029 -0.18559 0.05341 22 2S -0.88212 -0.51047 -0.86761 -0.79096 0.03204 23 3PX -0.04880 0.03259 -0.03184 -0.00604 -0.11120 24 3PY -0.02358 -0.04880 -0.05508 -0.01047 0.00098 25 3PZ 0.03044 0.01757 0.01603 -0.01069 -0.12091 26 4 H 1S 0.00043 -0.63146 0.38029 -0.18559 0.00003 27 2S -0.00102 1.01917 -0.86761 -0.79096 -0.00030 28 3PX 0.00008 -0.05180 0.06362 0.01208 0.00013 29 3PY 0.06081 0.00007 -0.00004 0.00000 0.19340 30 3PZ 0.00000 -0.03515 0.01603 -0.01069 -0.00007 31 5 C 1S 0.00000 0.00000 -0.03726 -0.06227 0.00000 32 2S 0.00000 0.00000 0.94708 -1.44315 0.00000 33 2PX -0.00024 -0.41483 0.00000 0.00000 0.00009 34 2PY -0.41483 0.00024 0.00000 0.00000 0.01874 35 2PZ 0.00000 0.00000 -0.29740 -0.02715 0.00000 36 3S 0.00000 0.00000 -2.10105 3.21311 0.00000 37 3PX 0.00049 0.55977 0.00000 0.00000 -0.00041 38 3PY 0.55977 -0.00049 0.00000 0.00000 0.07234 39 3PZ 0.00000 0.00000 0.60085 -0.54320 0.00000 40 4XX -0.00025 -0.15593 -0.02334 -0.04900 0.00040 41 4YY 0.00025 0.15593 -0.02334 -0.04900 -0.00040 42 4ZZ 0.00000 0.00000 0.05317 -0.14713 0.00000 43 4XY 0.18005 -0.00029 0.00000 0.00000 -0.26693 44 4XZ -0.00001 -0.06041 0.00000 0.00000 0.00001 45 4YZ -0.06041 0.00001 0.00000 0.00000 -0.42729 46 6 H 1S -0.54664 0.31610 -0.38029 -0.18559 0.05341 47 2S 0.88212 -0.51047 0.86761 -0.79096 0.03204 48 3PX -0.04880 -0.03259 -0.03184 0.00604 0.11120 49 3PY 0.02358 -0.04880 0.05508 -0.01047 0.00098 50 3PZ 0.03044 -0.01757 0.01603 0.01069 0.12091 51 7 H 1S -0.00043 -0.63146 -0.38029 -0.18559 0.00003 52 2S 0.00102 1.01917 0.86761 -0.79096 -0.00030 53 3PX 0.00008 0.05180 0.06362 -0.01208 -0.00013 54 3PY -0.06081 0.00007 0.00004 0.00000 0.19340 55 3PZ 0.00000 0.03515 0.01603 0.01069 0.00007 56 8 H 1S 0.54707 0.31536 -0.38029 -0.18559 -0.05344 57 2S -0.88314 -0.50870 0.86761 -0.79096 -0.03174 58 3PX 0.04873 -0.03273 -0.03178 0.00605 -0.11110 59 3PY 0.02371 0.04872 -0.05512 0.01046 0.00078 60 3PZ -0.03044 -0.01758 0.01603 0.01069 -0.12098 31 32 33 34 35 (E)--V (A2)--V (E)--V (E)--V (A1)--V Eigenvalues -- 1.32785 1.44062 1.67843 1.67843 1.86098 1 1 C 1S 0.00000 -0.13155 0.00000 0.00000 0.02663 2 2S 0.00000 -1.54710 0.00000 0.00000 -0.37453 3 2PX 0.01874 0.00000 -0.09115 -0.00001 0.00000 4 2PY 0.00009 0.00000 0.00001 -0.09115 0.00000 5 2PZ 0.00000 0.02020 0.00000 0.00000 0.30893 6 3S 0.00000 5.70882 0.00000 0.00000 0.02326 7 3PX 0.07234 0.00000 0.73725 0.00008 0.00000 8 3PY -0.00041 0.00000 -0.00008 0.73725 0.00000 9 3PZ 0.00000 -1.44147 0.00000 0.00000 -0.45475 10 4XX -0.23117 -0.08536 0.25846 -0.00029 -0.24643 11 4YY 0.23117 -0.08536 -0.25846 0.00029 -0.24643 12 4ZZ 0.00000 -0.00625 0.00000 0.00000 0.60755 13 4XY 0.00046 0.00000 -0.00033 -0.29845 0.00000 14 4XZ 0.42729 0.00000 -0.36385 0.00008 0.00000 15 4YZ -0.00001 0.00000 -0.00008 -0.36385 0.00000 16 2 H 1S 0.03082 -0.46466 0.07881 -0.13654 0.16576 17 2S 0.01867 -0.44775 0.13749 -0.23830 -0.04564 18 3PX 0.12933 0.00249 -0.03504 -0.08766 -0.01482 19 3PY 0.11108 -0.00430 -0.08767 0.06646 0.02569 20 3PZ -0.06976 -0.00236 0.15888 -0.27550 0.13416 21 3 H 1S 0.03087 -0.46466 0.07884 0.13652 0.16576 22 2S 0.01815 -0.44775 0.13763 0.23822 -0.04564 23 3PX 0.12913 0.00248 -0.03484 0.08779 -0.01484 24 3PY -0.11122 0.00431 0.08778 0.06625 -0.02568 25 3PZ -0.06989 -0.00236 0.15915 0.27534 0.13416 26 4 H 1S -0.06169 -0.46466 -0.15765 0.00001 0.16576 27 2S -0.03682 -0.44775 -0.27512 0.00008 -0.04564 28 3PX -0.06329 -0.00497 0.11700 -0.00011 0.02966 29 3PY 0.00010 -0.00001 -0.00012 -0.08559 -0.00001 30 3PZ 0.13965 -0.00236 -0.31803 0.00015 0.13416 31 5 C 1S 0.00000 0.13155 0.00000 0.00000 0.02663 32 2S 0.00000 1.54710 0.00000 0.00000 -0.37453 33 2PX 0.01874 0.00000 0.09115 -0.00001 0.00000 34 2PY -0.00009 0.00000 0.00001 0.09115 0.00000 35 2PZ 0.00000 0.02020 0.00000 0.00000 -0.30893 36 3S 0.00000 -5.70882 0.00000 0.00000 0.02326 37 3PX 0.07234 0.00000 -0.73725 0.00008 0.00000 38 3PY 0.00041 0.00000 -0.00008 -0.73725 0.00000 39 3PZ 0.00000 -1.44147 0.00000 0.00000 0.45475 40 4XX 0.23117 0.08536 0.25846 0.00029 -0.24643 41 4YY -0.23117 0.08536 -0.25846 -0.00029 -0.24643 42 4ZZ 0.00000 0.00625 0.00000 0.00000 0.60755 43 4XY 0.00046 0.00000 0.00033 -0.29845 0.00000 44 4XZ -0.42729 0.00000 -0.36385 -0.00008 0.00000 45 4YZ -0.00001 0.00000 0.00008 -0.36385 0.00000 46 6 H 1S -0.03087 0.46466 0.07884 -0.13652 0.16576 47 2S -0.01815 0.44775 0.13763 -0.23822 -0.04564 48 3PX 0.12913 0.00248 0.03484 0.08779 0.01484 49 3PY 0.11122 -0.00431 0.08778 -0.06625 -0.02568 50 3PZ -0.06989 -0.00236 -0.15915 0.27534 -0.13416 51 7 H 1S 0.06169 0.46466 -0.15765 -0.00001 0.16576 52 2S 0.03682 0.44775 -0.27512 -0.00008 -0.04564 53 3PX -0.06329 -0.00497 -0.11700 -0.00011 -0.02966 54 3PY -0.00010 0.00001 -0.00012 0.08559 -0.00001 55 3PZ 0.13965 -0.00236 0.31803 0.00015 -0.13416 56 8 H 1S -0.03082 0.46466 0.07881 0.13654 0.16576 57 2S -0.01867 0.44775 0.13749 0.23830 -0.04564 58 3PX 0.12933 0.00249 0.03504 -0.08766 0.01482 59 3PY -0.11108 0.00430 -0.08767 -0.06646 0.02569 60 3PZ -0.06976 -0.00236 -0.15888 -0.27550 -0.13416 36 37 38 39 40 (A1)--V (A2)--V (E)--V (E)--V (E)--V Eigenvalues -- 2.05741 2.05786 2.06507 2.06507 2.08733 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00008 -0.00010 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.00035 0.07036 0.00028 4 2PY 0.00000 0.00000 0.07036 0.00035 -0.10846 5 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 6 3S -0.00014 0.00029 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00220 -0.23293 -0.00081 8 3PY 0.00000 0.00000 -0.23293 -0.00220 0.68373 9 3PZ -0.00003 -0.00001 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00179 -0.31289 -0.00153 11 4YY 0.00000 0.00000 -0.00179 0.31289 0.00153 12 4ZZ -0.00001 0.00001 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.36130 0.00207 -0.46241 14 4XZ 0.00000 0.00000 0.00072 -0.35426 -0.00112 15 4YZ 0.00000 0.00000 -0.35426 -0.00072 0.18568 16 2 H 1S 0.00000 0.00000 0.34427 -0.19682 -0.39026 17 2S 0.00005 -0.00006 -0.11427 0.06597 -0.00817 18 3PX -0.35643 -0.35643 -0.03010 0.18687 0.05355 19 3PY -0.20556 -0.20557 0.22153 -0.02880 -0.24768 20 3PZ 0.00000 0.00000 0.09602 -0.05588 0.10365 21 3 H 1S 0.00000 0.00000 -0.34259 -0.19974 0.38879 22 2S 0.00005 -0.00006 0.11427 0.06597 0.00857 23 3PX 0.35623 0.35624 0.02908 0.18736 -0.05216 24 3PY -0.20590 -0.20589 0.22104 0.03038 -0.24744 25 3PZ 0.00000 0.00000 -0.09640 -0.05521 -0.10395 26 4 H 1S 0.00000 0.00000 -0.00168 0.39656 0.00147 27 2S 0.00005 -0.00006 0.00000 -0.13195 -0.00040 28 3PX 0.00020 0.00018 -0.00093 0.23837 0.00090 29 3PY 0.41146 0.41146 0.17003 0.00037 -0.15601 30 3PZ 0.00000 0.00000 0.00038 0.11109 0.00030 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00008 0.00010 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00035 0.07036 0.00028 34 2PY 0.00000 0.00000 0.07036 -0.00035 0.10846 35 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 36 3S -0.00014 -0.00029 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00220 -0.23293 -0.00081 38 3PY 0.00000 0.00000 -0.23293 0.00220 -0.68373 39 3PZ 0.00003 -0.00001 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00179 0.31289 0.00153 41 4YY 0.00000 0.00000 -0.00179 -0.31289 -0.00153 42 4ZZ -0.00001 -0.00001 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.36130 0.00207 -0.46241 44 4XZ 0.00000 0.00000 0.00072 0.35426 0.00112 45 4YZ 0.00000 0.00000 0.35426 -0.00072 0.18568 46 6 H 1S 0.00000 0.00000 -0.34259 0.19974 -0.38879 47 2S 0.00005 0.00006 0.11427 -0.06597 -0.00857 48 3PX -0.35623 0.35624 -0.02908 0.18736 -0.05216 49 3PY -0.20590 0.20589 0.22104 -0.03038 0.24744 50 3PZ 0.00000 0.00000 0.09640 -0.05521 -0.10395 51 7 H 1S 0.00000 0.00000 -0.00168 -0.39656 -0.00147 52 2S 0.00005 0.00006 0.00000 0.13195 0.00040 53 3PX -0.00020 0.00018 0.00093 0.23837 0.00090 54 3PY 0.41146 -0.41146 0.17003 -0.00037 0.15601 55 3PZ 0.00000 0.00000 -0.00038 0.11109 0.00030 56 8 H 1S 0.00000 0.00000 0.34427 0.19682 0.39026 57 2S 0.00005 0.00006 -0.11427 -0.06597 0.00817 58 3PX 0.35643 -0.35643 0.03010 0.18687 0.05355 59 3PY -0.20556 0.20557 0.22153 0.02880 0.24768 60 3PZ 0.00000 0.00000 -0.09602 -0.05588 0.10365 41 42 43 44 45 (E)--V (E)--V (E)--V (A2)--V (E)--V Eigenvalues -- 2.08733 2.26633 2.26633 2.33837 2.47963 1 1 C 1S 0.00000 0.00000 0.00000 -0.08108 0.00000 2 2S 0.00000 0.00000 0.00000 -0.01963 0.00000 3 2PX -0.10846 -0.00006 -0.09022 0.00000 0.12457 4 2PY -0.00028 -0.09022 0.00006 0.00000 -0.00007 5 2PZ 0.00000 0.00000 0.00000 -0.26003 0.00000 6 3S 0.00000 0.00000 0.00000 1.96984 0.00000 7 3PX 0.68373 -0.00006 0.34397 0.00000 0.66408 8 3PY 0.00081 0.34397 0.00006 0.00000 0.00017 9 3PZ 0.00000 0.00000 0.00000 -1.43160 0.00000 10 4XX 0.40046 0.00001 -0.00776 -0.30385 -0.13109 11 4YY -0.40046 -0.00001 0.00776 -0.30385 0.13109 12 4ZZ 0.00000 0.00000 0.00000 0.53681 0.00000 13 4XY -0.00177 0.00896 0.00001 0.00000 0.00016 14 4XZ 0.18568 0.00007 -0.20024 0.00000 -0.38640 15 4YZ 0.00112 -0.20024 -0.00007 0.00000 -0.00015 16 2 H 1S 0.22362 0.02355 -0.01368 -0.00187 0.00078 17 2S 0.00518 -0.22492 0.12983 0.01971 0.18171 18 3PX -0.18641 -0.00024 -0.22693 0.00481 -0.33795 19 3PY 0.05202 -0.22638 -0.00044 -0.00834 -0.20521 20 3PZ -0.06019 0.44021 -0.25379 0.33192 -0.16215 21 3 H 1S 0.22616 -0.02362 -0.01356 -0.00187 0.00066 22 2S 0.00448 0.22489 0.12987 0.01971 0.18243 23 3PX -0.18665 0.00051 -0.22681 0.00482 -0.33772 24 3PY -0.05369 -0.22650 0.00031 0.00834 0.20541 25 3PZ -0.05967 -0.43989 -0.25434 0.33192 -0.16281 26 4 H 1S -0.44978 0.00007 0.02724 -0.00187 -0.00144 27 2S -0.00966 0.00002 -0.25970 0.01971 -0.36414 28 3PX -0.27808 0.00003 -0.22622 -0.00963 0.01777 29 3PY -0.00062 -0.22709 -0.00017 0.00001 -0.00011 30 3PZ 0.11986 -0.00032 0.50813 0.33192 0.32496 31 5 C 1S 0.00000 0.00000 0.00000 0.08108 0.00000 32 2S 0.00000 0.00000 0.00000 0.01963 0.00000 33 2PX 0.10846 0.00006 -0.09022 0.00000 -0.12457 34 2PY -0.00028 -0.09022 -0.00006 0.00000 -0.00007 35 2PZ 0.00000 0.00000 0.00000 -0.26003 0.00000 36 3S 0.00000 0.00000 0.00000 -1.96984 0.00000 37 3PX -0.68373 0.00006 0.34397 0.00000 -0.66408 38 3PY 0.00081 0.34397 -0.00006 0.00000 0.00017 39 3PZ 0.00000 0.00000 0.00000 -1.43160 0.00000 40 4XX 0.40046 0.00001 0.00776 0.30385 -0.13109 41 4YY -0.40046 -0.00001 -0.00776 0.30385 0.13109 42 4ZZ 0.00000 0.00000 0.00000 -0.53681 0.00000 43 4XY 0.00177 -0.00896 0.00001 0.00000 -0.00016 44 4XZ 0.18568 0.00007 0.20024 0.00000 -0.38640 45 4YZ -0.00112 0.20024 -0.00007 0.00000 0.00015 46 6 H 1S 0.22616 -0.02362 0.01356 0.00187 0.00066 47 2S 0.00448 0.22489 -0.12987 -0.01971 0.18243 48 3PX 0.18665 -0.00051 -0.22681 0.00482 0.33772 49 3PY -0.05369 -0.22650 -0.00031 -0.00834 0.20541 50 3PZ 0.05967 0.43989 -0.25434 0.33192 0.16281 51 7 H 1S -0.44978 0.00007 -0.02724 0.00187 -0.00144 52 2S -0.00966 0.00002 0.25970 -0.01971 -0.36414 53 3PX 0.27808 -0.00003 -0.22622 -0.00963 -0.01777 54 3PY -0.00062 -0.22709 0.00017 -0.00001 -0.00011 55 3PZ -0.11986 0.00032 0.50813 0.33192 -0.32496 56 8 H 1S 0.22362 0.02355 0.01368 0.00187 0.00078 57 2S 0.00518 -0.22492 -0.12983 -0.01971 0.18171 58 3PX 0.18641 0.00024 -0.22693 0.00481 0.33795 59 3PY 0.05202 -0.22638 0.00044 0.00834 -0.20521 60 3PZ 0.06019 -0.44021 -0.25379 0.33192 0.16215 46 47 48 49 50 (E)--V (A1)--V (A2)--V (E)--V (E)--V Eigenvalues -- 2.47963 2.68992 2.77408 2.79930 2.79930 1 1 C 1S 0.00000 0.01414 -0.03942 0.00000 0.00000 2 2S 0.00000 -0.04738 0.25528 0.00000 0.00000 3 2PX 0.00007 0.00000 0.00000 -0.00033 -0.13067 4 2PY 0.12457 0.00000 0.00000 -0.13067 0.00033 5 2PZ 0.00000 -0.06000 -0.08150 0.00000 0.00000 6 3S 0.00000 -0.39941 0.13320 0.00000 0.00000 7 3PX -0.00017 0.00000 0.00000 -0.00003 -0.26399 8 3PY 0.66408 0.00000 0.00000 -0.26399 0.00003 9 3PZ 0.00000 -0.38617 0.36334 0.00000 0.00000 10 4XX 0.00013 0.20682 -0.33861 -0.00087 0.39126 11 4YY -0.00013 0.20682 -0.33861 0.00087 -0.39126 12 4ZZ 0.00000 -0.27688 0.63288 0.00000 0.00000 13 4XY 0.15137 0.00000 0.00000 -0.45178 -0.00100 14 4XZ 0.00015 0.00000 0.00000 0.00038 -0.30700 15 4YZ -0.38640 0.00000 0.00000 -0.30700 -0.00038 16 2 H 1S -0.00121 0.01634 0.02489 0.00192 -0.00118 17 2S -0.31556 0.11876 -0.17555 0.21467 -0.12405 18 3PX -0.20527 0.08942 -0.12607 0.32150 0.36210 19 3PY -0.10065 -0.15505 0.21859 -0.01030 0.32202 20 3PZ 0.28162 0.41918 -0.28628 0.10462 -0.05977 21 3 H 1S 0.00128 0.01634 0.02489 -0.00198 -0.00107 22 2S 0.31514 0.11876 -0.17555 -0.21476 -0.12389 23 3PX 0.20535 0.08957 -0.12627 -0.32239 0.36146 24 3PY -0.10089 0.15497 -0.21847 -0.00965 -0.32187 25 3PZ -0.28124 0.41918 -0.28628 -0.10407 -0.06072 26 4 H 1S -0.00007 0.01634 0.02489 0.00006 0.00225 27 2S 0.00042 0.11876 -0.17555 0.00009 0.24794 28 3PX -0.00017 -0.17899 0.25234 0.00011 -0.19585 29 3PY -0.45637 0.00009 -0.00011 0.54766 0.00063 30 3PZ -0.00038 0.41918 -0.28628 -0.00055 0.12049 31 5 C 1S 0.00000 0.01414 0.03942 0.00000 0.00000 32 2S 0.00000 -0.04738 -0.25528 0.00000 0.00000 33 2PX 0.00007 0.00000 0.00000 0.00033 -0.13067 34 2PY -0.12457 0.00000 0.00000 -0.13067 -0.00033 35 2PZ 0.00000 0.06000 -0.08150 0.00000 0.00000 36 3S 0.00000 -0.39941 -0.13320 0.00000 0.00000 37 3PX -0.00017 0.00000 0.00000 0.00003 -0.26399 38 3PY -0.66408 0.00000 0.00000 -0.26399 -0.00003 39 3PZ 0.00000 0.38617 0.36334 0.00000 0.00000 40 4XX -0.00013 0.20682 0.33861 -0.00087 -0.39126 41 4YY 0.00013 0.20682 0.33861 0.00087 0.39126 42 4ZZ 0.00000 -0.27688 -0.63288 0.00000 0.00000 43 4XY 0.15137 0.00000 0.00000 0.45178 -0.00100 44 4XZ -0.00015 0.00000 0.00000 0.00038 0.30700 45 4YZ -0.38640 0.00000 0.00000 0.30700 -0.00038 46 6 H 1S -0.00128 0.01634 -0.02489 -0.00198 0.00107 47 2S -0.31514 0.11876 0.17555 -0.21476 0.12389 48 3PX 0.20535 -0.08957 -0.12627 0.32239 0.36146 49 3PY 0.10089 0.15497 0.21847 -0.00965 0.32187 50 3PZ -0.28124 -0.41918 -0.28628 0.10407 -0.06072 51 7 H 1S 0.00007 0.01634 -0.02489 0.00006 -0.00225 52 2S -0.00042 0.11876 0.17555 0.00009 -0.24794 53 3PX -0.00017 0.17899 0.25234 -0.00011 -0.19585 54 3PY 0.45637 0.00009 0.00011 0.54766 -0.00063 55 3PZ -0.00038 -0.41918 -0.28628 0.00055 0.12049 56 8 H 1S 0.00121 0.01634 -0.02489 0.00192 0.00118 57 2S 0.31556 0.11876 0.17555 0.21467 0.12405 58 3PX -0.20527 -0.08942 -0.12607 -0.32150 0.36210 59 3PY 0.10065 -0.15505 -0.21859 -0.01030 -0.32202 60 3PZ 0.28162 -0.41918 -0.28628 -0.10462 -0.05977 51 52 53 54 55 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 2.90604 2.90604 3.14627 3.23726 3.39672 1 1 C 1S 0.00000 0.00000 -0.08891 0.06963 0.00000 2 2S 0.00000 0.00000 0.62593 -0.55929 0.00000 3 2PX 0.21107 -0.00027 0.00000 0.00000 0.59204 4 2PY -0.00027 -0.21107 0.00000 0.00000 -0.00082 5 2PZ 0.00000 0.00000 0.27317 -0.45782 0.00000 6 3S 0.00000 0.00000 0.67383 -0.44814 0.00000 7 3PX -0.21459 -0.00033 0.00000 0.00000 0.50379 8 3PY -0.00033 0.21459 0.00000 0.00000 -0.00053 9 3PZ 0.00000 0.00000 0.17673 -0.45291 0.00000 10 4XX 0.42023 0.00087 0.10461 -0.23439 0.45717 11 4YY -0.42023 -0.00087 0.10461 -0.23439 -0.45717 12 4ZZ 0.00000 0.00000 -0.33115 0.69227 0.00000 13 4XY -0.00100 0.48524 0.00000 0.00000 0.00009 14 4XZ -0.40918 -0.00037 0.00000 0.00000 0.65260 15 4YZ -0.00037 0.40918 0.00000 0.00000 -0.00064 16 2 H 1S 0.02462 0.04248 -0.24323 0.24547 0.27061 17 2S -0.00955 -0.01724 -0.24429 0.30440 0.19117 18 3PX 0.34864 -0.14970 -0.24980 0.23807 0.10432 19 3PY 0.14984 -0.17434 0.43314 -0.41278 -0.38018 20 3PZ -0.19819 -0.34363 0.19431 -0.20299 -0.09099 21 3 H 1S 0.02448 -0.04256 -0.24323 0.24547 0.26983 22 2S -0.01015 0.01689 -0.24429 0.30440 0.19057 23 3PX 0.34762 0.15042 -0.25021 0.23844 0.10413 24 3PY -0.15029 -0.17536 -0.43290 0.41256 0.37914 25 3PZ -0.19850 0.34345 0.19431 -0.20299 -0.09038 26 4 H 1S -0.04910 0.00008 -0.24323 0.24547 -0.54044 27 2S 0.01970 0.00035 -0.24429 0.30440 -0.38174 28 3PX 0.08822 -0.00052 0.50001 -0.47651 0.76181 29 3PY 0.00066 -0.43477 -0.00024 0.00021 -0.00035 30 3PZ 0.39669 0.00018 0.19431 -0.20299 0.18137 31 5 C 1S 0.00000 0.00000 -0.08891 -0.06963 0.00000 32 2S 0.00000 0.00000 0.62593 0.55929 0.00000 33 2PX -0.21107 -0.00027 0.00000 0.00000 -0.59204 34 2PY -0.00027 0.21107 0.00000 0.00000 -0.00082 35 2PZ 0.00000 0.00000 -0.27317 -0.45782 0.00000 36 3S 0.00000 0.00000 0.67383 0.44814 0.00000 37 3PX 0.21459 -0.00033 0.00000 0.00000 -0.50379 38 3PY -0.00033 -0.21459 0.00000 0.00000 -0.00053 39 3PZ 0.00000 0.00000 -0.17673 -0.45291 0.00000 40 4XX 0.42023 -0.00087 0.10461 0.23439 0.45717 41 4YY -0.42023 0.00087 0.10461 0.23439 -0.45717 42 4ZZ 0.00000 0.00000 -0.33115 -0.69227 0.00000 43 4XY 0.00100 0.48524 0.00000 0.00000 -0.00009 44 4XZ -0.40918 0.00037 0.00000 0.00000 0.65260 45 4YZ 0.00037 0.40918 0.00000 0.00000 0.00064 46 6 H 1S 0.02448 0.04256 -0.24323 -0.24547 0.26983 47 2S -0.01015 -0.01689 -0.24429 -0.30440 0.19057 48 3PX -0.34762 0.15042 0.25021 0.23844 -0.10413 49 3PY -0.15029 0.17536 -0.43290 -0.41256 0.37914 50 3PZ 0.19850 0.34345 -0.19431 -0.20299 0.09038 51 7 H 1S -0.04910 -0.00008 -0.24323 -0.24547 -0.54044 52 2S 0.01970 -0.00035 -0.24429 -0.30440 -0.38174 53 3PX -0.08822 -0.00052 -0.50001 -0.47651 -0.76181 54 3PY 0.00066 0.43477 -0.00024 -0.00021 -0.00035 55 3PZ -0.39669 0.00018 -0.19431 -0.20299 -0.18137 56 8 H 1S 0.02462 -0.04248 -0.24323 -0.24547 0.27061 57 2S -0.00955 0.01724 -0.24429 -0.30440 0.19117 58 3PX -0.34864 -0.14970 0.24980 0.23807 -0.10432 59 3PY 0.14984 0.17434 0.43314 0.41278 -0.38018 60 3PZ 0.19819 -0.34363 -0.19431 -0.20299 0.09099 56 57 58 59 60 (E)--V (E)--V (E)--V (A1)--V (A2)--V Eigenvalues -- 3.39672 3.52107 3.52107 4.32113 4.57961 1 1 C 1S 0.00000 0.00000 0.00000 -0.34263 -0.34673 2 2S 0.00000 0.00000 0.00000 1.97135 1.96443 3 2PX 0.00082 -0.00080 0.61007 0.00000 0.00000 4 2PY 0.59204 -0.61007 -0.00080 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.16165 -0.03945 6 3S 0.00000 0.00000 0.00000 1.23293 2.25737 7 3PX 0.00053 -0.00080 0.43318 0.00000 0.00000 8 3PY 0.50379 -0.43318 -0.00080 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.05302 -0.36837 10 4XX 0.00007 0.00009 0.63226 -1.49739 -1.47169 11 4YY -0.00007 -0.00009 -0.63226 -1.49739 -1.47169 12 4ZZ 0.00000 0.00000 0.00000 -1.18269 -1.51481 13 4XY -0.52789 0.73007 -0.00010 0.00000 0.00000 14 4XZ 0.00064 -0.00077 0.46779 0.00000 0.00000 15 4YZ 0.65260 -0.46779 -0.00077 0.00000 0.00000 16 2 H 1S -0.46781 0.48441 0.28027 0.20953 0.13826 17 2S -0.33042 0.37270 0.21565 -0.27813 -0.25708 18 3PX -0.37926 0.30773 0.19658 0.10883 0.10976 19 3PY 0.54252 -0.55202 -0.30869 -0.18870 -0.19033 20 3PZ 0.15689 -0.31258 -0.18066 -0.05307 -0.07762 21 3 H 1S 0.46826 -0.48493 0.27938 0.20953 0.13826 22 2S 0.33077 -0.37311 0.21495 -0.27813 -0.25708 23 3PX 0.38006 -0.30850 0.19624 0.10900 0.10995 24 3PY 0.54272 -0.55236 0.30753 0.18860 0.19022 25 3PZ -0.15725 0.31274 -0.18037 -0.05307 -0.07762 26 4 H 1S -0.00045 0.00051 -0.55965 0.20953 0.13826 27 2S -0.00035 0.00040 -0.43059 -0.27813 -0.25708 28 3PX 0.00057 -0.00068 0.73008 -0.21783 -0.21971 29 3PY -0.11497 -0.01852 -0.00029 0.00010 0.00011 30 3PZ 0.00035 -0.00017 0.36103 -0.05307 -0.07762 31 5 C 1S 0.00000 0.00000 0.00000 -0.34263 0.34673 32 2S 0.00000 0.00000 0.00000 1.97135 -1.96443 33 2PX 0.00082 0.00080 0.61007 0.00000 0.00000 34 2PY -0.59204 -0.61007 0.00080 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.16165 -0.03945 36 3S 0.00000 0.00000 0.00000 1.23293 -2.25737 37 3PX 0.00053 0.00080 0.43318 0.00000 0.00000 38 3PY -0.50379 -0.43318 0.00080 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.05302 -0.36837 40 4XX -0.00007 0.00009 -0.63226 -1.49739 1.47169 41 4YY 0.00007 -0.00009 0.63226 -1.49739 1.47169 42 4ZZ 0.00000 0.00000 0.00000 -1.18269 1.51481 43 4XY -0.52789 -0.73007 -0.00010 0.00000 0.00000 44 4XZ -0.00064 -0.00077 -0.46779 0.00000 0.00000 45 4YZ 0.65260 0.46779 -0.00077 0.00000 0.00000 46 6 H 1S -0.46826 -0.48493 -0.27938 0.20953 -0.13826 47 2S -0.33077 -0.37311 -0.21495 -0.27813 0.25708 48 3PX 0.38006 0.30850 0.19624 -0.10900 0.10995 49 3PY -0.54272 -0.55236 -0.30753 0.18860 -0.19022 50 3PZ -0.15725 -0.31274 -0.18037 0.05307 -0.07762 51 7 H 1S 0.00045 0.00051 0.55965 0.20953 -0.13826 52 2S 0.00035 0.00040 0.43059 -0.27813 0.25708 53 3PX 0.00057 0.00068 0.73008 0.21783 -0.21971 54 3PY 0.11497 -0.01852 0.00029 0.00010 -0.00011 55 3PZ 0.00035 0.00017 0.36103 0.05307 -0.07762 56 8 H 1S 0.46781 0.48441 -0.28027 0.20953 -0.13826 57 2S 0.33042 0.37270 -0.21565 -0.27813 0.25708 58 3PX -0.37926 -0.30773 0.19658 -0.10883 0.10976 59 3PY -0.54252 -0.55202 0.30869 -0.18870 0.19033 60 3PZ 0.15689 0.31258 -0.18066 0.05307 -0.07762 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05086 2 2S -0.05581 0.30700 3 2PX 0.00000 0.00000 0.39636 4 2PY 0.00000 0.00000 0.00000 0.39636 5 2PZ -0.00053 -0.00225 0.00000 0.00000 0.37785 6 3S -0.17040 0.26763 0.00000 0.00000 -0.01080 7 3PX 0.00000 0.00000 0.17453 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.17453 0.00000 9 3PZ 0.00205 -0.00223 0.00000 0.00000 0.16329 10 4XX -0.01398 -0.00810 0.01440 -0.00002 0.00899 11 4YY -0.01398 -0.00810 -0.01440 0.00002 0.00899 12 4ZZ -0.01486 -0.00720 0.00000 0.00000 -0.01582 13 4XY 0.00000 0.00000 -0.00002 -0.01663 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 H 1S -0.05459 0.10540 -0.12416 0.21529 0.08793 17 2S -0.01200 0.03306 -0.11465 0.19879 0.07859 18 3PX -0.00258 0.00462 0.00463 0.00535 0.00241 19 3PY 0.00448 -0.00802 0.00535 -0.00156 -0.00417 20 3PZ 0.00192 -0.00371 0.00238 -0.00413 0.00503 21 3 H 1S -0.05459 0.10540 -0.12436 -0.21517 0.08793 22 2S -0.01200 0.03306 -0.11483 -0.19869 0.07859 23 3PX -0.00259 0.00463 0.00462 -0.00536 0.00241 24 3PY -0.00447 0.00801 -0.00536 -0.00155 0.00417 25 3PZ 0.00192 -0.00371 0.00239 0.00413 0.00503 26 4 H 1S -0.05459 0.10540 0.24853 -0.00011 0.08793 27 2S -0.01200 0.03306 0.22949 -0.00010 0.07859 28 3PX 0.00517 -0.00926 -0.00465 0.00001 -0.00481 29 3PY 0.00000 0.00000 0.00001 0.00772 0.00000 30 3PZ 0.00192 -0.00371 -0.00477 0.00000 0.00503 31 5 C 1S 0.01088 -0.01989 0.00000 0.00000 0.06592 32 2S -0.01989 0.03262 0.00000 0.00000 -0.13460 33 2PX 0.00000 0.00000 0.00514 -0.00001 0.00000 34 2PY 0.00000 0.00000 0.00001 0.00514 0.00000 35 2PZ -0.06592 0.13460 0.00000 0.00000 -0.31282 36 3S 0.00256 0.00776 0.00000 0.00000 -0.13950 37 3PX 0.00000 0.00000 -0.00111 -0.00001 0.00000 38 3PY 0.00000 0.00000 0.00001 -0.00111 0.00000 39 3PZ -0.01499 0.04071 0.00000 0.00000 -0.14454 40 4XX 0.00235 -0.00525 0.00238 0.00000 0.00996 41 4YY 0.00235 -0.00525 -0.00238 0.00000 0.00996 42 4ZZ -0.00666 0.01155 0.00000 0.00000 -0.00703 43 4XY 0.00000 0.00000 0.00000 -0.00275 0.00000 44 4XZ 0.00000 0.00000 0.01174 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.01174 0.00000 46 6 H 1S 0.00766 -0.01893 -0.01129 0.01953 0.02685 47 2S 0.00982 -0.02081 -0.02325 0.04024 0.05225 48 3PX -0.00012 0.00027 -0.00018 -0.00011 0.00001 49 3PY 0.00021 -0.00047 -0.00011 -0.00006 -0.00001 50 3PZ -0.00086 0.00180 0.00069 -0.00119 -0.00597 51 7 H 1S 0.00766 -0.01893 0.02256 0.00001 0.02685 52 2S 0.00982 -0.02081 0.04648 0.00002 0.05225 53 3PX 0.00024 -0.00054 0.00000 0.00000 -0.00001 54 3PY 0.00000 0.00000 0.00000 -0.00024 0.00000 55 3PZ -0.00086 0.00180 -0.00137 0.00000 -0.00597 56 8 H 1S 0.00766 -0.01893 -0.01127 -0.01954 0.02685 57 2S 0.00982 -0.02081 -0.02322 -0.04026 0.05225 58 3PX -0.00012 0.00027 -0.00018 0.00011 0.00001 59 3PY -0.00021 0.00047 0.00011 -0.00006 0.00001 60 3PZ -0.00086 0.00180 0.00069 0.00119 -0.00597 6 7 8 9 10 6 3S 0.24334 7 3PX 0.00000 0.07688 8 3PY 0.00000 0.00000 0.07688 9 3PZ -0.00769 0.00000 0.00000 0.07186 10 4XX -0.00622 0.00636 -0.00001 0.00381 0.00109 11 4YY -0.00622 -0.00636 0.00001 0.00381 0.00001 12 4ZZ -0.00561 0.00000 0.00000 -0.00635 -0.00010 13 4XY 0.00000 -0.00001 -0.00735 0.00000 0.00000 14 4XZ 0.00000 0.00580 0.00000 0.00000 0.00055 15 4YZ 0.00000 0.00000 0.00580 0.00000 0.00000 16 2 H 1S 0.09179 -0.05478 0.09498 0.03762 -0.00503 17 2S 0.02696 -0.05070 0.08790 0.03408 -0.00332 18 3PX 0.00407 0.00204 0.00236 0.00103 0.00012 19 3PY -0.00706 0.00236 -0.00069 -0.00178 0.00029 20 3PZ -0.00346 0.00104 -0.00181 0.00222 0.00029 21 3 H 1S 0.09179 -0.05487 -0.09494 0.03762 -0.00501 22 2S 0.02696 -0.05077 -0.08785 0.03408 -0.00331 23 3PX 0.00408 0.00204 -0.00236 0.00103 0.00012 24 3PY 0.00705 -0.00236 -0.00068 0.00178 -0.00029 25 3PZ -0.00346 0.00105 0.00181 0.00222 0.00029 26 4 H 1S 0.09179 0.10965 -0.00005 0.03762 0.00877 27 2S 0.02696 0.10147 -0.00004 0.03408 0.00967 28 3PX -0.00814 -0.00205 0.00000 -0.00205 -0.00007 29 3PY 0.00000 0.00000 0.00340 0.00000 0.00000 30 3PZ -0.00346 -0.00209 0.00000 0.00222 0.00004 31 5 C 1S 0.00256 0.00000 0.00000 0.01499 0.00235 32 2S 0.00776 0.00000 0.00000 -0.04071 -0.00525 33 2PX 0.00000 -0.00111 -0.00001 0.00000 -0.00238 34 2PY 0.00000 0.00001 -0.00111 0.00000 0.00000 35 2PZ 0.13950 0.00000 0.00000 -0.14454 -0.00996 36 3S -0.01228 0.00000 0.00000 -0.04467 -0.00466 37 3PX 0.00000 -0.00197 -0.00001 0.00000 -0.00117 38 3PY 0.00000 0.00001 -0.00197 0.00000 0.00000 39 3PZ 0.04467 0.00000 0.00000 -0.06643 -0.00415 40 4XX -0.00466 0.00117 0.00000 0.00415 0.00056 41 4YY -0.00466 -0.00117 0.00000 0.00415 0.00020 42 4ZZ 0.01143 0.00000 0.00000 -0.00376 -0.00038 43 4XY 0.00000 0.00000 -0.00135 0.00000 0.00000 44 4XZ 0.00000 0.00528 0.00000 0.00000 0.00051 45 4YZ 0.00000 0.00000 0.00528 0.00000 0.00000 46 6 H 1S -0.02910 -0.00603 0.01043 0.02000 -0.00073 47 2S -0.02507 -0.01122 0.01941 0.02647 -0.00014 48 3PX 0.00071 -0.00012 -0.00009 -0.00033 -0.00002 49 3PY -0.00123 -0.00009 -0.00001 0.00057 -0.00007 50 3PZ 0.00160 0.00028 -0.00049 -0.00249 -0.00018 51 7 H 1S -0.02910 0.01205 0.00001 0.02000 0.00292 52 2S -0.02507 0.02242 0.00001 0.02647 0.00463 53 3PX -0.00142 0.00004 0.00000 0.00066 -0.00001 54 3PY 0.00000 0.00000 -0.00017 0.00000 0.00000 55 3PZ 0.00160 -0.00056 0.00000 -0.00249 -0.00021 56 8 H 1S -0.02910 -0.00602 -0.01044 0.02000 -0.00072 57 2S -0.02507 -0.01120 -0.01942 0.02647 -0.00013 58 3PX 0.00071 -0.00012 0.00009 -0.00033 -0.00002 59 3PY 0.00123 0.00009 -0.00001 -0.00057 0.00007 60 3PZ 0.00160 0.00028 0.00049 -0.00249 -0.00018 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 -0.00055 0.00000 0.00000 0.00078 15 4YZ 0.00000 0.00000 -0.00063 0.00000 0.00078 16 2 H 1S 0.00418 -0.00589 -0.00919 -0.00444 0.00769 17 2S 0.00535 -0.00394 -0.00865 -0.00448 0.00777 18 3PX -0.00022 -0.00019 -0.00023 0.00016 0.00018 19 3PY -0.00011 0.00034 0.00006 0.00018 -0.00005 20 3PZ 0.00012 -0.00012 0.00016 0.00006 -0.00010 21 3 H 1S 0.00417 -0.00589 0.00920 -0.00444 -0.00769 22 2S 0.00534 -0.00394 0.00866 -0.00449 -0.00777 23 3PX -0.00022 -0.00020 0.00023 0.00016 -0.00018 24 3PY 0.00011 -0.00034 0.00007 -0.00018 -0.00005 25 3PZ 0.00012 -0.00012 -0.00016 0.00006 0.00010 26 4 H 1S -0.00962 -0.00589 -0.00001 0.00888 0.00000 27 2S -0.00764 -0.00394 -0.00001 0.00897 0.00000 28 3PX 0.00027 0.00039 0.00000 -0.00015 0.00000 29 3PY 0.00000 0.00000 -0.00033 0.00000 0.00026 30 3PZ 0.00037 -0.00012 0.00000 -0.00012 0.00000 31 5 C 1S 0.00235 -0.00666 0.00000 0.00000 0.00000 32 2S -0.00525 0.01155 0.00000 0.00000 0.00000 33 2PX 0.00238 0.00000 0.00000 -0.01174 0.00000 34 2PY 0.00000 0.00000 0.00275 0.00000 -0.01174 35 2PZ -0.00996 0.00703 0.00000 0.00000 0.00000 36 3S -0.00466 0.01143 0.00000 0.00000 0.00000 37 3PX 0.00117 0.00000 0.00000 -0.00528 0.00000 38 3PY 0.00000 0.00000 0.00135 0.00000 -0.00528 39 3PZ -0.00415 0.00376 0.00000 0.00000 0.00000 40 4XX 0.00020 -0.00038 0.00000 0.00051 0.00000 41 4YY 0.00056 -0.00038 0.00000 -0.00051 0.00000 42 4ZZ -0.00038 -0.00020 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00024 0.00000 -0.00059 44 4XZ -0.00051 0.00000 0.00000 0.00078 0.00000 45 4YZ 0.00000 0.00000 -0.00059 0.00000 0.00078 46 6 H 1S 0.00171 0.00237 -0.00243 -0.00411 0.00711 47 2S 0.00305 -0.00034 -0.00318 -0.00422 0.00730 48 3PX 0.00005 -0.00013 0.00004 -0.00014 -0.00016 49 3PY 0.00001 0.00022 -0.00001 -0.00016 0.00004 50 3PZ -0.00020 0.00025 0.00002 -0.00005 0.00008 51 7 H 1S -0.00194 0.00237 0.00000 0.00821 0.00000 52 2S -0.00172 -0.00034 0.00000 0.00843 0.00000 53 3PX -0.00007 0.00026 0.00000 0.00014 0.00000 54 3PY 0.00000 0.00000 0.00007 0.00000 -0.00024 55 3PZ -0.00017 0.00025 0.00000 0.00010 0.00000 56 8 H 1S 0.00170 0.00237 0.00243 -0.00410 -0.00711 57 2S 0.00304 -0.00034 0.00318 -0.00421 -0.00730 58 3PX 0.00005 -0.00013 -0.00004 -0.00015 0.00016 59 3PY -0.00001 -0.00022 -0.00001 0.00016 0.00004 60 3PZ -0.00020 0.00025 -0.00002 -0.00005 -0.00008 16 17 18 19 20 16 2 H 1S 0.21513 17 2S 0.17708 0.15912 18 3PX 0.00365 0.00236 0.00021 19 3PY -0.00633 -0.00409 -0.00011 0.00034 20 3PZ -0.00302 -0.00195 -0.00005 0.00009 0.00017 21 3 H 1S -0.02113 -0.04358 -0.00219 -0.00464 0.00133 22 2S -0.04358 -0.04944 -0.00305 -0.00254 0.00195 23 3PX -0.00218 -0.00304 0.00007 -0.00007 0.00006 24 3PY 0.00464 0.00254 0.00007 -0.00033 -0.00006 25 3PZ 0.00134 0.00195 0.00006 0.00006 0.00008 26 4 H 1S -0.02113 -0.04358 0.00511 -0.00043 0.00134 27 2S -0.04358 -0.04944 0.00372 0.00136 0.00195 28 3PX -0.00292 -0.00068 -0.00023 0.00024 0.00002 29 3PY 0.00421 0.00391 0.00010 -0.00003 -0.00008 30 3PZ 0.00133 0.00195 -0.00008 -0.00002 0.00008 31 5 C 1S 0.00766 0.00982 0.00012 -0.00021 0.00086 32 2S -0.01893 -0.02081 -0.00027 0.00047 -0.00180 33 2PX 0.01127 0.02322 -0.00018 -0.00011 0.00069 34 2PY -0.01954 -0.04026 -0.00011 -0.00006 -0.00119 35 2PZ -0.02685 -0.05225 0.00001 -0.00001 -0.00597 36 3S -0.02910 -0.02507 -0.00071 0.00123 -0.00160 37 3PX 0.00602 0.01120 -0.00012 -0.00009 0.00028 38 3PY -0.01044 -0.01942 -0.00009 -0.00001 -0.00049 39 3PZ -0.02000 -0.02647 -0.00033 0.00057 -0.00249 40 4XX -0.00072 -0.00013 0.00002 0.00007 0.00018 41 4YY 0.00170 0.00304 -0.00005 -0.00001 0.00020 42 4ZZ 0.00237 -0.00034 0.00013 -0.00022 -0.00025 43 4XY -0.00243 -0.00318 -0.00004 0.00001 -0.00002 44 4XZ -0.00410 -0.00421 0.00015 0.00016 0.00005 45 4YZ 0.00711 0.00730 0.00016 -0.00004 -0.00008 46 6 H 1S 0.03058 0.04934 0.00008 -0.00014 0.00132 47 2S 0.04934 0.06502 0.00033 -0.00057 0.00123 48 3PX -0.00008 -0.00033 -0.00001 -0.00001 -0.00002 49 3PY 0.00014 0.00057 -0.00001 0.00000 0.00003 50 3PZ -0.00132 -0.00123 -0.00002 0.00003 -0.00007 51 7 H 1S -0.01490 -0.01679 0.00034 0.00054 0.00049 52 2S -0.01679 -0.01838 0.00072 0.00066 0.00093 53 3PX -0.00030 -0.00022 0.00000 0.00001 0.00001 54 3PY -0.00057 -0.00096 -0.00001 0.00000 -0.00002 55 3PZ -0.00049 -0.00093 -0.00002 0.00000 -0.00011 56 8 H 1S -0.01494 -0.01685 -0.00064 -0.00002 0.00049 57 2S -0.01685 -0.01845 -0.00094 -0.00029 0.00093 58 3PX 0.00064 0.00094 0.00000 -0.00001 0.00001 59 3PY -0.00002 -0.00029 0.00001 0.00000 -0.00002 60 3PZ -0.00049 -0.00093 0.00001 0.00002 -0.00012 21 22 23 24 25 21 3 H 1S 0.21513 22 2S 0.17708 0.15912 23 3PX 0.00365 0.00237 0.00021 24 3PY 0.00632 0.00409 0.00011 0.00034 25 3PZ -0.00302 -0.00195 -0.00005 -0.00009 0.00017 26 4 H 1S -0.02113 -0.04358 0.00511 0.00043 0.00133 27 2S -0.04358 -0.04944 0.00372 -0.00137 0.00195 28 3PX -0.00293 -0.00068 -0.00023 -0.00024 0.00002 29 3PY -0.00421 -0.00391 -0.00010 -0.00003 0.00008 30 3PZ 0.00134 0.00195 -0.00008 0.00002 0.00008 31 5 C 1S 0.00766 0.00982 0.00012 0.00021 0.00086 32 2S -0.01893 -0.02081 -0.00027 -0.00047 -0.00180 33 2PX 0.01129 0.02325 -0.00018 0.00011 0.00069 34 2PY 0.01953 0.04024 0.00011 -0.00006 0.00119 35 2PZ -0.02685 -0.05225 0.00001 0.00001 -0.00597 36 3S -0.02910 -0.02507 -0.00071 -0.00123 -0.00160 37 3PX 0.00603 0.01122 -0.00012 0.00009 0.00028 38 3PY 0.01043 0.01941 0.00009 -0.00001 0.00049 39 3PZ -0.02000 -0.02647 -0.00033 -0.00057 -0.00249 40 4XX -0.00073 -0.00014 0.00002 -0.00007 0.00018 41 4YY 0.00171 0.00305 -0.00005 0.00001 0.00020 42 4ZZ 0.00237 -0.00034 0.00013 0.00022 -0.00025 43 4XY 0.00243 0.00318 0.00004 0.00001 0.00002 44 4XZ -0.00411 -0.00422 0.00014 -0.00016 0.00005 45 4YZ -0.00711 -0.00730 -0.00016 -0.00004 0.00008 46 6 H 1S -0.01490 -0.01679 -0.00064 0.00002 0.00049 47 2S -0.01679 -0.01838 -0.00094 0.00029 0.00093 48 3PX 0.00064 0.00094 0.00000 0.00001 0.00001 49 3PY 0.00002 0.00029 -0.00001 0.00000 0.00002 50 3PZ -0.00049 -0.00093 0.00001 -0.00002 -0.00011 51 7 H 1S -0.01494 -0.01685 0.00034 -0.00054 0.00049 52 2S -0.01685 -0.01845 0.00072 -0.00067 0.00093 53 3PX -0.00030 -0.00022 0.00000 -0.00001 0.00001 54 3PY 0.00057 0.00096 0.00001 0.00000 0.00002 55 3PZ -0.00049 -0.00093 -0.00002 0.00000 -0.00012 56 8 H 1S 0.03058 0.04934 0.00008 0.00014 0.00132 57 2S 0.04934 0.06502 0.00033 0.00057 0.00123 58 3PX -0.00008 -0.00033 -0.00001 0.00001 -0.00002 59 3PY -0.00014 -0.00057 0.00001 0.00000 -0.00003 60 3PZ -0.00132 -0.00123 -0.00002 -0.00003 -0.00007 26 27 28 29 30 26 4 H 1S 0.21513 27 2S 0.17708 0.15912 28 3PX -0.00730 -0.00473 0.00040 29 3PY 0.00000 0.00000 0.00000 0.00015 30 3PZ -0.00302 -0.00195 0.00010 0.00000 0.00017 31 5 C 1S 0.00766 0.00982 -0.00024 0.00000 0.00086 32 2S -0.01893 -0.02081 0.00054 0.00000 -0.00180 33 2PX -0.02256 -0.04648 0.00000 0.00000 -0.00137 34 2PY 0.00001 0.00002 0.00000 -0.00024 0.00000 35 2PZ -0.02685 -0.05225 -0.00001 0.00000 -0.00597 36 3S -0.02910 -0.02507 0.00142 0.00000 -0.00160 37 3PX -0.01205 -0.02242 0.00004 0.00000 -0.00056 38 3PY 0.00001 0.00001 0.00000 -0.00017 0.00000 39 3PZ -0.02000 -0.02647 0.00066 0.00000 -0.00249 40 4XX 0.00292 0.00463 0.00001 0.00000 0.00021 41 4YY -0.00194 -0.00172 0.00007 0.00000 0.00017 42 4ZZ 0.00237 -0.00034 -0.00026 0.00000 -0.00025 43 4XY 0.00000 0.00000 0.00000 -0.00007 0.00000 44 4XZ 0.00821 0.00843 -0.00014 0.00000 -0.00010 45 4YZ 0.00000 0.00000 0.00000 0.00024 0.00000 46 6 H 1S -0.01494 -0.01685 0.00030 0.00057 0.00049 47 2S -0.01685 -0.01845 0.00022 0.00096 0.00093 48 3PX -0.00034 -0.00072 0.00000 -0.00001 -0.00002 49 3PY -0.00054 -0.00067 0.00001 0.00000 0.00000 50 3PZ -0.00049 -0.00093 0.00001 -0.00002 -0.00012 51 7 H 1S 0.03058 0.04934 -0.00016 0.00000 0.00132 52 2S 0.04934 0.06502 -0.00066 0.00000 0.00123 53 3PX 0.00016 0.00066 0.00001 0.00000 0.00004 54 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 55 3PZ -0.00132 -0.00123 0.00004 0.00000 -0.00007 56 8 H 1S -0.01490 -0.01679 0.00030 -0.00057 0.00049 57 2S -0.01679 -0.01838 0.00022 -0.00096 0.00093 58 3PX -0.00034 -0.00072 0.00000 0.00001 -0.00002 59 3PY 0.00054 0.00066 -0.00001 0.00000 0.00000 60 3PZ -0.00049 -0.00093 0.00001 0.00002 -0.00011 31 32 33 34 35 31 5 C 1S 2.05086 32 2S -0.05581 0.30700 33 2PX 0.00000 0.00000 0.39636 34 2PY 0.00000 0.00000 0.00000 0.39636 35 2PZ 0.00053 0.00225 0.00000 0.00000 0.37785 36 3S -0.17040 0.26763 0.00000 0.00000 0.01080 37 3PX 0.00000 0.00000 0.17453 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.17453 0.00000 39 3PZ -0.00205 0.00223 0.00000 0.00000 0.16329 40 4XX -0.01398 -0.00810 -0.01440 -0.00002 -0.00899 41 4YY -0.01398 -0.00810 0.01440 0.00002 -0.00899 42 4ZZ -0.01486 -0.00720 0.00000 0.00000 0.01582 43 4XY 0.00000 0.00000 -0.00002 0.01663 0.00000 44 4XZ 0.00000 0.00000 -0.01293 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01293 0.00000 46 6 H 1S -0.05459 0.10540 0.12436 -0.21517 -0.08793 47 2S -0.01200 0.03306 0.11483 -0.19869 -0.07859 48 3PX 0.00259 -0.00463 0.00462 0.00536 0.00241 49 3PY -0.00447 0.00801 0.00536 -0.00155 -0.00417 50 3PZ -0.00192 0.00371 0.00239 -0.00413 0.00503 51 7 H 1S -0.05459 0.10540 -0.24853 -0.00011 -0.08793 52 2S -0.01200 0.03306 -0.22949 -0.00010 -0.07859 53 3PX -0.00517 0.00926 -0.00465 -0.00001 -0.00481 54 3PY 0.00000 0.00000 -0.00001 0.00772 0.00000 55 3PZ -0.00192 0.00371 -0.00477 0.00000 0.00503 56 8 H 1S -0.05459 0.10540 0.12416 0.21529 -0.08793 57 2S -0.01200 0.03306 0.11465 0.19879 -0.07859 58 3PX 0.00258 -0.00462 0.00463 -0.00535 0.00241 59 3PY 0.00448 -0.00802 -0.00535 -0.00156 0.00417 60 3PZ -0.00192 0.00371 0.00238 0.00413 0.00503 36 37 38 39 40 36 3S 0.24334 37 3PX 0.00000 0.07688 38 3PY 0.00000 0.00000 0.07688 39 3PZ 0.00769 0.00000 0.00000 0.07186 40 4XX -0.00622 -0.00636 -0.00001 -0.00381 0.00109 41 4YY -0.00622 0.00636 0.00001 -0.00381 0.00001 42 4ZZ -0.00561 0.00000 0.00000 0.00635 -0.00010 43 4XY 0.00000 -0.00001 0.00735 0.00000 0.00000 44 4XZ 0.00000 -0.00580 0.00000 0.00000 0.00055 45 4YZ 0.00000 0.00000 -0.00580 0.00000 0.00000 46 6 H 1S 0.09179 0.05487 -0.09494 -0.03762 -0.00501 47 2S 0.02696 0.05077 -0.08785 -0.03408 -0.00331 48 3PX -0.00408 0.00204 0.00236 0.00103 -0.00012 49 3PY 0.00705 0.00236 -0.00068 -0.00178 -0.00029 50 3PZ 0.00346 0.00105 -0.00181 0.00222 -0.00029 51 7 H 1S 0.09179 -0.10965 -0.00005 -0.03762 0.00877 52 2S 0.02696 -0.10147 -0.00004 -0.03408 0.00967 53 3PX 0.00814 -0.00205 0.00000 -0.00205 0.00007 54 3PY 0.00000 0.00000 0.00340 0.00000 0.00000 55 3PZ 0.00346 -0.00209 0.00000 0.00222 -0.00004 56 8 H 1S 0.09179 0.05478 0.09498 -0.03762 -0.00503 57 2S 0.02696 0.05070 0.08790 -0.03408 -0.00332 58 3PX -0.00407 0.00204 -0.00236 0.00103 -0.00012 59 3PY -0.00706 -0.00236 -0.00069 0.00178 0.00029 60 3PZ 0.00346 0.00104 0.00181 0.00222 -0.00029 41 42 43 44 45 41 4YY 0.00109 42 4ZZ -0.00010 0.00114 43 4XY 0.00000 0.00000 0.00072 44 4XZ -0.00055 0.00000 0.00000 0.00078 45 4YZ 0.00000 0.00000 -0.00063 0.00000 0.00078 46 6 H 1S 0.00417 -0.00589 -0.00920 -0.00444 0.00769 47 2S 0.00534 -0.00394 -0.00866 -0.00449 0.00777 48 3PX 0.00022 0.00020 0.00023 -0.00016 -0.00018 49 3PY 0.00011 -0.00034 -0.00007 -0.00018 0.00005 50 3PZ -0.00012 0.00012 -0.00016 -0.00006 0.00010 51 7 H 1S -0.00962 -0.00589 0.00001 0.00888 0.00000 52 2S -0.00764 -0.00394 0.00001 0.00897 0.00000 53 3PX -0.00027 -0.00039 0.00000 0.00015 0.00000 54 3PY 0.00000 0.00000 0.00033 0.00000 -0.00026 55 3PZ -0.00037 0.00012 0.00000 0.00012 0.00000 56 8 H 1S 0.00418 -0.00589 0.00919 -0.00444 -0.00769 57 2S 0.00535 -0.00394 0.00865 -0.00448 -0.00777 58 3PX 0.00022 0.00019 -0.00023 -0.00016 0.00018 59 3PY -0.00011 0.00034 -0.00006 0.00018 0.00005 60 3PZ -0.00012 0.00012 0.00016 -0.00006 -0.00010 46 47 48 49 50 46 6 H 1S 0.21513 47 2S 0.17708 0.15912 48 3PX -0.00365 -0.00237 0.00021 49 3PY 0.00632 0.00409 -0.00011 0.00034 50 3PZ 0.00302 0.00195 -0.00005 0.00009 0.00017 51 7 H 1S -0.02113 -0.04358 -0.00511 0.00043 -0.00133 52 2S -0.04358 -0.04944 -0.00372 -0.00137 -0.00195 53 3PX 0.00293 0.00068 -0.00023 0.00024 0.00002 54 3PY -0.00421 -0.00391 0.00010 -0.00003 -0.00008 55 3PZ -0.00134 -0.00195 -0.00008 -0.00002 0.00008 56 8 H 1S -0.02113 -0.04358 0.00218 0.00464 -0.00134 57 2S -0.04358 -0.04944 0.00304 0.00254 -0.00195 58 3PX 0.00219 0.00305 0.00007 -0.00007 0.00006 59 3PY -0.00464 -0.00254 0.00007 -0.00033 -0.00006 60 3PZ -0.00133 -0.00195 0.00006 0.00006 0.00008 51 52 53 54 55 51 7 H 1S 0.21513 52 2S 0.17708 0.15912 53 3PX 0.00730 0.00473 0.00040 54 3PY 0.00000 0.00000 0.00000 0.00015 55 3PZ 0.00302 0.00195 0.00010 0.00000 0.00017 56 8 H 1S -0.02113 -0.04358 0.00292 0.00421 -0.00133 57 2S -0.04358 -0.04944 0.00068 0.00391 -0.00195 58 3PX -0.00511 -0.00372 -0.00023 -0.00010 -0.00008 59 3PY -0.00043 0.00136 -0.00024 -0.00003 0.00002 60 3PZ -0.00134 -0.00195 0.00002 0.00008 0.00008 56 57 58 59 60 56 8 H 1S 0.21513 57 2S 0.17708 0.15912 58 3PX -0.00365 -0.00236 0.00021 59 3PY -0.00633 -0.00409 0.00011 0.00034 60 3PZ 0.00302 0.00195 -0.00005 -0.00009 0.00017 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05086 2 2S -0.01223 0.30700 3 2PX 0.00000 0.00000 0.39636 4 2PY 0.00000 0.00000 0.00000 0.39636 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.37785 6 3S -0.03140 0.21739 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09944 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09944 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09304 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 H 1S -0.00175 0.02850 0.02114 0.06357 0.01174 17 2S -0.00110 0.01566 0.01417 0.04260 0.00761 18 3PX -0.00005 0.00062 0.00018 0.00103 0.00021 19 3PY -0.00016 0.00188 0.00103 0.00028 0.00063 20 3PZ -0.00003 0.00039 0.00021 0.00062 0.00041 21 3 H 1S -0.00175 0.02850 0.02121 0.06350 0.01174 22 2S -0.00110 0.01566 0.01421 0.04255 0.00761 23 3PX -0.00005 0.00063 0.00018 0.00103 0.00021 24 3PY -0.00016 0.00187 0.00103 0.00028 0.00063 25 3PZ -0.00003 0.00039 0.00021 0.00062 0.00041 26 4 H 1S -0.00175 0.02850 0.08471 0.00000 0.01174 27 2S -0.00110 0.01566 0.05677 0.00000 0.00761 28 3PX -0.00021 0.00250 0.00136 0.00000 0.00083 29 3PY 0.00000 0.00000 0.00000 0.00116 0.00000 30 3PZ -0.00003 0.00039 0.00083 0.00000 0.00041 31 5 C 1S 0.00000 -0.00016 0.00000 0.00000 -0.00127 32 2S -0.00016 0.00407 0.00000 0.00000 0.02567 33 2PX 0.00000 0.00000 0.00034 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00034 0.00000 35 2PZ -0.00127 0.02567 0.00000 0.00000 0.08064 36 3S 0.00012 0.00219 0.00000 0.00000 0.03133 37 3PX 0.00000 0.00000 -0.00021 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00021 0.00000 39 3PZ -0.00162 0.02051 0.00000 0.00000 0.03282 40 4XX 0.00000 -0.00027 0.00000 0.00000 -0.00086 41 4YY 0.00000 -0.00027 0.00000 0.00000 -0.00086 42 4ZZ -0.00013 0.00262 0.00000 0.00000 0.00224 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00127 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00127 0.00000 46 6 H 1S 0.00000 -0.00012 -0.00004 -0.00011 -0.00033 47 2S 0.00012 -0.00208 -0.00057 -0.00171 -0.00486 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 -0.00014 0.00000 -0.00033 52 2S 0.00012 -0.00208 -0.00229 0.00000 -0.00486 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 -0.00004 -0.00011 -0.00033 57 2S 0.00012 -0.00208 -0.00057 -0.00172 -0.00486 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 0.00001 0.00007 6 7 8 9 10 6 3S 0.24334 7 3PX 0.00000 0.07688 8 3PY 0.00000 0.00000 0.07688 9 3PZ 0.00000 0.00000 0.00000 0.07186 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 H 1S 0.03442 0.01311 0.03943 0.00706 -0.00095 17 2S 0.01893 0.01376 0.04137 0.00725 -0.00122 18 3PX 0.00033 0.00030 0.00023 0.00004 0.00000 19 3PY 0.00098 0.00023 -0.00003 0.00013 -0.00006 20 3PZ 0.00022 0.00005 0.00014 0.00038 -0.00003 21 3 H 1S 0.03442 0.01316 0.03939 0.00706 -0.00095 22 2S 0.01893 0.01380 0.04132 0.00725 -0.00121 23 3PX 0.00033 0.00030 0.00023 0.00004 0.00000 24 3PY 0.00098 0.00023 -0.00003 0.00013 -0.00006 25 3PZ 0.00022 0.00005 0.00014 0.00038 -0.00003 26 4 H 1S 0.03442 0.05254 0.00000 0.00706 0.00357 27 2S 0.01893 0.05513 0.00000 0.00725 0.00406 28 3PX 0.00131 0.00004 0.00000 0.00018 0.00002 29 3PY 0.00000 0.00000 0.00069 0.00000 0.00000 30 3PZ 0.00022 0.00018 0.00000 0.00038 -0.00001 31 5 C 1S 0.00012 0.00000 0.00000 -0.00162 0.00000 32 2S 0.00219 0.00000 0.00000 0.02051 -0.00027 33 2PX 0.00000 -0.00021 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.00021 0.00000 0.00000 35 2PZ 0.03133 0.00000 0.00000 0.03282 -0.00086 36 3S -0.00606 0.00000 0.00000 0.02621 -0.00092 37 3PX 0.00000 -0.00097 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00097 0.00000 0.00000 39 3PZ 0.02621 0.00000 0.00000 0.01347 -0.00160 40 4XX -0.00092 0.00000 0.00000 -0.00160 0.00002 41 4YY -0.00092 0.00000 0.00000 -0.00160 0.00000 42 4ZZ 0.00335 0.00000 0.00000 0.00155 -0.00003 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00074 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00074 0.00000 0.00000 46 6 H 1S -0.00194 -0.00026 -0.00076 -0.00320 0.00000 47 2S -0.00617 -0.00107 -0.00320 -0.00953 -0.00001 48 3PX -0.00001 0.00000 0.00000 -0.00001 0.00000 49 3PY -0.00003 0.00000 0.00000 -0.00003 0.00000 50 3PZ 0.00008 0.00001 0.00003 0.00023 0.00000 51 7 H 1S -0.00194 -0.00102 0.00000 -0.00320 0.00001 52 2S -0.00617 -0.00427 0.00000 -0.00953 0.00035 53 3PX -0.00004 0.00000 0.00000 -0.00004 0.00000 54 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 55 3PZ 0.00008 0.00004 0.00000 0.00023 0.00000 56 8 H 1S -0.00194 -0.00025 -0.00077 -0.00320 0.00000 57 2S -0.00617 -0.00106 -0.00320 -0.00953 -0.00001 58 3PX -0.00001 0.00000 0.00000 -0.00001 0.00000 59 3PY -0.00003 0.00000 0.00000 -0.00003 0.00000 60 3PZ 0.00008 0.00001 0.00003 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 H 1S 0.00140 -0.00095 0.00201 0.00044 0.00132 17 2S 0.00215 -0.00142 0.00046 0.00011 0.00032 18 3PX -0.00006 -0.00002 -0.00001 0.00000 0.00003 19 3PY 0.00002 -0.00006 0.00001 0.00003 0.00001 20 3PZ -0.00002 -0.00001 0.00003 0.00000 -0.00001 21 3 H 1S 0.00139 -0.00095 0.00201 0.00044 0.00132 22 2S 0.00215 -0.00142 0.00046 0.00011 0.00032 23 3PX -0.00006 -0.00002 -0.00001 0.00000 0.00003 24 3PY 0.00002 -0.00006 0.00001 0.00003 0.00001 25 3PZ -0.00002 -0.00001 0.00003 0.00000 -0.00001 26 4 H 1S -0.00111 -0.00095 0.00000 0.00176 0.00000 27 2S -0.00267 -0.00142 0.00000 0.00043 0.00000 28 3PX -0.00003 -0.00008 0.00000 0.00004 0.00000 29 3PY 0.00000 0.00000 -0.00009 0.00000 0.00003 30 3PZ -0.00002 -0.00001 0.00000 -0.00001 0.00000 31 5 C 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 32 2S -0.00027 0.00262 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00127 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00127 35 2PZ -0.00086 0.00224 0.00000 0.00000 0.00000 36 3S -0.00092 0.00335 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00074 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00074 39 3PZ -0.00160 0.00155 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 41 4YY 0.00002 -0.00003 0.00000 0.00000 0.00000 42 4ZZ -0.00003 -0.00008 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00016 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00016 46 6 H 1S 0.00001 0.00002 0.00000 0.00002 0.00005 47 2S 0.00022 -0.00004 0.00003 0.00009 0.00026 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 0.00002 0.00000 0.00007 0.00000 52 2S -0.00011 -0.00004 0.00000 0.00035 0.00000 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 0.00001 0.00002 0.00000 0.00002 0.00005 57 2S 0.00022 -0.00004 0.00003 0.00009 0.00026 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 H 1S 0.21513 17 2S 0.11657 0.15912 18 3PX 0.00000 0.00000 0.00021 19 3PY 0.00000 0.00000 0.00000 0.00034 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 21 3 H 1S -0.00041 -0.00665 0.00000 0.00010 0.00000 22 2S -0.00665 -0.02013 0.00000 0.00026 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00010 0.00026 0.00000 0.00001 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00041 -0.00665 0.00010 0.00000 0.00000 27 2S -0.00665 -0.02013 0.00033 -0.00007 0.00000 28 3PX 0.00006 0.00006 0.00000 0.00000 0.00000 29 3PY 0.00005 0.00020 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00012 0.00000 0.00000 0.00000 32 2S -0.00012 -0.00208 0.00000 0.00000 0.00001 33 2PX -0.00004 -0.00057 0.00000 0.00000 0.00000 34 2PY -0.00011 -0.00172 0.00000 0.00000 0.00001 35 2PZ -0.00033 -0.00486 0.00000 0.00000 0.00007 36 3S -0.00194 -0.00617 -0.00001 -0.00003 0.00008 37 3PX -0.00025 -0.00106 0.00000 0.00000 0.00001 38 3PY -0.00077 -0.00320 0.00000 0.00000 0.00003 39 3PZ -0.00320 -0.00953 -0.00001 -0.00003 0.00023 40 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 41 4YY 0.00001 0.00022 0.00000 0.00000 0.00000 42 4ZZ 0.00002 -0.00004 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00002 0.00009 0.00000 0.00000 0.00000 45 4YZ 0.00005 0.00026 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 -0.00286 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 -0.00001 -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 21 22 23 24 25 21 3 H 1S 0.21513 22 2S 0.11657 0.15912 23 3PX 0.00000 0.00000 0.00021 24 3PY 0.00000 0.00000 0.00000 0.00034 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 26 4 H 1S -0.00041 -0.00665 0.00010 0.00000 0.00000 27 2S -0.00665 -0.02013 0.00033 -0.00007 0.00000 28 3PX 0.00006 0.00006 0.00000 0.00000 0.00000 29 3PY 0.00005 0.00020 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00012 0.00000 0.00000 0.00000 32 2S -0.00012 -0.00208 0.00000 0.00000 0.00001 33 2PX -0.00004 -0.00057 0.00000 0.00000 0.00000 34 2PY -0.00011 -0.00171 0.00000 0.00000 0.00001 35 2PZ -0.00033 -0.00486 0.00000 0.00000 0.00007 36 3S -0.00194 -0.00617 -0.00001 -0.00003 0.00008 37 3PX -0.00026 -0.00107 0.00000 0.00000 0.00001 38 3PY -0.00076 -0.00320 0.00000 0.00000 0.00003 39 3PZ -0.00320 -0.00953 -0.00001 -0.00003 0.00023 40 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 41 4YY 0.00001 0.00022 0.00000 0.00000 0.00000 42 4ZZ 0.00002 -0.00004 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00002 0.00009 0.00000 0.00000 0.00000 45 4YZ 0.00005 0.00026 0.00000 0.00000 0.00000 46 6 H 1S -0.00001 -0.00054 0.00000 0.00000 0.00000 47 2S -0.00054 -0.00286 -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 26 27 28 29 30 26 4 H 1S 0.21513 27 2S 0.11657 0.15912 28 3PX 0.00000 0.00000 0.00040 29 3PY 0.00000 0.00000 0.00000 0.00015 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 31 5 C 1S 0.00000 0.00012 0.00000 0.00000 0.00000 32 2S -0.00012 -0.00208 0.00000 0.00000 0.00001 33 2PX -0.00014 -0.00229 0.00000 0.00000 0.00001 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ -0.00033 -0.00486 0.00000 0.00000 0.00007 36 3S -0.00194 -0.00617 -0.00004 0.00000 0.00008 37 3PX -0.00102 -0.00427 0.00000 0.00000 0.00004 38 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 39 3PZ -0.00320 -0.00953 -0.00004 0.00000 0.00023 40 4XX 0.00001 0.00035 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00011 0.00000 0.00000 0.00000 42 4ZZ 0.00002 -0.00004 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00007 0.00035 0.00000 0.00000 0.00000 45 4YZ 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 0.00000 -0.00001 -0.00002 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 -0.00001 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 -0.00286 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 31 32 33 34 35 31 5 C 1S 2.05086 32 2S -0.01223 0.30700 33 2PX 0.00000 0.00000 0.39636 34 2PY 0.00000 0.00000 0.00000 0.39636 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.37785 36 3S -0.03140 0.21739 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09944 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09944 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09304 40 4XX -0.00111 -0.00575 0.00000 0.00000 0.00000 41 4YY -0.00111 -0.00575 0.00000 0.00000 0.00000 42 4ZZ -0.00118 -0.00512 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00175 0.02850 0.02121 0.06350 0.01174 47 2S -0.00110 0.01566 0.01421 0.04255 0.00761 48 3PX -0.00005 0.00063 0.00018 0.00103 0.00021 49 3PY -0.00016 0.00187 0.00103 0.00028 0.00063 50 3PZ -0.00003 0.00039 0.00021 0.00062 0.00041 51 7 H 1S -0.00175 0.02850 0.08471 0.00000 0.01174 52 2S -0.00110 0.01566 0.05677 0.00000 0.00761 53 3PX -0.00021 0.00250 0.00136 0.00000 0.00083 54 3PY 0.00000 0.00000 0.00000 0.00116 0.00000 55 3PZ -0.00003 0.00039 0.00083 0.00000 0.00041 56 8 H 1S -0.00175 0.02850 0.02114 0.06357 0.01174 57 2S -0.00110 0.01566 0.01417 0.04260 0.00761 58 3PX -0.00005 0.00062 0.00018 0.00103 0.00021 59 3PY -0.00016 0.00188 0.00103 0.00028 0.00063 60 3PZ -0.00003 0.00039 0.00021 0.00062 0.00041 36 37 38 39 40 36 3S 0.24334 37 3PX 0.00000 0.07688 38 3PY 0.00000 0.00000 0.07688 39 3PZ 0.00000 0.00000 0.00000 0.07186 40 4XX -0.00392 0.00000 0.00000 0.00000 0.00109 41 4YY -0.00392 0.00000 0.00000 0.00000 0.00000 42 4ZZ -0.00353 0.00000 0.00000 0.00000 -0.00003 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.03442 0.01316 0.03939 0.00706 -0.00095 47 2S 0.01893 0.01380 0.04132 0.00725 -0.00121 48 3PX 0.00033 0.00030 0.00023 0.00004 0.00000 49 3PY 0.00098 0.00023 -0.00003 0.00013 -0.00006 50 3PZ 0.00022 0.00005 0.00014 0.00038 -0.00003 51 7 H 1S 0.03442 0.05254 0.00000 0.00706 0.00357 52 2S 0.01893 0.05513 0.00000 0.00725 0.00406 53 3PX 0.00131 0.00004 0.00000 0.00018 0.00002 54 3PY 0.00000 0.00000 0.00069 0.00000 0.00000 55 3PZ 0.00022 0.00018 0.00000 0.00038 -0.00001 56 8 H 1S 0.03442 0.01311 0.03943 0.00706 -0.00095 57 2S 0.01893 0.01376 0.04137 0.00725 -0.00122 58 3PX 0.00033 0.00030 0.00023 0.00004 0.00000 59 3PY 0.00098 0.00023 -0.00003 0.00013 -0.00006 60 3PZ 0.00022 0.00005 0.00014 0.00038 -0.00003 41 42 43 44 45 41 4YY 0.00109 42 4ZZ -0.00003 0.00114 43 4XY 0.00000 0.00000 0.00072 44 4XZ 0.00000 0.00000 0.00000 0.00078 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00078 46 6 H 1S 0.00139 -0.00095 0.00201 0.00044 0.00132 47 2S 0.00215 -0.00142 0.00046 0.00011 0.00032 48 3PX -0.00006 -0.00002 -0.00001 0.00000 0.00003 49 3PY 0.00002 -0.00006 0.00001 0.00003 0.00001 50 3PZ -0.00002 -0.00001 0.00003 0.00000 -0.00001 51 7 H 1S -0.00111 -0.00095 0.00000 0.00176 0.00000 52 2S -0.00267 -0.00142 0.00000 0.00043 0.00000 53 3PX -0.00003 -0.00008 0.00000 0.00004 0.00000 54 3PY 0.00000 0.00000 -0.00009 0.00000 0.00003 55 3PZ -0.00002 -0.00001 0.00000 -0.00001 0.00000 56 8 H 1S 0.00140 -0.00095 0.00201 0.00044 0.00132 57 2S 0.00215 -0.00142 0.00046 0.00011 0.00032 58 3PX -0.00006 -0.00002 -0.00001 0.00000 0.00003 59 3PY 0.00002 -0.00006 0.00001 0.00003 0.00001 60 3PZ -0.00002 -0.00001 0.00003 0.00000 -0.00001 46 47 48 49 50 46 6 H 1S 0.21513 47 2S 0.11657 0.15912 48 3PX 0.00000 0.00000 0.00021 49 3PY 0.00000 0.00000 0.00000 0.00034 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 51 7 H 1S -0.00041 -0.00665 0.00010 0.00000 0.00000 52 2S -0.00665 -0.02013 0.00033 -0.00007 0.00000 53 3PX 0.00006 0.00006 0.00000 0.00000 0.00000 54 3PY 0.00005 0.00020 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 0.00000 0.00010 0.00000 57 2S -0.00665 -0.02013 0.00000 0.00026 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00010 0.00026 0.00000 0.00001 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.21513 52 2S 0.11657 0.15912 53 3PX 0.00000 0.00000 0.00040 54 3PY 0.00000 0.00000 0.00000 0.00015 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 56 8 H 1S -0.00041 -0.00665 0.00006 0.00005 0.00000 57 2S -0.00665 -0.02013 0.00006 0.00020 0.00000 58 3PX 0.00010 0.00033 0.00000 0.00000 0.00000 59 3PY 0.00000 -0.00007 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 0.21513 57 2S 0.11657 0.15912 58 3PX 0.00000 0.00000 0.00021 59 3PY 0.00000 0.00000 0.00000 0.00034 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.68455 3 2PX 0.71080 4 2PY 0.71080 5 2PZ 0.68702 6 3S 0.61371 7 3PX 0.33086 8 3PY 0.33086 9 3PZ 0.26157 10 4XX -0.00989 11 4YY -0.00989 12 4ZZ -0.00662 13 4XY 0.00571 14 4XZ 0.00662 15 4YZ 0.00662 16 2 H 1S 0.53091 17 2S 0.35240 18 3PX 0.00344 19 3PY 0.00550 20 3PZ 0.00288 21 3 H 1S 0.53091 22 2S 0.35240 23 3PX 0.00344 24 3PY 0.00550 25 3PZ 0.00288 26 4 H 1S 0.53091 27 2S 0.35240 28 3PX 0.00653 29 3PY 0.00241 30 3PZ 0.00288 31 5 C 1S 1.99190 32 2S 0.68455 33 2PX 0.71080 34 2PY 0.71080 35 2PZ 0.68702 36 3S 0.61371 37 3PX 0.33086 38 3PY 0.33086 39 3PZ 0.26157 40 4XX -0.00989 41 4YY -0.00989 42 4ZZ -0.00662 43 4XY 0.00571 44 4XZ 0.00662 45 4YZ 0.00662 46 6 H 1S 0.53091 47 2S 0.35240 48 3PX 0.00344 49 3PY 0.00550 50 3PZ 0.00288 51 7 H 1S 0.53091 52 2S 0.35240 53 3PX 0.00653 54 3PY 0.00241 55 3PZ 0.00288 56 8 H 1S 0.53091 57 2S 0.35240 58 3PX 0.00344 59 3PY 0.00550 60 3PZ 0.00288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871473 0.391216 0.391216 0.391216 0.373921 -0.034810 2 H 0.391216 0.608123 -0.033111 -0.033111 -0.034810 0.004852 3 H 0.391216 -0.033111 0.608123 -0.033111 -0.034810 -0.004005 4 H 0.391216 -0.033111 -0.033111 0.608123 -0.034810 -0.004026 5 C 0.373921 -0.034810 -0.034810 -0.034810 4.871473 0.391216 6 H -0.034810 0.004852 -0.004005 -0.004026 0.391216 0.608123 7 H -0.034810 -0.004005 -0.004026 0.004852 0.391216 -0.033111 8 H -0.034810 -0.004026 0.004852 -0.004005 0.391216 -0.033111 7 8 1 C -0.034810 -0.034810 2 H -0.004005 -0.004026 3 H -0.004026 0.004852 4 H 0.004852 -0.004005 5 C 0.391216 0.391216 6 H -0.033111 -0.033111 7 H 0.608123 -0.033111 8 H -0.033111 0.608123 Mulliken charges: 1 1 C -0.314613 2 H 0.104871 3 H 0.104871 4 H 0.104871 5 C -0.314613 6 H 0.104871 7 H 0.104871 8 H 0.104871 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 5 C 0.000000 APT charges: 1 1 C 0.106053 2 H -0.035351 3 H -0.035351 4 H -0.035351 5 C 0.106053 6 H -0.035351 7 H -0.035351 8 H -0.035351 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000001 5 C 0.000001 Electronic spatial extent (au): = 109.5938 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= -14.7255 YY= -14.7255 ZZ= -15.1773 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1506 YY= 0.1506 ZZ= -0.3012 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0013 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0013 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.8640 YYYY= -28.8640 ZZZZ= -92.5540 XXXY= 0.0000 XXXZ= 1.2059 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.6213 XXZZ= -19.2009 YYZZ= -19.2009 XXYZ= 0.0000 YYXZ= -1.2059 ZZXY= 0.0000 N-N= 4.213361250840D+01 E-N=-2.681004337928D+02 KE= 7.898607658914D+01 Symmetry A KE= 4.073845895893D+01 Symmetry B KE= 3.824761763021D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.172649 15.880885 2 (A2)--O -10.172437 15.886347 3 (A1)--O -0.747645 1.324754 4 (A2)--O -0.611920 1.291213 5 (E)--O -0.429407 0.905441 6 (E)--O -0.429407 0.905441 7 (A1)--O -0.363134 1.217342 8 (E)--O -0.339157 1.040808 9 (E)--O -0.339157 1.040808 10 (A1)--V 0.104977 0.889168 11 (A2)--V 0.156122 1.166655 12 (E)--V 0.163897 0.899586 13 (E)--V 0.163897 0.899586 14 (E)--V 0.190061 0.847270 15 (E)--V 0.190061 0.847270 16 (A2)--V 0.242026 1.309930 17 (A1)--V 0.508037 1.581453 18 (E)--V 0.539512 1.556930 19 (E)--V 0.539512 1.556930 20 (E)--V 0.619203 1.832286 21 (E)--V 0.619203 1.832286 22 (A2)--V 0.666098 2.685493 23 (E)--V 0.866402 2.428727 24 (E)--V 0.866402 2.428727 25 (A1)--V 0.881568 2.573538 26 (E)--V 0.894766 2.356369 27 (E)--V 0.894766 2.356369 28 (A2)--V 0.953519 2.669820 29 (A1)--V 1.064819 1.888791 30 (E)--V 1.327845 2.338414 31 (E)--V 1.327845 2.338414 32 (A2)--V 1.440618 2.305151 33 (E)--V 1.678427 2.628827 34 (E)--V 1.678427 2.628827 35 (A1)--V 1.860978 3.185165 36 (A1)--V 2.057415 2.841316 37 (A2)--V 2.057859 2.841724 38 (E)--V 2.065072 3.182423 39 (E)--V 2.065072 3.182423 40 (E)--V 2.087334 3.184963 41 (E)--V 2.087334 3.184963 42 (E)--V 2.266331 3.073718 43 (E)--V 2.266331 3.073718 44 (A2)--V 2.338374 3.593999 45 (E)--V 2.479628 3.424803 46 (E)--V 2.479628 3.424803 47 (A1)--V 2.689925 3.544325 48 (A2)--V 2.774076 3.894441 49 (E)--V 2.799304 3.777516 50 (E)--V 2.799304 3.777516 51 (E)--V 2.906035 3.944696 52 (E)--V 2.906035 3.944696 53 (A1)--V 3.146273 4.796993 54 (A2)--V 3.237262 4.920938 55 (E)--V 3.396725 4.970023 56 (E)--V 3.396725 4.970023 57 (E)--V 3.521074 5.151266 58 (E)--V 3.521074 5.151266 59 (A1)--V 4.321127 9.967246 60 (A2)--V 4.579605 10.077438 Total kinetic energy from orbitals= 7.898607658914D+01 Exact polarizability: 22.822 0.000 22.823 0.000 0.000 24.497 Approx polarizability: 29.612 0.000 29.612 0.000 0.000 28.571 ******************************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: Title Card Required 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 -10.04546 2 C 1 S Val( 2S) 1.10973 -0.25271 3 C 1 S Ryd( 3S) 0.00035 1.22146 4 C 1 S Ryd( 4S) 0.00001 4.34266 5 C 1 px Val( 2p) 1.24227 -0.06946 6 C 1 px Ryd( 3p) 0.00095 0.62574 7 C 1 py Val( 2p) 1.24227 -0.06946 8 C 1 py Ryd( 3p) 0.00095 0.62574 9 C 1 pz Val( 2p) 1.08752 -0.06208 10 C 1 pz Ryd( 3p) 0.00067 0.54862 11 C 1 dxy Ryd( 3d) 0.00054 2.36191 12 C 1 dxz Ryd( 3d) 0.00055 2.20938 13 C 1 dyz Ryd( 3d) 0.00055 2.20938 14 C 1 dx2y2 Ryd( 3d) 0.00054 2.36191 15 C 1 dz2 Ryd( 3d) 0.00059 2.35923 16 H 2 S Val( 1S) 0.76955 0.09316 17 H 2 S Ryd( 2S) 0.00093 0.65410 18 H 2 px Ryd( 2p) 0.00014 2.47427 19 H 2 py Ryd( 2p) 0.00025 2.77578 20 H 2 pz Ryd( 2p) 0.00012 2.39358 21 H 3 S Val( 1S) 0.76955 0.09316 22 H 3 S Ryd( 2S) 0.00093 0.65410 23 H 3 px Ryd( 2p) 0.00014 2.47474 24 H 3 py Ryd( 2p) 0.00025 2.77530 25 H 3 pz Ryd( 2p) 0.00012 2.39358 26 H 4 S Val( 1S) 0.76955 0.09316 27 H 4 S Ryd( 2S) 0.00093 0.65410 28 H 4 px Ryd( 2p) 0.00031 2.92606 29 H 4 py Ryd( 2p) 0.00009 2.32398 30 H 4 pz Ryd( 2p) 0.00012 2.39358 31 C 5 S Cor( 1S) 1.99950 -10.04546 32 C 5 S Val( 2S) 1.10973 -0.25271 33 C 5 S Ryd( 3S) 0.00035 1.22146 34 C 5 S Ryd( 4S) 0.00001 4.34266 35 C 5 px Val( 2p) 1.24227 -0.06946 36 C 5 px Ryd( 3p) 0.00095 0.62574 37 C 5 py Val( 2p) 1.24227 -0.06946 38 C 5 py Ryd( 3p) 0.00095 0.62574 39 C 5 pz Val( 2p) 1.08752 -0.06208 40 C 5 pz Ryd( 3p) 0.00067 0.54862 41 C 5 dxy Ryd( 3d) 0.00054 2.36191 42 C 5 dxz Ryd( 3d) 0.00055 2.20938 43 C 5 dyz Ryd( 3d) 0.00055 2.20938 44 C 5 dx2y2 Ryd( 3d) 0.00054 2.36191 45 C 5 dz2 Ryd( 3d) 0.00059 2.35923 46 H 6 S Val( 1S) 0.76955 0.09316 47 H 6 S Ryd( 2S) 0.00093 0.65410 48 H 6 px Ryd( 2p) 0.00014 2.47474 49 H 6 py Ryd( 2p) 0.00025 2.77530 50 H 6 pz Ryd( 2p) 0.00012 2.39358 51 H 7 S Val( 1S) 0.76955 0.09316 52 H 7 S Ryd( 2S) 0.00093 0.65410 53 H 7 px Ryd( 2p) 0.00031 2.92606 54 H 7 py Ryd( 2p) 0.00009 2.32398 55 H 7 pz Ryd( 2p) 0.00012 2.39358 56 H 8 S Val( 1S) 0.76955 0.09316 57 H 8 S Ryd( 2S) 0.00093 0.65410 58 H 8 px Ryd( 2p) 0.00014 2.47427 59 H 8 py Ryd( 2p) 0.00025 2.77578 60 H 8 pz Ryd( 2p) 0.00012 2.39358 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.68700 1.99950 4.68178 0.00572 6.68700 H 2 0.22900 0.00000 0.76955 0.00145 0.77100 H 3 0.22900 0.00000 0.76955 0.00145 0.77100 H 4 0.22900 0.00000 0.76955 0.00145 0.77100 C 5 -0.68700 1.99950 4.68178 0.00572 6.68700 H 6 0.22900 0.00000 0.76955 0.00145 0.77100 H 7 0.22900 0.00000 0.76955 0.00145 0.77100 H 8 0.22900 0.00000 0.76955 0.00145 0.77100 ======================================================================= * Total * 0.00000 3.99900 13.98085 0.02015 18.00000 Natural Population -------------------------------------------------------- Core 3.99900 ( 99.9751% of 4) Valence 13.98085 ( 99.8632% of 14) Natural Minimal Basis 17.97985 ( 99.8881% of 18) Natural Rydberg Basis 0.02015 ( 0.1119% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.57) H 2 1S( 0.77) H 3 1S( 0.77) H 4 1S( 0.77) C 5 [core]2S( 1.11)2p( 3.57) 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 17.94364 0.05636 2 7 0 0 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99900 ( 99.975% of 4) Valence Lewis 13.94463 ( 99.605% of 14) ================== ============================ Total Lewis 17.94364 ( 99.687% of 18) ----------------------------------------------------- Valence non-Lewis 0.04440 ( 0.247% of 18) Rydberg non-Lewis 0.01197 ( 0.066% of 18) ================== ============================ Total non-Lewis 0.05636 ( 0.313% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99121) BD ( 1) C 1 - H 2 ( 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 -0.4078 0.0038 0.7070 -0.0065 0.3057 0.0090 -0.0147 -0.0067 0.0115 -0.0085 -0.0069 ( 38.44%) 0.6200* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0097 -0.0168 -0.0080 2. (1.99121) 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 -0.4084 0.0038 -0.7066 0.0065 0.3057 0.0090 0.0147 -0.0067 -0.0115 -0.0085 -0.0069 ( 38.44%) 0.6200* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0097 0.0168 -0.0080 3. (1.99121) 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 0.8162 -0.0076 -0.0004 0.0000 0.3057 0.0090 0.0000 0.0133 0.0000 0.0170 -0.0069 ( 38.44%) 0.6200* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 -0.0194 0.0000 -0.0080 4. (1.99735) BD ( 1) C 1 - C 5 ( 50.00%) 0.7071* C 1 s( 28.10%)p 2.56( 71.86%)d 0.00( 0.04%) 0.0002 0.5299 -0.0142 0.0011 0.0000 0.0000 0.0000 0.0000 -0.8476 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0197 ( 50.00%) 0.7071* C 5 s( 28.10%)p 2.56( 71.86%)d 0.00( 0.04%) 0.0002 0.5299 -0.0142 0.0011 0.0000 0.0000 0.0000 0.0000 0.8476 0.0110 0.0000 0.0000 0.0000 0.0000 0.0197 5. (1.99121) BD ( 1) C 5 - H 6 ( 61.56%) 0.7846* C 5 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4896 0.0041 -0.0003 0.4084 -0.0038 -0.7066 0.0065 -0.3057 -0.0090 -0.0147 -0.0067 0.0115 -0.0085 -0.0069 ( 38.44%) 0.6200* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 -0.0097 0.0168 0.0080 6. (1.99121) BD ( 1) C 5 - H 7 ( 61.56%) 0.7846* C 5 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4896 -0.0041 0.0003 0.8162 -0.0076 0.0004 0.0000 0.3057 0.0090 0.0000 -0.0133 0.0000 -0.0170 0.0069 ( 38.44%) 0.6200* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0194 0.0000 -0.0080 7. (1.99121) BD ( 1) C 5 - H 8 ( 61.56%) 0.7846* C 5 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4896 0.0041 -0.0003 0.4078 -0.0038 0.7070 -0.0065 -0.3057 -0.0090 0.0147 -0.0067 -0.0115 -0.0085 -0.0069 ( 38.44%) 0.6200* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 -0.0097 -0.0168 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 5 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 0.0184 0.8727 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4707 0.0001 -0.1287 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 0.0184 0.8727 0.0000 0.0000 0.1287 -0.0001 -0.4707 0.0000 0.0000 12. (0.00027) RY*( 3) C 1 s( 2.41%)p40.37( 97.42%)d 0.07( 0.16%) 0.0000 0.0071 -0.0807 0.1325 0.0000 0.0000 0.0000 0.0000 0.0197 -0.9868 0.0000 0.0000 0.0000 0.0000 0.0405 13. (0.00008) RY*( 4) C 1 s( 95.19%)p 0.00( 0.25%)d 0.05( 4.56%) 14. (0.00000) RY*( 5) C 1 s( 97.25%)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%)d45.05( 97.83%) 16. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 22.56%)d 3.43( 77.44%) 17. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 21.71%)d 3.61( 78.29%) 18. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 1.32%)d74.51( 98.68%) 19. (0.00000) RY*(10) C 1 s( 5.13%)p 0.02( 0.08%)d18.48( 94.79%) 20. (0.00095) RY*( 1) H 2 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 -0.0160 0.0278 -0.1114 21. (0.00009) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00007) RY*( 3) H 2 s( 1.33%)p74.10( 98.67%) 23. (0.00001) RY*( 4) H 2 s( 0.06%)p99.99( 99.94%) 24. (0.00095) RY*( 1) H 3 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 -0.0161 -0.0277 -0.1114 25. (0.00009) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 26. (0.00007) RY*( 3) H 3 s( 1.33%)p74.10( 98.67%) 27. (0.00001) RY*( 4) H 3 s( 0.06%)p99.99( 99.94%) 28. (0.00095) RY*( 1) H 4 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 0.0320 -0.0001 -0.1114 29. (0.00009) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 30. (0.00007) RY*( 3) H 4 s( 1.33%)p74.10( 98.67%) 31. (0.00001) RY*( 4) H 4 s( 0.06%)p99.99( 99.94%) 32. (0.00115) RY*( 1) C 5 s( 0.00%)p 1.00( 76.19%)d 0.31( 23.81%) 0.0000 0.0000 0.0000 0.0000 0.0184 0.8727 0.0000 0.0000 0.0000 0.0000 0.0000 0.4707 0.0001 0.1287 0.0000 33. (0.00115) RY*( 2) C 5 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 0.0184 0.8727 0.0000 0.0000 -0.1287 -0.0001 0.4707 0.0000 0.0000 34. (0.00027) RY*( 3) C 5 s( 2.41%)p40.37( 97.42%)d 0.07( 0.16%) 0.0000 0.0071 -0.0807 0.1325 0.0000 0.0000 0.0000 0.0000 -0.0197 0.9868 0.0000 0.0000 0.0000 0.0000 0.0405 35. (0.00008) RY*( 4) C 5 s( 95.19%)p 0.00( 0.25%)d 0.05( 4.56%) 36. (0.00000) RY*( 5) C 5 s( 97.25%)p 0.02( 2.33%)d 0.00( 0.43%) 37. (0.00000) RY*( 6) C 5 s( 0.00%)p 1.00( 2.17%)d45.05( 97.83%) 38. (0.00000) RY*( 7) C 5 s( 0.00%)p 1.00( 22.56%)d 3.43( 77.44%) 39. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 21.71%)d 3.61( 78.29%) 40. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 1.32%)d74.51( 98.68%) 41. (0.00000) RY*(10) C 5 s( 5.13%)p 0.02( 0.08%)d18.48( 94.79%) 42. (0.00095) RY*( 1) H 6 s( 98.66%)p 0.01( 1.34%) -0.0011 0.9933 0.0161 -0.0277 0.1114 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%)p74.10( 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 -0.0320 -0.0001 0.1114 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%)p74.10( 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 0.0160 0.0278 0.1114 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%)p74.10( 98.67%) 53. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 54. (0.00715) BD*( 1) C 1 - H 2 ( 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 0.4078 -0.0038 -0.7070 0.0065 -0.3057 -0.0090 0.0147 0.0067 -0.0115 0.0085 0.0069 ( 61.56%) -0.7846* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0097 0.0168 0.0080 55. (0.00715) 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 0.4084 -0.0038 0.7066 -0.0065 -0.3057 -0.0090 -0.0147 0.0067 0.0115 0.0085 0.0069 ( 61.56%) -0.7846* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0097 -0.0168 0.0080 56. (0.00715) 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 -0.8162 0.0076 0.0004 0.0000 -0.3057 -0.0090 0.0000 -0.0133 0.0000 -0.0170 0.0069 ( 61.56%) -0.7846* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0194 0.0000 0.0080 57. (0.00151) BD*( 1) C 1 - C 5 ( 50.00%) 0.7071* C 1 s( 28.10%)p 2.56( 71.86%)d 0.00( 0.04%) 0.0002 0.5299 -0.0142 0.0011 0.0000 0.0000 0.0000 0.0000 -0.8476 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0197 ( 50.00%) -0.7071* C 5 s( 28.10%)p 2.56( 71.86%)d 0.00( 0.04%) 0.0002 0.5299 -0.0142 0.0011 0.0000 0.0000 0.0000 0.0000 0.8476 0.0110 0.0000 0.0000 0.0000 0.0000 0.0197 58. (0.00715) BD*( 1) C 5 - H 6 ( 38.44%) 0.6200* C 5 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4896 -0.0041 0.0003 -0.4084 0.0038 0.7066 -0.0065 0.3057 0.0090 0.0147 0.0067 -0.0115 0.0085 0.0069 ( 61.56%) -0.7846* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0097 -0.0168 -0.0080 59. (0.00715) BD*( 1) C 5 - H 7 ( 38.44%) 0.6200* C 5 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 0.4896 0.0041 -0.0003 -0.8162 0.0076 -0.0004 0.0000 -0.3057 -0.0090 0.0000 0.0133 0.0000 0.0170 -0.0069 ( 61.56%) -0.7846* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0194 0.0000 0.0080 60. (0.00715) BD*( 1) C 5 - H 8 ( 38.44%) 0.6200* C 5 s( 23.97%)p 3.17( 75.98%)d 0.00( 0.05%) 0.0000 -0.4896 -0.0041 0.0003 -0.4078 0.0038 -0.7070 0.0065 0.3057 0.0090 -0.0147 0.0067 0.0115 0.0085 0.0069 ( 61.56%) -0.7846* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 0.0097 0.0168 -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 1. BD ( 1) C 1 - H 2 / 58. BD*( 1) C 5 - H 6 2.71 0.95 0.045 2. BD ( 1) C 1 - H 3 / 60. BD*( 1) C 5 - H 8 2.71 0.95 0.045 3. BD ( 1) C 1 - H 4 / 32. RY*( 1) C 5 0.61 1.53 0.027 3. BD ( 1) C 1 - H 4 / 59. BD*( 1) C 5 - H 7 2.71 0.95 0.045 5. BD ( 1) C 5 - H 6 / 54. BD*( 1) C 1 - H 2 2.71 0.95 0.045 6. BD ( 1) C 5 - H 7 / 10. RY*( 1) C 1 0.61 1.53 0.027 6. BD ( 1) C 5 - H 7 / 56. BD*( 1) C 1 - H 4 2.71 0.95 0.045 7. BD ( 1) C 5 - H 8 / 55. BD*( 1) C 1 - H 3 2.71 0.95 0.045 8. CR ( 1) C 1 / 34. RY*( 3) C 5 1.25 10.66 0.103 9. CR ( 1) C 5 / 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 - H 2 1.99121 -0.48352 58(v) 2. BD ( 1) C 1 - H 3 1.99121 -0.48352 60(v) 3. BD ( 1) C 1 - H 4 1.99121 -0.48352 59(v),32(v) 4. BD ( 1) C 1 - C 5 1.99735 -0.58312 5. BD ( 1) C 5 - H 6 1.99121 -0.48352 54(v) 6. BD ( 1) C 5 - H 7 1.99121 -0.48352 56(v),10(v) 7. BD ( 1) C 5 - H 8 1.99121 -0.48352 55(v) 8. CR ( 1) C 1 1.99950 -10.04526 34(v) 9. CR ( 1) C 5 1.99950 -10.04526 12(v) 10. RY*( 1) C 1 0.00115 1.04677 11. RY*( 2) C 1 0.00115 1.04677 12. RY*( 3) C 1 0.00027 0.61893 13. RY*( 4) C 1 0.00008 1.49767 14. RY*( 5) C 1 0.00000 4.04057 15. RY*( 6) C 1 0.00000 2.30340 16. RY*( 7) C 1 0.00000 1.85442 17. RY*( 8) C 1 0.00000 1.84163 18. RY*( 9) C 1 0.00000 2.29061 19. RY*( 10) C 1 0.00000 2.30604 20. RY*( 1) H 2 0.00095 0.67825 21. RY*( 2) H 2 0.00009 2.32398 22. RY*( 3) H 2 0.00007 2.27959 23. RY*( 4) H 2 0.00001 3.01119 24. RY*( 1) H 3 0.00095 0.67825 25. RY*( 2) H 3 0.00009 2.32398 26. RY*( 3) H 3 0.00007 2.27959 27. RY*( 4) H 3 0.00001 3.01119 28. RY*( 1) H 4 0.00095 0.67825 29. RY*( 2) H 4 0.00009 2.32398 30. RY*( 3) H 4 0.00007 2.27959 31. RY*( 4) H 4 0.00001 3.01119 32. RY*( 1) C 5 0.00115 1.04677 33. RY*( 2) C 5 0.00115 1.04677 34. RY*( 3) C 5 0.00027 0.61893 35. RY*( 4) C 5 0.00008 1.49767 36. RY*( 5) C 5 0.00000 4.04057 37. RY*( 6) C 5 0.00000 2.30340 38. RY*( 7) C 5 0.00000 1.85442 39. RY*( 8) C 5 0.00000 1.84163 40. RY*( 9) C 5 0.00000 2.29061 41. RY*( 10) C 5 0.00000 2.30604 42. RY*( 1) H 6 0.00095 0.67825 43. RY*( 2) H 6 0.00009 2.32398 44. RY*( 3) H 6 0.00007 2.27959 45. RY*( 4) H 6 0.00001 3.01119 46. RY*( 1) H 7 0.00095 0.67825 47. RY*( 2) H 7 0.00009 2.32398 48. RY*( 3) H 7 0.00007 2.27959 49. RY*( 4) H 7 0.00001 3.01119 50. RY*( 1) H 8 0.00095 0.67825 51. RY*( 2) H 8 0.00009 2.32398 52. RY*( 3) H 8 0.00007 2.27959 53. RY*( 4) H 8 0.00001 3.01119 54. BD*( 1) C 1 - H 2 0.00715 0.46718 55. BD*( 1) C 1 - H 3 0.00715 0.46718 56. BD*( 1) C 1 - H 4 0.00715 0.46718 57. BD*( 1) C 1 - C 5 0.00151 0.39902 58. BD*( 1) C 5 - H 6 0.00715 0.46718 59. BD*( 1) C 5 - H 7 0.00715 0.46718 60. BD*( 1) C 5 - H 8 0.00715 0.46718 ------------------------------- Total Lewis 17.94364 ( 99.6869%) Valence non-Lewis 0.04440 ( 0.2466%) Rydberg non-Lewis 0.01197 ( 0.0665%) ------------------------------- 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 --- -19.6397 -19.5685 -0.0608 0.0323 0.0332 26.7304 Low frequencies --- 313.5741 827.7577 827.7579 Diagonal vibrational polarizability: 0.4566152 0.4566639 0.1693951 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 A1 E E Frequencies -- 313.5741 827.7577 827.7579 Red. masses -- 1.0078 1.0579 1.0579 Frc consts -- 0.0584 0.4271 0.4271 IR Inten -- 0.0000 4.6329 4.6315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.05 0.00 0.05 0.00 0.00 2 1 0.35 0.20 0.00 0.03 0.17 -0.44 -0.21 -0.03 -0.25 3 1 -0.35 0.20 0.00 -0.03 0.17 0.44 -0.21 0.03 -0.25 4 1 0.00 -0.41 0.00 0.00 0.22 0.00 -0.16 0.00 0.51 5 6 0.00 0.00 0.00 0.00 -0.05 0.00 0.05 0.00 0.00 6 1 0.35 0.20 0.00 0.03 0.17 -0.44 -0.21 -0.03 -0.25 7 1 0.00 -0.41 0.00 0.00 0.22 0.00 -0.16 0.00 0.51 8 1 -0.35 0.20 0.00 -0.03 0.17 0.44 -0.21 0.03 -0.25 4 5 6 A1 E E Frequencies -- 1005.4747 1225.9359 1225.9389 Red. masses -- 3.2500 1.4672 1.4672 Frc consts -- 1.9359 1.2992 1.2992 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 0.14 0.00 0.00 0.00 0.14 0.00 2 1 0.01 -0.01 0.36 -0.21 -0.09 -0.25 -0.09 -0.11 0.43 3 1 0.01 0.01 0.36 -0.21 0.09 -0.25 0.09 -0.11 -0.43 4 1 -0.01 0.00 0.36 -0.06 0.00 0.50 0.00 -0.26 0.00 5 6 0.00 0.00 -0.32 -0.14 0.00 0.00 0.00 -0.14 0.00 6 1 -0.01 0.01 -0.36 0.21 0.09 0.25 0.09 0.11 -0.43 7 1 0.01 0.00 -0.36 0.06 0.00 -0.50 0.00 0.26 0.00 8 1 -0.01 -0.01 -0.36 0.21 -0.09 0.25 -0.09 0.11 0.43 7 8 9 A2 A1 E Frequencies -- 1418.1025 1440.4400 1516.8486 Red. masses -- 1.1979 1.2568 1.0187 Frc consts -- 1.4194 1.5364 1.3810 IR Inten -- 0.1425 0.0000 0.0001 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 0.00 -0.02 0.00 2 1 -0.08 0.14 -0.37 0.09 -0.15 0.36 0.26 0.03 0.25 3 1 -0.08 -0.14 -0.37 0.09 0.15 0.36 -0.26 0.04 -0.25 4 1 0.17 0.00 -0.37 -0.17 0.00 0.36 0.00 0.49 0.00 5 6 0.00 0.00 0.09 0.00 0.00 0.11 0.00 0.02 0.00 6 1 -0.08 0.14 -0.37 -0.09 0.15 -0.36 -0.26 -0.04 -0.25 7 1 0.17 0.00 -0.37 0.17 0.00 -0.36 0.00 -0.49 0.00 8 1 -0.08 -0.14 -0.37 -0.09 -0.15 -0.36 0.26 -0.03 0.25 10 11 12 E E E Frequencies -- 1516.8493 1521.5135 1521.5154 Red. masses -- 1.0187 1.0617 1.0617 Frc consts -- 1.3810 1.4481 1.4481 IR Inten -- 0.0001 6.8777 6.8798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.05 0.00 0.05 0.00 0.00 2 1 0.34 0.26 -0.14 -0.27 -0.04 -0.20 -0.36 -0.28 0.11 3 1 0.33 -0.26 -0.15 0.28 -0.04 0.19 -0.35 0.28 0.11 4 1 -0.12 0.00 0.29 0.00 -0.52 0.00 0.12 0.00 -0.23 5 6 0.02 0.00 0.00 0.00 0.05 0.00 0.05 0.00 0.00 6 1 -0.33 -0.26 0.15 -0.28 -0.04 -0.19 -0.35 -0.28 0.11 7 1 0.12 0.00 -0.29 0.00 -0.52 0.00 0.12 0.00 -0.23 8 1 -0.34 0.26 0.14 0.27 -0.04 0.20 -0.36 0.28 0.11 13 14 15 A1 A2 E Frequencies -- 3042.5797 3043.7165 3098.0147 Red. masses -- 1.0369 1.0344 1.1019 Frc consts -- 5.6553 5.6459 6.2312 IR Inten -- 0.0000 57.6582 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 -0.07 0.00 0.00 2 1 0.19 -0.33 -0.14 -0.19 0.33 0.14 0.12 -0.24 -0.10 3 1 0.19 0.33 -0.14 -0.19 -0.33 0.14 0.12 0.24 -0.10 4 1 -0.38 0.00 -0.14 0.38 0.00 0.14 0.54 0.00 0.20 5 6 0.00 0.00 -0.04 0.00 0.00 -0.03 0.07 0.00 0.00 6 1 -0.19 0.33 0.14 -0.19 0.33 0.14 -0.12 0.24 0.10 7 1 0.38 0.00 0.14 0.38 0.00 0.14 -0.54 0.00 -0.20 8 1 -0.19 -0.33 0.14 -0.19 -0.33 0.14 -0.12 -0.24 0.10 16 17 18 E E E Frequencies -- 3098.0148 3121.9194 3121.9212 Red. masses -- 1.1019 1.1030 1.1030 Frc consts -- 6.2312 6.3338 6.3338 IR Inten -- 0.0000 70.5329 70.5251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.07 0.00 0.07 0.00 0.00 2 1 -0.24 0.40 0.18 0.24 -0.40 -0.18 -0.12 0.24 0.10 3 1 0.24 0.40 -0.18 -0.24 -0.40 0.18 -0.12 -0.24 0.10 4 1 0.00 -0.02 0.00 0.00 0.01 0.00 -0.54 0.00 -0.21 5 6 0.00 0.07 0.00 0.00 0.07 0.00 0.07 0.00 0.00 6 1 0.24 -0.40 -0.18 0.24 -0.40 -0.18 -0.12 0.24 0.10 7 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.54 0.00 -0.21 8 1 -0.24 -0.40 0.18 -0.24 -0.40 0.18 -0.12 -0.24 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 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 22.45755 90.66903 90.66903 X 0.00000 0.94821 -0.31764 Y 0.00000 0.31764 0.94821 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 3.85678 0.95527 0.95527 Rotational constants (GHZ): 80.36233 19.90472 19.90472 Zero-point vibrational energy 196713.2 (Joules/Mol) 47.01558 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 451.16 1190.96 1190.96 1446.65 1763.85 (Kelvin) 1763.85 2040.33 2072.47 2182.40 2182.41 2189.12 2189.12 4377.59 4379.22 4457.35 4457.35 4491.74 4491.74 Zero-point correction= 0.074924 (Hartree/Particle) Thermal correction to Energy= 0.078399 Thermal correction to Enthalpy= 0.079343 Thermal correction to Gibbs Free Energy= 0.053505 Sum of electronic and zero-point Energies= -79.763814 Sum of electronic and thermal Energies= -79.760339 Sum of electronic and thermal Enthalpies= -79.759395 Sum of electronic and thermal Free Energies= -79.785233 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 49.196 10.042 54.381 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.134 Rotational 0.889 2.981 16.291 Vibrational 47.419 4.081 1.956 Vibration 1 0.701 1.648 1.343 Q Log10(Q) Ln(Q) Total Bot 0.245080D-24 -24.610692 -56.668212 Total V=0 0.711090D+10 9.851925 22.684895 Vib (Bot) 0.467000D-34 -34.330683 -79.049319 Vib (Bot) 1 0.601769D+00 -0.220570 -0.507882 Vib (V=0) 0.135498D+01 0.131933 0.303788 Vib (V=0) 1 0.128238D+01 0.108018 0.248721 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.647375D+07 6.811156 15.683266 Rotational 0.810654D+03 2.908835 6.697841 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004631 -0.000006549 0.000011344 2 1 -0.000021305 0.000072811 -0.000003861 3 1 -0.000024069 -0.000031107 -0.000064986 4 1 0.000075748 0.000001252 -0.000005553 5 6 0.000004631 0.000006549 -0.000011344 6 1 0.000024176 -0.000071792 0.000005622 7 1 -0.000075745 -0.000004300 0.000003795 8 1 0.000021194 0.000033137 0.000064984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075748 RMS 0.000038192 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077229 RMS 0.000038093 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 --- 0.00230 0.04546 0.04546 0.04753 0.04753 Eigenvalues --- 0.12158 0.12410 0.12410 0.12555 0.17812 Eigenvalues --- 0.17812 0.30431 0.33475 0.33475 0.33734 Eigenvalues --- 0.33734 0.34483 0.34671 Angle between quadratic step and forces= 67.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025568 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.90D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06959 -0.00008 0.00000 -0.00022 -0.00022 2.06938 R2 2.06959 -0.00008 0.00000 -0.00022 -0.00022 2.06938 R3 2.06959 -0.00008 0.00000 -0.00022 -0.00022 2.06938 R4 2.89151 -0.00008 0.00000 -0.00024 -0.00024 2.89127 R5 2.06959 -0.00008 0.00000 -0.00022 -0.00022 2.06938 R6 2.06959 -0.00008 0.00000 -0.00022 -0.00022 2.06938 R7 2.06959 -0.00008 0.00000 -0.00022 -0.00022 2.06938 A1 1.87613 0.00000 0.00000 0.00001 0.00001 1.87614 A2 1.87613 0.00000 0.00000 0.00001 0.00001 1.87614 A3 1.94399 0.00000 0.00000 -0.00001 -0.00001 1.94398 A4 1.87613 0.00000 0.00000 0.00001 0.00001 1.87614 A5 1.94399 0.00000 0.00000 -0.00001 -0.00001 1.94398 A6 1.94399 0.00000 0.00000 -0.00001 -0.00001 1.94398 A7 1.94399 0.00000 0.00000 -0.00001 -0.00001 1.94398 A8 1.94399 0.00000 0.00000 -0.00001 -0.00001 1.94398 A9 1.94399 0.00000 0.00000 -0.00001 -0.00001 1.94398 A10 1.87613 0.00000 0.00000 0.00001 0.00001 1.87614 A11 1.87613 0.00000 0.00000 0.00001 0.00001 1.87614 A12 1.87613 0.00000 0.00000 0.00001 0.00001 1.87614 D1 3.14067 0.00000 0.00000 0.00048 0.00048 3.14115 D2 -1.04812 0.00000 0.00000 0.00048 0.00048 -1.04764 D3 1.04627 0.00000 0.00000 0.00048 0.00048 1.04675 D4 -1.04812 0.00000 0.00000 0.00048 0.00048 -1.04764 D5 1.04627 0.00000 0.00000 0.00048 0.00048 1.04675 D6 3.14067 0.00000 0.00000 0.00048 0.00048 3.14115 D7 1.04627 0.00000 0.00000 0.00048 0.00048 1.04675 D8 3.14067 0.00000 0.00000 0.00048 0.00048 3.14115 D9 -1.04812 0.00000 0.00000 0.00048 0.00048 -1.04764 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000471 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-6.122396D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0952 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0952 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0952 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.5301 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0952 -DE/DX = -0.0001 ! ! R6 R(5,7) 1.0952 -DE/DX = -0.0001 ! ! R7 R(5,8) 1.0952 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 107.4943 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.4943 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.3824 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.4943 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.3824 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.3824 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.3824 -DE/DX = 0.0 ! ! A8 A(1,5,7) 111.3824 -DE/DX = 0.0 ! ! A9 A(1,5,8) 111.3824 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.4943 -DE/DX = 0.0 ! ! A11 A(6,5,8) 107.4943 -DE/DX = 0.0 ! ! A12 A(7,5,8) 107.4943 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 179.9469 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -60.0531 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) 59.9469 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -60.0531 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 59.9469 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) 179.9469 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 59.9469 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 179.9469 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) -60.0531 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-034|Freq|RB3LYP|6-31G(d,p)|C2H6|EZP16| 01-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||Title Card Required||0,1|C,-1.2620893314,4.9803510429 ,-0.0040338767|H,-0.9140408346,3.9424357372,0.0278558723|H,-0.91486525 04,5.4722818941,0.9107679429|H,-2.3566618873,4.9616549968,0.0273392263 |C,-0.7520409442,5.7016493005,-1.2533710555|H,-1.1008604588,6.73929110 46,-1.2857334813|H,0.3425307581,5.7211637417,-1.2842720108|H,-1.098493 1537,5.2091735557,-2.1681723461||Version=EM64W-G09RevD.01|State=1-A1|H F=-79.8387385|RMSD=8.139e-011|RMSF=3.819e-005|ZeroPoint=0.0749241|Ther mal=0.0783993|Dipole=0.,0.,0.|DipoleDeriv=0.1122833,-0.0044119,0.00757 92,-0.0043801,0.1091731,0.0108094,0.0076489,0.0107872,0.096704,0.03241 53,0.0656389,0.0085268,0.0532309,-0.1613885,0.0416207,0.0156846,0.0213 259,0.0229217,0.0325149,-0.0401635,-0.0524387,-0.0401694,0.0040001,-0. 0743214,-0.03808,-0.0540507,-0.1425666,-0.1772131,-0.0210891,0.0362933 ,-0.0086456,0.0482183,0.021909,0.0147681,0.0219256,0.0229405,0.1122833 ,-0.0043578,0.0076104,-0.0044341,0.1091731,0.0107872,0.0076178,0.01080 94,0.096704,0.032307,0.0657845,0.0084642,0.0533388,-0.161285,0.0416883 ,0.0156884,0.02144,0.0229264,-0.1772128,-0.0212355,0.0362088,-0.008829 8,0.0482227,0.0219452,0.0146619,0.0218836,0.0229357,0.0326228,-0.04014 43,-0.052281,-0.0401116,0.0038921,-0.0744326,-0.0379883,-0.0541154,-0. 1425664|Polar=23.0083204,0.2631116,23.194655,-0.4557276,-0.6443793,23. 9387342|PG=D03 [C3(C1.C1),X(H6)]|NImag=0||0.56101388,-0.01484112,0.550 51787,0.02570582,0.03635298,0.50854025,-0.07712480,0.08133510,-0.00190 063,0.07878532,0.08093173,-0.28364692,0.00326702,-0.08832041,0.3077477 8,-0.00166827,0.00261066,-0.04824252,-0.00014517,-0.00633416,0.0512955 1,-0.07697540,-0.03896890,-0.07123174,0.00332206,0.00500903,0.01041106 ,0.07862790,-0.03896929,-0.10469958,-0.10090355,-0.01149783,-0.0135391 4,-0.02576905,0.04423090,0.11008224,-0.07076757,-0.10024624,-0.2273392 7,0.00086995,0.00031914,0.00117350,0.07623820,0.10800601,0.24911847,-0 .31169687,-0.00221368,0.00358781,-0.00962623,-0.00022489,-0.00036794,- 0.00960225,0.00042614,0.00000385,0.33782053,-0.00181258,-0.04905897,-0 .00071222,0.03208373,0.00166433,-0.00007572,-0.01609043,-0.00060038,0. 00092155,0.00349693,0.04870272,0.00289126,-0.00071235,-0.04825864,0.00 003912,-0.00037546,-0.00108168,-0.02776708,0.00120578,0.00115905,-0.00 578395,-0.00224242,0.05130535,-0.09373373,-0.01895960,0.03285229,0.003 89141,0.00444356,-0.00989594,0.00387733,0.00632838,-0.00876640,-0.0092 4856,-0.01712210,0.02964711,0.56101388,-0.01897083,-0.10715027,0.04645 262,-0.01246904,-0.01372679,0.02795173,0.00634344,0.00837395,-0.012429 14,-0.00021299,-0.00061055,0.00001969,-0.01484112,0.55051786,0.0328458 0,0.04645722,-0.16079282,-0.00011418,0.00034396,-0.00061446,0.01075088 ,0.01519301,-0.02270112,0.00035629,0.00000031,-0.00059195,0.02570582,0 .03635298,0.50854026,0.00389894,-0.01248000,-0.00010654,0.00003176,-0. 00153734,0.00246683,0.00016340,0.00057526,-0.00048626,0.00055603,-0.00 016213,-0.00072786,-0.07722608,0.08149259,-0.00195159,0.07890456,0.004 44860,-0.01372984,0.00034812,-0.00153516,0.00030909,0.00290582,0.00013 175,0.00085231,0.00019670,-0.00043761,0.00034213,-0.00032340,0.0810903 5,-0.28352204,0.00336822,-0.08849238,0.30761076,-0.00990629,0.02793969 ,-0.00061896,0.00246427,0.00290357,-0.00470413,-0.00074141,-0.00049031 ,0.00102060,-0.00006131,-0.00079376,0.00115146,-0.00171789,0.00271163, -0.04826612,-0.00009412,-0.00644742,0.05131328,-0.00924857,-0.00021537 ,0.00035492,0.00055357,-0.00043582,-0.00005981,0.00055438,0.00027305,0 .00034834,0.00124382,-0.00110722,0.00191711,-0.31169646,-0.00240830,0. 00347550,-0.00965180,-0.00023398,-0.00037458,0.33782008,-0.01710845,-0 .00061503,-0.00000827,-0.00017028,0.00033741,-0.00079044,0.00071176,0. 00046611,-0.00039301,-0.00110503,-0.00090221,0.00329071,-0.00200607,-0 .04908276,-0.00069822,0.03207464,0.00168991,-0.00006128,0.00371128,0.0 4872070,0.02965497,0.00003347,-0.00058745,-0.00072523,-0.00032087,0.00 114532,-0.00022306,-0.00086466,0.00102913,0.00191837,0.00329387,-0.004 70488,0.00277961,-0.00069954,-0.04823526,0.00002328,-0.00037406,-0.001 08170,-0.00566026,-0.00225243,0.05128782,0.00386980,0.00634455,0.01073 754,0.00016644,0.00013415,-0.00074095,0.00003141,-0.00136664,0.0025599 8,0.00055192,0.00071356,-0.00021468,-0.07687452,-0.03893377,-0.0710696 2,0.00332201,0.00502835,0.01043141,-0.00957663,-0.01610863,-0.02776696 ,0.07850910,0.00632191,0.00838148,0.01520242,0.00057367,0.00085498,-0. 00049904,-0.00136777,-0.00093488,0.00362540,0.00027085,0.00046286,-0.0 0086218,-0.03893242,-0.10480068,-0.10101792,-0.01147053,-0.01355141,-0 .02576190,0.00041592,-0.00061369,0.00118420,0.04418852,0.11020127,-0.0 0875685,-0.01243588,-0.02270112,-0.00048811,0.00019689,0.00102820,0.00 256316,0.00362316,-0.00345981,0.00034754,-0.00039133,0.00102153,-0.070 60513,-0.10036083,-0.22733904,0.00087646,0.00032627,0.00118582,-0.0000 0065,0.00091301,0.00114674,0.07606347,0.10812927,0.24911823||0.0000046 3,0.00000655,-0.00001134,0.00002130,-0.00007281,0.00000386,0.00002407, 0.00003111,0.00006499,-0.00007575,-0.00000125,0.00000555,-0.00000463,- 0.00000655,0.00001134,-0.00002418,0.00007179,-0.00000562,0.00007575,0. 00000430,-0.00000379,-0.00002119,-0.00003314,-0.00006498|||@ UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 01 16:45:37 2019.