Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 952. 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 03-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sly116\3rdyearlab\nbh6\nbh6freqsam.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------- frequency --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0.9506 1.09695 H -0.82324 -0.4753 1.09695 H 0.82324 -0.4753 1.09695 H 0. -1.17082 -1.24139 H -1.01396 0.58541 -1.24139 H 1.01396 0.58541 -1.24139 N 0. 0. 0.73134 B 0. 0. -0.93721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950596 1.096949 2 1 0 -0.823241 -0.475298 1.096949 3 1 0 0.823241 -0.475298 1.096949 4 1 0 0.000000 -1.170817 -1.241392 5 1 0 -1.013957 0.585409 -1.241392 6 1 0 1.013957 0.585409 -1.241392 7 7 0 0.000000 0.000000 0.731340 8 5 0 0.000000 0.000000 -0.937210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646481 0.000000 3 H 1.646481 1.646482 0.000000 4 H 3.157251 2.574745 2.574745 0.000000 5 H 2.574744 2.574745 3.157251 2.027915 0.000000 6 H 2.574744 3.157251 2.574745 2.027915 2.027914 7 N 1.018481 1.018481 1.018481 2.294010 2.294010 8 B 2.245314 2.245314 2.245314 1.209686 1.209686 6 7 8 6 H 0.000000 7 N 2.294010 0.000000 8 B 1.209686 1.668550 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.950596 0.000000 1.096949 2 1 0 -0.475298 0.823240 1.096949 3 1 0 -0.475298 -0.823240 1.096949 4 1 0 -1.170817 0.000000 -1.241392 5 1 0 0.585409 1.013957 -1.241392 6 1 0 0.585409 -1.013957 -1.241392 7 7 0 0.000000 0.000000 0.731340 8 5 0 0.000000 0.000000 -0.937210 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4911960 17.4949327 17.4949327 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4354675835 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2587207. 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) = -83.2246902999 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0104 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 canonical form, NReq=2557799. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.99D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.65D-09 3.37D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.72D-12 6.89D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.47D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41333 -6.67459 -0.94736 -0.54779 -0.54779 Alpha occ. eigenvalues -- -0.50374 -0.34677 -0.26708 -0.26708 Alpha virt. eigenvalues -- 0.02817 0.10589 0.10589 0.18554 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24962 0.45491 0.45491 0.47859 Alpha virt. eigenvalues -- 0.65287 0.65287 0.66872 0.78882 0.80145 Alpha virt. eigenvalues -- 0.80145 0.88741 0.95673 0.95674 0.99953 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44150 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66070 1.76083 1.76083 2.00534 2.08651 Alpha virt. eigenvalues -- 2.18126 2.18126 2.27048 2.27048 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44766 2.69187 2.69187 Alpha virt. eigenvalues -- 2.72493 2.90672 2.90672 3.04093 3.16375 Alpha virt. eigenvalues -- 3.21927 3.21927 3.40208 3.40208 3.63682 Alpha virt. eigenvalues -- 4.11343 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41333 -6.67459 -0.94736 -0.54779 -0.54779 1 1 H 1S 0.00022 0.00012 0.13834 0.27404 0.00000 2 2S -0.00040 0.00134 0.01202 0.15461 0.00000 3 3PX 0.00008 -0.00013 -0.01847 -0.00935 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.01218 5 3PZ 0.00003 -0.00023 -0.00528 -0.00654 0.00000 6 2 H 1S 0.00022 0.00012 0.13834 -0.13702 0.23733 7 2S -0.00040 0.00134 0.01202 -0.07730 0.13389 8 3PX -0.00004 0.00007 0.00923 0.00680 0.00932 9 3PY 0.00007 -0.00011 -0.01599 0.00932 -0.00397 10 3PZ 0.00003 -0.00023 -0.00528 0.00327 -0.00567 11 3 H 1S 0.00022 0.00012 0.13834 -0.13702 -0.23733 12 2S -0.00040 0.00134 0.01202 -0.07730 -0.13389 13 3PX -0.00004 0.00007 0.00923 0.00680 -0.00932 14 3PY -0.00007 0.00011 0.01599 -0.00932 -0.00397 15 3PZ 0.00003 -0.00023 -0.00528 0.00327 0.00567 16 4 H 1S 0.00004 -0.00063 0.00783 -0.02020 0.00000 17 2S 0.00008 0.00507 0.00792 -0.01935 0.00000 18 3PX 0.00001 0.00030 0.00134 -0.00044 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00091 20 3PZ -0.00002 0.00009 0.00083 -0.00059 0.00000 21 5 H 1S 0.00004 -0.00063 0.00783 0.01010 0.01749 22 2S 0.00008 0.00507 0.00792 0.00967 0.01675 23 3PX -0.00001 -0.00015 -0.00067 0.00057 -0.00059 24 3PY -0.00001 -0.00026 -0.00116 -0.00059 -0.00011 25 3PZ -0.00002 0.00009 0.00083 0.00030 0.00051 26 6 H 1S 0.00004 -0.00063 0.00783 0.01010 -0.01749 27 2S 0.00008 0.00507 0.00792 0.00967 -0.01675 28 3PX -0.00001 -0.00015 -0.00067 0.00057 0.00059 29 3PY 0.00001 0.00026 0.00116 0.00059 -0.00011 30 3PZ -0.00002 0.00009 0.00083 0.00030 -0.00051 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42798 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.49483 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.49483 35 2PZ 0.00085 0.00036 0.06404 0.00000 0.00000 36 3S 0.00450 0.00153 0.43477 -0.00001 0.00000 37 3PX 0.00000 0.00000 0.00000 0.25308 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.25307 39 3PZ -0.00033 -0.00171 0.02087 0.00000 0.00000 40 4XX -0.00828 -0.00020 -0.00880 0.01243 0.00000 41 4YY -0.00828 -0.00020 -0.00880 -0.01243 0.00000 42 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.01435 44 4XZ 0.00000 0.00000 0.00000 0.01947 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01947 46 8 B 1S -0.00001 0.99298 -0.02700 0.00000 0.00000 47 2S -0.00017 0.05631 0.03779 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.04739 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.04739 50 2PZ 0.00021 0.00146 0.04145 0.00000 0.00000 51 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.00180 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 -0.00180 54 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 55 4XX 0.00000 -0.00921 -0.00342 -0.00079 0.00000 56 4YY 0.00000 -0.00921 -0.00342 0.00079 0.00000 57 4ZZ 0.00046 -0.00924 0.01342 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00091 59 4XZ 0.00000 0.00000 0.00000 0.00729 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00729 6 7 8 9 10 O O O O V Eigenvalues -- -0.50374 -0.34677 -0.26708 -0.26708 0.02817 1 1 H 1S 0.06597 0.04115 -0.06623 0.00000 -0.06475 2 2S 0.03291 0.06125 -0.06967 0.00000 -0.84311 3 3PX -0.00612 -0.00294 0.00110 0.00000 -0.01190 4 3PY 0.00000 0.00000 0.00000 -0.00172 0.00000 5 3PZ 0.00819 0.00996 -0.00226 0.00000 -0.00242 6 2 H 1S 0.06597 0.04115 0.03312 -0.05736 -0.06475 7 2S 0.03291 0.06126 0.03484 -0.06034 -0.84313 8 3PX 0.00306 0.00147 -0.00102 -0.00122 0.00595 9 3PY -0.00530 -0.00255 -0.00122 0.00039 -0.01031 10 3PZ 0.00819 0.00996 0.00113 -0.00195 -0.00242 11 3 H 1S 0.06597 0.04115 0.03312 0.05736 -0.06475 12 2S 0.03291 0.06126 0.03484 0.06034 -0.84313 13 3PX 0.00306 0.00147 -0.00102 0.00122 0.00595 14 3PY 0.00530 0.00255 0.00122 0.00039 0.01031 15 3PZ 0.00819 0.00996 0.00113 0.00195 -0.00242 16 4 H 1S -0.10031 0.13718 -0.27190 0.00000 0.01757 17 2S -0.07605 0.14660 -0.31807 0.00000 -0.10514 18 3PX -0.00732 0.00599 -0.00559 0.00000 0.00167 19 3PY 0.00000 0.00000 0.00000 0.00543 0.00000 20 3PZ -0.00295 -0.00066 -0.00495 0.00000 -0.00460 21 5 H 1S -0.10031 0.13718 0.13595 0.23547 0.01757 22 2S -0.07604 0.14660 0.15903 0.27546 -0.10514 23 3PX 0.00366 -0.00299 0.00267 -0.00477 -0.00083 24 3PY 0.00634 -0.00518 -0.00477 -0.00284 -0.00144 25 3PZ -0.00295 -0.00066 0.00247 0.00428 -0.00460 26 6 H 1S -0.10031 0.13718 0.13595 -0.23547 0.01757 27 2S -0.07604 0.14660 0.15903 -0.27546 -0.10514 28 3PX 0.00366 -0.00299 0.00267 0.00477 -0.00083 29 3PY -0.00634 0.00518 0.00477 -0.00284 0.00144 30 3PZ -0.00295 -0.00066 0.00247 -0.00428 -0.00460 31 7 N 1S 0.01264 0.05037 0.00000 0.00000 -0.13142 32 2S -0.02580 -0.12074 0.00000 0.00000 0.19933 33 2PX 0.00000 0.00000 -0.07189 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.07189 0.00000 35 2PZ 0.39085 0.38035 0.00000 0.00000 0.16042 36 3S -0.05286 -0.22915 0.00000 0.00000 1.77354 37 3PX 0.00000 0.00000 -0.02330 0.00000 -0.00001 38 3PY 0.00000 0.00000 0.00000 -0.02330 0.00000 39 3PZ 0.24639 0.25629 0.00000 0.00000 0.30136 40 4XX 0.00143 -0.00034 -0.00554 0.00000 -0.04114 41 4YY 0.00143 -0.00034 0.00554 0.00000 -0.04114 42 4ZZ -0.00290 0.01056 0.00000 0.00000 -0.02856 43 4XY 0.00000 0.00000 0.00000 0.00640 0.00000 44 4XZ 0.00000 0.00000 -0.01586 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01586 0.00000 46 8 B 1S 0.16048 -0.09549 0.00000 0.00000 -0.01379 47 2S -0.24189 0.16415 0.00000 0.00000 0.01918 48 2PX 0.00000 0.00000 0.37443 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.37443 0.00000 50 2PZ -0.07393 -0.23481 0.00000 0.00000 -0.11824 51 3S -0.15363 0.13988 0.00001 0.00000 0.21197 52 3PX 0.00000 0.00000 0.15715 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.15715 0.00000 54 3PZ -0.01269 -0.05005 0.00000 0.00000 -0.22379 55 4XX 0.00310 0.01771 -0.02099 0.00000 -0.00123 56 4YY 0.00310 0.01771 0.02100 0.00000 -0.00123 57 4ZZ -0.01024 -0.03164 0.00000 0.00000 -0.00570 58 4XY 0.00000 0.00000 0.00000 0.02424 0.00000 59 4XZ 0.00000 0.00000 -0.00595 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00595 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10589 0.10589 0.18554 0.22071 0.22071 1 1 H 1S 0.00000 0.13869 -0.04228 -0.05433 0.00000 2 2S 0.00000 1.57222 -0.43327 -0.10385 0.00000 3 3PX 0.00000 0.00462 -0.00205 -0.00099 0.00000 4 3PY -0.00816 0.00000 0.00000 0.00000 -0.00143 5 3PZ 0.00000 0.00571 0.00400 -0.01847 0.00000 6 2 H 1S 0.12011 -0.06935 -0.04228 0.02716 -0.04705 7 2S 1.36158 -0.78611 -0.43327 0.05193 -0.08994 8 3PX -0.00553 -0.00497 0.00103 -0.00132 -0.00019 9 3PY 0.00142 -0.00553 -0.00178 -0.00019 -0.00110 10 3PZ 0.00494 -0.00285 0.00400 0.00924 -0.01600 11 3 H 1S -0.12011 -0.06935 -0.04228 0.02716 0.04705 12 2S -1.36158 -0.78611 -0.43327 0.05193 0.08994 13 3PX 0.00553 -0.00497 0.00103 -0.00132 0.00019 14 3PY 0.00142 0.00553 0.00178 0.00019 -0.00110 15 3PZ -0.00494 -0.00285 0.00400 0.00924 0.01600 16 4 H 1S 0.00000 -0.00724 0.04537 0.10412 0.00000 17 2S 0.00000 0.02774 0.31368 1.89571 0.00000 18 3PX 0.00000 0.00041 -0.00390 -0.00003 0.00000 19 3PY 0.00215 0.00000 0.00000 0.00000 0.01726 20 3PZ 0.00000 0.00358 0.01321 -0.00016 0.00000 21 5 H 1S 0.00627 0.00362 0.04537 -0.05206 -0.09017 22 2S -0.02402 -0.01387 0.31366 -0.94800 -1.64182 23 3PX -0.00075 0.00172 0.00195 0.01294 -0.00749 24 3PY 0.00085 -0.00075 0.00338 -0.00749 0.00429 25 3PZ -0.00310 -0.00179 0.01321 0.00008 0.00014 26 6 H 1S -0.00627 0.00362 0.04537 -0.05206 0.09017 27 2S 0.02402 -0.01387 0.31366 -0.94800 1.64182 28 3PX 0.00075 0.00172 0.00195 0.01294 0.00749 29 3PY 0.00085 0.00075 -0.00338 0.00749 0.00429 30 3PZ 0.00310 -0.00179 0.01321 0.00008 -0.00014 31 7 N 1S 0.00000 0.00000 0.02413 0.00000 0.00000 32 2S 0.00000 0.00000 -0.04948 0.00000 0.00000 33 2PX 0.00000 -0.41467 0.00000 -0.00541 0.00000 34 2PY -0.41467 0.00000 0.00000 0.00000 -0.00541 35 2PZ 0.00000 0.00000 0.33389 0.00000 0.00000 36 3S 0.00000 0.00000 -0.17800 -0.00004 0.00000 37 3PX 0.00000 -0.99895 0.00000 -0.19333 0.00000 38 3PY -0.99895 0.00000 0.00000 0.00000 -0.19334 39 3PZ 0.00000 0.00000 0.80193 0.00003 0.00000 40 4XX 0.00000 0.01254 -0.00653 -0.00178 0.00000 41 4YY 0.00000 -0.01255 -0.00653 0.00178 0.00000 42 4ZZ 0.00000 0.00000 0.03138 0.00000 0.00000 43 4XY -0.01449 0.00000 0.00000 0.00000 0.00206 44 4XZ 0.00000 0.00068 0.00000 -0.03551 0.00000 45 4YZ 0.00068 0.00000 0.00000 0.00000 -0.03551 46 8 B 1S 0.00000 0.00000 -0.03315 -0.00001 0.00000 47 2S 0.00000 0.00000 0.02383 0.00001 0.00000 48 2PX 0.00000 -0.03236 0.00001 0.30264 0.00000 49 2PY -0.03236 0.00000 0.00000 0.00000 0.30264 50 2PZ 0.00000 0.00000 0.36114 0.00000 0.00000 51 3S 0.00000 0.00000 0.16975 0.00023 0.00000 52 3PX 0.00000 0.14094 0.00001 1.89469 0.00000 53 3PY 0.14094 0.00000 0.00000 0.00000 1.89469 54 3PZ 0.00000 0.00000 1.36138 -0.00001 0.00000 55 4XX 0.00000 0.00413 0.01403 0.01682 0.00000 56 4YY 0.00000 -0.00413 0.01403 -0.01681 0.00000 57 4ZZ 0.00000 0.00000 -0.00821 0.00000 0.00000 58 4XY -0.00477 0.00000 0.00000 0.00000 -0.01942 59 4XZ 0.00000 -0.00617 0.00000 0.01421 0.00000 60 4YZ -0.00617 0.00000 0.00000 0.00000 0.01420 16 17 18 19 20 V V V V V Eigenvalues -- 0.24962 0.45491 0.45491 0.47859 0.65287 1 1 H 1S -0.00701 -0.14157 0.00000 0.11945 -0.70977 2 2S -0.04236 -0.10773 0.00000 -0.16108 0.23703 3 3PX 0.00587 -0.00961 0.00000 0.01537 0.00993 4 3PY 0.00000 0.00000 0.01612 0.00000 0.00000 5 3PZ 0.00773 -0.02901 0.00000 -0.03037 0.00550 6 2 H 1S -0.00701 0.07077 -0.12260 0.11947 0.35485 7 2S -0.04237 0.05388 -0.09331 -0.16107 -0.11852 8 3PX -0.00294 0.00969 0.01114 -0.00769 0.05175 9 3PY 0.00508 0.01114 -0.00318 0.01331 0.02414 10 3PZ 0.00773 0.01451 -0.02513 -0.03037 -0.00274 11 3 H 1S -0.00701 0.07077 0.12260 0.11947 0.35485 12 2S -0.04237 0.05388 0.09331 -0.16107 -0.11852 13 3PX -0.00294 0.00969 -0.01114 -0.00769 0.05175 14 3PY -0.00508 -0.01114 -0.00318 -0.01331 -0.02414 15 3PZ 0.00773 0.01451 0.02513 -0.03037 -0.00274 16 4 H 1S 0.00255 0.25210 0.00000 0.08533 0.12654 17 2S -1.37736 0.09152 0.00000 -0.07363 -0.64751 18 3PX 0.00429 0.03807 0.00000 0.01103 -0.01328 19 3PY 0.00000 0.00000 0.00342 0.00000 0.00000 20 3PZ -0.00062 0.01104 0.00000 -0.00755 -0.04434 21 5 H 1S 0.00256 -0.12606 -0.21833 0.08531 -0.06324 22 2S -1.37718 -0.04574 -0.07925 -0.07364 0.32385 23 3PX -0.00214 0.01208 0.01501 -0.00551 -0.01762 24 3PY -0.00371 0.01501 0.02941 -0.00955 0.00250 25 3PZ -0.00062 -0.00552 -0.00956 -0.00755 0.02217 26 6 H 1S 0.00256 -0.12606 0.21833 0.08531 -0.06324 27 2S -1.37718 -0.04574 0.07925 -0.07364 0.32385 28 3PX -0.00214 0.01208 -0.01501 -0.00551 -0.01762 29 3PY 0.00371 -0.01501 0.02941 0.00955 -0.00250 30 3PZ -0.00062 -0.00552 0.00956 -0.00755 0.02217 31 7 N 1S 0.04561 0.00000 0.00000 -0.00820 0.00000 32 2S -0.07644 -0.00001 0.00000 0.15550 0.00003 33 2PX 0.00000 0.05608 0.00000 0.00000 -0.38439 34 2PY 0.00000 0.00000 0.05608 0.00000 0.00000 35 2PZ 0.09013 0.00001 0.00000 -0.05181 -0.00008 36 3S -0.59506 0.00003 0.00000 -0.50794 -0.00001 37 3PX 0.00001 -0.06517 0.00000 0.00000 1.17192 38 3PY 0.00000 0.00000 -0.06518 0.00000 0.00000 39 3PZ 0.54124 0.00000 0.00000 -0.09025 0.00012 40 4XX 0.00357 -0.03139 0.00000 0.07581 -0.13638 41 4YY 0.00357 0.03138 0.00000 0.07582 0.13638 42 4ZZ 0.04107 0.00001 0.00000 -0.10729 0.00001 43 4XY 0.00000 0.00000 0.03624 0.00000 0.00000 44 4XZ 0.00000 -0.02228 0.00000 0.00000 -0.08023 45 4YZ 0.00000 0.00000 -0.02228 0.00000 0.00000 46 8 B 1S -0.19480 0.00000 0.00000 0.00082 0.00001 47 2S 0.29666 0.00001 0.00000 -0.21313 0.00011 48 2PX -0.00003 -0.99388 0.00000 -0.00007 0.20822 49 2PY 0.00000 0.00000 -0.99388 0.00000 0.00000 50 2PZ 0.02173 0.00008 0.00000 -1.11206 0.00000 51 3S 3.13874 -0.00004 0.00000 0.42884 -0.00024 52 3PX -0.00011 1.36039 0.00000 0.00010 -1.04266 53 3PY 0.00000 0.00000 1.36040 0.00000 0.00000 54 3PZ 0.04504 -0.00009 0.00000 1.28603 0.00006 55 4XX 0.03482 0.03357 0.00000 -0.00076 -0.01895 56 4YY 0.03482 -0.03357 0.00000 -0.00076 0.01896 57 4ZZ 0.03512 0.00000 0.00000 -0.02938 0.00002 58 4XY 0.00000 0.00000 -0.03876 0.00000 0.00000 59 4XZ 0.00000 0.01361 0.00000 0.00000 0.13395 60 4YZ 0.00000 0.00000 0.01361 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.65287 0.66872 0.78882 0.80145 0.80145 1 1 H 1S 0.00000 0.18905 -0.54921 0.00000 -0.48197 2 2S 0.00000 0.04826 0.26575 0.00000 1.64293 3 3PX 0.00000 -0.00337 -0.07786 0.00000 -0.14386 4 3PY 0.06569 0.00000 0.00000 -0.03406 0.00000 5 3PZ 0.00000 -0.03257 -0.00978 0.00000 -0.06625 6 2 H 1S -0.61467 0.18918 -0.54925 0.41736 0.24094 7 2S 0.20530 0.04821 0.26588 -1.42281 -0.82146 8 3PX 0.02415 0.00169 0.03893 -0.07704 -0.01041 9 3PY 0.02387 -0.00292 -0.06744 0.09937 0.07704 10 3PZ 0.00476 -0.03257 -0.00979 0.05738 0.03313 11 3 H 1S 0.61467 0.18918 -0.54925 -0.41736 0.24094 12 2S -0.20530 0.04821 0.26588 1.42281 -0.82146 13 3PX -0.02415 0.00169 0.03893 0.07704 -0.01041 14 3PY 0.02387 0.00292 0.06744 0.09937 -0.07704 15 3PZ -0.00476 -0.03257 -0.00979 -0.05738 0.03313 16 4 H 1S 0.00000 -0.21638 -0.25813 0.00000 -0.10516 17 2S 0.00000 -0.58848 -0.27924 0.00000 0.03294 18 3PX 0.00000 0.00458 0.01531 0.00000 -0.00222 19 3PY -0.01906 0.00000 0.00000 0.00325 0.00000 20 3PZ 0.00000 0.01379 -0.00520 0.00000 0.02879 21 5 H 1S -0.10957 -0.21640 -0.25814 -0.09106 0.05256 22 2S 0.56081 -0.58835 -0.27924 0.02854 -0.01649 23 3PX 0.00250 -0.00230 -0.00765 -0.00045 -0.00300 24 3PY -0.01473 -0.00397 -0.01326 0.00248 0.00045 25 3PZ 0.03840 0.01380 -0.00520 0.02493 -0.01439 26 6 H 1S 0.10957 -0.21640 -0.25814 0.09106 0.05256 27 2S -0.56081 -0.58835 -0.27924 -0.02854 -0.01649 28 3PX -0.00250 -0.00230 -0.00765 0.00045 -0.00300 29 3PY -0.01473 0.00397 0.01326 0.00248 -0.00045 30 3PZ -0.03840 0.01380 -0.00520 -0.02493 -0.01439 31 7 N 1S 0.00000 0.02550 -0.04284 0.00000 0.00000 32 2S 0.00000 -0.15065 0.56126 0.00000 0.00001 33 2PX 0.00000 -0.00004 -0.00004 0.00000 0.85574 34 2PY -0.38438 0.00000 0.00000 -0.85575 0.00000 35 2PZ 0.00000 0.70018 0.03017 0.00000 -0.00001 36 3S 0.00000 -0.23115 -1.26211 0.00000 -0.00003 37 3PX 0.00000 0.00012 0.00008 0.00000 -1.54173 38 3PY 1.17190 0.00000 0.00000 1.54175 0.00000 39 3PZ 0.00000 -0.97277 0.61513 0.00000 0.00005 40 4XX 0.00000 0.01030 -0.02235 0.00000 -0.15397 41 4YY 0.00000 0.01033 -0.02237 0.00000 0.15396 42 4ZZ 0.00000 -0.09751 0.14380 0.00000 0.00001 43 4XY 0.15748 0.00000 0.00000 -0.17778 0.00000 44 4XZ 0.00000 -0.00001 0.00001 0.00000 -0.12930 45 4YZ -0.08023 0.00000 0.00000 0.12930 0.00000 46 8 B 1S 0.00000 -0.10328 -0.05785 0.00000 0.00000 47 2S 0.00000 -1.00604 -0.75757 0.00000 -0.00004 48 2PX 0.00000 0.00003 -0.00001 0.00000 0.09650 49 2PY 0.20822 0.00000 0.00000 -0.09650 0.00000 50 2PZ 0.00000 0.05171 -0.26078 0.00000 -0.00002 51 3S 0.00000 2.33862 2.22303 0.00000 0.00011 52 3PX 0.00000 -0.00013 0.00001 0.00000 -0.06907 53 3PY -1.04265 0.00000 0.00000 0.06906 0.00000 54 3PZ 0.00000 -0.46884 0.59703 0.00000 0.00004 55 4XX 0.00000 -0.03211 -0.09013 0.00000 -0.02477 56 4YY 0.00000 -0.03211 -0.09014 0.00000 0.02476 57 4ZZ 0.00000 -0.19776 0.13264 0.00000 0.00001 58 4XY 0.02189 0.00000 0.00000 -0.02859 0.00000 59 4XZ 0.00000 0.00002 0.00000 0.00000 0.00244 60 4YZ 0.13395 0.00000 0.00000 -0.00244 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.88741 0.95673 0.95674 0.99953 1.18502 1 1 H 1S 0.13072 -0.09203 0.00000 -0.11570 0.09366 2 2S -1.08058 -0.31725 0.00000 0.07457 0.12432 3 3PX 0.06840 0.02123 0.00000 -0.01538 0.03684 4 3PY 0.00000 0.00000 -0.04113 0.00000 0.00000 5 3PZ 0.01336 -0.00425 0.00000 -0.02323 -0.12908 6 2 H 1S 0.13071 0.04601 0.07970 -0.11570 -0.04683 7 2S -1.08056 0.15862 0.27474 0.07456 -0.06215 8 3PX -0.03420 0.03616 -0.00862 0.00769 -0.13325 9 3PY 0.05923 0.00862 -0.02621 -0.01332 -0.09820 10 3PZ 0.01335 0.00212 0.00368 -0.02323 0.06454 11 3 H 1S 0.13071 0.04601 -0.07970 -0.11570 -0.04683 12 2S -1.08056 0.15862 -0.27474 0.07456 -0.06215 13 3PX -0.03420 0.03616 0.00862 0.00769 -0.13325 14 3PY -0.05923 -0.00862 -0.02621 0.01332 0.09820 15 3PZ 0.01335 0.00212 -0.00368 -0.02323 0.06454 16 4 H 1S -0.19540 -0.81965 0.00000 0.57086 -0.07689 17 2S -0.67246 1.77293 0.00000 -1.61166 0.08846 18 3PX -0.00033 0.06783 0.00000 -0.05666 0.04116 19 3PY 0.00000 0.00000 0.04737 0.00000 0.00000 20 3PZ -0.00310 0.01231 0.00000 0.00292 -0.10642 21 5 H 1S -0.19540 0.40984 -0.70985 0.57084 0.03845 22 2S -0.67245 -0.88652 1.53544 -1.61161 -0.04423 23 3PX 0.00017 -0.01857 -0.04989 0.02833 -0.06252 24 3PY 0.00029 0.04989 -0.03903 0.04907 0.05986 25 3PZ -0.00310 -0.00615 0.01066 0.00292 0.05321 26 6 H 1S -0.19540 0.40984 0.70985 0.57084 0.03845 27 2S -0.67245 -0.88652 -1.53544 -1.61161 -0.04423 28 3PX 0.00017 -0.01857 0.04989 0.02833 -0.06252 29 3PY -0.00029 -0.04989 -0.03903 -0.04907 -0.05986 30 3PZ -0.00310 -0.00615 -0.01066 0.00292 0.05321 31 7 N 1S 0.01413 0.00000 0.00000 -0.01126 0.00000 32 2S -0.74010 0.00001 0.00000 0.30378 0.00000 33 2PX -0.00001 -0.14365 0.00000 0.00000 0.07849 34 2PY 0.00000 0.00000 0.14364 0.00000 0.00000 35 2PZ -0.63361 0.00000 0.00000 -0.10368 0.00000 36 3S 1.37505 -0.00003 0.00000 -0.90129 -0.00001 37 3PX 0.00001 0.38953 0.00000 -0.00001 -0.31070 38 3PY 0.00000 0.00000 -0.38953 0.00000 0.00000 39 3PZ 1.96981 0.00002 0.00000 0.38084 0.00000 40 4XX -0.04595 -0.04921 0.00000 0.03859 0.22197 41 4YY -0.04595 0.04922 0.00000 0.03859 -0.22197 42 4ZZ -0.11950 0.00000 0.00000 -0.00996 0.00000 43 4XY 0.00000 0.00000 -0.05683 0.00000 0.00000 44 4XZ 0.00000 0.07088 0.00000 0.00000 -0.37144 45 4YZ 0.00000 0.00000 -0.07088 0.00000 0.00000 46 8 B 1S -0.08733 0.00000 0.00000 0.02235 0.00000 47 2S -1.38897 -0.00005 0.00000 -1.68294 0.00001 48 2PX 0.00000 -0.59866 0.00000 0.00001 -0.07458 49 2PY 0.00000 0.00000 0.59866 0.00000 0.00000 50 2PZ -0.03199 0.00001 0.00000 0.29405 0.00000 51 3S 4.21607 0.00013 0.00000 4.49082 -0.00001 52 3PX -0.00001 1.33545 0.00000 -0.00003 0.10784 53 3PY 0.00000 0.00000 -1.33545 0.00000 0.00000 54 3PZ 0.85837 0.00000 0.00000 -0.31558 0.00000 55 4XX -0.06591 -0.33049 0.00000 0.13215 -0.23479 56 4YY -0.06592 0.33050 0.00000 0.13214 0.23479 57 4ZZ 0.08348 0.00000 0.00000 -0.17538 0.00000 58 4XY 0.00000 0.00000 -0.38163 0.00000 0.00000 59 4XZ 0.00000 -0.16728 0.00000 0.00000 0.57203 60 4YZ 0.00000 0.00000 0.16728 0.00000 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 1.18502 1.44150 1.54896 1.54896 1.66070 1 1 H 1S 0.00000 -0.51988 0.00000 -0.18254 0.28406 2 2S 0.00000 -0.26053 0.00000 -0.14755 0.02315 3 3PX 0.00000 -0.01747 0.00000 0.13177 0.03274 4 3PY -0.18994 0.00000 -0.09446 0.00000 0.00000 5 3PZ 0.00000 -0.01919 0.00000 -0.31097 0.06958 6 2 H 1S 0.08112 -0.51988 -0.15808 0.09126 0.28406 7 2S 0.10766 -0.26051 -0.12778 0.07377 0.02315 8 3PX -0.09820 0.00874 -0.09796 -0.03791 -0.01637 9 3PY -0.01985 -0.01513 0.07521 -0.09796 0.02836 10 3PZ -0.11179 -0.01919 -0.26930 0.15548 0.06958 11 3 H 1S -0.08112 -0.51988 0.15808 0.09126 0.28406 12 2S -0.10766 -0.26051 0.12778 0.07377 0.02315 13 3PX 0.09820 0.00874 0.09796 -0.03791 -0.01637 14 3PY -0.01985 0.01513 0.07521 0.09796 -0.02836 15 3PZ 0.11179 -0.01919 0.26930 0.15548 0.06958 16 4 H 1S 0.00000 0.21672 0.00000 -0.14610 0.27617 17 2S 0.00000 0.41938 0.00000 -0.24274 -0.42731 18 3PX 0.00000 -0.01114 0.00000 -0.03472 -0.04772 19 3PY -0.09707 0.00000 0.04108 0.00000 0.00000 20 3PZ 0.00000 -0.02637 0.00000 0.22228 -0.08079 21 5 H 1S 0.06659 0.21672 0.12653 0.07305 0.27617 22 2S -0.07660 0.41937 0.21022 0.12137 -0.42732 23 3PX 0.05986 0.00557 -0.03282 0.02213 0.02386 24 3PY 0.00660 0.00965 -0.01577 -0.03282 0.04133 25 3PZ 0.09216 -0.02636 -0.19250 -0.11114 -0.08079 26 6 H 1S -0.06659 0.21672 -0.12653 0.07305 0.27617 27 2S 0.07660 0.41937 -0.21022 0.12137 -0.42732 28 3PX -0.05986 0.00557 0.03282 0.02213 0.02386 29 3PY 0.00660 -0.00965 -0.01577 0.03282 -0.04133 30 3PZ -0.09216 -0.02636 0.19250 -0.11114 -0.08079 31 7 N 1S 0.00000 -0.12496 0.00000 0.00000 0.08461 32 2S 0.00000 -1.67443 0.00000 -0.00001 0.20832 33 2PX 0.00000 -0.00001 0.00000 -0.13438 0.00000 34 2PY 0.07849 0.00000 -0.13438 0.00000 0.00000 35 2PZ 0.00000 0.33110 0.00000 0.00000 0.26057 36 3S 0.00000 4.72996 0.00000 0.00002 -1.56910 37 3PX 0.00000 0.00001 0.00000 0.66178 0.00000 38 3PY -0.31070 0.00000 0.66178 0.00000 0.00000 39 3PZ 0.00000 -0.89641 0.00000 0.00000 -0.02233 40 4XX 0.00000 -0.25755 0.00000 0.21493 -0.07745 41 4YY 0.00000 -0.25755 0.00000 -0.21493 -0.07745 42 4ZZ 0.00000 -0.27534 0.00000 0.00000 0.48680 43 4XY -0.25630 0.00000 -0.24818 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.42365 0.00000 45 4YZ -0.37144 0.00000 -0.42365 0.00000 0.00000 46 8 B 1S 0.00000 0.08808 0.00000 0.00000 0.00360 47 2S 0.00000 0.46586 0.00000 -0.00001 -0.76310 48 2PX 0.00000 0.00000 0.00000 -0.01231 0.00000 49 2PY -0.07458 0.00000 -0.01232 0.00000 0.00000 50 2PZ 0.00000 -0.39753 0.00000 0.00000 -0.07830 51 3S 0.00000 -2.99154 0.00000 0.00000 1.62472 52 3PX 0.00000 0.00001 0.00000 -0.58494 0.00000 53 3PY 0.10784 0.00000 -0.58494 0.00000 0.00000 54 3PZ 0.00000 -0.78165 0.00000 0.00000 0.58202 55 4XX 0.00000 -0.02040 0.00000 0.25783 -0.34275 56 4YY 0.00000 -0.02040 0.00000 -0.25783 -0.34276 57 4ZZ 0.00000 -0.02513 0.00000 0.00000 0.87981 58 4XY 0.27111 0.00000 -0.29772 0.00000 0.00000 59 4XZ 0.00000 0.00001 0.00000 -0.47683 0.00000 60 4YZ 0.57203 0.00000 -0.47683 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 1.76083 1.76083 2.00534 2.08651 2.18126 1 1 H 1S 0.00000 0.05845 0.00000 0.00000 0.00000 2 2S 0.00000 -0.02609 0.00000 0.00000 0.00000 3 3PX 0.00000 0.01958 0.00000 0.00000 0.00000 4 3PY -0.02866 0.00000 0.58645 -0.00133 -0.22244 5 3PZ 0.00000 -0.08241 0.00000 0.00000 0.00000 6 2 H 1S 0.05062 -0.02923 0.00000 0.00000 -0.61615 7 2S -0.02260 0.01304 0.00000 0.00000 0.05591 8 3PX -0.02089 -0.01660 -0.50788 0.00115 0.07570 9 3PY 0.00752 -0.02089 -0.29323 0.00066 -0.35355 10 3PZ -0.07137 0.04120 0.00000 0.00000 0.02456 11 3 H 1S -0.05062 -0.02923 0.00000 0.00000 0.61615 12 2S 0.02260 0.01304 0.00000 0.00000 -0.05591 13 3PX 0.02089 -0.01660 0.50788 -0.00115 -0.07570 14 3PY 0.00752 0.02089 -0.29323 0.00066 -0.35355 15 3PZ 0.07137 0.04120 0.00000 0.00000 -0.02456 16 4 H 1S 0.00000 0.74239 0.00000 0.00000 0.00000 17 2S 0.00000 -0.16519 0.00000 0.00000 0.00000 18 3PX 0.00000 -0.20543 0.00000 0.00000 0.00000 19 3PY -0.20866 0.00000 0.00130 0.57816 -0.05523 20 3PZ 0.00000 0.05211 0.00000 0.00000 0.00000 21 5 H 1S -0.64293 -0.37119 0.00000 0.00000 0.02533 22 2S 0.14306 0.08259 0.00000 0.00000 0.10486 23 3PX 0.00140 -0.20785 0.00113 0.50070 0.01380 24 3PY -0.20624 0.00140 -0.00065 -0.28908 -0.03133 25 3PZ -0.04513 -0.02605 0.00000 0.00000 0.08026 26 6 H 1S 0.64293 -0.37119 0.00000 0.00000 -0.02533 27 2S -0.14306 0.08259 0.00000 0.00000 -0.10486 28 3PX -0.00140 -0.20785 -0.00113 -0.50070 -0.01380 29 3PY -0.20624 -0.00140 -0.00065 -0.28908 -0.03133 30 3PZ 0.04513 -0.02605 0.00000 0.00000 -0.08026 31 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.01775 0.00000 0.00000 0.00000 34 2PY 0.01775 0.00000 0.00000 0.00000 -0.24235 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PX 0.00000 -0.12673 0.00000 0.00000 0.00000 38 3PY -0.12673 0.00000 0.00000 0.00000 0.86366 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.02513 0.00000 0.00000 0.00000 41 4YY 0.00000 0.02512 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.02901 0.00000 0.00000 0.00000 -0.61784 44 4XZ 0.00000 -0.01297 0.00000 0.00000 0.00000 45 4YZ -0.01297 0.00000 0.00000 0.00000 0.38276 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 48 2PX 0.00000 0.12965 0.00000 0.00000 0.00000 49 2PY 0.12965 0.00000 0.00000 0.00000 -0.03439 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00001 0.00000 0.00000 0.00000 52 3PX 0.00000 0.39639 0.00000 0.00000 0.00000 53 3PY 0.39639 0.00000 0.00000 0.00000 -0.28450 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.64165 0.00000 0.00000 0.00000 56 4YY 0.00000 0.64165 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.74091 0.00000 0.00000 0.00000 -0.08502 59 4XZ 0.00000 -0.40489 0.00000 0.00000 0.00000 60 4YZ -0.40489 0.00000 0.00000 0.00000 -0.15748 41 42 43 44 45 V V V V V Eigenvalues -- 2.18126 2.27048 2.27048 2.29432 2.44337 1 1 H 1S -0.71146 0.06565 0.00000 -0.07929 -0.04139 2 2S 0.06456 -0.24555 0.00000 -0.14073 -0.23142 3 3PX -0.39725 -0.20676 0.00000 -0.03110 -0.01362 4 3PY 0.00000 0.00000 -0.27105 0.00000 0.00000 5 3PZ 0.02837 0.54216 0.00000 -0.28311 0.31829 6 2 H 1S 0.35573 -0.03283 0.05686 -0.07929 0.02069 7 2S -0.03228 0.12277 -0.21265 -0.14074 0.11571 8 3PX -0.26615 -0.25497 -0.02784 0.01556 -0.29774 9 3PY 0.07569 -0.02784 -0.22283 -0.02694 -0.16404 10 3PZ -0.01419 -0.27110 0.46954 -0.28309 -0.15915 11 3 H 1S 0.35573 -0.03283 -0.05686 -0.07929 0.02069 12 2S -0.03228 0.12277 0.21265 -0.14074 0.11571 13 3PX -0.26615 -0.25497 0.02784 0.01556 -0.29774 14 3PY -0.07569 0.02784 -0.22283 0.02694 0.16404 15 3PZ -0.01419 -0.27110 -0.46954 -0.28309 -0.15915 16 4 H 1S -0.02925 -0.09141 0.00000 0.07013 0.09092 17 2S -0.12109 0.29355 0.00000 -0.32830 -0.32618 18 3PX -0.02337 -0.10848 0.00000 -0.03442 0.03006 19 3PY 0.00000 0.00000 -0.11906 0.00000 0.00000 20 3PZ -0.09268 0.52455 0.00000 -0.16055 -0.44584 21 5 H 1S 0.01463 0.04571 0.07916 0.07012 -0.04546 22 2S 0.06054 -0.14679 -0.25423 -0.32828 0.16309 23 3PX -0.04726 -0.11642 0.00458 0.01722 0.35111 24 3PY 0.01380 0.00458 -0.11113 0.02981 -0.18534 25 3PZ 0.04634 -0.26228 -0.45428 -0.16053 0.22297 26 6 H 1S 0.01463 0.04571 -0.07916 0.07012 -0.04546 27 2S 0.06054 -0.14679 0.25423 -0.32828 0.16309 28 3PX -0.04726 -0.11642 -0.00458 0.01722 0.35111 29 3PY -0.01380 -0.00458 -0.11113 -0.02981 0.18534 30 3PZ 0.04634 -0.26228 0.45428 -0.16053 0.22297 31 7 N 1S 0.00000 0.00000 0.00000 0.06439 0.00000 32 2S 0.00000 0.00000 0.00000 0.27947 -0.00001 33 2PX -0.24235 -0.04813 0.00000 0.00000 0.04761 34 2PY 0.00000 0.00000 -0.04813 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.09342 0.00000 36 3S 0.00000 -0.00004 0.00000 -1.52921 0.00003 37 3PX 0.86366 0.32192 0.00000 -0.00001 0.57623 38 3PY 0.00000 0.00000 0.32193 0.00000 0.00000 39 3PZ 0.00001 0.00005 0.00000 1.59763 -0.00001 40 4XX 0.53506 -0.08474 0.00000 0.43246 -0.11867 41 4YY -0.53506 0.08477 0.00000 0.43246 0.11867 42 4ZZ -0.00001 -0.00002 0.00000 -0.74608 -0.00001 43 4XY 0.00000 0.00000 0.09786 0.00000 0.00000 44 4XZ 0.38276 -0.34091 0.00000 0.00001 -0.34053 45 4YZ 0.00000 0.00000 -0.34090 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 -0.09089 0.00000 47 2S 0.00000 0.00001 0.00000 0.24943 0.00001 48 2PX -0.03439 -0.08800 0.00000 0.00000 -0.14075 49 2PY 0.00000 0.00000 -0.08800 0.00000 0.00000 50 2PZ 0.00000 0.00002 0.00000 0.64621 -0.00001 51 3S 0.00000 0.00005 0.00000 2.00891 -0.00002 52 3PX -0.28450 0.29705 0.00000 -0.00001 -0.44344 53 3PY 0.00000 0.00000 0.29705 0.00000 0.00000 54 3PZ 0.00000 0.00002 0.00000 0.80074 -0.00003 55 4XX 0.07363 -0.00067 0.00000 -0.42763 -0.14048 56 4YY -0.07363 0.00064 0.00000 -0.42762 0.14046 57 4ZZ 0.00001 0.00002 0.00000 0.67658 0.00002 58 4XY 0.00000 0.00000 0.00076 0.00000 0.00000 59 4XZ -0.15748 0.15410 0.00000 -0.00001 -0.45331 60 4YZ 0.00000 0.00000 0.15410 0.00000 0.00000 46 47 48 49 50 V V V V V Eigenvalues -- 2.44337 2.44766 2.69187 2.69187 2.72493 1 1 H 1S 0.00000 -0.05070 0.00000 -0.00153 -0.00284 2 2S 0.00000 0.04816 0.00000 0.24743 -0.18848 3 3PX 0.00000 -0.02217 0.00000 -0.12534 0.27189 4 3PY -0.39245 0.00000 0.22361 0.00000 0.00000 5 3PZ 0.00000 0.01170 0.00000 -0.13991 -0.58596 6 2 H 1S -0.03585 -0.05071 -0.00133 0.00077 -0.00284 7 2S -0.20042 0.04814 0.21428 -0.12371 -0.18848 8 3PX -0.16404 0.01110 0.15110 0.13638 -0.13594 9 3PY -0.10832 -0.01919 -0.03810 0.15110 0.23547 10 3PZ 0.27565 0.01173 -0.12117 0.06996 -0.58596 11 3 H 1S 0.03585 -0.05071 0.00133 0.00077 -0.00284 12 2S 0.20042 0.04814 -0.21428 -0.12371 -0.18848 13 3PX 0.16404 0.01110 -0.15110 0.13638 -0.13594 14 3PY -0.10832 0.01919 -0.03810 -0.15110 -0.23547 15 3PZ -0.27565 0.01173 0.12117 0.06996 -0.58596 16 4 H 1S 0.00000 0.06261 0.00000 0.07682 -0.02202 17 2S 0.00000 -0.03227 0.00000 -0.38081 0.03564 18 3PX 0.00000 -0.19273 0.00000 -0.22963 0.03658 19 3PY 0.45811 0.00000 0.71327 0.00000 0.00000 20 3PZ 0.00000 0.56992 0.00000 0.33132 0.07863 21 5 H 1S -0.07874 0.06261 -0.06653 -0.03841 -0.02202 22 2S 0.28248 -0.03230 0.32979 0.19040 0.03564 23 3PX -0.18535 0.09634 -0.40829 0.47755 -0.01829 24 3PY 0.13708 0.16692 0.00609 -0.40829 -0.03168 25 3PZ 0.38614 0.56989 -0.28693 -0.16566 0.07863 26 6 H 1S 0.07874 0.06261 0.06653 -0.03841 -0.02202 27 2S -0.28248 -0.03230 -0.32979 0.19040 0.03564 28 3PX 0.18535 0.09634 0.40829 0.47755 -0.01829 29 3PY 0.13708 -0.16692 0.00609 0.40829 0.03168 30 3PZ -0.38614 0.56989 0.28693 -0.16566 0.07863 31 7 N 1S 0.00000 -0.01409 0.00000 0.00000 -0.02852 32 2S 0.00000 -0.05311 0.00000 0.00000 0.05437 33 2PX 0.00000 0.00000 0.00000 -0.11914 0.00000 34 2PY 0.04760 0.00000 -0.11914 0.00000 0.00000 35 2PZ 0.00000 0.03520 0.00000 0.00000 -0.01465 36 3S 0.00000 0.35780 0.00000 0.00000 0.37316 37 3PX 0.00000 -0.00003 0.00000 -0.21850 0.00000 38 3PY 0.57623 0.00000 -0.21850 0.00000 0.00000 39 3PZ 0.00000 -0.07379 0.00000 0.00000 0.69134 40 4XX 0.00000 0.05650 0.00000 0.13095 -0.38608 41 4YY 0.00000 0.05649 0.00000 -0.13095 -0.38608 42 4ZZ 0.00000 -0.26520 0.00000 0.00000 0.61818 43 4XY 0.13703 0.00000 -0.15120 0.00000 0.00000 44 4XZ 0.00000 0.00002 0.00000 0.04764 0.00000 45 4YZ -0.34053 0.00000 0.04764 0.00000 0.00000 46 8 B 1S 0.00000 0.00144 0.00000 0.00000 -0.01071 47 2S 0.00000 0.23611 0.00000 0.00000 0.23100 48 2PX 0.00000 0.00001 0.00000 -0.10089 0.00000 49 2PY -0.14075 0.00000 -0.10089 0.00000 0.00000 50 2PZ 0.00000 -0.06446 0.00000 0.00000 0.00379 51 3S 0.00000 -0.31660 0.00000 0.00000 0.18566 52 3PX 0.00000 0.00002 0.00000 -0.37541 0.00000 53 3PY -0.44344 0.00000 -0.37541 0.00000 0.00000 54 3PZ 0.00000 -0.42446 0.00000 0.00000 0.07143 55 4XX 0.00000 -0.20753 0.00000 -0.38785 -0.07647 56 4YY 0.00000 -0.20754 0.00000 0.38784 -0.07647 57 4ZZ 0.00000 0.38789 0.00000 0.00000 -0.21704 58 4XY 0.16220 0.00000 0.44784 0.00000 0.00000 59 4XZ 0.00000 0.00003 0.00000 0.43705 0.00000 60 4YZ -0.45331 0.00000 0.43705 0.00000 0.00000 51 52 53 54 55 V V V V V Eigenvalues -- 2.90672 2.90672 3.04093 3.16375 3.21927 1 1 H 1S 0.00000 -0.01466 -0.11198 -0.38375 0.00000 2 2S 0.00000 0.10361 -0.11818 -0.47540 0.00000 3 3PX 0.00000 -0.05793 0.21238 0.62967 0.00000 4 3PY 0.74305 0.00000 0.00000 0.00000 0.12661 5 3PZ 0.00000 0.43651 0.07079 0.24231 0.00000 6 2 H 1S -0.01270 0.00733 -0.11198 -0.38376 0.40811 7 2S 0.08973 -0.05180 -0.11817 -0.47540 0.27293 8 3PX 0.34683 0.54280 -0.10619 -0.31484 0.29846 9 3PY 0.14232 0.34683 0.18392 0.54532 -0.39035 10 3PZ 0.37803 -0.21826 0.07079 0.24231 -0.12185 11 3 H 1S 0.01270 0.00733 -0.11198 -0.38376 -0.40811 12 2S -0.08973 -0.05180 -0.11817 -0.47540 -0.27293 13 3PX -0.34683 0.54280 -0.10619 -0.31484 -0.29846 14 3PY 0.14232 -0.34683 -0.18392 -0.54532 -0.39035 15 3PZ -0.37803 -0.21826 0.07079 0.24231 0.12185 16 4 H 1S 0.00000 -0.02838 -0.21753 0.07974 0.00000 17 2S 0.00000 0.00052 -0.37699 0.11770 0.00000 18 3PX 0.00000 -0.09776 -0.65839 0.22764 0.00000 19 3PY -0.07909 0.00000 0.00000 0.00000 0.07218 20 3PZ 0.00000 -0.19254 -0.20066 0.04036 0.00000 21 5 H 1S 0.02458 0.01419 -0.21753 0.07974 -0.45739 22 2S -0.00045 -0.00026 -0.37699 0.11770 -0.38677 23 3PX -0.00808 -0.08376 0.32919 -0.11382 0.37679 24 3PY -0.09309 -0.00808 0.57018 -0.19714 0.72479 25 3PZ 0.16675 0.09627 -0.20066 0.04036 -0.15764 26 6 H 1S -0.02458 0.01419 -0.21753 0.07974 0.45739 27 2S 0.00045 -0.00026 -0.37699 0.11770 0.38677 28 3PX 0.00808 -0.08376 0.32919 -0.11382 -0.37679 29 3PY -0.09309 0.00808 -0.57018 0.19714 0.72479 30 3PZ -0.16675 0.09627 -0.20066 0.04036 0.15764 31 7 N 1S 0.00000 0.00000 -0.08195 -0.18221 0.00000 32 2S 0.00000 0.00000 0.29082 0.76806 0.00000 33 2PX 0.00000 0.07971 0.00000 0.00000 0.00000 34 2PY 0.07971 0.00000 0.00000 0.00000 -0.40533 35 2PZ 0.00000 0.00000 0.05414 0.37249 0.00000 36 3S 0.00000 -0.00001 0.68637 1.61366 0.00000 37 3PX 0.00000 -0.32735 0.00000 0.00000 0.00000 38 3PY -0.32736 0.00000 0.00000 0.00000 -0.53055 39 3PZ 0.00000 0.00000 0.01295 0.65039 0.00000 40 4XX 0.00000 0.63648 -0.13519 -0.01389 0.00000 41 4YY 0.00000 -0.63648 -0.13520 -0.01388 0.00000 42 4ZZ 0.00000 0.00000 -0.10843 -0.90064 0.00000 43 4XY -0.73494 0.00000 0.00000 0.00000 0.33762 44 4XZ 0.00000 -0.57701 0.00000 0.00000 0.00000 45 4YZ -0.57701 0.00000 0.00000 0.00000 -0.44217 46 8 B 1S 0.00000 0.00000 -0.10222 0.02794 0.00000 47 2S 0.00000 0.00000 0.85781 -0.44550 0.00000 48 2PX 0.00000 -0.15432 0.00000 0.00000 0.00000 49 2PY -0.15432 0.00000 0.00000 0.00000 0.81806 50 2PZ 0.00000 0.00000 -0.33300 0.24983 0.00000 51 3S 0.00000 0.00001 0.57578 0.08882 0.00000 52 3PX 0.00000 0.11837 0.00000 0.00000 0.00000 53 3PY 0.11837 0.00000 0.00000 0.00000 0.31950 54 3PZ 0.00000 0.00000 -0.14938 0.23004 0.00000 55 4XX 0.00000 0.08235 0.21244 -0.09667 0.00000 56 4YY 0.00000 -0.08235 0.21244 -0.09667 0.00000 57 4ZZ 0.00000 0.00000 -0.61190 0.48145 0.00000 58 4XY -0.09509 0.00000 0.00000 0.00000 0.78441 59 4XZ 0.00000 -0.15171 0.00000 0.00000 0.00000 60 4YZ -0.15170 0.00000 0.00000 0.00000 -0.40990 56 57 58 59 60 V V V V V Eigenvalues -- 3.21927 3.40208 3.40208 3.63682 4.11343 1 1 H 1S 0.47124 0.00000 -0.95139 0.08017 0.41624 2 2S 0.31515 0.00000 -0.59771 -0.11592 -0.23897 3 3PX -0.56267 0.00000 0.96998 -0.08862 -0.52428 4 3PY 0.00000 -0.03188 0.00000 0.00000 0.00000 5 3PZ -0.14069 0.00000 0.39646 0.05062 -0.16670 6 2 H 1S -0.23562 -0.82393 0.47570 0.08018 0.41624 7 2S -0.15758 -0.51763 0.29885 -0.11591 -0.23897 8 3PX -0.04571 -0.43382 0.21858 0.04431 0.26214 9 3PY 0.29846 0.71951 -0.43382 -0.07675 -0.45403 10 3PZ 0.07035 0.34334 -0.19823 0.05061 -0.16670 11 3 H 1S -0.23562 0.82393 0.47570 0.08018 0.41624 12 2S -0.15757 0.51763 0.29885 -0.11591 -0.23897 13 3PX -0.04571 0.43382 0.21858 0.04431 0.26214 14 3PY -0.29846 0.71951 0.43382 0.07675 0.45403 15 3PZ 0.07035 -0.34334 -0.19823 0.05061 -0.16670 16 4 H 1S 0.52815 0.00000 0.30400 0.27333 0.01550 17 2S 0.44660 0.00000 0.25277 -0.30028 0.28304 18 3PX 0.94233 0.00000 0.49921 0.24954 -0.01358 19 3PY 0.00000 0.10120 0.00000 0.00000 0.00000 20 3PZ 0.18202 0.00000 0.21245 0.06119 -0.00785 21 5 H 1S -0.26408 -0.26327 -0.15200 0.27333 0.01550 22 2S -0.22330 -0.21890 -0.12638 -0.30028 0.28304 23 3PX 0.28972 0.17234 0.20070 -0.12477 0.00679 24 3PY 0.37679 0.39971 0.17234 -0.21610 0.01176 25 3PZ -0.09101 -0.18399 -0.10623 0.06119 -0.00785 26 6 H 1S -0.26408 0.26327 -0.15200 0.27333 0.01550 27 2S -0.22330 0.21890 -0.12638 -0.30028 0.28304 28 3PX 0.28972 -0.17234 0.20070 -0.12477 0.00679 29 3PY -0.37679 0.39971 -0.17234 0.21610 -0.01176 30 3PZ -0.09101 0.18399 -0.10623 0.06119 -0.00785 31 7 N 1S 0.00000 0.00000 0.00000 -0.09114 -0.46570 32 2S 0.00000 0.00000 0.00000 0.06502 0.63518 33 2PX -0.40533 0.00000 0.71303 0.00000 0.00000 34 2PY 0.00000 0.71303 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.07319 -0.21503 36 3S 0.00000 0.00000 0.00001 0.56228 3.47891 37 3PX -0.53055 0.00000 0.95041 0.00001 0.00000 38 3PY 0.00000 0.95040 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.14896 -0.62136 40 4XX -0.29239 0.00000 0.80917 -0.36813 -1.89602 41 4YY 0.29239 0.00000 -0.80918 -0.36814 -1.89602 42 4ZZ 0.00000 0.00000 0.00000 -0.08610 -1.41082 43 4XY 0.00000 -0.93435 0.00000 0.00000 0.00000 44 4XZ -0.44217 0.00000 0.70548 0.00000 0.00000 45 4YZ 0.00000 0.70548 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 -0.47238 0.10002 47 2S 0.00001 0.00000 -0.00002 3.87366 -0.62746 48 2PX 0.81806 0.00000 0.41913 0.00000 0.00000 49 2PY 0.00000 0.41913 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00305 -0.11829 51 3S 0.00000 0.00000 -0.00001 1.11447 -1.69073 52 3PX 0.31951 0.00000 0.10113 0.00000 0.00000 53 3PY 0.00000 0.10113 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.04323 -0.44259 55 4XX -0.67932 0.00000 -0.44099 -2.28469 0.39198 56 4YY 0.67931 0.00000 0.44101 -2.28469 0.39198 57 4ZZ -0.00001 0.00000 0.00001 -2.04080 0.46010 58 4XY 0.00000 0.50922 0.00000 0.00000 0.00000 59 4XZ -0.40990 0.00000 -0.18831 0.00000 0.00000 60 4YZ 0.00000 -0.18831 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.20934 2 2S 0.10668 0.06748 3 3PX -0.01143 -0.00425 0.00095 4 3PY 0.00000 0.00000 0.00000 0.00030 5 3PZ -0.00285 -0.00008 0.00015 0.00000 0.00048 6 2 H 1S -0.02912 -0.03427 -0.00352 0.00598 0.00208 7 2S -0.03427 -0.01879 0.00031 0.00347 0.00249 8 3PX 0.00694 0.00285 -0.00052 0.00023 -0.00010 9 3PY -0.00006 0.00201 0.00049 -0.00010 -0.00008 10 3PZ 0.00208 0.00249 -0.00002 -0.00013 0.00034 11 3 H 1S -0.02912 -0.03427 -0.00352 -0.00598 0.00208 12 2S -0.03427 -0.01879 0.00031 -0.00347 0.00249 13 3PX 0.00694 0.00285 -0.00052 -0.00023 -0.00010 14 3PY 0.00006 -0.00201 -0.00049 -0.00010 0.00008 15 3PZ 0.00208 0.00249 -0.00002 0.00013 0.00034 16 4 H 1S 0.02517 0.04203 -0.00009 0.00000 0.00250 17 2S 0.03576 0.05150 -0.00056 0.00000 0.00328 18 3PX 0.00039 0.00093 0.00000 0.00000 0.00002 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00012 0.00025 0.00001 0.00000 -0.00004 21 5 H 1S -0.01225 -0.00543 0.00024 -0.00039 0.00026 22 2S -0.01154 -0.00601 -0.00006 -0.00054 0.00074 23 3PX 0.00001 -0.00034 -0.00001 0.00000 -0.00001 24 3PY 0.00040 0.00024 0.00000 0.00001 0.00004 25 3PZ -0.00038 -0.00051 0.00001 0.00000 -0.00009 26 6 H 1S -0.01225 -0.00543 0.00024 0.00039 0.00026 27 2S -0.01154 -0.00601 -0.00006 0.00054 0.00074 28 3PX 0.00001 -0.00034 -0.00001 0.00000 -0.00001 29 3PY -0.00040 -0.00024 0.00000 0.00001 -0.00004 30 3PZ -0.00038 -0.00051 0.00001 0.00000 -0.00009 31 7 N 1S -0.05041 0.00129 0.00727 0.00000 0.00344 32 2S 0.10509 -0.00623 -0.01477 0.00000 -0.00735 33 2PX 0.28073 0.16303 -0.00941 0.00000 -0.00615 34 2PY 0.00000 0.00000 0.00000 0.01230 0.00000 35 2PZ 0.10059 0.07387 -0.00939 0.00000 0.01330 36 3S 0.09446 -0.02111 -0.01406 0.00000 -0.01002 37 3PX 0.14179 0.08150 -0.00478 0.00000 -0.00321 38 3PY 0.00000 0.00000 0.00000 0.00624 0.00000 39 3PZ 0.05938 0.04811 -0.00529 0.00000 0.00892 40 4XX 0.00527 0.00446 0.00006 0.00000 -0.00003 41 4YY -0.00982 -0.00477 0.00055 0.00000 0.00025 42 4ZZ -0.00168 0.00092 0.00026 0.00000 0.00025 43 4XY 0.00000 0.00000 0.00000 -0.00037 0.00000 44 4XZ 0.01277 0.00823 -0.00040 0.00000 -0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00053 0.00000 46 8 B 1S 0.00607 0.00087 -0.00067 0.00000 0.00056 47 2S -0.00794 0.00525 0.00059 0.00000 -0.00112 48 2PX -0.02363 -0.03752 -0.00007 0.00000 -0.00231 49 2PY 0.00000 0.00000 0.00000 -0.00014 0.00000 50 2PZ -0.01761 -0.03263 0.00075 0.00000 -0.00633 51 3S -0.01425 0.00648 0.00180 0.00000 0.00049 52 3PX -0.02180 -0.02245 0.00038 0.00000 -0.00069 53 3PY 0.00000 0.00000 0.00000 -0.00059 0.00000 54 3PZ -0.00838 -0.00719 0.00079 0.00000 -0.00111 55 4XX 0.00327 0.00495 -0.00004 0.00000 0.00055 56 4YY -0.00143 -0.00042 0.00002 0.00000 0.00034 57 4ZZ -0.00025 -0.00425 -0.00018 0.00000 -0.00094 58 4XY 0.00000 0.00000 0.00000 -0.00006 0.00000 59 4XZ 0.00478 0.00308 -0.00015 0.00000 -0.00007 60 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 6 7 8 9 10 6 2 H 1S 0.20934 7 2S 0.10668 0.06748 8 3PX 0.00571 0.00213 0.00046 9 3PY -0.00990 -0.00368 -0.00028 0.00079 10 3PZ -0.00285 -0.00008 -0.00008 0.00013 0.00048 11 3 H 1S -0.02912 -0.03427 -0.00341 -0.00604 0.00208 12 2S -0.03427 -0.01879 -0.00316 -0.00146 0.00249 13 3PX -0.00341 -0.00316 0.00011 -0.00013 0.00012 14 3PY 0.00604 0.00146 0.00013 -0.00073 -0.00005 15 3PZ 0.00208 0.00249 0.00012 0.00005 0.00034 16 4 H 1S -0.01225 -0.00543 0.00021 0.00040 0.00026 17 2S -0.01154 -0.00601 0.00050 0.00022 0.00074 18 3PX -0.00035 -0.00004 0.00000 0.00001 -0.00003 19 3PY -0.00019 -0.00041 0.00000 0.00000 -0.00003 20 3PZ -0.00038 -0.00051 0.00000 0.00001 -0.00009 21 5 H 1S -0.01225 -0.00543 -0.00045 0.00002 0.00026 22 2S -0.01154 -0.00601 -0.00044 -0.00032 0.00074 23 3PX 0.00034 0.00037 0.00000 0.00000 0.00004 24 3PY 0.00021 -0.00017 0.00001 0.00000 0.00001 25 3PZ -0.00038 -0.00051 -0.00001 0.00001 -0.00009 26 6 H 1S 0.02517 0.04203 0.00004 -0.00007 0.00250 27 2S 0.03576 0.05150 0.00028 -0.00049 0.00328 28 3PX -0.00020 -0.00046 0.00000 0.00000 -0.00001 29 3PY 0.00034 0.00080 0.00000 0.00000 0.00001 30 3PZ 0.00012 0.00025 0.00000 0.00001 -0.00004 31 7 N 1S -0.05041 0.00129 -0.00363 0.00630 0.00344 32 2S 0.10509 -0.00623 0.00739 -0.01279 -0.00735 33 2PX -0.14037 -0.08151 0.00687 0.00940 0.00308 34 2PY 0.24312 0.14118 0.00940 -0.00398 -0.00533 35 2PZ 0.10059 0.07387 0.00469 -0.00813 0.01330 36 3S 0.09446 -0.02111 0.00703 -0.01218 -0.01002 37 3PX -0.07090 -0.04075 0.00349 0.00477 0.00160 38 3PY 0.12280 0.07058 0.00477 -0.00203 -0.00278 39 3PZ 0.05938 0.04811 0.00265 -0.00458 0.00892 40 4XX -0.00605 -0.00246 0.00003 0.00051 0.00018 41 4YY 0.00149 0.00215 -0.00033 0.00002 0.00004 42 4ZZ -0.00168 0.00092 -0.00013 0.00023 0.00025 43 4XY -0.00754 -0.00461 -0.00028 0.00012 0.00014 44 4XZ -0.00639 -0.00412 0.00030 0.00040 0.00009 45 4YZ 0.01106 0.00713 0.00040 -0.00017 -0.00016 46 8 B 1S 0.00607 0.00087 0.00033 -0.00058 0.00056 47 2S -0.00794 0.00525 -0.00029 0.00051 -0.00112 48 2PX 0.01181 0.01876 -0.00012 -0.00003 0.00115 49 2PY -0.02046 -0.03249 -0.00003 -0.00008 -0.00200 50 2PZ -0.01761 -0.03263 -0.00038 0.00065 -0.00633 51 3S -0.01425 0.00648 -0.00090 0.00156 0.00049 52 3PX 0.01090 0.01123 -0.00034 -0.00042 0.00034 53 3PY -0.01888 -0.01944 -0.00042 0.00014 -0.00059 54 3PZ -0.00838 -0.00719 -0.00040 0.00069 -0.00111 55 4XX -0.00026 0.00093 0.00004 0.00003 0.00039 56 4YY 0.00209 0.00361 -0.00003 -0.00005 0.00050 57 4ZZ -0.00025 -0.00425 0.00009 -0.00016 -0.00094 58 4XY -0.00235 -0.00268 -0.00004 0.00001 -0.00011 59 4XZ -0.00239 -0.00154 0.00011 0.00015 0.00003 60 4YZ 0.00414 0.00267 0.00015 -0.00006 -0.00006 11 12 13 14 15 11 3 H 1S 0.20934 12 2S 0.10668 0.06748 13 3PX 0.00571 0.00213 0.00046 14 3PY 0.00990 0.00368 0.00028 0.00079 15 3PZ -0.00285 -0.00008 -0.00008 -0.00013 0.00048 16 4 H 1S -0.01225 -0.00543 0.00021 -0.00040 0.00026 17 2S -0.01154 -0.00601 0.00050 -0.00022 0.00074 18 3PX -0.00035 -0.00004 0.00000 -0.00001 -0.00003 19 3PY 0.00019 0.00041 0.00000 0.00000 0.00003 20 3PZ -0.00038 -0.00051 0.00000 -0.00001 -0.00009 21 5 H 1S 0.02517 0.04203 0.00004 0.00007 0.00250 22 2S 0.03576 0.05150 0.00028 0.00049 0.00328 23 3PX -0.00020 -0.00046 0.00000 0.00000 -0.00001 24 3PY -0.00034 -0.00080 0.00000 0.00000 -0.00001 25 3PZ 0.00012 0.00025 0.00000 -0.00001 -0.00004 26 6 H 1S -0.01225 -0.00543 -0.00045 -0.00002 0.00026 27 2S -0.01154 -0.00601 -0.00044 0.00032 0.00074 28 3PX 0.00034 0.00037 0.00000 0.00000 0.00004 29 3PY -0.00021 0.00017 -0.00001 0.00000 -0.00001 30 3PZ -0.00038 -0.00051 -0.00001 -0.00001 -0.00009 31 7 N 1S -0.05041 0.00129 -0.00363 -0.00630 0.00344 32 2S 0.10509 -0.00623 0.00739 0.01279 -0.00735 33 2PX -0.14037 -0.08151 0.00687 -0.00940 0.00308 34 2PY -0.24312 -0.14118 -0.00940 -0.00398 0.00533 35 2PZ 0.10059 0.07387 0.00469 0.00813 0.01330 36 3S 0.09446 -0.02111 0.00703 0.01218 -0.01002 37 3PX -0.07090 -0.04075 0.00349 -0.00477 0.00160 38 3PY -0.12280 -0.07058 -0.00477 -0.00203 0.00278 39 3PZ 0.05938 0.04811 0.00265 0.00458 0.00892 40 4XX -0.00605 -0.00246 0.00003 -0.00051 0.00018 41 4YY 0.00149 0.00215 -0.00033 -0.00002 0.00004 42 4ZZ -0.00168 0.00092 -0.00013 -0.00023 0.00025 43 4XY 0.00754 0.00461 0.00028 0.00012 -0.00014 44 4XZ -0.00639 -0.00412 0.00030 -0.00040 0.00009 45 4YZ -0.01106 -0.00713 -0.00040 -0.00017 0.00016 46 8 B 1S 0.00607 0.00087 0.00033 0.00058 0.00056 47 2S -0.00794 0.00525 -0.00029 -0.00051 -0.00112 48 2PX 0.01181 0.01876 -0.00012 0.00003 0.00115 49 2PY 0.02046 0.03249 0.00003 -0.00008 0.00200 50 2PZ -0.01761 -0.03263 -0.00038 -0.00065 -0.00633 51 3S -0.01425 0.00648 -0.00090 -0.00156 0.00049 52 3PX 0.01090 0.01123 -0.00034 0.00042 0.00034 53 3PY 0.01888 0.01944 0.00042 0.00014 0.00059 54 3PZ -0.00838 -0.00719 -0.00040 -0.00069 -0.00111 55 4XX -0.00026 0.00093 0.00004 -0.00003 0.00039 56 4YY 0.00209 0.00361 -0.00003 0.00005 0.00050 57 4ZZ -0.00025 -0.00425 0.00009 0.00016 -0.00094 58 4XY 0.00235 0.00268 0.00004 0.00001 0.00011 59 4XZ -0.00239 -0.00154 0.00011 -0.00015 0.00003 60 4YZ -0.00414 -0.00267 -0.00015 -0.00006 0.00006 16 17 18 19 20 16 4 H 1S 0.20656 17 2S 0.22934 0.25781 18 3PX 0.00619 0.00647 0.00025 19 3PY 0.00000 0.00000 0.00000 0.00006 20 3PZ 0.00314 0.00344 0.00009 0.00000 0.00007 21 5 H 1S -0.01645 -0.03128 0.00160 0.00259 -0.00093 22 2S -0.03128 -0.04682 0.00111 0.00302 -0.00131 23 3PX -0.00304 -0.00317 -0.00012 -0.00005 -0.00005 24 3PY -0.00009 0.00055 -0.00010 -0.00003 0.00002 25 3PZ -0.00093 -0.00131 0.00001 0.00005 -0.00001 26 6 H 1S -0.01645 -0.03128 0.00160 -0.00259 -0.00093 27 2S -0.03128 -0.04682 0.00111 -0.00302 -0.00131 28 3PX -0.00304 -0.00317 -0.00012 0.00005 -0.00005 29 3PY 0.00009 -0.00055 0.00010 -0.00003 -0.00002 30 3PZ -0.00093 -0.00131 0.00001 -0.00005 -0.00001 31 7 N 1S 0.00816 0.00975 -0.00010 0.00000 -0.00053 32 2S -0.02125 -0.02469 0.00008 0.00000 0.00102 33 2PX 0.01911 0.02658 0.00036 0.00000 0.00012 34 2PY 0.00000 0.00000 0.00000 0.00012 0.00000 35 2PZ 0.02694 0.05309 -0.00100 0.00000 -0.00270 36 3S -0.04546 -0.05224 -0.00080 0.00000 0.00134 37 3PX 0.00245 0.00503 0.00004 0.00000 -0.00007 38 3PY 0.00000 0.00000 0.00000 0.00021 0.00000 39 3PZ 0.02121 0.03798 -0.00049 0.00000 -0.00176 40 4XX 0.00199 0.00258 0.00000 0.00000 0.00002 41 4YY -0.00303 -0.00350 -0.00010 0.00000 -0.00006 42 4ZZ 0.00336 0.00341 0.00015 0.00000 -0.00001 43 4XY 0.00000 0.00000 0.00000 0.00004 0.00000 44 4XZ 0.00784 0.00934 0.00016 0.00000 0.00013 45 4YZ 0.00000 0.00000 0.00000 -0.00014 0.00000 46 8 B 1S -0.06007 -0.04277 -0.00298 0.00000 -0.00068 47 2S 0.09408 0.08609 0.00564 0.00000 0.00129 48 2PX -0.20553 -0.24002 -0.00423 0.00000 -0.00376 49 2PY 0.00000 0.00000 0.00000 0.00415 0.00000 50 2PZ -0.04894 -0.05693 -0.00162 0.00000 0.00082 51 3S 0.06892 0.06380 0.00386 0.00000 0.00068 52 3PX -0.08538 -0.09990 -0.00176 0.00000 -0.00155 53 3PY 0.00000 0.00000 0.00000 0.00170 0.00000 54 3PZ -0.01133 -0.01290 -0.00044 0.00000 0.00013 55 4XX 0.01564 0.01796 0.00039 0.00000 0.00016 56 4YY -0.00725 -0.00881 -0.00008 0.00000 -0.00026 57 4ZZ -0.00640 -0.00760 -0.00020 0.00000 0.00012 58 4XY 0.00000 0.00000 0.00000 0.00026 0.00000 59 4XZ 0.00294 0.00350 0.00006 0.00000 0.00005 60 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 21 22 23 24 25 21 5 H 1S 0.20656 22 2S 0.22934 0.25781 23 3PX -0.00310 -0.00323 0.00011 24 3PY -0.00536 -0.00560 0.00008 0.00020 25 3PZ 0.00314 0.00344 -0.00005 -0.00008 0.00007 26 6 H 1S -0.01645 -0.03128 0.00144 -0.00268 -0.00093 27 2S -0.03128 -0.04682 0.00206 -0.00247 -0.00131 28 3PX 0.00144 0.00206 0.00001 0.00003 0.00004 29 3PY 0.00268 0.00247 -0.00003 -0.00017 0.00003 30 3PZ -0.00093 -0.00131 0.00004 -0.00003 -0.00001 31 7 N 1S 0.00816 0.00975 0.00005 0.00009 -0.00053 32 2S -0.02125 -0.02469 -0.00004 -0.00007 0.00102 33 2PX -0.00955 -0.01329 0.00018 0.00011 -0.00006 34 2PY -0.01655 -0.02302 0.00011 0.00030 -0.00011 35 2PZ 0.02694 0.05309 0.00050 0.00087 -0.00270 36 3S -0.04546 -0.05224 0.00040 0.00069 0.00134 37 3PX -0.00122 -0.00252 0.00016 -0.00007 0.00003 38 3PY -0.00212 -0.00436 -0.00007 0.00008 0.00006 39 3PZ 0.02121 0.03798 0.00024 0.00042 -0.00176 40 4XX -0.00177 -0.00198 0.00001 0.00008 -0.00004 41 4YY 0.00074 0.00106 0.00004 0.00000 0.00000 42 4ZZ 0.00336 0.00341 -0.00007 -0.00013 -0.00001 43 4XY 0.00251 0.00304 -0.00004 -0.00003 0.00004 44 4XZ -0.00392 -0.00467 -0.00006 0.00013 -0.00007 45 4YZ -0.00679 -0.00809 0.00013 0.00009 -0.00012 46 8 B 1S -0.06007 -0.04277 0.00149 0.00258 -0.00068 47 2S 0.09408 0.08609 -0.00282 -0.00489 0.00129 48 2PX 0.10276 0.12001 0.00205 -0.00363 0.00188 49 2PY 0.17799 0.20786 -0.00363 -0.00214 0.00326 50 2PZ -0.04894 -0.05693 0.00081 0.00140 0.00082 51 3S 0.06892 0.06380 -0.00193 -0.00334 0.00068 52 3PX 0.04269 0.04995 0.00084 -0.00150 0.00078 53 3PY 0.07394 0.08651 -0.00150 -0.00089 0.00134 54 3PZ -0.01133 -0.01290 0.00022 0.00038 0.00013 55 4XX -0.00153 -0.00212 -0.00019 0.00007 -0.00015 56 4YY 0.00992 0.01127 0.00004 -0.00033 0.00006 57 4ZZ -0.00640 -0.00760 0.00010 0.00017 0.00012 58 4XY 0.01145 0.01339 -0.00023 -0.00014 0.00021 59 4XZ -0.00147 -0.00175 -0.00002 0.00005 -0.00003 60 4YZ -0.00255 -0.00303 0.00005 0.00003 -0.00004 26 27 28 29 30 26 6 H 1S 0.20656 27 2S 0.22934 0.25781 28 3PX -0.00310 -0.00323 0.00011 29 3PY 0.00536 0.00560 -0.00008 0.00020 30 3PZ 0.00314 0.00344 -0.00005 0.00008 0.00007 31 7 N 1S 0.00816 0.00975 0.00005 -0.00009 -0.00053 32 2S -0.02125 -0.02469 -0.00004 0.00007 0.00102 33 2PX -0.00955 -0.01329 0.00018 -0.00011 -0.00006 34 2PY 0.01655 0.02302 -0.00011 0.00030 0.00011 35 2PZ 0.02694 0.05309 0.00050 -0.00087 -0.00270 36 3S -0.04546 -0.05224 0.00040 -0.00069 0.00134 37 3PX -0.00122 -0.00252 0.00016 0.00007 0.00003 38 3PY 0.00212 0.00436 0.00007 0.00008 -0.00006 39 3PZ 0.02121 0.03798 0.00024 -0.00042 -0.00176 40 4XX -0.00177 -0.00198 0.00001 -0.00008 -0.00004 41 4YY 0.00074 0.00106 0.00004 0.00000 0.00000 42 4ZZ 0.00336 0.00341 -0.00007 0.00013 -0.00001 43 4XY -0.00251 -0.00304 0.00004 -0.00003 -0.00004 44 4XZ -0.00392 -0.00467 -0.00006 -0.00013 -0.00007 45 4YZ 0.00679 0.00809 -0.00013 0.00009 0.00012 46 8 B 1S -0.06007 -0.04277 0.00149 -0.00258 -0.00068 47 2S 0.09408 0.08609 -0.00282 0.00489 0.00129 48 2PX 0.10276 0.12001 0.00205 0.00363 0.00188 49 2PY -0.17799 -0.20786 0.00363 -0.00214 -0.00326 50 2PZ -0.04894 -0.05693 0.00081 -0.00140 0.00082 51 3S 0.06892 0.06380 -0.00193 0.00334 0.00068 52 3PX 0.04269 0.04995 0.00084 0.00150 0.00078 53 3PY -0.07394 -0.08651 0.00150 -0.00089 -0.00134 54 3PZ -0.01133 -0.01290 0.00022 -0.00038 0.00013 55 4XX -0.00153 -0.00212 -0.00019 -0.00007 -0.00015 56 4YY 0.00992 0.01127 0.00004 0.00033 0.00006 57 4ZZ -0.00640 -0.00760 0.00010 -0.00017 0.00012 58 4XY -0.01145 -0.01339 0.00023 -0.00014 -0.00021 59 4XZ -0.00147 -0.00175 -0.00002 -0.00005 -0.00003 60 4YZ 0.00255 0.00303 -0.00005 0.00003 0.00004 31 32 33 34 35 31 7 N 1S 2.05992 32 2S -0.11911 0.39924 33 2PX 0.00000 0.00000 0.50005 34 2PY 0.00000 0.00000 0.00000 0.50005 35 2PZ 0.02367 -0.05714 0.00000 0.00000 0.60307 36 3S -0.19355 0.43053 0.00000 0.00000 -0.15995 37 3PX 0.00000 0.00000 0.25381 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.25381 0.00000 39 3PZ 0.02284 -0.05676 0.00000 0.00000 0.39023 40 4XX -0.01283 -0.00810 0.01310 0.00000 -0.00028 41 4YY -0.01283 -0.00810 -0.01310 0.00000 -0.00028 42 4ZZ -0.01262 -0.00968 0.00000 0.00000 0.00475 43 4XY 0.00000 0.00000 0.00000 -0.01512 0.00000 44 4XZ 0.00000 0.00000 0.02155 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.02155 0.00000 46 8 B 1S 0.00526 -0.00829 0.00000 0.00000 0.05006 47 2S -0.00542 0.00518 0.00000 0.00000 -0.05934 48 2PX 0.00000 0.00000 -0.00693 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00693 0.00000 50 2PZ -0.04209 0.09602 0.00000 0.00000 -0.23111 51 3S 0.01689 -0.04286 0.00000 0.00000 -0.01625 52 3PX 0.00000 0.00000 -0.02437 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.02437 0.00000 54 3PZ -0.00201 0.00473 0.00000 0.00000 -0.04919 55 4XX 0.00326 -0.00736 0.00224 0.00000 0.01545 56 4YY 0.00326 -0.00736 -0.00224 0.00000 0.01545 57 4ZZ -0.00803 0.01969 0.00000 0.00000 -0.03036 58 4XY 0.00000 0.00000 0.00000 -0.00258 0.00000 59 4XZ 0.00000 0.00000 0.00807 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00807 0.00000 36 37 38 39 40 36 3S 0.48871 37 3PX 0.00000 0.12918 38 3PY 0.00000 0.00000 0.12918 39 3PZ -0.12537 0.00000 0.00000 0.25366 40 4XX -0.00773 0.00655 0.00000 0.00017 0.00067 41 4YY -0.00773 -0.00655 0.00000 0.00017 -0.00007 42 4ZZ -0.01141 0.00000 0.00000 0.00367 0.00026 43 4XY 0.00000 0.00000 -0.00756 0.00000 0.00000 44 4XZ 0.00000 0.01059 0.00000 0.00000 0.00066 45 4YZ 0.00000 0.00000 0.01059 0.00000 0.00000 46 8 B 1S 0.00637 0.00000 0.00000 0.02561 0.00061 47 2S -0.01662 0.00000 0.00000 -0.03368 -0.00149 48 2PX 0.00000 0.00654 0.00000 0.00000 -0.00297 49 2PY 0.00000 0.00000 0.00654 0.00000 0.00000 50 2PZ 0.15148 0.00000 0.00000 -0.15507 -0.00079 51 3S -0.06518 0.00000 0.00000 -0.00475 -0.00016 52 3PX 0.00000 -0.00823 0.00000 0.00000 -0.00179 53 3PY 0.00000 0.00000 -0.00823 0.00000 0.00000 54 3PZ 0.01615 0.00000 0.00000 -0.03229 0.00017 55 4XX -0.01145 0.00058 0.00000 0.01049 0.00027 56 4YY -0.01145 -0.00058 0.00000 0.01049 -0.00015 57 4ZZ 0.02723 0.00000 0.00000 -0.02068 -0.00025 58 4XY 0.00000 0.00000 -0.00067 0.00000 0.00000 59 4XZ 0.00000 0.00397 0.00000 0.00000 0.00025 60 4YZ 0.00000 0.00000 0.00397 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00067 42 4ZZ 0.00026 0.00051 43 4XY 0.00000 0.00000 0.00049 44 4XZ -0.00066 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 -0.00076 0.00000 0.00126 46 8 B 1S 0.00061 -0.00368 0.00000 0.00000 0.00000 47 2S -0.00149 0.00422 0.00000 0.00000 0.00000 48 2PX 0.00297 0.00000 0.00000 -0.01003 0.00000 49 2PY 0.00000 0.00000 0.00343 0.00000 -0.01003 50 2PZ -0.00079 -0.00518 0.00000 0.00000 0.00000 51 3S -0.00016 0.00420 0.00000 0.00000 0.00000 52 3PX 0.00179 0.00000 0.00000 -0.00505 0.00000 53 3PY 0.00000 0.00000 0.00206 0.00000 -0.00505 54 3PZ 0.00017 -0.00083 0.00000 0.00000 0.00000 55 4XX -0.00015 0.00042 0.00000 0.00064 0.00000 56 4YY 0.00027 0.00042 0.00000 -0.00064 0.00000 57 4ZZ -0.00025 -0.00082 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00028 0.00000 -0.00073 59 4XZ -0.00025 0.00000 0.00000 0.00047 0.00000 60 4YZ 0.00000 0.00000 -0.00029 0.00000 0.00047 46 47 48 49 50 46 8 B 1S 2.04323 47 2S 0.00079 0.18011 48 2PX 0.00000 0.00000 0.28488 49 2PY 0.00000 0.00000 0.00000 0.28488 50 2PZ 0.02177 -0.03802 0.00000 0.00000 0.12465 51 3S -0.12661 0.11582 0.00000 0.00000 -0.04469 52 3PX 0.00000 0.00000 0.11751 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.11751 0.00000 54 3PZ 0.00332 -0.01115 0.00000 0.00000 0.02460 55 4XX -0.02049 0.00302 -0.01580 0.00000 -0.00908 56 4YY -0.02049 0.00302 0.01580 0.00000 -0.00908 57 4ZZ -0.01632 -0.00546 0.00000 0.00000 0.01746 58 4XY 0.00000 0.00000 0.00000 0.01824 0.00000 59 4XZ 0.00000 0.00000 -0.00376 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00376 0.00000 51 52 53 54 55 51 3S 0.08847 52 3PX 0.00000 0.04940 53 3PY 0.00000 0.00000 0.04940 54 3PZ -0.00966 0.00000 0.00000 0.00551 55 4XX 0.00462 -0.00660 0.00000 -0.00176 0.00172 56 4YY 0.00462 0.00660 0.00000 -0.00176 -0.00004 57 4ZZ -0.00576 0.00000 0.00000 0.00320 -0.00111 58 4XY 0.00000 0.00000 0.00762 0.00000 0.00000 59 4XZ 0.00000 -0.00190 0.00000 0.00000 0.00024 60 4YZ 0.00000 0.00000 -0.00190 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00172 57 4ZZ -0.00111 0.00274 58 4XY 0.00000 0.00000 0.00118 59 4XZ -0.00024 0.00000 0.00000 0.00018 60 4YZ 0.00000 0.00000 -0.00028 0.00000 0.00018 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.20934 2 2S 0.07022 0.06748 3 3PX 0.00000 0.00000 0.00095 4 3PY 0.00000 0.00000 0.00000 0.00030 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 6 2 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 7 2S -0.00633 -0.00861 -0.00003 0.00020 0.00000 8 3PX 0.00022 0.00029 0.00002 0.00001 0.00000 9 3PY 0.00000 -0.00012 0.00001 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 12 2S -0.00633 -0.00861 -0.00003 0.00020 0.00000 13 3PX 0.00022 0.00029 0.00002 0.00001 0.00000 14 3PY 0.00000 -0.00012 0.00001 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00026 0.00000 0.00000 0.00000 17 2S 0.00022 0.00292 0.00000 0.00000 -0.00001 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 22 2S -0.00034 -0.00089 0.00000 -0.00001 -0.00002 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 27 2S -0.00034 -0.00089 0.00000 -0.00001 -0.00002 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 31 7 N 1S -0.00171 0.00010 -0.00035 0.00000 -0.00006 32 2S 0.02710 -0.00263 0.00441 0.00000 0.00084 33 2PX 0.08489 0.02965 0.00296 0.00000 0.00109 34 2PY 0.00000 0.00000 0.00000 0.00181 0.00000 35 2PZ 0.01170 0.00517 0.00167 0.00000 0.00105 36 3S 0.03828 -0.01482 0.00280 0.00000 0.00077 37 3PX 0.07323 0.04091 0.00017 0.00000 0.00034 38 3PY 0.00000 0.00000 0.00000 0.00150 0.00000 39 3PZ 0.01179 0.00929 0.00056 0.00000 0.00178 40 4XX 0.00244 0.00198 -0.00002 0.00000 0.00001 41 4YY -0.00141 -0.00180 -0.00008 0.00000 -0.00001 42 4ZZ -0.00032 0.00036 -0.00006 0.00000 0.00001 43 4XY 0.00000 0.00000 0.00000 -0.00012 0.00000 44 4XZ 0.00273 0.00036 0.00010 0.00000 -0.00003 45 4YZ 0.00000 0.00000 0.00000 0.00007 0.00000 46 8 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00011 0.00067 0.00000 0.00000 0.00002 48 2PX -0.00031 -0.00246 0.00000 0.00000 0.00003 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ -0.00050 -0.00458 -0.00001 0.00000 0.00017 51 3S -0.00121 0.00179 -0.00004 0.00000 -0.00003 52 3PX -0.00199 -0.00443 0.00000 0.00000 0.00004 53 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 54 3PZ -0.00164 -0.00304 -0.00005 0.00000 0.00010 55 4XX 0.00002 0.00041 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00007 0.00017 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 2 H 1S 0.20934 7 2S 0.07022 0.06748 8 3PX 0.00000 0.00000 0.00046 9 3PY 0.00000 0.00000 0.00000 0.00079 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 11 3 H 1S -0.00092 -0.00633 0.00000 0.00023 0.00000 12 2S -0.00633 -0.00861 0.00000 0.00017 0.00000 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00023 0.00017 0.00000 0.00003 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 17 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 22 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00026 0.00000 0.00000 0.00000 27 2S 0.00022 0.00292 0.00000 0.00000 -0.00001 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S -0.00171 0.00010 -0.00009 -0.00026 -0.00006 32 2S 0.02710 -0.00263 0.00110 0.00331 0.00084 33 2PX 0.02122 0.00741 0.00022 0.00188 0.00027 34 2PY 0.06367 0.02224 0.00188 0.00079 0.00082 35 2PZ 0.01170 0.00517 0.00042 0.00125 0.00105 36 3S 0.03828 -0.01482 0.00070 0.00210 0.00077 37 3PX 0.01831 0.01023 0.00060 0.00057 0.00009 38 3PY 0.05492 0.03068 0.00057 -0.00007 0.00026 39 3PZ 0.01179 0.00929 0.00014 0.00042 0.00178 40 4XX -0.00135 -0.00097 0.00000 -0.00012 -0.00002 41 4YY 0.00057 0.00092 -0.00009 0.00000 -0.00001 42 4ZZ -0.00032 0.00036 -0.00001 -0.00004 0.00001 43 4XY 0.00182 0.00023 -0.00002 0.00002 0.00002 44 4XZ 0.00068 0.00009 0.00001 0.00006 -0.00001 45 4YZ 0.00205 0.00027 0.00006 0.00003 -0.00002 46 8 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00011 0.00067 0.00000 0.00000 0.00002 48 2PX -0.00008 -0.00061 0.00000 0.00000 0.00001 49 2PY -0.00023 -0.00184 0.00000 0.00000 0.00003 50 2PZ -0.00050 -0.00458 0.00000 -0.00001 0.00017 51 3S -0.00121 0.00179 -0.00001 -0.00003 -0.00003 52 3PX -0.00050 -0.00111 -0.00001 0.00000 0.00001 53 3PY -0.00150 -0.00332 0.00000 0.00000 0.00003 54 3PZ -0.00164 -0.00304 -0.00001 -0.00003 0.00010 55 4XX 0.00000 0.00007 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00029 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 58 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00002 0.00004 0.00000 0.00000 0.00000 60 4YZ 0.00005 0.00013 0.00000 0.00000 0.00000 11 12 13 14 15 11 3 H 1S 0.20934 12 2S 0.07022 0.06748 13 3PX 0.00000 0.00000 0.00046 14 3PY 0.00000 0.00000 0.00000 0.00079 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 16 4 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 17 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00026 0.00000 0.00000 0.00000 22 2S 0.00022 0.00292 0.00000 0.00000 -0.00001 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 27 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 31 7 N 1S -0.00171 0.00010 -0.00009 -0.00026 -0.00006 32 2S 0.02710 -0.00263 0.00110 0.00331 0.00084 33 2PX 0.02122 0.00741 0.00022 0.00188 0.00027 34 2PY 0.06367 0.02224 0.00188 0.00079 0.00082 35 2PZ 0.01170 0.00517 0.00042 0.00125 0.00105 36 3S 0.03828 -0.01482 0.00070 0.00210 0.00077 37 3PX 0.01831 0.01023 0.00060 0.00057 0.00009 38 3PY 0.05492 0.03068 0.00057 -0.00007 0.00026 39 3PZ 0.01179 0.00929 0.00014 0.00042 0.00178 40 4XX -0.00135 -0.00097 0.00000 -0.00012 -0.00002 41 4YY 0.00057 0.00092 -0.00009 0.00000 -0.00001 42 4ZZ -0.00032 0.00036 -0.00001 -0.00004 0.00001 43 4XY 0.00182 0.00023 -0.00002 0.00002 0.00002 44 4XZ 0.00068 0.00009 0.00001 0.00006 -0.00001 45 4YZ 0.00205 0.00027 0.00006 0.00003 -0.00002 46 8 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00011 0.00067 0.00000 0.00000 0.00002 48 2PX -0.00008 -0.00061 0.00000 0.00000 0.00001 49 2PY -0.00023 -0.00184 0.00000 0.00000 0.00003 50 2PZ -0.00050 -0.00458 0.00000 -0.00001 0.00017 51 3S -0.00121 0.00179 -0.00001 -0.00003 -0.00003 52 3PX -0.00050 -0.00111 -0.00001 0.00000 0.00001 53 3PY -0.00150 -0.00332 0.00000 0.00000 0.00003 54 3PZ -0.00164 -0.00304 -0.00001 -0.00003 0.00010 55 4XX 0.00000 0.00007 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00029 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 58 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00002 0.00004 0.00000 0.00000 0.00000 60 4YZ 0.00005 0.00013 0.00000 0.00000 0.00000 16 17 18 19 20 16 4 H 1S 0.20656 17 2S 0.15097 0.25781 18 3PX 0.00000 0.00000 0.00025 19 3PY 0.00000 0.00000 0.00000 0.00006 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 21 5 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 22 2S -0.00300 -0.01433 0.00007 0.00011 0.00000 23 3PX 0.00002 0.00020 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 27 2S -0.00300 -0.01433 0.00007 0.00011 0.00000 28 3PX 0.00002 0.00020 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S -0.00003 -0.00143 0.00000 0.00000 0.00000 33 2PX -0.00003 -0.00077 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ -0.00007 -0.00260 0.00000 0.00000 0.00000 36 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 37 3PX -0.00013 -0.00078 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ -0.00194 -0.00993 0.00002 0.00000 0.00011 40 4XX 0.00000 0.00016 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00017 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00004 0.00036 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S -0.00165 -0.00450 -0.00010 0.00000 -0.00001 47 2S 0.02554 0.04453 0.00131 0.00000 0.00008 48 2PX 0.07814 0.08400 0.00118 0.00000 0.00041 49 2PY 0.00000 0.00000 0.00000 0.00058 0.00000 50 2PZ 0.00483 0.00518 0.00018 0.00000 0.00009 51 3S 0.02295 0.04355 0.00048 0.00000 0.00002 52 3PX 0.03795 0.06016 0.00003 0.00000 0.00007 53 3PY 0.00000 0.00000 0.00000 0.00027 0.00000 54 3PZ 0.00131 0.00202 0.00002 0.00000 0.00002 55 4XX 0.00688 0.00829 0.00014 0.00000 0.00003 56 4YY -0.00067 -0.00305 -0.00001 0.00000 -0.00001 57 4ZZ -0.00074 -0.00269 -0.00002 0.00000 -0.00001 58 4XY 0.00000 0.00000 0.00000 -0.00007 0.00000 59 4XZ 0.00046 0.00018 0.00001 0.00000 -0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5 H 1S 0.20656 22 2S 0.15097 0.25781 23 3PX 0.00000 0.00000 0.00011 24 3PY 0.00000 0.00000 0.00000 0.00020 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 26 6 H 1S -0.00010 -0.00300 0.00000 0.00002 0.00000 27 2S -0.00300 -0.01433 0.00000 0.00018 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00002 0.00018 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S -0.00003 -0.00143 0.00000 0.00000 0.00000 33 2PX -0.00001 -0.00019 0.00000 0.00000 0.00000 34 2PY -0.00002 -0.00058 0.00000 0.00000 0.00000 35 2PZ -0.00007 -0.00260 0.00000 0.00000 0.00000 36 3S -0.00159 -0.00921 0.00000 -0.00001 0.00004 37 3PX -0.00003 -0.00020 0.00000 0.00000 0.00000 38 3PY -0.00010 -0.00059 0.00000 0.00000 0.00000 39 3PZ -0.00194 -0.00993 0.00001 0.00002 0.00011 40 4XX 0.00000 -0.00011 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00006 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00001 0.00009 0.00000 0.00000 0.00000 45 4YZ 0.00003 0.00027 0.00000 0.00000 0.00000 46 8 B 1S -0.00165 -0.00450 -0.00002 -0.00007 -0.00001 47 2S 0.02554 0.04453 0.00033 0.00098 0.00008 48 2PX 0.01953 0.02100 0.00007 0.00066 0.00010 49 2PY 0.05860 0.06300 0.00066 0.00037 0.00031 50 2PZ 0.00483 0.00518 0.00004 0.00013 0.00009 51 3S 0.02295 0.04355 0.00012 0.00036 0.00002 52 3PX 0.00949 0.01504 0.00010 0.00012 0.00002 53 3PY 0.02846 0.04512 0.00012 -0.00002 0.00005 54 3PZ 0.00131 0.00202 0.00001 0.00002 0.00002 55 4XX -0.00027 -0.00080 -0.00001 -0.00001 -0.00001 56 4YY 0.00350 0.00488 -0.00001 0.00006 0.00001 57 4ZZ -0.00074 -0.00269 -0.00001 -0.00002 -0.00001 58 4XY 0.00298 0.00116 0.00000 0.00003 0.00002 59 4XZ 0.00011 0.00005 0.00000 0.00001 0.00000 60 4YZ 0.00034 0.00014 0.00001 0.00000 -0.00001 26 27 28 29 30 26 6 H 1S 0.20656 27 2S 0.15097 0.25781 28 3PX 0.00000 0.00000 0.00011 29 3PY 0.00000 0.00000 0.00000 0.00020 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 31 7 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S -0.00003 -0.00143 0.00000 0.00000 0.00000 33 2PX -0.00001 -0.00019 0.00000 0.00000 0.00000 34 2PY -0.00002 -0.00058 0.00000 0.00000 0.00000 35 2PZ -0.00007 -0.00260 0.00000 0.00000 0.00000 36 3S -0.00159 -0.00921 0.00000 -0.00001 0.00004 37 3PX -0.00003 -0.00020 0.00000 0.00000 0.00000 38 3PY -0.00010 -0.00059 0.00000 0.00000 0.00000 39 3PZ -0.00194 -0.00993 0.00001 0.00002 0.00011 40 4XX 0.00000 -0.00011 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00006 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00001 0.00009 0.00000 0.00000 0.00000 45 4YZ 0.00003 0.00027 0.00000 0.00000 0.00000 46 8 B 1S -0.00165 -0.00450 -0.00002 -0.00007 -0.00001 47 2S 0.02554 0.04453 0.00033 0.00098 0.00008 48 2PX 0.01953 0.02100 0.00007 0.00066 0.00010 49 2PY 0.05860 0.06300 0.00066 0.00037 0.00031 50 2PZ 0.00483 0.00518 0.00004 0.00013 0.00009 51 3S 0.02295 0.04355 0.00012 0.00036 0.00002 52 3PX 0.00949 0.01504 0.00010 0.00012 0.00002 53 3PY 0.02846 0.04512 0.00012 -0.00002 0.00005 54 3PZ 0.00131 0.00202 0.00001 0.00002 0.00002 55 4XX -0.00027 -0.00080 -0.00001 -0.00001 -0.00001 56 4YY 0.00350 0.00488 -0.00001 0.00006 0.00001 57 4ZZ -0.00074 -0.00269 -0.00001 -0.00002 -0.00001 58 4XY 0.00298 0.00116 0.00000 0.00003 0.00002 59 4XZ 0.00011 0.00005 0.00000 0.00001 0.00000 60 4YZ 0.00034 0.00014 0.00001 0.00000 -0.00001 31 32 33 34 35 31 7 N 1S 2.05992 32 2S -0.02647 0.39924 33 2PX 0.00000 0.00000 0.50005 34 2PY 0.00000 0.00000 0.00000 0.50005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.60307 36 3S -0.03327 0.33388 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13180 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13180 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.20265 40 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 42 4ZZ -0.00064 -0.00616 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 8 B 1S 0.00000 -0.00001 0.00000 0.00000 -0.00022 47 2S -0.00005 0.00049 0.00000 0.00000 0.00726 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ -0.00094 0.01633 0.00000 0.00000 0.04445 51 3S 0.00059 -0.00895 0.00000 0.00000 0.00205 52 3PX 0.00000 0.00000 -0.00274 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00274 0.00000 54 3PZ -0.00015 0.00189 0.00000 0.00000 0.00658 55 4XX 0.00000 -0.00015 0.00000 0.00000 -0.00049 56 4YY 0.00000 -0.00015 0.00000 0.00000 -0.00049 57 4ZZ -0.00014 0.00359 0.00000 0.00000 0.00743 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00060 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00060 0.00000 36 37 38 39 40 36 3S 0.48871 37 3PX 0.00000 0.12918 38 3PY 0.00000 0.00000 0.12918 39 3PZ 0.00000 0.00000 0.00000 0.25366 40 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 41 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00765 0.00000 0.00000 0.00000 0.00009 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 8 B 1S 0.00025 0.00000 0.00000 -0.00272 0.00000 47 2S -0.00445 0.00000 0.00000 0.01602 -0.00010 48 2PX 0.00000 0.00134 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00134 0.00000 0.00000 50 2PZ 0.04499 0.00000 0.00000 0.05583 -0.00009 51 3S -0.02820 0.00000 0.00000 0.00223 -0.00003 52 3PX 0.00000 -0.00345 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00345 0.00000 0.00000 54 3PZ 0.00982 0.00000 0.00000 0.00781 0.00006 55 4XX -0.00169 0.00000 0.00000 -0.00333 0.00001 56 4YY -0.00169 0.00000 0.00000 -0.00333 0.00000 57 4ZZ 0.00846 0.00000 0.00000 0.00915 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00077 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00077 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00067 42 4ZZ 0.00009 0.00051 43 4XY 0.00000 0.00000 0.00049 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 46 8 B 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 47 2S -0.00010 0.00089 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00100 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00100 50 2PZ -0.00009 -0.00162 0.00000 0.00000 0.00000 51 3S -0.00003 0.00108 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00051 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00051 54 3PZ 0.00006 -0.00032 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00003 0.00000 0.00000 0.00000 57 4ZZ -0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 B 1S 2.04323 47 2S 0.00018 0.18011 48 2PX 0.00000 0.00000 0.28488 49 2PY 0.00000 0.00000 0.00000 0.28488 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12465 51 3S -0.02516 0.09819 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07328 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07328 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01534 55 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00395 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.08847 52 3PX 0.00000 0.04940 53 3PY 0.00000 0.00000 0.04940 54 3PZ 0.00000 0.00000 0.00000 0.00551 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00363 0.00000 0.00000 0.00000 -0.00037 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00172 57 4ZZ -0.00037 0.00274 58 4XY 0.00000 0.00000 0.00118 59 4XZ 0.00000 0.00000 0.00000 0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 Gross orbital populations: 1 1 1 H 1S 0.50810 2 2S 0.16571 3 3PX 0.01324 4 3PY 0.00417 5 3PZ 0.00657 6 2 H 1S 0.50810 7 2S 0.16571 8 3PX 0.00643 9 3PY 0.01097 10 3PZ 0.00657 11 3 H 1S 0.50810 12 2S 0.16571 13 3PX 0.00643 14 3PY 0.01097 15 3PZ 0.00657 16 4 H 1S 0.52257 17 2S 0.58876 18 3PX 0.00364 19 3PY 0.00108 20 3PZ 0.00090 21 5 H 1S 0.52257 22 2S 0.58876 23 3PX 0.00172 24 3PY 0.00300 25 3PZ 0.00090 26 6 H 1S 0.52257 27 2S 0.58876 28 3PX 0.00172 29 3PY 0.00300 30 3PZ 0.00090 31 7 N 1S 1.99170 32 2S 0.78803 33 2PX 0.80880 34 2PY 0.80880 35 2PZ 0.92302 36 3S 0.84756 37 3PX 0.43251 38 3PY 0.43251 39 3PZ 0.57304 40 4XX -0.01100 41 4YY -0.01100 42 4ZZ -0.01310 43 4XY 0.00459 44 4XZ 0.00812 45 4YZ 0.00812 46 8 B 1S 1.99158 47 2S 0.51496 48 2PX 0.60254 49 2PY 0.60254 50 2PZ 0.31494 51 3S 0.33501 52 3PX 0.25512 53 3PY 0.25512 54 3PZ 0.04281 55 4XX 0.01263 56 4YY 0.01263 57 4ZZ 0.00899 58 4XY 0.00959 59 4XZ 0.00280 60 4YZ 0.00280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419002 -0.021365 -0.021365 0.003400 -0.001437 -0.001437 2 H -0.021365 0.419002 -0.021365 -0.001437 -0.001437 0.003400 3 H -0.021365 -0.021365 0.419002 -0.001437 0.003400 -0.001437 4 H 0.003400 -0.001437 -0.001437 0.766684 -0.020045 -0.020045 5 H -0.001437 -0.001437 0.003400 -0.020045 0.766684 -0.020045 6 H -0.001437 0.003400 -0.001437 -0.020045 -0.020045 0.766684 7 N 0.338500 0.338500 0.338500 -0.027558 -0.027558 -0.027558 8 B -0.017511 -0.017511 -0.017511 0.417385 0.417385 0.417385 7 8 1 H 0.338500 -0.017511 2 H 0.338500 -0.017511 3 H 0.338500 -0.017511 4 H -0.027558 0.417385 5 H -0.027558 0.417385 6 H -0.027558 0.417385 7 N 6.476224 0.182682 8 B 0.182682 3.581756 Mulliken charges: 1 1 H 0.302212 2 H 0.302212 3 H 0.302212 4 H -0.116948 5 H -0.116948 6 H -0.116948 7 N -0.591731 8 B 0.035938 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314906 8 B -0.314906 APT charges: 1 1 H 0.180526 2 H 0.180530 3 H 0.180530 4 H -0.235329 5 H -0.235331 6 H -0.235331 7 N -0.363504 8 B 0.527903 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178083 8 B -0.178086 Electronic spatial extent (au): = 117.9514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5626 Tot= 5.5626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5738 YY= -15.5738 ZZ= -16.1041 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1768 YY= 0.1768 ZZ= -0.3536 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5905 YYY= 0.0000 ZZZ= 18.3871 XYY= -1.5905 XXY= 0.0000 XXZ= 8.1055 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1055 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2843 YYYY= -34.2843 ZZZZ= -106.7159 XXXY= 0.0000 XXXZ= 0.7837 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4281 XXZZ= -23.5216 YYZZ= -23.5216 XXYZ= 0.0000 YYXZ= -0.7837 ZZXY= 0.0000 N-N= 4.043546758352D+01 E-N=-2.729590728782D+02 KE= 8.236778963730D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413327 21.956804 2 O -6.674593 10.799435 3 O -0.947357 1.854120 4 O -0.547793 1.348013 5 O -0.547793 1.348013 6 O -0.503741 1.215932 7 O -0.346771 1.214813 8 O -0.267079 0.723382 9 O -0.267079 0.723382 10 V 0.028174 1.063304 11 V 0.105890 1.056012 12 V 0.105890 1.056010 13 V 0.185536 1.079140 14 V 0.220707 0.666316 15 V 0.220710 0.666316 16 V 0.249616 1.207044 17 V 0.454911 1.389407 18 V 0.454912 1.389406 19 V 0.478586 1.641365 20 V 0.652872 1.724095 21 V 0.652875 1.724088 22 V 0.668719 2.060944 23 V 0.788819 2.227494 24 V 0.801454 2.818101 25 V 0.801454 2.818096 26 V 0.887409 2.303568 27 V 0.956735 2.076655 28 V 0.956736 2.076654 29 V 0.999533 2.325233 30 V 1.185022 2.115901 31 V 1.185022 2.115901 32 V 1.441502 2.589445 33 V 1.548960 2.505596 34 V 1.548961 2.505596 35 V 1.660703 2.851530 36 V 1.760829 2.730266 37 V 1.760829 2.730266 38 V 2.005339 2.906730 39 V 2.086510 2.772351 40 V 2.181257 3.442334 41 V 2.181259 3.442333 42 V 2.270476 3.109833 43 V 2.270478 3.109833 44 V 2.294318 3.614231 45 V 2.443371 3.301952 46 V 2.443372 3.301952 47 V 2.447659 3.173991 48 V 2.691870 3.490308 49 V 2.691870 3.490309 50 V 2.724930 3.722335 51 V 2.906722 3.974295 52 V 2.906722 3.974296 53 V 3.040932 4.392907 54 V 3.163753 5.630114 55 V 3.219273 4.594715 56 V 3.219274 4.594715 57 V 3.402082 5.213057 58 V 3.402084 5.213057 59 V 3.636817 7.739137 60 V 4.113426 9.217200 Total kinetic energy from orbitals= 8.236778963730D+01 Exact polarizability: 24.102 0.000 24.103 0.000 0.000 22.950 Approx polarizability: 31.233 0.000 31.233 0.000 0.000 26.337 ******************************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: frequency 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 H 1 S Val( 1S) 0.56158 0.09991 2 H 1 S Ryd( 2S) 0.00110 0.55193 3 H 1 px Ryd( 2p) 0.00056 2.91490 4 H 1 py Ryd( 2p) 0.00022 2.29803 5 H 1 pz Ryd( 2p) 0.00031 2.37519 6 H 2 S Val( 1S) 0.56158 0.09991 7 H 2 S Ryd( 2S) 0.00110 0.55193 8 H 2 px Ryd( 2p) 0.00031 2.45224 9 H 2 py Ryd( 2p) 0.00048 2.76068 10 H 2 pz Ryd( 2p) 0.00031 2.37519 11 H 3 S Val( 1S) 0.56158 0.09991 12 H 3 S Ryd( 2S) 0.00110 0.55193 13 H 3 px Ryd( 2p) 0.00031 2.45224 14 H 3 py Ryd( 2p) 0.00048 2.76068 15 H 3 pz Ryd( 2p) 0.00031 2.37519 16 H 4 S Val( 1S) 1.05830 0.04398 17 H 4 S Ryd( 2S) 0.00014 0.80205 18 H 4 px Ryd( 2p) 0.00029 2.90440 19 H 4 py Ryd( 2p) 0.00001 2.33180 20 H 4 pz Ryd( 2p) 0.00008 2.33613 21 H 5 S Val( 1S) 1.05830 0.04398 22 H 5 S Ryd( 2S) 0.00014 0.80205 23 H 5 px Ryd( 2p) 0.00008 2.47495 24 H 5 py Ryd( 2p) 0.00022 2.76125 25 H 5 pz Ryd( 2p) 0.00008 2.33613 26 H 6 S Val( 1S) 1.05830 0.04398 27 H 6 S Ryd( 2S) 0.00014 0.80205 28 H 6 px Ryd( 2p) 0.00008 2.47495 29 H 6 py Ryd( 2p) 0.00022 2.76125 30 H 6 pz Ryd( 2p) 0.00008 2.33613 31 N 7 S Cor( 1S) 1.99973 -14.26079 32 N 7 S Val( 2S) 1.43850 -0.67172 33 N 7 S Ryd( 3S) 0.00104 1.39031 34 N 7 S Ryd( 4S) 0.00000 3.83674 35 N 7 px Val( 2p) 1.44423 -0.27984 36 N 7 px Ryd( 3p) 0.00047 0.76242 37 N 7 py Val( 2p) 1.44423 -0.27984 38 N 7 py Ryd( 3p) 0.00047 0.76242 39 N 7 pz Val( 2p) 1.62711 -0.30106 40 N 7 pz Ryd( 3p) 0.00338 0.80008 41 N 7 dxy Ryd( 3d) 0.00029 2.38739 42 N 7 dxz Ryd( 3d) 0.00112 2.16280 43 N 7 dyz Ryd( 3d) 0.00112 2.16280 44 N 7 dx2y2 Ryd( 3d) 0.00029 2.38740 45 N 7 dz2 Ryd( 3d) 0.00004 2.30049 46 B 8 S Cor( 1S) 1.99948 -6.58892 47 B 8 S Val( 2S) 0.85102 0.04295 48 B 8 S Ryd( 3S) 0.00019 0.80542 49 B 8 S Ryd( 4S) 0.00001 3.57272 50 B 8 px Val( 2p) 0.95393 0.11570 51 B 8 px Ryd( 3p) 0.00097 0.44943 52 B 8 py Val( 2p) 0.95393 0.11570 53 B 8 py Ryd( 3p) 0.00097 0.44943 54 B 8 pz Val( 2p) 0.40498 0.09570 55 B 8 pz Ryd( 3p) 0.00132 0.48332 56 B 8 dxy Ryd( 3d) 0.00093 1.98526 57 B 8 dxz Ryd( 3d) 0.00008 1.70303 58 B 8 dyz Ryd( 3d) 0.00008 1.70303 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98526 60 B 8 dz2 Ryd( 3d) 0.00143 1.93905 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43623 0.00000 0.56158 0.00219 0.56377 H 2 0.43623 0.00000 0.56158 0.00219 0.56377 H 3 0.43623 0.00000 0.56158 0.00219 0.56377 H 4 -0.05882 0.00000 1.05830 0.00052 1.05882 H 5 -0.05882 0.00000 1.05830 0.00052 1.05882 H 6 -0.05882 0.00000 1.05830 0.00052 1.05882 N 7 -0.96199 1.99973 5.95406 0.00820 7.96199 B 8 -0.17023 1.99948 3.16385 0.00690 5.17023 ======================================================================= * Total * 0.00000 3.99921 13.97757 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97757 ( 99.8398% of 14) Natural Minimal Basis 17.97677 ( 99.8710% of 18) Natural Rydberg Basis 0.02323 ( 0.1290% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) 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 17.95505 0.04495 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95584 ( 99.685% of 14) ================== ============================ Total Lewis 17.95505 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03575 ( 0.199% of 18) Rydberg non-Lewis 0.00920 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04495 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99649) BD ( 1) H 1 - N 7 ( 27.86%) 0.5279* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0312 0.0000 -0.0049 ( 72.14%) 0.8493* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.8160 0.0146 0.0000 0.0000 0.3434 0.0045 0.0000 0.0199 0.0000 0.0114 -0.0020 2. (1.99649) BD ( 1) H 2 - N 7 ( 27.86%) 0.5279* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 -0.0270 -0.0049 ( 72.14%) 0.8493* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 0.7067 0.0127 0.3434 0.0045 -0.0098 -0.0099 0.0172 -0.0057 -0.0020 3. (1.99649) BD ( 1) H 3 - N 7 ( 27.86%) 0.5279* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 0.0270 -0.0049 ( 72.14%) 0.8493* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 -0.7067 -0.0127 0.3434 0.0045 0.0098 -0.0099 -0.0172 -0.0057 -0.0020 4. (1.99085) BD ( 1) H 4 - B 8 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0162 0.0000 0.0080 ( 46.87%) 0.6846* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.8161 0.0069 0.0000 0.0000 -0.2258 -0.0154 0.0000 0.0040 0.0000 0.0253 -0.0157 5. (1.99085) BD ( 1) H 5 - B 8 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 -0.0140 0.0080 ( 46.87%) 0.6846* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.4080 -0.0035 0.7067 -0.0060 -0.2258 -0.0154 0.0219 -0.0020 -0.0034 -0.0127 -0.0157 6. (1.99085) BD ( 1) H 6 - B 8 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 0.0140 0.0080 ( 46.87%) 0.6846* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.4080 -0.0035 -0.7067 0.0060 -0.2258 -0.0154 -0.0219 -0.0020 0.0034 -0.0127 -0.0157 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9050* N 7 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0024 ( 18.11%) 0.4255* B 8 s( 15.46%)p 5.45( 84.28%)d 0.02( 0.26%) -0.0001 -0.3927 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9177 -0.0259 0.0000 0.0000 0.0000 0.0000 -0.0506 8. (1.99973) CR ( 1) N 7 s(100.00%) 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. (1.99947) CR ( 1) B 8 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. (0.00119) RY*( 1) H 1 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.0415 0.0000 0.2942 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 12. (0.00021) RY*( 3) H 1 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.1385 0.0000 -0.9447 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0207 -0.0359 0.2942 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 0.5000 0.0000 16. (0.00021) RY*( 3) H 2 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.0693 0.1200 -0.9447 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0207 0.0359 0.2942 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 -0.5000 0.0000 20. (0.00021) RY*( 3) H 3 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.0693 -0.1200 -0.9447 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 -0.0349 0.0000 0.1392 23. (0.00001) RY*( 2) H 4 s( 0.15%)p99.99( 99.85%) 24. (0.00001) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 25. (0.00001) RY*( 4) H 4 s( 1.95%)p50.36( 98.05%) 26. (0.00014) RY*( 1) H 5 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0174 0.0302 0.1392 27. (0.00001) RY*( 2) H 5 s( 0.04%)p99.99( 99.96%) 28. (0.00001) RY*( 3) H 5 s( 0.11%)p99.99( 99.89%) 29. (0.00001) RY*( 4) H 5 s( 1.95%)p50.36( 98.05%) 30. (0.00014) RY*( 1) H 6 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0174 -0.0302 0.1392 31. (0.00001) RY*( 2) H 6 s( 0.04%)p99.99( 99.96%) 32. (0.00001) RY*( 3) H 6 s( 0.11%)p99.99( 99.89%) 33. (0.00001) RY*( 4) H 6 s( 1.95%)p50.36( 98.05%) 34. (0.00048) RY*( 1) N 7 s( 59.82%)p 0.63( 37.82%)d 0.04( 2.36%) 0.0000 -0.0191 0.7726 -0.0314 0.0000 0.0000 0.0000 0.0000 0.0350 0.6140 0.0000 0.0000 0.0000 0.0000 -0.1537 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0555 0.0000 0.0000 0.0000 0.0000 0.0000 0.9735 0.0000 0.2203 0.0000 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0555 0.0000 0.0000 -0.2203 0.0000 0.9735 0.0000 0.0000 37. (0.00003) RY*( 4) N 7 s( 38.71%)p 1.58( 61.23%)d 0.00( 0.07%) 38. (0.00000) RY*( 5) N 7 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 43. (0.00000) RY*(10) N 7 s( 1.86%)p 0.31( 0.57%)d52.54( 97.57%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 0.0000 0.2435 0.0000 0.1268 0.0000 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 -0.1268 0.0000 0.2435 0.0000 0.0000 46. (0.00066) RY*( 3) B 8 s( 1.83%)p51.09( 93.55%)d 2.52( 4.62%) 0.0000 0.0148 -0.0555 0.1225 0.0000 0.0000 0.0000 0.0000 -0.0468 0.9661 0.0000 0.0000 0.0000 0.0000 0.2149 47. (0.00002) RY*( 4) B 8 s( 99.00%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.81%)d54.37( 98.19%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.03%)d15.59( 93.97%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 5.83%)d16.16( 94.17%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.61%)d61.21( 98.39%) 53. (0.00000) RY*(10) B 8 s( 0.75%)p 6.77( 5.07%)d99.99( 94.19%) 54. (0.00811) BD*( 1) H 1 - N 7 ( 72.14%) 0.8493* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0312 0.0000 -0.0049 ( 27.86%) -0.5279* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.8160 0.0146 0.0000 0.0000 0.3434 0.0045 0.0000 0.0199 0.0000 0.0114 -0.0020 55. (0.00811) BD*( 1) H 2 - N 7 ( 72.14%) 0.8493* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 -0.0270 -0.0049 ( 27.86%) -0.5279* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 0.7067 0.0127 0.3434 0.0045 -0.0098 -0.0099 0.0172 -0.0057 -0.0020 56. (0.00811) BD*( 1) H 3 - N 7 ( 72.14%) 0.8493* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 0.0270 -0.0049 ( 27.86%) -0.5279* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 -0.7067 -0.0127 0.3434 0.0045 0.0098 -0.0099 -0.0172 -0.0057 -0.0020 57. (0.00205) BD*( 1) H 4 - B 8 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0162 0.0000 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 0.8161 -0.0069 0.0000 0.0000 0.2258 0.0154 0.0000 -0.0040 0.0000 -0.0253 0.0157 58. (0.00205) BD*( 1) H 5 - B 8 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0081 0.0140 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 -0.4080 0.0035 -0.7067 0.0060 0.2258 0.0154 -0.0219 0.0020 0.0034 0.0127 0.0157 59. (0.00205) BD*( 1) H 6 - B 8 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0081 -0.0140 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 -0.4080 0.0035 0.7067 -0.0060 0.2258 0.0154 0.0219 0.0020 -0.0034 0.0127 0.0157 60. (0.00525) BD*( 1) N 7 - B 8 ( 18.11%) 0.4255* N 7 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8030 0.0435 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 81.89%) -0.9050* B 8 s( 15.46%)p 5.45( 84.28%)d 0.02( 0.26%) 0.0001 0.3927 -0.0205 0.0003 0.0000 0.0000 0.0000 0.0000 0.9177 0.0259 0.0000 0.0000 0.0000 0.0000 0.0506 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) H 1 - N 7 111.0 180.0 -- -- -- 67.3 0.0 1.7 2. BD ( 1) H 2 - N 7 111.0 300.0 -- -- -- 67.3 120.0 1.7 3. BD ( 1) H 3 - N 7 111.0 60.0 -- -- -- 67.3 240.0 1.7 4. BD ( 1) H 4 - B 8 75.4 0.0 -- -- -- 106.6 180.0 2.0 5. BD ( 1) H 5 - B 8 75.4 240.0 -- -- -- 106.6 60.0 2.0 6. BD ( 1) H 6 - B 8 75.4 120.0 -- -- -- 106.6 300.0 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 7 / 44. RY*( 1) B 8 0.52 1.22 0.023 1. BD ( 1) H 1 - N 7 / 60. BD*( 1) N 7 - B 8 0.80 0.94 0.025 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.80 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.80 0.94 0.025 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 2.15 0.76 0.036 4. BD ( 1) H 4 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 8 / 56. BD*( 1) H 3 - N 7 2.15 0.76 0.036 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 8 / 55. BD*( 1) H 2 - N 7 2.15 0.76 0.036 6. BD ( 1) H 6 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.47 1.02 0.034 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.47 1.02 0.034 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.47 1.02 0.034 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.91 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.51 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99649 -0.67478 60(g),44(v) 2. BD ( 1) H 2 - N 7 1.99649 -0.67478 60(g) 3. BD ( 1) H 3 - N 7 1.99649 -0.67478 60(g) 4. BD ( 1) H 4 - B 8 1.99085 -0.33992 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99085 -0.33992 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99085 -0.33992 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59763 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26066 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58899 60(g) 10. RY*( 1) H 1 0.00119 0.72008 11. RY*( 2) H 1 0.00022 2.29803 12. RY*( 3) H 1 0.00021 2.15140 13. RY*( 4) H 1 0.00001 2.96040 14. RY*( 1) H 2 0.00119 0.72008 15. RY*( 2) H 2 0.00022 2.29802 16. RY*( 3) H 2 0.00021 2.15140 17. RY*( 4) H 2 0.00001 2.96040 18. RY*( 1) H 3 0.00119 0.72008 19. RY*( 2) H 3 0.00022 2.29802 20. RY*( 3) H 3 0.00021 2.15140 21. RY*( 4) H 3 0.00001 2.96040 22. RY*( 1) H 4 0.00014 0.83263 23. RY*( 2) H 4 0.00001 2.90681 24. RY*( 3) H 4 0.00001 2.33180 25. RY*( 4) H 4 0.00001 2.30094 26. RY*( 1) H 5 0.00014 0.83263 27. RY*( 2) H 5 0.00001 2.47539 28. RY*( 3) H 5 0.00001 2.76322 29. RY*( 4) H 5 0.00001 2.30094 30. RY*( 1) H 6 0.00014 0.83263 31. RY*( 2) H 6 0.00001 2.47539 32. RY*( 3) H 6 0.00001 2.76322 33. RY*( 4) H 6 0.00001 2.30094 34. RY*( 1) N 7 0.00048 1.25744 35. RY*( 2) N 7 0.00032 2.28917 36. RY*( 3) N 7 0.00032 2.28917 37. RY*( 4) N 7 0.00003 0.95554 38. RY*( 5) N 7 0.00000 3.82303 39. RY*( 6) N 7 0.00000 2.25303 40. RY*( 7) N 7 0.00000 0.76425 41. RY*( 8) N 7 0.00000 0.76426 42. RY*( 9) N 7 0.00000 2.25303 43. RY*( 10) N 7 0.00000 2.29862 44. RY*( 1) B 8 0.00100 0.54795 45. RY*( 2) B 8 0.00100 0.54795 46. RY*( 3) B 8 0.00066 0.60751 47. RY*( 4) B 8 0.00002 0.82441 48. RY*( 5) B 8 0.00000 3.51432 49. RY*( 6) B 8 0.00000 1.95295 50. RY*( 7) B 8 0.00000 1.63787 51. RY*( 8) B 8 0.00000 1.63058 52. RY*( 9) B 8 0.00000 1.94565 53. RY*( 10) B 8 0.00000 1.83606 54. BD*( 1) H 1 - N 7 0.00811 0.41827 55. BD*( 1) H 2 - N 7 0.00811 0.41827 56. BD*( 1) H 3 - N 7 0.00811 0.41827 57. BD*( 1) H 4 - B 8 0.00205 0.48727 58. BD*( 1) H 5 - B 8 0.00205 0.48727 59. BD*( 1) H 6 - B 8 0.00205 0.48727 60. BD*( 1) N 7 - B 8 0.00525 0.26733 ------------------------------- Total Lewis 17.95505 ( 99.7503%) Valence non-Lewis 0.03575 ( 0.1986%) Rydberg non-Lewis 0.00920 ( 0.0511%) ------------------------------- 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 --- -0.1897 -0.0663 -0.0074 9.9186 16.5521 16.5669 Low frequencies --- 263.0129 631.3811 638.8655 Diagonal vibrational polarizability: 2.5458833 2.5458960 5.0343952 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 A A E Frequencies -- 262.9974 631.3811 638.8652 Red. masses -- 1.0078 5.0024 1.0452 Frc consts -- 0.0411 1.1749 0.2513 IR Inten -- 0.0000 14.1070 3.5577 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.45 0.00 0.00 0.00 0.36 0.00 0.21 0.00 2 1 -0.39 -0.22 0.00 0.00 0.00 0.36 0.02 0.18 -0.51 3 1 0.39 -0.22 0.00 0.00 0.00 0.36 -0.02 0.18 0.51 4 1 0.00 0.36 0.00 -0.03 0.00 -0.29 0.00 0.15 0.00 5 1 0.32 -0.18 0.00 0.02 0.03 -0.29 -0.02 0.12 0.40 6 1 -0.32 -0.18 0.00 0.02 -0.03 -0.29 0.02 0.12 -0.40 7 7 0.00 0.00 0.00 0.00 0.00 0.36 0.00 -0.05 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.00 -0.03 0.00 4 5 6 E E E Frequencies -- 638.8668 1068.9163 1068.9166 Red. masses -- 1.0452 1.3343 1.3343 Frc consts -- 0.2513 0.8982 0.8982 IR Inten -- 3.5602 40.5348 40.5322 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.00 0.59 0.00 0.13 0.00 0.07 0.00 -0.45 2 1 -0.20 -0.02 -0.29 0.03 0.08 -0.39 0.11 0.03 0.22 3 1 -0.20 0.02 -0.29 -0.03 0.08 0.39 0.11 -0.03 0.22 4 1 -0.11 0.00 0.46 0.00 -0.17 0.00 -0.04 0.00 0.63 5 1 -0.14 0.02 -0.23 0.06 -0.07 -0.54 -0.14 0.06 -0.32 6 1 -0.14 -0.02 -0.23 -0.06 -0.07 0.55 -0.14 -0.06 -0.31 7 7 0.05 0.00 0.00 0.00 -0.11 0.00 -0.11 0.00 0.00 8 5 0.03 0.00 0.00 0.00 0.14 0.00 0.14 0.00 0.00 7 8 9 A E E Frequencies -- 1196.1857 1203.2613 1203.2618 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9653 0.9050 0.9050 IR Inten -- 109.1208 3.4899 3.4908 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.02 2 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.01 3 1 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 0.01 0.01 4 1 -0.17 0.00 0.55 0.00 0.75 0.00 -0.13 0.00 0.28 5 1 0.09 0.15 0.55 -0.38 0.09 -0.24 0.53 -0.38 -0.14 6 1 0.09 -0.15 0.55 0.38 0.09 0.24 0.53 0.38 -0.14 7 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 8 5 0.00 0.00 -0.11 0.00 -0.07 0.00 -0.07 0.00 0.00 10 11 12 A E E Frequencies -- 1329.7329 1676.5206 1676.5207 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2285 1.7479 1.7479 IR Inten -- 113.5844 27.5310 27.5309 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.00 0.53 0.00 0.75 0.00 -0.15 0.00 0.29 2 1 0.11 -0.18 0.53 0.39 0.08 0.25 0.52 0.39 -0.14 3 1 0.11 0.18 0.53 -0.39 0.08 -0.25 0.52 -0.39 -0.14 4 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 0.01 6 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 0.01 7 7 0.00 0.00 -0.11 0.00 -0.06 0.00 -0.06 0.00 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 13 14 15 A E E Frequencies -- 2472.4383 2532.8598 2532.8603 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6800 4.2245 4.2245 IR Inten -- 67.1022 231.1490 231.1194 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 2 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 4 1 0.56 0.00 0.15 0.00 0.01 0.00 0.78 0.00 0.21 5 1 -0.28 -0.48 0.15 -0.35 -0.58 0.19 0.18 0.35 -0.11 6 1 -0.28 0.48 0.15 0.35 -0.58 -0.19 0.18 -0.35 -0.11 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 0.00 0.10 0.00 -0.10 0.00 0.00 16 17 18 A E E Frequencies -- 3463.9621 3580.8456 3580.8461 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2607 8.2504 8.2504 IR Inten -- 2.5136 27.8819 27.8820 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.00 0.18 0.76 0.00 0.28 0.00 -0.02 0.00 2 1 -0.27 0.47 0.18 0.18 -0.34 -0.14 -0.34 0.57 0.25 3 1 -0.27 -0.47 0.18 0.18 0.34 -0.14 0.34 0.57 -0.25 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 7 0.00 0.00 -0.04 -0.08 0.00 0.00 0.00 -0.08 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55724 103.15794 103.15794 X 0.00000 -0.44721 0.89443 Y 0.00000 0.89443 0.44721 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52702 0.83962 0.83962 Rotational constants (GHZ): 73.49120 17.49493 17.49493 Zero-point vibrational energy 183981.1 (Joules/Mol) 43.97254 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.39 908.42 919.18 919.19 1537.93 (Kelvin) 1537.93 1721.04 1731.22 1731.22 1913.19 2412.14 2412.14 3557.28 3644.22 3644.22 4983.86 5152.03 5152.03 Zero-point correction= 0.070075 (Hartree/Particle) Thermal correction to Energy= 0.073920 Thermal correction to Enthalpy= 0.074864 Thermal correction to Gibbs Free Energy= 0.047610 Sum of electronic and zero-point Energies= -83.154616 Sum of electronic and thermal Energies= -83.150770 Sum of electronic and thermal Enthalpies= -83.149826 Sum of electronic and thermal Free Energies= -83.177081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.386 12.016 57.362 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.608 6.055 3.116 Vibration 1 0.670 1.741 1.642 Q Log10(Q) Ln(Q) Total Bot 0.126231D-21 -21.898834 -50.423930 Total V=0 0.215388D+11 10.333222 23.793123 Vib (Bot) 0.961844D-32 -32.016895 -73.721626 Vib (Bot) 1 0.737437D+00 -0.132275 -0.304574 Vib (V=0) 0.164120D+01 0.215161 0.495426 Vib (V=0) 1 0.139096D+01 0.143315 0.329996 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192894D+04 3.285318 7.564723 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000356 0.000004290 -0.000040645 2 1 -0.000003742 -0.000002512 -0.000040448 3 1 0.000004098 -0.000001894 -0.000040448 4 1 0.000001335 -0.000016299 -0.000037765 5 1 -0.000015134 0.000007009 -0.000037806 6 1 0.000013799 0.000009321 -0.000037806 7 7 0.000000000 0.000000037 -0.000007878 8 5 0.000000000 0.000000048 0.000242796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242796 RMS 0.000053659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00264 0.01757 0.01757 0.04243 0.05831 Eigenvalues --- 0.05831 0.08904 0.08904 0.12355 0.14026 Eigenvalues --- 0.14026 0.19810 0.30425 0.50899 0.50899 Eigenvalues --- 0.61220 0.94762 0.94762 Angle between quadratic step and forces= 39.65 degrees. ClnCor: largest displacement from symmetrization is 4.61D-06 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 6. TrRot= 0.000000 0.000000 0.000149 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00017 0.00017 0.00017 Y1 1.79637 0.00000 0.00000 0.00017 0.00017 1.79654 Z1 2.07293 -0.00004 0.00000 -0.00077 -0.00063 2.07231 X2 -1.55570 0.00000 0.00000 -0.00023 -0.00023 -1.55593 Y2 -0.89818 0.00000 0.00000 0.00006 0.00006 -0.89812 Z2 2.07293 -0.00004 0.00000 -0.00077 -0.00063 2.07231 X3 1.55570 0.00000 0.00000 0.00007 0.00007 1.55576 Y3 -0.89818 0.00000 0.00000 -0.00023 -0.00023 -0.89841 Z3 2.07293 -0.00004 0.00000 -0.00077 -0.00063 2.07231 X4 0.00000 0.00000 0.00000 0.00013 0.00013 0.00013 Y4 -2.21252 -0.00002 0.00000 0.00015 0.00015 -2.21237 Z4 -2.34589 -0.00004 0.00000 0.00004 0.00019 -2.34570 X5 -1.91610 -0.00002 0.00000 0.00006 0.00006 -1.91604 Y5 1.10626 0.00001 0.00000 -0.00019 -0.00019 1.10607 Z5 -2.34589 -0.00004 0.00000 0.00004 0.00019 -2.34570 X6 1.91610 0.00001 0.00000 -0.00020 -0.00020 1.91591 Y6 1.10626 0.00001 0.00000 0.00004 0.00004 1.10630 Z6 -2.34589 -0.00004 0.00000 0.00004 0.00019 -2.34570 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 1.38203 -0.00001 0.00000 -0.00022 -0.00007 1.38196 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -1.77107 0.00024 0.00000 0.00124 0.00139 -1.76968 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001390 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-1.938548D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-108|Freq|RB3LYP|6-31G(d,p)|B1H6N1|SLY116|03 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |frequency||0,1|H,0.,0.950596,1.096949|H,-0.8232402366,-0.4752979167,1 .096949|H,0.8232402366,-0.4752979167,1.096949|H,0.,-1.170817,-1.241392 |H,-1.0139573133,0.5854085833,-1.241392|H,1.0139573133,0.5854085833,-1 .241392|N,0.,0.0000000556,0.73134|B,0.,0.0000000556,-0.93721||Version= EM64W-G09RevD.01|State=1-A|HF=-83.2246903|RMSD=5.597e-009|RMSF=5.366e- 005|ZeroPoint=0.0700747|Thermal=0.0739201|Dipole=0.,0.,2.1884922|Dipol eDeriv=0.2037824,-0.0000011,0.0000012,0.0000001,0.1718176,-0.037222,-0 .0000056,-0.0606009,0.1659783,0.1798083,-0.0138401,0.0322329,-0.013839 ,0.1957921,0.0186102,0.0524749,0.0302906,0.1659903,0.1798092,0.0138394 ,-0.032234,0.0138406,0.1957913,0.0186082,-0.0524693,0.0303003,0.165990 3,-0.1045421,-0.0000049,-0.0000103,0.0000064,-0.4049462,-0.0879784,-0. 0000093,0.0139989,-0.1964972,-0.3298658,0.1300642,-0.0761636,0.1300876 ,-0.1796435,0.0439855,0.0121408,-0.0069986,-0.1964826,-0.3298645,-0.13 00763,0.0761739,-0.130077,-0.1796448,0.0439677,-0.0121315,-0.0070148,- 0.1964826,-0.1986498,0.0000034,0.,-0.0000034,-0.1986849,0.0000065,0.,- 0.0000198,-0.6931762,0.399565,0.0000155,0.,-0.0000155,0.3995182,0.0000 474,0.,0.0000685,0.784627|Polar=24.1029992,0.,24.1022386,0.,0.0004277, 22.9498624|PG=C03 [C3(B1N1),X(H6)]|NImag=0||0.05919565,0.00001522,0.40 290892,-0.00000662,0.12845768,0.08777343,0.00221024,0.00281973,-0.0003 5622,0.31699380,-0.03196542,-0.01461685,0.01583809,0.14882462,0.145110 67,-0.01389861,-0.00761049,0.00306266,-0.11124443,-0.06423462,0.087773 42,0.00221038,-0.00281981,0.00035843,-0.02303055,0.01739266,-0.0135380 8,0.31696745,0.03196534,-0.01461699,0.01584179,-0.01739250,0.01062393, -0.00822754,-0.14883984,0.14513703,0.01389430,-0.00761055,0.00306266,0 .01354018,-0.00823130,0.00306267,0.11125105,-0.06422316,0.08777342,0.0 0081683,0.00000006,0.00000022,-0.00015778,0.00017688,-0.00070851,-0.00 015561,-0.00018049,0.00070715,0.03136496,0.00000005,0.00165232,0.00131 714,0.00034612,-0.00047043,-0.00089793,-0.00034518,-0.00047362,-0.0008 9778,0.00000687,0.20935285,-0.00000008,0.00002920,-0.00668145,-0.00056 959,-0.00032923,0.00192134,0.00056935,-0.00033429,0.00191930,0.0000134 0,0.04805094,0.05016437,-0.00061873,-0.00007999,-0.00042338,-0.0001665 0,0.00035146,-0.00113107,0.00144340,-0.00036180,0.00114056,0.00205149, 0.00091089,0.00052978,0.16485005,0.00008925,-0.00000948,0.00106255,0.0 0018677,-0.00046273,-0.00016352,-0.00036181,0.00102575,-0.00065876,0.0 1633375,-0.00790544,0.00553525,-0.07707447,0.07586774,-0.00000033,0.00 065790,0.00192134,-0.00057418,-0.00032593,0.00191930,0.00002533,-0.000 01453,-0.00668145,0.00505220,-0.00230517,0.00437010,0.04160667,-0.0240 3707,0.05016425,-0.00062174,0.00007606,0.00042392,0.00144349,0.0003617 6,-0.00114079,-0.00016580,-0.00035075,0.00113189,0.00205094,-0.0009112 1,-0.00052977,-0.01288342,-0.00771111,0.00452878,0.16486196,-0.0000886 3,-0.00000750,0.00106130,0.00036174,0.00102566,-0.00065837,-0.00018151 ,-0.00046241,-0.00016463,-0.01633407,-0.00790489,0.00552792,0.00771175 ,0.00702943,-0.00322642,0.07706760,0.07585583,0.00000483,0.00066022,0. 00191930,-0.00002524,-0.00001467,-0.00668145,0.00056992,-0.00032867,0. 00192135,-0.00505855,-0.00230882,0.00437010,-0.00452243,-0.00322275,0. 00437013,-0.04162007,-0.02401385,0.05016425,-0.06391590,-0.00001225,0. 00000360,-0.29895564,-0.13568760,0.12154575,-0.29893392,0.13570072,-0. 12154935,0.00042412,0.00000016,-0.00000177,0.00038454,0.00002227,-0.02 206125,0.00038547,-0.00002355,0.02206303,0.71396540,-0.00001283,-0.377 28717,-0.14035128,-0.13568794,-0.14224811,0.07017842,0.13569990,-0.142 26983,0.07017218,0.00000091,0.00037136,-0.02547477,0.00002345,0.000411 44,0.01273938,-0.00002324,0.00041052,0.01273630,0.,0.71396521,0.000007 76,-0.11189283,-0.08622464,0.09689816,0.05595285,-0.08622432,-0.096905 92,0.05593940,-0.08622432,0.00000150,-0.00156808,-0.01414577,-0.001357 72,0.00078179,-0.01414635,0.00135622,0.00078438,-0.01414635,0.,0.00000 254,0.35742313,0.00072368,0.00000099,0.00000004,0.00166267,0.00054509, 0.02011551,0.00166439,-0.00054014,-0.02011555,-0.03639511,-0.00000771, -0.00001132,-0.15505999,0.06851539,-0.02857690,-0.15507005,-0.06851338 ,0.02858822,-0.05335427,-0.00000025,0.,0.39582746,-0.00000297,0.001976 40,-0.02322763,0.00054112,0.00103780,0.01161385,-0.00054409,0.00103608 ,0.01161378,-0.00000391,-0.19462210,-0.03300479,0.06851918,-0.07595686 ,0.01651173,-0.06850958,-0.07594680,0.01649213,0.00000025,-0.05335277, 0.00000257,0.,0.39582836,-0.00000126,-0.00269144,-0.00483367,0.0023315 8,0.00134473,-0.00483357,-0.00233032,0.00134692,-0.00483357,-0.0000074 1,-0.04138921,-0.04191772,-0.03584230,0.02070182,-0.04191678,0.0358497 1,0.02068898,-0.04191678,0.,-0.00000289,-0.05631007,0.,-0.00000072,0.1 9655978||0.00000036,-0.00000429,0.00004064,0.00000374,0.00000251,0.000 04045,-0.00000410,0.00000189,0.00004045,-0.00000133,0.00001630,0.00003 776,0.00001513,-0.00000701,0.00003781,-0.00001380,-0.00000932,0.000037 81,0.,-0.00000004,0.00000788,0.,-0.00000005,-0.00024280|||@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 13:38:27 2018.