Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5564. 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 16-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am8616\Chemistry 2nd Year Labs\Computational\3rdyearla b\am8616_nh3bh3_freq_2_redo_c3v.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; ----------------------------------- BH3NH3 frequency and MOs 2 redo c3v ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0.95076 1.0968 H -0.82338 -0.47538 1.0968 H 0.82338 -0.47538 1.0968 H 0. -1.17099 -1.24175 H -1.0141 0.58549 -1.24175 H 1.0141 0.58549 -1.24175 N 0. 0. 0.73127 B 0. 0. -0.9368 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 0.950758 1.096800 2 1 0 -0.823381 -0.475379 1.096800 3 1 0 0.823381 -0.475379 1.096800 4 1 0 0.000000 -1.170987 -1.241747 5 1 0 -1.014105 0.585494 -1.241747 6 1 0 1.014105 0.585494 -1.241747 7 7 0 0.000000 0.000000 0.731265 8 5 0 0.000000 0.000000 -0.936803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646761 0.000000 3 H 1.646761 1.646761 0.000000 4 H 3.157626 2.575000 2.575000 0.000000 5 H 2.575000 2.575000 3.157626 2.028209 0.000000 6 H 2.575000 3.157626 2.575000 2.028209 2.028209 7 N 1.018605 1.018605 1.018605 2.294338 2.294338 8 B 2.244879 2.244879 2.244879 1.210042 1.210042 6 7 8 6 H 0.000000 7 N 2.294338 0.000000 8 B 1.210042 1.668068 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950758 1.096800 2 1 0 -0.823381 -0.475379 1.096800 3 1 0 0.823381 -0.475379 1.096800 4 1 0 0.000000 -1.170987 -1.241747 5 1 0 -1.014105 0.585494 -1.241747 6 1 0 1.014105 0.585494 -1.241747 7 7 0 0.000000 0.000000 0.731265 8 5 0 0.000000 0.000000 -0.936803 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4683718 17.4992497 17.4992497 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4349396682 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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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 (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2246901207 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 symmetry-blocked form, NReq=2562281. 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= 7.00D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.68D-09 3.38D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.89D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.48D-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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22064 Alpha virt. eigenvalues -- 0.22064 0.24956 0.45501 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44798 2.69151 2.69151 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90641 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21876 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11334 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00022 0.00012 0.13830 0.27403 0.00000 2 2S -0.00040 0.00134 0.01201 0.15459 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.01217 4 3PY 0.00008 -0.00013 -0.01846 -0.00935 0.00000 5 3PZ 0.00003 -0.00023 -0.00528 -0.00654 0.00000 6 2 H 1S 0.00022 0.00012 0.13830 -0.13701 -0.23732 7 2S -0.00040 0.00134 0.01201 -0.07729 -0.13388 8 3PX -0.00007 0.00011 0.01599 -0.00932 -0.00397 9 3PY -0.00004 0.00007 0.00923 0.00679 -0.00932 10 3PZ 0.00003 -0.00023 -0.00528 0.00327 0.00567 11 3 H 1S 0.00022 0.00012 0.13830 -0.13701 0.23732 12 2S -0.00040 0.00134 0.01201 -0.07729 0.13388 13 3PX 0.00007 -0.00011 -0.01599 0.00932 -0.00397 14 3PY -0.00004 0.00007 0.00923 0.00679 0.00932 15 3PZ 0.00003 -0.00023 -0.00528 0.00327 -0.00567 16 4 H 1S 0.00004 -0.00063 0.00783 -0.02018 0.00000 17 2S 0.00008 0.00507 0.00792 -0.01935 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00091 19 3PY 0.00001 0.00030 0.00134 -0.00045 0.00000 20 3PZ -0.00002 0.00009 0.00083 -0.00059 0.00000 21 5 H 1S 0.00004 -0.00063 0.00783 0.01009 -0.01748 22 2S 0.00008 0.00507 0.00792 0.00967 -0.01675 23 3PX 0.00001 0.00026 0.00116 0.00059 -0.00011 24 3PY -0.00001 -0.00015 -0.00067 0.00057 0.00059 25 3PZ -0.00002 0.00009 0.00083 0.00030 -0.00051 26 6 H 1S 0.00004 -0.00063 0.00783 0.01009 0.01748 27 2S 0.00008 0.00507 0.00792 0.00967 0.01675 28 3PX -0.00001 -0.00026 -0.00116 -0.00059 -0.00011 29 3PY -0.00001 -0.00015 -0.00067 0.00057 -0.00059 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 0.42801 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.49483 34 2PY 0.00000 0.00000 0.00000 0.49483 0.00000 35 2PZ 0.00085 0.00036 0.06394 0.00000 0.00000 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.25310 38 3PY 0.00000 0.00000 0.00000 0.25310 0.00000 39 3PZ -0.00033 -0.00170 0.02086 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 0.00000 0.01945 45 4YZ 0.00000 0.00000 0.00000 0.01945 0.00000 46 8 B 1S -0.00001 0.99298 -0.02703 0.00000 0.00000 47 2S -0.00017 0.05630 0.03784 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.04741 49 2PY 0.00000 0.00000 0.00000 0.04741 0.00000 50 2PZ 0.00021 0.00146 0.04152 0.00000 0.00000 51 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 -0.00181 53 3PY 0.00000 0.00000 0.00000 -0.00181 0.00000 54 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 55 4XX 0.00000 -0.00921 -0.00343 0.00079 0.00000 56 4YY 0.00000 -0.00921 -0.00343 -0.00079 0.00000 57 4ZZ 0.00046 -0.00924 0.01344 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00091 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00730 60 4YZ 0.00000 0.00000 0.00000 0.00730 0.00000 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S 0.06601 0.04112 0.00000 -0.06625 -0.06482 2 2S 0.03295 0.06123 0.00000 -0.06972 -0.84307 3 3PX 0.00000 0.00000 -0.00172 0.00000 0.00000 4 3PY -0.00612 -0.00294 0.00000 0.00110 -0.01190 5 3PZ 0.00819 0.00995 0.00000 -0.00226 -0.00242 6 2 H 1S 0.06601 0.04112 0.05738 0.03313 -0.06482 7 2S 0.03295 0.06123 0.06038 0.03486 -0.84307 8 3PX 0.00530 0.00254 0.00039 0.00122 0.01031 9 3PY 0.00306 0.00147 0.00122 -0.00102 0.00595 10 3PZ 0.00819 0.00995 0.00196 0.00113 -0.00242 11 3 H 1S 0.06601 0.04112 -0.05738 0.03313 -0.06482 12 2S 0.03295 0.06123 -0.06038 0.03486 -0.84307 13 3PX -0.00530 -0.00254 0.00039 -0.00122 -0.01031 14 3PY 0.00306 0.00147 -0.00122 -0.00102 0.00595 15 3PZ 0.00819 0.00995 -0.00196 0.00113 -0.00242 16 4 H 1S -0.10019 0.13724 0.00000 -0.27187 0.01760 17 2S -0.07595 0.14668 0.00000 -0.31811 -0.10497 18 3PX 0.00000 0.00000 0.00542 0.00000 0.00000 19 3PY -0.00732 0.00599 0.00000 -0.00558 0.00167 20 3PZ -0.00295 -0.00065 0.00000 -0.00495 -0.00460 21 5 H 1S -0.10019 0.13724 -0.23544 0.13593 0.01760 22 2S -0.07595 0.14668 -0.27549 0.15906 -0.10497 23 3PX -0.00634 0.00519 -0.00283 0.00477 0.00144 24 3PY 0.00366 -0.00299 0.00477 0.00267 -0.00083 25 3PZ -0.00295 -0.00065 -0.00429 0.00248 -0.00460 26 6 H 1S -0.10019 0.13724 0.23544 0.13593 0.01760 27 2S -0.07595 0.14668 0.27549 0.15906 -0.10497 28 3PX 0.00634 -0.00519 -0.00283 -0.00477 -0.00144 29 3PY 0.00366 -0.00299 -0.00477 0.00267 -0.00083 30 3PZ -0.00295 -0.00065 0.00429 0.00248 -0.00460 31 7 N 1S 0.01264 0.05033 0.00000 0.00000 -0.13142 32 2S -0.02581 -0.12067 0.00000 0.00000 0.19938 33 2PX 0.00000 0.00000 -0.07188 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.07188 0.00000 35 2PZ 0.39115 0.38006 0.00000 0.00000 0.16052 36 3S -0.05280 -0.22895 0.00000 0.00000 1.77328 37 3PX 0.00000 0.00000 -0.02332 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.02332 0.00000 39 3PZ 0.24652 0.25603 0.00000 0.00000 0.30134 40 4XX 0.00144 -0.00033 0.00000 0.00554 -0.04114 41 4YY 0.00144 -0.00033 0.00000 -0.00554 -0.04114 42 4ZZ -0.00291 0.01054 0.00000 0.00000 -0.02853 43 4XY 0.00000 0.00000 0.00640 0.00000 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 0.16043 -0.09551 0.00000 0.00000 -0.01378 47 2S -0.24181 0.16417 0.00000 0.00000 0.01916 48 2PX 0.00000 0.00000 0.37435 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.37435 0.00000 50 2PZ -0.07408 -0.23494 0.00000 0.00000 -0.11811 51 3S -0.15364 0.13997 0.00000 0.00000 0.21158 52 3PX 0.00000 0.00000 0.15727 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.15727 0.00000 54 3PZ -0.01271 -0.04996 0.00000 0.00000 -0.22366 55 4XX 0.00312 0.01772 0.00000 0.02099 -0.00123 56 4YY 0.00312 0.01772 0.00000 -0.02099 -0.00123 57 4ZZ -0.01028 -0.03164 0.00000 0.00000 -0.00569 58 4XY 0.00000 0.00000 0.02424 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00596 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00596 0.00000 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10580 0.10580 0.18568 0.22064 0.22064 1 1 H 1S 0.13876 0.00000 -0.04232 0.00000 -0.05440 2 2S 1.57183 0.00000 -0.43320 0.00000 -0.10329 3 3PX 0.00000 0.00817 0.00000 -0.00143 0.00000 4 3PY 0.00463 0.00000 -0.00205 0.00000 -0.00099 5 3PZ 0.00572 0.00000 0.00399 0.00000 -0.01848 6 2 H 1S -0.06938 0.12017 -0.04232 0.04711 0.02720 7 2S -0.78592 1.36125 -0.43320 0.08945 0.05164 8 3PX 0.00554 -0.00143 0.00178 -0.00110 0.00019 9 3PY -0.00497 -0.00554 0.00103 0.00019 -0.00132 10 3PZ -0.00286 0.00495 0.00399 0.01600 0.00924 11 3 H 1S -0.06938 -0.12017 -0.04232 -0.04711 0.02720 12 2S -0.78592 -1.36125 -0.43320 -0.08945 0.05164 13 3PX -0.00554 -0.00143 -0.00178 -0.00110 -0.00019 14 3PY -0.00497 0.00554 0.00103 -0.00019 -0.00132 15 3PZ -0.00286 -0.00495 0.00399 -0.01600 0.00924 16 4 H 1S -0.00730 0.00000 0.04528 0.00000 0.10418 17 2S 0.02724 0.00000 0.31444 0.00000 1.89443 18 3PX 0.00000 -0.00215 0.00000 0.01725 0.00000 19 3PY 0.00041 0.00000 -0.00391 0.00000 -0.00004 20 3PZ 0.00358 0.00000 0.01322 0.00000 -0.00017 21 5 H 1S 0.00365 0.00632 0.04528 0.09023 -0.05209 22 2S -0.01362 -0.02359 0.31444 1.64063 -0.94722 23 3PX 0.00075 -0.00085 -0.00338 0.00428 0.00749 24 3PY 0.00172 -0.00075 0.00195 0.00749 0.01292 25 3PZ -0.00179 -0.00310 0.01322 -0.00015 0.00009 26 6 H 1S 0.00365 -0.00632 0.04528 -0.09023 -0.05209 27 2S -0.01362 0.02359 0.31444 -1.64063 -0.94722 28 3PX -0.00075 -0.00085 0.00338 0.00428 -0.00749 29 3PY 0.00172 0.00075 0.00195 -0.00749 0.01292 30 3PZ -0.00179 0.00310 0.01322 0.00015 0.00009 31 7 N 1S 0.00000 0.00000 0.02416 0.00000 0.00000 32 2S 0.00000 0.00000 -0.04945 0.00000 0.00000 33 2PX 0.00000 0.41470 0.00000 -0.00566 0.00000 34 2PY -0.41470 0.00000 0.00000 0.00000 -0.00566 35 2PZ 0.00000 0.00000 0.33384 0.00000 0.00000 36 3S 0.00000 0.00000 -0.17940 0.00000 0.00000 37 3PX 0.00000 0.99877 0.00000 -0.19377 0.00000 38 3PY -0.99877 0.00000 0.00000 0.00000 -0.19377 39 3PZ 0.00000 0.00000 0.80211 0.00000 0.00000 40 4XX -0.01256 0.00000 -0.00650 0.00000 0.00180 41 4YY 0.01256 0.00000 -0.00650 0.00000 -0.00180 42 4ZZ 0.00000 0.00000 0.03138 0.00000 0.00000 43 4XY 0.00000 0.01450 0.00000 0.00208 0.00000 44 4XZ 0.00000 -0.00071 0.00000 -0.03556 0.00000 45 4YZ 0.00071 0.00000 0.00000 0.00000 -0.03556 46 8 B 1S 0.00000 0.00000 -0.03311 0.00000 0.00000 47 2S 0.00000 0.00000 0.02364 0.00000 0.00000 48 2PX 0.00000 0.03245 0.00000 0.30284 0.00000 49 2PY -0.03245 0.00000 0.00000 0.00000 0.30284 50 2PZ 0.00000 0.00000 0.36096 0.00000 0.00000 51 3S 0.00000 0.00000 0.16970 0.00000 0.00000 52 3PX 0.00000 -0.14045 0.00000 1.89342 0.00000 53 3PY 0.14045 0.00000 0.00000 0.00000 1.89342 54 3PZ 0.00000 0.00000 1.36275 0.00000 0.00000 55 4XX -0.00413 0.00000 0.01402 0.00000 -0.01681 56 4YY 0.00413 0.00000 0.01402 0.00000 0.01681 57 4ZZ 0.00000 0.00000 -0.00821 0.00000 0.00000 58 4XY 0.00000 0.00477 0.00000 -0.01941 0.00000 59 4XZ 0.00000 0.00618 0.00000 0.01424 0.00000 60 4YZ -0.00618 0.00000 0.00000 0.00000 0.01424 16 17 18 19 20 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.24956 0.45501 0.45501 0.47856 0.65294 1 1 H 1S -0.00704 -0.14162 0.00000 0.11974 -0.70979 2 2S -0.04264 -0.10781 0.00000 -0.16125 0.23749 3 3PX 0.00000 0.00000 0.01614 0.00000 0.00000 4 3PY 0.00587 -0.00962 0.00000 0.01537 0.00995 5 3PZ 0.00773 -0.02903 0.00000 -0.03040 0.00553 6 2 H 1S -0.00704 0.07081 0.12265 0.11974 0.35490 7 2S -0.04264 0.05390 0.09336 -0.16125 -0.11874 8 3PX -0.00508 -0.01115 -0.00318 -0.01331 -0.02416 9 3PY -0.00293 0.00970 -0.01115 -0.00769 0.05179 10 3PZ 0.00773 0.01451 0.02514 -0.03040 -0.00276 11 3 H 1S -0.00704 0.07081 -0.12265 0.11974 0.35490 12 2S -0.04264 0.05390 -0.09336 -0.16125 -0.11874 13 3PX 0.00508 0.01115 -0.00318 0.01331 0.02416 14 3PY -0.00293 0.00970 0.01115 -0.00769 0.05179 15 3PZ 0.00773 0.01451 -0.02514 -0.03040 -0.00276 16 4 H 1S 0.00252 0.25205 0.00000 0.08517 0.12666 17 2S -1.37646 0.09208 0.00000 -0.07359 -0.64834 18 3PX 0.00000 0.00000 0.00344 0.00000 0.00000 19 3PY 0.00430 0.03810 0.00000 0.01105 -0.01324 20 3PZ -0.00060 0.01107 0.00000 -0.00750 -0.04430 21 5 H 1S 0.00252 -0.12603 0.21828 0.08517 -0.06333 22 2S -1.37646 -0.04604 0.07974 -0.07359 0.32417 23 3PX 0.00372 -0.01501 0.02943 0.00957 -0.00254 24 3PY -0.00215 0.01210 -0.01501 -0.00552 -0.01764 25 3PZ -0.00060 -0.00554 0.00959 -0.00750 0.02215 26 6 H 1S 0.00252 -0.12603 -0.21828 0.08517 -0.06333 27 2S -1.37646 -0.04604 -0.07974 -0.07359 0.32417 28 3PX -0.00372 0.01501 0.02943 -0.00957 0.00254 29 3PY -0.00215 0.01210 0.01501 -0.00552 -0.01764 30 3PZ -0.00060 -0.00554 -0.00959 -0.00750 0.02215 31 7 N 1S 0.04561 0.00000 0.00000 -0.00821 0.00000 32 2S -0.07648 0.00000 0.00000 0.15543 0.00000 33 2PX 0.00000 0.00000 0.05616 0.00000 0.00000 34 2PY 0.00000 0.05616 0.00000 0.00000 -0.38438 35 2PZ 0.09039 0.00000 0.00000 -0.05149 0.00000 36 3S -0.59494 0.00000 0.00000 -0.50759 0.00000 37 3PX 0.00000 0.00000 -0.06532 0.00000 0.00000 38 3PY 0.00000 -0.06532 0.00000 0.00000 1.17185 39 3PZ 0.54157 0.00000 0.00000 -0.09147 0.00000 40 4XX 0.00356 0.03141 0.00000 0.07585 0.13646 41 4YY 0.00356 -0.03141 0.00000 0.07585 -0.13646 42 4ZZ 0.04105 0.00000 0.00000 -0.10741 0.00000 43 4XY 0.00000 0.00000 0.03627 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.02227 0.00000 0.00000 45 4YZ 0.00000 -0.02227 0.00000 0.00000 -0.08018 46 8 B 1S -0.19484 0.00000 0.00000 0.00082 0.00000 47 2S 0.29662 0.00000 0.00000 -0.21440 0.00000 48 2PX 0.00000 0.00000 -0.99407 0.00000 0.00000 49 2PY 0.00000 -0.99407 0.00000 0.00000 0.20824 50 2PZ 0.02157 0.00000 0.00000 -1.11196 0.00000 51 3S 3.13735 0.00000 0.00000 0.42982 0.00000 52 3PX 0.00000 0.00000 1.36094 0.00000 0.00000 53 3PY 0.00000 1.36094 0.00000 0.00000 -1.04346 54 3PZ 0.04469 0.00000 0.00000 1.28549 0.00000 55 4XX 0.03482 -0.03359 0.00000 -0.00084 0.01907 56 4YY 0.03482 0.03359 0.00000 -0.00084 -0.01907 57 4ZZ 0.03510 0.00000 0.00000 -0.02944 0.00000 58 4XY 0.00000 0.00000 -0.03879 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.01365 0.00000 0.00000 60 4YZ 0.00000 0.01365 0.00000 0.00000 0.13389 21 22 23 24 25 (E)--V (A1)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.65294 0.66862 0.78872 0.80133 0.80133 1 1 H 1S 0.00000 0.18917 -0.54929 0.00000 -0.48189 2 2S 0.00000 0.04832 0.26695 0.00000 1.64282 3 3PX 0.06574 0.00000 0.00000 -0.03401 0.00000 4 3PY 0.00000 -0.00337 -0.07788 0.00000 -0.14382 5 3PZ 0.00000 -0.03253 -0.00984 0.00000 -0.06621 6 2 H 1S 0.61470 0.18917 -0.54929 -0.41733 0.24095 7 2S -0.20567 0.04832 0.26695 1.42273 -0.82141 8 3PX 0.02390 0.00291 0.06745 0.09936 -0.07700 9 3PY -0.02416 0.00168 0.03894 0.07700 -0.01045 10 3PZ -0.00479 -0.03253 -0.00984 -0.05734 0.03310 11 3 H 1S -0.61470 0.18917 -0.54929 0.41733 0.24095 12 2S 0.20567 0.04832 0.26695 -1.42273 -0.82141 13 3PX 0.02390 -0.00291 -0.06745 0.09936 0.07700 14 3PY 0.02416 0.00168 0.03894 -0.07700 -0.01045 15 3PZ 0.00479 -0.03253 -0.00984 0.05734 0.03310 16 4 H 1S 0.00000 -0.21646 -0.25799 0.00000 -0.10519 17 2S 0.00000 -0.58777 -0.27876 0.00000 0.03297 18 3PX -0.01911 0.00000 0.00000 0.00324 0.00000 19 3PY 0.00000 0.00455 0.01528 0.00000 -0.00225 20 3PZ 0.00000 0.01377 -0.00521 0.00000 0.02875 21 5 H 1S 0.10969 -0.21646 -0.25799 0.09110 0.05260 22 2S -0.56148 -0.58777 -0.27876 -0.02856 -0.01649 23 3PX -0.01471 0.00394 0.01323 0.00250 -0.00043 24 3PY -0.00254 -0.00228 -0.00764 0.00043 -0.00299 25 3PZ -0.03837 0.01377 -0.00521 -0.02490 -0.01438 26 6 H 1S -0.10969 -0.21646 -0.25799 -0.09110 0.05260 27 2S 0.56148 -0.58777 -0.27876 0.02856 -0.01649 28 3PX -0.01471 -0.00394 -0.01323 0.00250 0.00043 29 3PY 0.00254 -0.00228 -0.00764 -0.00043 -0.00299 30 3PZ 0.03837 0.01377 -0.00521 0.02490 -0.01438 31 7 N 1S 0.00000 0.02549 -0.04287 0.00000 0.00000 32 2S 0.00000 -0.15098 0.56196 0.00000 0.00000 33 2PX -0.38438 0.00000 0.00000 -0.85581 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.85581 35 2PZ 0.00000 0.70013 0.03072 0.00000 0.00000 36 3S 0.00000 -0.22928 -1.26358 0.00000 0.00000 37 3PX 1.17185 0.00000 0.00000 1.54189 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -1.54189 39 3PZ 0.00000 -0.97346 0.61272 0.00000 0.00000 40 4XX 0.00000 0.01024 -0.02226 0.00000 0.15389 41 4YY 0.00000 0.01024 -0.02226 0.00000 -0.15389 42 4ZZ 0.00000 -0.09730 0.14370 0.00000 0.00000 43 4XY 0.15757 0.00000 0.00000 -0.17770 0.00000 44 4XZ -0.08018 0.00000 0.00000 0.12924 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.12924 46 8 B 1S 0.00000 -0.10329 -0.05773 0.00000 0.00000 47 2S 0.00000 -1.00561 -0.75703 0.00000 0.00000 48 2PX 0.20824 0.00000 0.00000 -0.09664 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.09664 50 2PZ 0.00000 0.05292 -0.26076 0.00000 0.00000 51 3S 0.00000 2.33552 2.21993 0.00000 0.00000 52 3PX -1.04346 0.00000 0.00000 0.06914 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 -0.06914 54 3PZ 0.00000 -0.47157 0.59537 0.00000 0.00000 55 4XX 0.00000 -0.03204 -0.09007 0.00000 0.02470 56 4YY 0.00000 -0.03204 -0.09007 0.00000 -0.02470 57 4ZZ 0.00000 -0.19785 0.13240 0.00000 0.00000 58 4XY 0.02202 0.00000 0.00000 -0.02852 0.00000 59 4XZ 0.13389 0.00000 0.00000 -0.00255 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00255 26 27 28 29 30 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.88737 0.95655 0.95655 0.99942 1.18498 1 1 H 1S 0.13029 0.00000 -0.09219 -0.11554 0.00000 2 2S -1.08028 0.00000 -0.31714 0.07462 0.00000 3 3PX 0.00000 0.04123 0.00000 0.00000 -0.18987 4 3PY 0.06830 0.00000 0.02121 -0.01535 0.00000 5 3PZ 0.01332 0.00000 -0.00420 -0.02322 0.00000 6 2 H 1S 0.13029 0.07984 0.04610 -0.11554 -0.08113 7 2S -1.08028 0.27465 0.15857 0.07462 -0.10734 8 3PX -0.05915 0.02621 -0.00867 0.01329 -0.01980 9 3PY -0.03415 -0.00867 0.03622 0.00768 0.09819 10 3PZ 0.01332 0.00363 0.00210 -0.02322 0.11183 11 3 H 1S 0.13029 -0.07984 0.04610 -0.11554 0.08113 12 2S -1.08028 -0.27465 0.15857 0.07462 0.10734 13 3PX 0.05915 0.02621 0.00867 -0.01329 -0.01980 14 3PY -0.03415 0.00867 0.03622 0.00768 -0.09819 15 3PZ 0.01332 -0.00363 0.00210 -0.02322 -0.11183 16 4 H 1S -0.19563 0.00000 -0.81978 0.57105 0.00000 17 2S -0.67229 0.00000 1.77221 -1.61116 0.00000 18 3PX 0.00000 -0.04731 0.00000 0.00000 -0.09723 19 3PY -0.00035 0.00000 0.06765 -0.05662 0.00000 20 3PZ -0.00312 0.00000 0.01234 0.00290 0.00000 21 5 H 1S -0.19563 -0.70995 0.40989 0.57105 -0.06696 22 2S -0.67229 1.53478 -0.88611 -1.61116 0.07722 23 3PX -0.00030 0.03891 -0.04978 -0.04903 0.00661 24 3PY 0.00018 -0.04978 -0.01857 0.02831 -0.05995 25 3PZ -0.00312 0.01069 -0.00617 0.00290 -0.09209 26 6 H 1S -0.19563 0.70995 0.40989 0.57105 0.06696 27 2S -0.67229 -1.53478 -0.88611 -1.61116 -0.07722 28 3PX 0.00030 0.03891 0.04978 0.04903 0.00661 29 3PY 0.00018 0.04978 -0.01857 0.02831 0.05995 30 3PZ -0.00312 -0.01069 -0.00617 0.00290 0.09209 31 7 N 1S 0.01408 0.00000 0.00000 -0.01121 0.00000 32 2S -0.73948 0.00000 0.00000 0.30359 0.00000 33 2PX 0.00000 -0.14361 0.00000 0.00000 0.07821 34 2PY 0.00000 0.00000 -0.14361 0.00000 0.00000 35 2PZ -0.63366 0.00000 0.00000 -0.10349 0.00000 36 3S 1.37343 0.00000 0.00000 -0.90109 0.00000 37 3PX 0.00000 0.38961 0.00000 0.00000 -0.31030 38 3PY 0.00000 0.00000 0.38961 0.00000 0.00000 39 3PZ 1.97001 0.00000 0.00000 0.38032 0.00000 40 4XX -0.04597 0.00000 0.04935 0.03859 0.00000 41 4YY -0.04597 0.00000 -0.04935 0.03859 0.00000 42 4ZZ -0.11946 0.00000 0.00000 -0.00982 0.00000 43 4XY 0.00000 0.05698 0.00000 0.00000 -0.25621 44 4XZ 0.00000 0.07101 0.00000 0.00000 -0.37143 45 4YZ 0.00000 0.00000 0.07101 0.00000 0.00000 46 8 B 1S -0.08732 0.00000 0.00000 0.02238 0.00000 47 2S -1.38961 0.00000 0.00000 -1.68261 0.00000 48 2PX 0.00000 -0.59846 0.00000 0.00000 -0.07491 49 2PY 0.00000 0.00000 -0.59846 0.00000 0.00000 50 2PZ -0.03181 0.00000 0.00000 0.29451 0.00000 51 3S 4.21716 0.00000 0.00000 4.48856 0.00000 52 3PX 0.00000 1.33452 0.00000 0.00000 0.10837 53 3PY 0.00000 0.00000 1.33452 0.00000 0.00000 54 3PZ 0.85769 0.00000 0.00000 -0.31719 0.00000 55 4XX -0.06601 0.00000 0.33016 0.13199 0.00000 56 4YY -0.06601 0.00000 -0.33016 0.13199 0.00000 57 4ZZ 0.08363 0.00000 0.00000 -0.17500 0.00000 58 4XY 0.00000 0.38124 0.00000 0.00000 0.27161 59 4XZ 0.00000 -0.16766 0.00000 0.00000 0.57184 60 4YZ 0.00000 0.00000 -0.16766 0.00000 0.00000 31 32 33 34 35 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 1.18498 1.44147 1.54901 1.54901 1.66068 1 1 H 1S 0.09368 -0.52001 0.00000 -0.18268 0.28367 2 2S 0.12394 -0.26032 0.00000 -0.14735 0.02258 3 3PX 0.00000 0.00000 -0.09429 0.00000 0.00000 4 3PY 0.03688 -0.01744 0.00000 0.13173 0.03276 5 3PZ -0.12912 -0.01927 0.00000 -0.31093 0.06946 6 2 H 1S -0.04684 -0.52001 0.15821 0.09134 0.28367 7 2S -0.06197 -0.26032 0.12761 0.07368 0.02258 8 3PX 0.09819 0.01510 0.07523 0.09787 -0.02837 9 3PY -0.13318 0.00872 0.09787 -0.03779 -0.01638 10 3PZ 0.06456 -0.01927 0.26927 0.15547 0.06946 11 3 H 1S -0.04684 -0.52001 -0.15821 0.09134 0.28367 12 2S -0.06197 -0.26032 -0.12761 0.07368 0.02258 13 3PX -0.09819 -0.01510 0.07523 -0.09787 0.02837 14 3PY -0.13318 0.00872 -0.09787 -0.03779 -0.01638 15 3PZ 0.06456 -0.01927 -0.26927 0.15547 0.06946 16 4 H 1S -0.07732 0.21642 0.00000 -0.14722 0.27585 17 2S 0.08916 0.41925 0.00000 -0.24260 -0.42647 18 3PX 0.00000 0.00000 0.04140 0.00000 0.00000 19 3PY 0.04122 -0.01109 0.00000 -0.03465 -0.04759 20 3PZ -0.10634 -0.02643 0.00000 0.22226 -0.08101 21 5 H 1S 0.03866 0.21642 -0.12750 0.07361 0.27585 22 2S -0.04458 0.41925 -0.21009 0.12130 -0.42647 23 3PX -0.05995 -0.00961 -0.01564 0.03293 -0.04122 24 3PY -0.06262 0.00555 0.03293 0.02239 0.02380 25 3PZ 0.05317 -0.02643 0.19248 -0.11113 -0.08101 26 6 H 1S 0.03866 0.21642 0.12750 0.07361 0.27585 27 2S -0.04458 0.41925 0.21009 0.12130 -0.42647 28 3PX 0.05995 0.00961 -0.01564 -0.03293 0.04122 29 3PY -0.06262 0.00555 -0.03293 0.02239 0.02380 30 3PZ 0.05317 -0.02643 -0.19248 -0.11113 -0.08101 31 7 N 1S 0.00000 -0.12499 0.00000 0.00000 0.08454 32 2S 0.00000 -1.67461 0.00000 0.00000 0.20725 33 2PX 0.00000 0.00000 -0.13439 0.00000 0.00000 34 2PY 0.07821 0.00000 0.00000 -0.13439 0.00000 35 2PZ 0.00000 0.33090 0.00000 0.00000 0.26101 36 3S 0.00000 4.73068 0.00000 0.00000 -1.56658 37 3PX 0.00000 0.00000 0.66207 0.00000 0.00000 38 3PY -0.31030 0.00000 0.00000 0.66207 0.00000 39 3PZ 0.00000 -0.89683 0.00000 0.00000 -0.02175 40 4XX -0.22188 -0.25747 0.00000 -0.21490 -0.07751 41 4YY 0.22188 -0.25747 0.00000 0.21490 -0.07751 42 4ZZ 0.00000 -0.27564 0.00000 0.00000 0.48626 43 4XY 0.00000 0.00000 -0.24814 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.42372 0.00000 0.00000 45 4YZ -0.37143 0.00000 0.00000 -0.42372 0.00000 46 8 B 1S 0.00000 0.08794 0.00000 0.00000 0.00348 47 2S 0.00000 0.46562 0.00000 0.00000 -0.76178 48 2PX 0.00000 0.00000 -0.01259 0.00000 0.00000 49 2PY -0.07491 0.00000 0.00000 -0.01259 0.00000 50 2PZ 0.00000 -0.39791 0.00000 0.00000 -0.07814 51 3S 0.00000 -2.99152 0.00000 0.00000 1.62303 52 3PX 0.00000 0.00000 -0.58572 0.00000 0.00000 53 3PY 0.10837 0.00000 0.00000 -0.58572 0.00000 54 3PZ 0.00000 -0.78123 0.00000 0.00000 0.58237 55 4XX 0.23522 -0.02018 0.00000 -0.25910 -0.34325 56 4YY -0.23522 -0.02018 0.00000 0.25910 -0.34325 57 4ZZ 0.00000 -0.02553 0.00000 0.00000 0.87995 58 4XY 0.00000 0.00000 -0.29918 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.47603 0.00000 0.00000 60 4YZ 0.57184 0.00000 0.00000 -0.47603 0.00000 36 37 38 39 40 (E)--V (E)--V (A2)--V (A2)--V (E)--V Eigenvalues -- 1.76070 1.76070 2.00515 2.08658 2.18092 1 1 H 1S 0.00000 0.05811 0.00000 0.00000 0.00000 2 2S 0.00000 -0.02620 0.00000 0.00000 0.00000 3 3PX -0.02876 0.00000 0.58644 -0.00132 -0.22258 4 3PY 0.00000 0.01988 0.00000 0.00000 0.00000 5 3PZ 0.00000 -0.08314 0.00000 0.00000 0.00000 6 2 H 1S -0.05032 -0.02905 0.00000 0.00000 0.61611 7 2S 0.02269 0.01310 0.00000 0.00000 -0.05590 8 3PX 0.00772 0.02106 -0.29322 0.00066 -0.35358 9 3PY 0.02106 -0.01660 0.50787 -0.00115 -0.07563 10 3PZ 0.07200 0.04157 0.00000 0.00000 -0.02468 11 3 H 1S 0.05032 -0.02905 0.00000 0.00000 -0.61611 12 2S -0.02269 0.01310 0.00000 0.00000 0.05590 13 3PX 0.00772 -0.02106 -0.29322 0.00066 -0.35358 14 3PY -0.02106 -0.01660 -0.50787 0.00115 0.07563 15 3PZ -0.07200 0.04157 0.00000 0.00000 0.02468 16 4 H 1S 0.00000 0.74192 0.00000 0.00000 0.00000 17 2S 0.00000 -0.16595 0.00000 0.00000 0.00000 18 3PX -0.20822 0.00000 0.00130 0.57816 -0.05545 19 3PY 0.00000 -0.20558 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.05229 0.00000 0.00000 0.00000 21 5 H 1S 0.64252 -0.37096 0.00000 0.00000 -0.02532 22 2S -0.14371 0.08297 0.00000 0.00000 -0.10486 23 3PX -0.20624 -0.00114 -0.00065 -0.28908 -0.03142 24 3PY -0.00114 -0.20756 -0.00112 -0.50070 -0.01387 25 3PZ 0.04529 -0.02615 0.00000 0.00000 -0.08002 26 6 H 1S -0.64252 -0.37096 0.00000 0.00000 0.02532 27 2S 0.14371 0.08297 0.00000 0.00000 0.10486 28 3PX -0.20624 0.00114 -0.00065 -0.28908 -0.03142 29 3PY 0.00114 -0.20756 0.00112 0.50070 0.01387 30 3PZ -0.04529 -0.02615 0.00000 0.00000 0.08002 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 0.01771 0.00000 0.00000 0.00000 -0.24248 34 2PY 0.00000 0.01771 0.00000 0.00000 0.00000 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 -0.12578 0.00000 0.00000 0.00000 0.86386 38 3PY 0.00000 -0.12578 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.02480 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.02480 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.02864 0.00000 0.00000 0.00000 -0.61779 44 4XZ -0.01357 0.00000 0.00000 0.00000 0.38248 45 4YZ 0.00000 -0.01357 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.12910 0.00000 0.00000 0.00000 -0.03441 49 2PY 0.00000 0.12910 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX 0.39509 0.00000 0.00000 0.00000 -0.28452 53 3PY 0.00000 0.39509 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.64113 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.64113 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.74031 0.00000 0.00000 0.00000 -0.08507 59 4XZ -0.40612 0.00000 0.00000 0.00000 -0.15727 60 4YZ 0.00000 -0.40612 0.00000 0.00000 0.00000 41 42 43 44 45 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.18092 2.27028 2.27028 2.29435 2.44309 1 1 H 1S -0.71142 0.00000 0.06597 -0.07908 0.00000 2 2S 0.06455 0.00000 -0.24537 -0.14065 0.00000 3 3PX 0.00000 0.27064 0.00000 0.00000 -0.39255 4 3PY -0.39725 0.00000 -0.20642 -0.03123 0.00000 5 3PZ 0.02849 0.00000 0.54173 -0.28319 0.00000 6 2 H 1S 0.35571 0.05713 -0.03298 -0.07908 0.03608 7 2S -0.03227 -0.21250 0.12269 -0.14065 0.20047 8 3PX -0.07563 0.22248 0.02781 0.02705 -0.10859 9 3PY -0.26625 -0.02781 -0.25459 0.01562 0.16395 10 3PZ -0.01425 0.46915 -0.27086 -0.28319 -0.27601 11 3 H 1S 0.35571 -0.05713 -0.03298 -0.07908 -0.03608 12 2S -0.03227 0.21250 0.12269 -0.14065 -0.20047 13 3PX 0.07563 0.22248 -0.02781 -0.02705 -0.10859 14 3PY -0.26625 0.02781 -0.25459 0.01562 -0.16395 15 3PZ -0.01425 -0.46915 -0.27086 -0.28319 0.27601 16 4 H 1S -0.02923 0.00000 -0.09128 0.06980 0.00000 17 2S -0.12108 0.00000 0.29383 -0.32745 0.00000 18 3PX 0.00000 0.11942 0.00000 0.00000 0.45859 19 3PY -0.02341 0.00000 -0.10911 -0.03413 0.00000 20 3PZ -0.09240 0.00000 0.52504 -0.16097 0.00000 21 5 H 1S 0.01462 0.07905 0.04564 0.06980 0.07859 22 2S 0.06054 -0.25446 -0.14691 -0.32745 -0.28259 23 3PX -0.01387 0.11169 -0.00446 -0.02955 0.13724 24 3PY -0.04744 0.00446 -0.11684 0.01706 0.18553 25 3PZ 0.04620 -0.45470 -0.26252 -0.16097 -0.38533 26 6 H 1S 0.01462 -0.07905 0.04564 0.06980 -0.07859 27 2S 0.06054 0.25446 -0.14691 -0.32745 0.28259 28 3PX 0.01387 0.11169 0.00446 0.02955 0.13724 29 3PY -0.04744 -0.00446 -0.11684 0.01706 -0.18553 30 3PZ 0.04620 0.45470 -0.26252 -0.16097 0.38533 31 7 N 1S 0.00000 0.00000 0.00000 0.06445 0.00000 32 2S 0.00000 0.00000 0.00000 0.27966 0.00000 33 2PX 0.00000 0.04806 0.00000 0.00000 0.04728 34 2PY -0.24248 0.00000 -0.04806 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.09330 0.00000 36 3S 0.00000 0.00000 0.00000 -1.53094 0.00000 37 3PX 0.00000 -0.32080 0.00000 0.00000 0.57712 38 3PY 0.86386 0.00000 0.32080 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 1.59798 0.00000 40 4XX -0.53502 0.00000 0.08492 0.43256 0.00000 41 4YY 0.53502 0.00000 -0.08492 0.43256 0.00000 42 4ZZ 0.00000 0.00000 0.00000 -0.74626 0.00000 43 4XY 0.00000 -0.09806 0.00000 0.00000 0.13667 44 4XZ 0.00000 0.34051 0.00000 0.00000 -0.34105 45 4YZ 0.38248 0.00000 -0.34051 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 -0.09086 0.00000 47 2S 0.00000 0.00000 0.00000 0.25096 0.00000 48 2PX 0.00000 0.08813 0.00000 0.00000 -0.14085 49 2PY -0.03441 0.00000 -0.08813 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.64700 0.00000 51 3S 0.00000 0.00000 0.00000 2.00735 0.00000 52 3PX 0.00000 -0.29799 0.00000 0.00000 -0.44400 53 3PY -0.28452 0.00000 0.29799 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.80087 0.00000 55 4XX -0.07367 0.00000 0.00085 -0.42739 0.00000 56 4YY 0.07367 0.00000 -0.00085 -0.42739 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.67589 0.00000 58 4XY 0.00000 -0.00099 0.00000 0.00000 0.16214 59 4XZ 0.00000 -0.15436 0.00000 0.00000 -0.45262 60 4YZ -0.15727 0.00000 0.15436 0.00000 0.00000 46 47 48 49 50 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.44309 2.44798 2.69151 2.69151 2.72447 1 1 H 1S -0.04166 -0.05077 0.00000 -0.00152 -0.00276 2 2S -0.23148 0.04810 0.00000 0.24791 -0.18840 3 3PX 0.00000 0.00000 0.22408 0.00000 0.00000 4 3PY -0.01394 -0.02212 0.00000 -0.12550 0.27186 5 3PZ 0.31871 0.01128 0.00000 -0.14030 -0.58588 6 2 H 1S 0.02083 -0.05077 0.00132 0.00076 -0.00276 7 2S 0.11574 0.04810 -0.21470 -0.12395 -0.18840 8 3PX 0.16395 0.01916 -0.03811 -0.15137 -0.23544 9 3PY -0.29790 0.01106 -0.15137 0.13669 -0.13593 10 3PZ -0.15936 0.01128 0.12150 0.07015 -0.58588 11 3 H 1S 0.02083 -0.05077 -0.00132 0.00076 -0.00276 12 2S 0.11574 0.04810 0.21470 -0.12395 -0.18840 13 3PX -0.16395 -0.01916 -0.03811 0.15137 0.23544 14 3PY -0.29790 0.01106 0.15137 0.13669 -0.13593 15 3PZ -0.15936 0.01128 -0.12150 0.07015 -0.58588 16 4 H 1S 0.09075 0.06257 0.00000 0.07670 -0.02202 17 2S -0.32631 -0.03331 0.00000 -0.37984 0.03575 18 3PX 0.00000 0.00000 0.71292 0.00000 0.00000 19 3PY 0.03012 -0.19317 0.00000 -0.22903 0.03672 20 3PZ -0.44494 0.56964 0.00000 0.33148 0.07848 21 5 H 1S -0.04538 0.06257 0.06642 -0.03835 -0.02202 22 2S 0.16315 -0.03331 -0.32895 0.18992 0.03575 23 3PX 0.18553 -0.16729 0.00646 0.40787 0.03180 24 3PY 0.35147 0.09659 0.40787 0.47743 -0.01836 25 3PZ 0.22247 0.56964 0.28707 -0.16574 0.07848 26 6 H 1S -0.04538 0.06257 -0.06642 -0.03835 -0.02202 27 2S 0.16315 -0.03331 0.32895 0.18992 0.03575 28 3PX -0.18553 0.16729 0.00646 -0.40787 -0.03180 29 3PY 0.35147 0.09659 -0.40787 0.47743 -0.01836 30 3PZ 0.22247 0.56964 -0.28707 -0.16574 0.07848 31 7 N 1S 0.00000 -0.01394 0.00000 0.00000 -0.02850 32 2S 0.00000 -0.05335 0.00000 0.00000 0.05448 33 2PX 0.00000 0.00000 -0.11929 0.00000 0.00000 34 2PY 0.04728 0.00000 0.00000 -0.11929 0.00000 35 2PZ 0.00000 0.03548 0.00000 0.00000 -0.01479 36 3S 0.00000 0.35613 0.00000 0.00000 0.37281 37 3PX 0.00000 0.00000 -0.21921 0.00000 0.00000 38 3PY 0.57712 0.00000 0.00000 -0.21921 0.00000 39 3PZ 0.00000 -0.07234 0.00000 0.00000 0.69104 40 4XX 0.11836 0.05694 0.00000 -0.13109 -0.38592 41 4YY -0.11836 0.05694 0.00000 0.13109 -0.38592 42 4ZZ 0.00000 -0.26545 0.00000 0.00000 0.61809 43 4XY 0.00000 0.00000 -0.15137 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.04804 0.00000 0.00000 45 4YZ -0.34105 0.00000 0.00000 0.04804 0.00000 46 8 B 1S 0.00000 0.00129 0.00000 0.00000 -0.01070 47 2S 0.00000 0.23590 0.00000 0.00000 0.23147 48 2PX 0.00000 0.00000 -0.09994 0.00000 0.00000 49 2PY -0.14085 0.00000 0.00000 -0.09994 0.00000 50 2PZ 0.00000 -0.06358 0.00000 0.00000 0.00380 51 3S 0.00000 -0.31278 0.00000 0.00000 0.18532 52 3PX 0.00000 0.00000 -0.37485 0.00000 0.00000 53 3PY -0.44400 0.00000 0.00000 -0.37485 0.00000 54 3PZ 0.00000 -0.42408 0.00000 0.00000 0.07139 55 4XX 0.14041 -0.20803 0.00000 0.38788 -0.07659 56 4YY -0.14041 -0.20803 0.00000 -0.38788 -0.07659 57 4ZZ 0.00000 0.38873 0.00000 0.00000 -0.21747 58 4XY 0.00000 0.00000 0.44788 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.43724 0.00000 0.00000 60 4YZ -0.45262 0.00000 0.00000 0.43724 0.00000 51 52 53 54 55 (E)--V (E)--V (A1)--V (A1)--V (E)--V Eigenvalues -- 2.90641 2.90641 3.04019 3.16338 3.21876 1 1 H 1S 0.00000 0.01462 -0.11133 -0.38379 0.00000 2 2S 0.00000 -0.10357 -0.11778 -0.47547 0.00000 3 3PX 0.74286 0.00000 0.00000 0.00000 0.12686 4 3PY 0.00000 0.05796 0.21159 0.62993 0.00000 5 3PZ 0.00000 -0.43647 0.07036 0.24231 0.00000 6 2 H 1S 0.01266 -0.00731 -0.11133 -0.38379 -0.40717 7 2S -0.08969 0.05178 -0.11778 -0.47547 -0.27225 8 3PX 0.14225 0.34676 -0.18324 -0.54554 -0.38964 9 3PY -0.34676 -0.54265 -0.10579 -0.31497 -0.29820 10 3PZ -0.37799 0.21824 0.07036 0.24231 0.12106 11 3 H 1S -0.01266 -0.00731 -0.11133 -0.38379 0.40717 12 2S 0.08969 0.05178 -0.11778 -0.47547 0.27225 13 3PX 0.14225 -0.34676 0.18324 0.54554 -0.38964 14 3PY 0.34676 -0.54265 -0.10579 -0.31497 0.29820 15 3PZ 0.37799 0.21824 0.07036 0.24231 -0.12106 16 4 H 1S 0.00000 0.02864 -0.21701 0.07918 0.00000 17 2S 0.00000 -0.00025 -0.37765 0.11751 0.00000 18 3PX -0.07924 0.00000 0.00000 0.00000 0.07146 19 3PY 0.00000 0.09847 -0.65823 0.22660 0.00000 20 3PZ 0.00000 0.19262 -0.20102 0.04029 0.00000 21 5 H 1S -0.02480 -0.01432 -0.21701 0.07918 0.45684 22 2S 0.00022 0.00012 -0.37765 0.11751 0.38733 23 3PX -0.09366 -0.00833 -0.57004 0.19624 0.72470 24 3PY 0.00833 0.08405 0.32911 -0.11330 -0.37715 25 3PZ -0.16681 -0.09631 -0.20102 0.04029 0.15810 26 6 H 1S 0.02480 -0.01432 -0.21701 0.07918 -0.45684 27 2S -0.00022 0.00012 -0.37765 0.11751 -0.38733 28 3PX -0.09366 0.00833 0.57004 -0.19624 0.72470 29 3PY -0.00833 0.08405 0.32911 -0.11330 0.37715 30 3PZ 0.16681 -0.09631 -0.20102 0.04029 -0.15810 31 7 N 1S 0.00000 0.00000 -0.08176 -0.18226 0.00000 32 2S 0.00000 0.00000 0.29028 0.76773 0.00000 33 2PX 0.07971 0.00000 0.00000 0.00000 -0.40436 34 2PY 0.00000 -0.07971 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.05329 0.37249 0.00000 36 3S 0.00000 0.00000 0.68363 1.61392 0.00000 37 3PX -0.32728 0.00000 0.00000 0.00000 -0.52966 38 3PY 0.00000 0.32728 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.01291 0.65051 0.00000 40 4XX 0.00000 0.63621 -0.13535 -0.01360 0.00000 41 4YY 0.00000 -0.63621 -0.13535 -0.01360 0.00000 42 4ZZ 0.00000 0.00000 -0.10740 -0.90116 0.00000 43 4XY -0.73463 0.00000 0.00000 0.00000 0.33635 44 4XZ -0.57695 0.00000 0.00000 0.00000 -0.44200 45 4YZ 0.00000 0.57695 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 -0.10254 0.02803 0.00000 47 2S 0.00000 0.00000 0.85798 -0.44517 0.00000 48 2PX -0.15495 0.00000 0.00000 0.00000 0.81727 49 2PY 0.00000 0.15495 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 -0.33350 0.24985 0.00000 51 3S 0.00000 0.00000 0.57835 0.08862 0.00000 52 3PX 0.11833 0.00000 0.00000 0.00000 0.32031 53 3PY 0.00000 -0.11833 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 -0.14952 0.22996 0.00000 55 4XX 0.00000 0.08283 0.21134 -0.09548 0.00000 56 4YY 0.00000 -0.08283 0.21134 -0.09548 0.00000 57 4ZZ 0.00000 0.00000 -0.61256 0.48159 0.00000 58 4XY -0.09564 0.00000 0.00000 0.00000 0.78382 59 4XZ -0.15131 0.00000 0.00000 0.00000 -0.41103 60 4YZ 0.00000 0.15131 0.00000 0.00000 0.00000 56 57 58 59 60 (E)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 3.21876 3.40167 3.40167 3.63707 4.11334 1 1 H 1S 0.47016 0.00000 -0.95142 0.07984 0.41596 2 2S 0.31437 0.00000 -0.59796 -0.11597 -0.23888 3 3PX 0.00000 -0.03171 0.00000 0.00000 0.00000 4 3PY -0.56180 0.00000 0.97038 -0.08839 -0.52416 5 3PZ -0.13979 0.00000 0.39660 0.05085 -0.16662 6 2 H 1S -0.23508 0.82396 0.47571 0.07984 0.41596 7 2S -0.15718 0.51785 0.29898 -0.11597 -0.23888 8 3PX -0.29820 0.71986 0.43392 0.07655 0.45394 9 3PY -0.04531 0.43392 0.21881 0.04420 0.26208 10 3PZ 0.06989 -0.34346 -0.19830 0.05085 -0.16662 11 3 H 1S -0.23508 -0.82396 0.47571 0.07984 0.41596 12 2S -0.15718 -0.51785 0.29898 -0.11597 -0.23888 13 3PX 0.29820 0.71986 -0.43392 -0.07655 -0.45394 14 3PY -0.04531 -0.43392 0.21881 0.04420 0.26208 15 3PZ 0.06989 0.34346 -0.19830 0.05085 -0.16662 16 4 H 1S 0.52752 0.00000 0.30298 0.27306 0.01564 17 2S 0.44725 0.00000 0.25246 -0.29964 0.28275 18 3PX 0.00000 0.10081 0.00000 0.00000 0.00000 19 3PY 0.94244 0.00000 0.49813 0.24978 -0.01345 20 3PZ 0.18256 0.00000 0.21244 0.06146 -0.00768 21 5 H 1S -0.26376 0.26239 -0.15149 0.27306 0.01564 22 2S -0.22362 0.21864 -0.12623 -0.29964 0.28275 23 3PX -0.37715 0.39880 -0.17204 0.21631 -0.01165 24 3PY 0.28920 -0.17204 0.20014 -0.12489 0.00672 25 3PZ -0.09128 0.18398 -0.10622 0.06146 -0.00768 26 6 H 1S -0.26376 -0.26239 -0.15149 0.27306 0.01564 27 2S -0.22362 -0.21864 -0.12623 -0.29964 0.28275 28 3PX 0.37715 0.39880 0.17204 -0.21631 0.01165 29 3PY 0.28920 0.17204 0.20014 -0.12489 0.00672 30 3PZ -0.09128 -0.18398 -0.10622 0.06146 -0.00768 31 7 N 1S 0.00000 0.00000 0.00000 -0.09118 -0.46568 32 2S 0.00000 0.00000 0.00000 0.06493 0.63568 33 2PX 0.00000 0.71304 0.00000 0.00000 0.00000 34 2PY -0.40436 0.00000 0.71304 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.07310 -0.21459 36 3S 0.00000 0.00000 0.00000 0.56364 3.47877 37 3PX 0.00000 0.95081 0.00000 0.00000 0.00000 38 3PY -0.52966 0.00000 0.95081 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.14944 -0.62129 40 4XX 0.29129 0.00000 -0.80970 -0.36790 -1.89599 41 4YY -0.29129 0.00000 0.80970 -0.36790 -1.89599 42 4ZZ 0.00000 0.00000 0.00000 -0.08617 -1.41089 43 4XY 0.00000 -0.93496 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.70527 0.00000 0.00000 0.00000 45 4YZ -0.44200 0.00000 0.70527 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 -0.47230 0.09990 47 2S 0.00000 0.00000 0.00000 3.87386 -0.62759 48 2PX 0.00000 0.41773 0.00000 0.00000 0.00000 49 2PY 0.81727 0.00000 0.41773 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00315 -0.11814 51 3S 0.00000 0.00000 0.00000 1.11233 -1.68988 52 3PX 0.00000 0.10107 0.00000 0.00000 0.00000 53 3PY 0.32031 0.00000 0.10107 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.04375 -0.44228 55 4XX 0.67881 0.00000 0.43994 -2.28451 0.39154 56 4YY -0.67881 0.00000 -0.43994 -2.28451 0.39154 57 4ZZ 0.00000 0.00000 0.00000 -2.04105 0.46041 58 4XY 0.00000 0.50800 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.18841 0.00000 0.00000 0.00000 60 4YZ -0.41103 0.00000 -0.18841 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.20931 2 2S 0.10667 0.06748 3 3PX 0.00000 0.00000 0.00030 4 3PY -0.01143 -0.00425 0.00000 0.00095 5 3PZ -0.00285 -0.00008 0.00000 0.00015 0.00048 6 2 H 1S -0.02913 -0.03427 -0.00598 -0.00352 0.00208 7 2S -0.03427 -0.01879 -0.00347 0.00032 0.00248 8 3PX 0.00006 -0.00201 -0.00010 -0.00049 0.00009 9 3PY 0.00694 0.00285 -0.00023 -0.00052 -0.00010 10 3PZ 0.00208 0.00248 0.00013 -0.00002 0.00034 11 3 H 1S -0.02913 -0.03427 0.00598 -0.00352 0.00208 12 2S -0.03427 -0.01879 0.00347 0.00032 0.00248 13 3PX -0.00006 0.00201 -0.00010 0.00049 -0.00009 14 3PY 0.00694 0.00285 0.00023 -0.00052 -0.00010 15 3PZ 0.00208 0.00248 -0.00013 -0.00002 0.00034 16 4 H 1S 0.02518 0.04206 0.00000 -0.00009 0.00250 17 2S 0.03577 0.05154 0.00000 -0.00056 0.00328 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00039 0.00093 0.00000 0.00000 0.00002 20 3PZ 0.00012 0.00025 0.00000 0.00001 -0.00004 21 5 H 1S -0.01226 -0.00544 0.00039 0.00024 0.00026 22 2S -0.01155 -0.00603 0.00054 -0.00006 0.00074 23 3PX -0.00040 -0.00024 0.00001 0.00000 -0.00004 24 3PY 0.00001 -0.00034 0.00000 -0.00001 -0.00001 25 3PZ -0.00038 -0.00051 0.00000 0.00001 -0.00009 26 6 H 1S -0.01226 -0.00544 -0.00039 0.00024 0.00026 27 2S -0.01155 -0.00603 -0.00054 -0.00006 0.00074 28 3PX 0.00040 0.00024 0.00001 0.00000 0.00004 29 3PY 0.00001 -0.00034 0.00000 -0.00001 -0.00001 30 3PZ -0.00038 -0.00051 0.00000 0.00001 -0.00009 31 7 N 1S -0.05040 0.00128 0.00000 0.00727 0.00343 32 2S 0.10508 -0.00622 0.00000 -0.01477 -0.00734 33 2PX 0.00000 0.00000 0.01229 0.00000 0.00000 34 2PY 0.28072 0.16301 0.00000 -0.00942 -0.00615 35 2PZ 0.10058 0.07386 0.00000 -0.00938 0.01330 36 3S 0.09448 -0.02107 0.00000 -0.01406 -0.01001 37 3PX 0.00000 0.00000 0.00624 0.00000 0.00000 38 3PY 0.14180 0.08151 0.00000 -0.00479 -0.00321 39 3PZ 0.05937 0.04810 0.00000 -0.00529 0.00892 40 4XX -0.00982 -0.00477 0.00000 0.00055 0.00025 41 4YY 0.00527 0.00446 0.00000 0.00006 -0.00003 42 4ZZ -0.00168 0.00092 0.00000 0.00026 0.00024 43 4XY 0.00000 0.00000 -0.00037 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00053 0.00000 0.00000 45 4YZ 0.01276 0.00823 0.00000 -0.00040 -0.00018 46 8 B 1S 0.00608 0.00089 0.00000 -0.00067 0.00056 47 2S -0.00794 0.00523 0.00000 0.00059 -0.00112 48 2PX 0.00000 0.00000 -0.00013 0.00000 0.00000 49 2PY -0.02362 -0.03754 0.00000 -0.00006 -0.00231 50 2PZ -0.01761 -0.03265 0.00000 0.00075 -0.00633 51 3S -0.01426 0.00647 0.00000 0.00180 0.00049 52 3PX 0.00000 0.00000 -0.00059 0.00000 0.00000 53 3PY -0.02183 -0.02249 0.00000 0.00038 -0.00069 54 3PZ -0.00837 -0.00718 0.00000 0.00079 -0.00110 55 4XX -0.00143 -0.00042 0.00000 0.00002 0.00034 56 4YY 0.00327 0.00495 0.00000 -0.00004 0.00055 57 4ZZ -0.00024 -0.00425 0.00000 -0.00018 -0.00094 58 4XY 0.00000 0.00000 -0.00006 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00020 0.00000 0.00000 60 4YZ 0.00479 0.00309 0.00000 -0.00015 -0.00007 6 7 8 9 10 6 2 H 1S 0.20931 7 2S 0.10667 0.06748 8 3PX 0.00990 0.00368 0.00079 9 3PY 0.00571 0.00213 0.00028 0.00046 10 3PZ -0.00285 -0.00008 -0.00013 -0.00008 0.00048 11 3 H 1S -0.02913 -0.03427 0.00604 -0.00341 0.00208 12 2S -0.03427 -0.01879 0.00146 -0.00316 0.00248 13 3PX -0.00604 -0.00146 -0.00073 -0.00013 0.00005 14 3PY -0.00341 -0.00316 0.00013 0.00011 0.00012 15 3PZ 0.00208 0.00248 -0.00005 0.00012 0.00034 16 4 H 1S -0.01226 -0.00544 -0.00040 0.00021 0.00026 17 2S -0.01155 -0.00603 -0.00022 0.00050 0.00074 18 3PX 0.00019 0.00041 0.00000 0.00000 0.00003 19 3PY -0.00035 -0.00004 -0.00001 0.00000 -0.00003 20 3PZ -0.00038 -0.00051 -0.00001 0.00000 -0.00009 21 5 H 1S -0.01226 -0.00544 -0.00002 -0.00045 0.00026 22 2S -0.01155 -0.00603 0.00032 -0.00044 0.00074 23 3PX -0.00021 0.00017 0.00000 -0.00001 -0.00001 24 3PY 0.00034 0.00037 0.00000 0.00000 0.00004 25 3PZ -0.00038 -0.00051 -0.00001 -0.00001 -0.00009 26 6 H 1S 0.02518 0.04206 0.00008 0.00004 0.00250 27 2S 0.03577 0.05154 0.00049 0.00028 0.00328 28 3PX -0.00034 -0.00080 0.00000 0.00000 -0.00001 29 3PY -0.00020 -0.00046 0.00000 0.00000 -0.00001 30 3PZ 0.00012 0.00025 -0.00001 0.00000 -0.00004 31 7 N 1S -0.05040 0.00128 -0.00629 -0.00363 0.00343 32 2S 0.10508 -0.00622 0.01279 0.00739 -0.00734 33 2PX -0.24311 -0.14117 -0.00399 -0.00940 0.00533 34 2PY -0.14036 -0.08151 -0.00940 0.00687 0.00307 35 2PZ 0.10058 0.07386 0.00813 0.00469 0.01330 36 3S 0.09448 -0.02107 0.01218 0.00703 -0.01001 37 3PX -0.12281 -0.07059 -0.00203 -0.00478 0.00278 38 3PY -0.07090 -0.04075 -0.00478 0.00349 0.00160 39 3PZ 0.05937 0.04810 0.00458 0.00265 0.00892 40 4XX 0.00150 0.00216 -0.00002 -0.00033 0.00004 41 4YY -0.00605 -0.00246 -0.00051 0.00003 0.00018 42 4ZZ -0.00168 0.00092 -0.00023 -0.00013 0.00024 43 4XY 0.00754 0.00461 0.00012 0.00028 -0.00014 44 4XZ -0.01105 -0.00712 -0.00017 -0.00040 0.00016 45 4YZ -0.00638 -0.00411 -0.00040 0.00030 0.00009 46 8 B 1S 0.00608 0.00089 0.00058 0.00033 0.00056 47 2S -0.00794 0.00523 -0.00051 -0.00029 -0.00112 48 2PX 0.02045 0.03251 -0.00008 0.00003 0.00200 49 2PY 0.01181 0.01877 0.00003 -0.00012 0.00116 50 2PZ -0.01761 -0.03265 -0.00065 -0.00038 -0.00633 51 3S -0.01426 0.00647 -0.00156 -0.00090 0.00049 52 3PX 0.01891 0.01948 0.00014 0.00042 0.00059 53 3PY 0.01092 0.01124 0.00042 -0.00034 0.00034 54 3PZ -0.00837 -0.00718 -0.00069 -0.00040 -0.00110 55 4XX 0.00209 0.00361 0.00005 -0.00003 0.00050 56 4YY -0.00026 0.00093 -0.00003 0.00004 0.00039 57 4ZZ -0.00024 -0.00425 0.00016 0.00009 -0.00094 58 4XY 0.00235 0.00268 0.00001 0.00004 0.00011 59 4XZ -0.00415 -0.00267 -0.00006 -0.00015 0.00006 60 4YZ -0.00240 -0.00154 -0.00015 0.00011 0.00003 11 12 13 14 15 11 3 H 1S 0.20931 12 2S 0.10667 0.06748 13 3PX -0.00990 -0.00368 0.00079 14 3PY 0.00571 0.00213 -0.00028 0.00046 15 3PZ -0.00285 -0.00008 0.00013 -0.00008 0.00048 16 4 H 1S -0.01226 -0.00544 0.00040 0.00021 0.00026 17 2S -0.01155 -0.00603 0.00022 0.00050 0.00074 18 3PX -0.00019 -0.00041 0.00000 0.00000 -0.00003 19 3PY -0.00035 -0.00004 0.00001 0.00000 -0.00003 20 3PZ -0.00038 -0.00051 0.00001 0.00000 -0.00009 21 5 H 1S 0.02518 0.04206 -0.00008 0.00004 0.00250 22 2S 0.03577 0.05154 -0.00049 0.00028 0.00328 23 3PX 0.00034 0.00080 0.00000 0.00000 0.00001 24 3PY -0.00020 -0.00046 0.00000 0.00000 -0.00001 25 3PZ 0.00012 0.00025 0.00001 0.00000 -0.00004 26 6 H 1S -0.01226 -0.00544 0.00002 -0.00045 0.00026 27 2S -0.01155 -0.00603 -0.00032 -0.00044 0.00074 28 3PX 0.00021 -0.00017 0.00000 0.00001 0.00001 29 3PY 0.00034 0.00037 0.00000 0.00000 0.00004 30 3PZ -0.00038 -0.00051 0.00001 -0.00001 -0.00009 31 7 N 1S -0.05040 0.00128 0.00629 -0.00363 0.00343 32 2S 0.10508 -0.00622 -0.01279 0.00739 -0.00734 33 2PX 0.24311 0.14117 -0.00399 0.00940 -0.00533 34 2PY -0.14036 -0.08151 0.00940 0.00687 0.00307 35 2PZ 0.10058 0.07386 -0.00813 0.00469 0.01330 36 3S 0.09448 -0.02107 -0.01218 0.00703 -0.01001 37 3PX 0.12281 0.07059 -0.00203 0.00478 -0.00278 38 3PY -0.07090 -0.04075 0.00478 0.00349 0.00160 39 3PZ 0.05937 0.04810 -0.00458 0.00265 0.00892 40 4XX 0.00150 0.00216 0.00002 -0.00033 0.00004 41 4YY -0.00605 -0.00246 0.00051 0.00003 0.00018 42 4ZZ -0.00168 0.00092 0.00023 -0.00013 0.00024 43 4XY -0.00754 -0.00461 0.00012 -0.00028 0.00014 44 4XZ 0.01105 0.00712 -0.00017 0.00040 -0.00016 45 4YZ -0.00638 -0.00411 0.00040 0.00030 0.00009 46 8 B 1S 0.00608 0.00089 -0.00058 0.00033 0.00056 47 2S -0.00794 0.00523 0.00051 -0.00029 -0.00112 48 2PX -0.02045 -0.03251 -0.00008 -0.00003 -0.00200 49 2PY 0.01181 0.01877 -0.00003 -0.00012 0.00116 50 2PZ -0.01761 -0.03265 0.00065 -0.00038 -0.00633 51 3S -0.01426 0.00647 0.00156 -0.00090 0.00049 52 3PX -0.01891 -0.01948 0.00014 -0.00042 -0.00059 53 3PY 0.01092 0.01124 -0.00042 -0.00034 0.00034 54 3PZ -0.00837 -0.00718 0.00069 -0.00040 -0.00110 55 4XX 0.00209 0.00361 -0.00005 -0.00003 0.00050 56 4YY -0.00026 0.00093 0.00003 0.00004 0.00039 57 4ZZ -0.00024 -0.00425 -0.00016 0.00009 -0.00094 58 4XY -0.00235 -0.00268 0.00001 -0.00004 -0.00011 59 4XZ 0.00415 0.00267 -0.00006 0.00015 -0.00006 60 4YZ -0.00240 -0.00154 0.00015 0.00011 0.00003 16 17 18 19 20 16 4 H 1S 0.20651 17 2S 0.22935 0.25788 18 3PX 0.00000 0.00000 0.00006 19 3PY 0.00618 0.00646 0.00000 0.00025 20 3PZ 0.00314 0.00344 0.00000 0.00009 0.00007 21 5 H 1S -0.01645 -0.03128 -0.00259 0.00160 -0.00093 22 2S -0.03128 -0.04683 -0.00302 0.00111 -0.00131 23 3PX 0.00010 -0.00055 -0.00003 0.00010 -0.00002 24 3PY -0.00304 -0.00317 0.00005 -0.00012 -0.00005 25 3PZ -0.00093 -0.00131 -0.00005 0.00001 -0.00001 26 6 H 1S -0.01645 -0.03128 0.00259 0.00160 -0.00093 27 2S -0.03128 -0.04683 0.00302 0.00111 -0.00131 28 3PX -0.00010 0.00055 -0.00003 -0.00010 0.00002 29 3PY -0.00304 -0.00317 -0.00005 -0.00012 -0.00005 30 3PZ -0.00093 -0.00131 0.00005 0.00001 -0.00001 31 7 N 1S 0.00816 0.00975 0.00000 -0.00010 -0.00053 32 2S -0.02125 -0.02469 0.00000 0.00008 0.00102 33 2PX 0.00000 0.00000 0.00012 0.00000 0.00000 34 2PY 0.01911 0.02659 0.00000 0.00036 0.00012 35 2PZ 0.02694 0.05309 0.00000 -0.00100 -0.00270 36 3S -0.04546 -0.05224 0.00000 -0.00080 0.00134 37 3PX 0.00000 0.00000 0.00021 0.00000 0.00000 38 3PY 0.00246 0.00504 0.00000 0.00004 -0.00007 39 3PZ 0.02121 0.03798 0.00000 -0.00049 -0.00176 40 4XX -0.00303 -0.00350 0.00000 -0.00010 -0.00006 41 4YY 0.00199 0.00259 0.00000 0.00000 0.00002 42 4ZZ 0.00336 0.00340 0.00000 0.00015 -0.00001 43 4XY 0.00000 0.00000 0.00004 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00014 0.00000 0.00000 45 4YZ 0.00784 0.00934 0.00000 0.00016 0.00013 46 8 B 1S -0.06004 -0.04276 0.00000 -0.00298 -0.00068 47 2S 0.09404 0.08606 0.00000 0.00564 0.00129 48 2PX 0.00000 0.00000 0.00415 0.00000 0.00000 49 2PY -0.20546 -0.24001 0.00000 -0.00422 -0.00376 50 2PZ -0.04900 -0.05700 0.00000 -0.00162 0.00081 51 3S 0.06893 0.06382 0.00000 0.00386 0.00069 52 3PX 0.00000 0.00000 0.00170 0.00000 0.00000 53 3PY -0.08544 -0.09999 0.00000 -0.00175 -0.00156 54 3PZ -0.01131 -0.01289 0.00000 -0.00044 0.00012 55 4XX -0.00725 -0.00881 0.00000 -0.00008 -0.00026 56 4YY 0.01564 0.01796 0.00000 0.00039 0.00016 57 4ZZ -0.00640 -0.00760 0.00000 -0.00020 0.00012 58 4XY 0.00000 0.00000 0.00026 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00005 0.00000 0.00000 60 4YZ 0.00295 0.00351 0.00000 0.00006 0.00005 21 22 23 24 25 21 5 H 1S 0.20651 22 2S 0.22935 0.25788 23 3PX 0.00536 0.00560 0.00020 24 3PY -0.00309 -0.00323 -0.00008 0.00011 25 3PZ 0.00314 0.00344 0.00008 -0.00005 0.00007 26 6 H 1S -0.01645 -0.03128 0.00268 0.00144 -0.00093 27 2S -0.03128 -0.04683 0.00247 0.00206 -0.00131 28 3PX -0.00268 -0.00247 -0.00017 0.00003 -0.00003 29 3PY 0.00144 0.00206 -0.00003 0.00001 0.00004 30 3PZ -0.00093 -0.00131 0.00003 0.00004 -0.00001 31 7 N 1S 0.00816 0.00975 -0.00009 0.00005 -0.00053 32 2S -0.02125 -0.02469 0.00007 -0.00004 0.00102 33 2PX 0.01655 0.02303 0.00030 -0.00010 0.00011 34 2PY -0.00955 -0.01329 -0.00010 0.00018 -0.00006 35 2PZ 0.02694 0.05309 -0.00087 0.00050 -0.00270 36 3S -0.04546 -0.05224 -0.00069 0.00040 0.00134 37 3PX 0.00213 0.00437 0.00008 0.00007 -0.00006 38 3PY -0.00123 -0.00252 0.00007 0.00016 0.00003 39 3PZ 0.02121 0.03798 -0.00042 0.00024 -0.00176 40 4XX 0.00074 0.00106 0.00000 0.00004 0.00000 41 4YY -0.00177 -0.00198 -0.00008 0.00001 -0.00004 42 4ZZ 0.00336 0.00340 0.00013 -0.00007 -0.00001 43 4XY -0.00251 -0.00304 -0.00003 0.00004 -0.00004 44 4XZ 0.00679 0.00809 0.00009 -0.00013 0.00012 45 4YZ -0.00392 -0.00467 -0.00013 -0.00006 -0.00007 46 8 B 1S -0.06004 -0.04276 -0.00258 0.00149 -0.00068 47 2S 0.09404 0.08606 0.00488 -0.00282 0.00129 48 2PX -0.17794 -0.20785 -0.00213 0.00362 -0.00326 49 2PY 0.10273 0.12000 0.00362 0.00205 0.00188 50 2PZ -0.04900 -0.05700 -0.00140 0.00081 0.00081 51 3S 0.06893 0.06382 0.00334 -0.00193 0.00069 52 3PX -0.07399 -0.08659 -0.00089 0.00150 -0.00135 53 3PY 0.04272 0.04999 0.00150 0.00084 0.00078 54 3PZ -0.01131 -0.01289 -0.00038 0.00022 0.00012 55 4XX 0.00992 0.01127 0.00033 0.00004 0.00006 56 4YY -0.00153 -0.00212 -0.00007 -0.00019 -0.00015 57 4ZZ -0.00640 -0.00760 -0.00017 0.00010 0.00012 58 4XY -0.01145 -0.01339 -0.00014 0.00023 -0.00021 59 4XZ 0.00255 0.00304 0.00003 -0.00005 0.00004 60 4YZ -0.00147 -0.00176 -0.00005 -0.00002 -0.00003 26 27 28 29 30 26 6 H 1S 0.20651 27 2S 0.22935 0.25788 28 3PX -0.00536 -0.00560 0.00020 29 3PY -0.00309 -0.00323 0.00008 0.00011 30 3PZ 0.00314 0.00344 -0.00008 -0.00005 0.00007 31 7 N 1S 0.00816 0.00975 0.00009 0.00005 -0.00053 32 2S -0.02125 -0.02469 -0.00007 -0.00004 0.00102 33 2PX -0.01655 -0.02303 0.00030 0.00010 -0.00011 34 2PY -0.00955 -0.01329 0.00010 0.00018 -0.00006 35 2PZ 0.02694 0.05309 0.00087 0.00050 -0.00270 36 3S -0.04546 -0.05224 0.00069 0.00040 0.00134 37 3PX -0.00213 -0.00437 0.00008 -0.00007 0.00006 38 3PY -0.00123 -0.00252 -0.00007 0.00016 0.00003 39 3PZ 0.02121 0.03798 0.00042 0.00024 -0.00176 40 4XX 0.00074 0.00106 0.00000 0.00004 0.00000 41 4YY -0.00177 -0.00198 0.00008 0.00001 -0.00004 42 4ZZ 0.00336 0.00340 -0.00013 -0.00007 -0.00001 43 4XY 0.00251 0.00304 -0.00003 -0.00004 0.00004 44 4XZ -0.00679 -0.00809 0.00009 0.00013 -0.00012 45 4YZ -0.00392 -0.00467 0.00013 -0.00006 -0.00007 46 8 B 1S -0.06004 -0.04276 0.00258 0.00149 -0.00068 47 2S 0.09404 0.08606 -0.00488 -0.00282 0.00129 48 2PX 0.17794 0.20785 -0.00213 -0.00362 0.00326 49 2PY 0.10273 0.12000 -0.00362 0.00205 0.00188 50 2PZ -0.04900 -0.05700 0.00140 0.00081 0.00081 51 3S 0.06893 0.06382 -0.00334 -0.00193 0.00069 52 3PX 0.07399 0.08659 -0.00089 -0.00150 0.00135 53 3PY 0.04272 0.04999 -0.00150 0.00084 0.00078 54 3PZ -0.01131 -0.01289 0.00038 0.00022 0.00012 55 4XX 0.00992 0.01127 -0.00033 0.00004 0.00006 56 4YY -0.00153 -0.00212 0.00007 -0.00019 -0.00015 57 4ZZ -0.00640 -0.00760 0.00017 0.00010 0.00012 58 4XY 0.01145 0.01339 -0.00014 -0.00023 0.00021 59 4XZ -0.00255 -0.00304 0.00003 0.00005 -0.00004 60 4YZ -0.00147 -0.00176 0.00005 -0.00002 -0.00003 31 32 33 34 35 31 7 N 1S 2.05991 32 2S -0.11910 0.39926 33 2PX 0.00000 0.00000 0.50005 34 2PY 0.00000 0.00000 0.00000 0.50005 35 2PZ 0.02365 -0.05712 0.00000 0.00000 0.60306 36 3S -0.19353 0.43050 0.00000 0.00000 -0.15972 37 3PX 0.00000 0.00000 0.25384 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.25384 0.00000 39 3PZ 0.02280 -0.05668 0.00000 0.00000 0.39013 40 4XX -0.01283 -0.00810 0.00000 -0.01309 -0.00027 41 4YY -0.01283 -0.00810 0.00000 0.01309 -0.00027 42 4ZZ -0.01262 -0.00967 0.00000 0.00000 0.00472 43 4XY 0.00000 0.00000 -0.01512 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.02153 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.02153 0.00000 46 8 B 1S 0.00528 -0.00834 0.00000 0.00000 0.05016 47 2S -0.00544 0.00524 0.00000 0.00000 -0.05950 48 2PX 0.00000 0.00000 -0.00689 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00689 0.00000 50 2PZ -0.04211 0.09608 0.00000 0.00000 -0.23122 51 3S 0.01688 -0.04285 0.00000 0.00000 -0.01635 52 3PX 0.00000 0.00000 -0.02440 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.02440 0.00000 54 3PZ -0.00200 0.00470 0.00000 0.00000 -0.04912 55 4XX 0.00327 -0.00737 0.00000 -0.00224 0.01546 56 4YY 0.00327 -0.00737 0.00000 0.00224 0.01546 57 4ZZ -0.00803 0.01970 0.00000 0.00000 -0.03037 58 4XY 0.00000 0.00000 -0.00259 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00808 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00808 0.00000 36 37 38 39 40 36 3S 0.48857 37 3PX 0.00000 0.12921 38 3PY 0.00000 0.00000 0.12921 39 3PZ -0.12514 0.00000 0.00000 0.25352 40 4XX -0.00772 0.00000 -0.00655 0.00018 0.00067 41 4YY -0.00772 0.00000 0.00655 0.00018 -0.00007 42 4ZZ -0.01140 0.00000 0.00000 0.00364 0.00026 43 4XY 0.00000 -0.00756 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.01059 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.01059 0.00000 -0.00066 46 8 B 1S 0.00631 0.00000 0.00000 0.02568 0.00061 47 2S -0.01657 0.00000 0.00000 -0.03377 -0.00149 48 2PX 0.00000 0.00654 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00654 0.00000 0.00297 50 2PZ 0.15151 0.00000 0.00000 -0.15510 -0.00079 51 3S -0.06517 0.00000 0.00000 -0.00481 -0.00016 52 3PX 0.00000 -0.00825 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00825 0.00000 0.00179 54 3PZ 0.01609 0.00000 0.00000 -0.03224 0.00017 55 4XX -0.01145 0.00000 -0.00058 0.01050 0.00027 56 4YY -0.01145 0.00000 0.00058 0.01050 -0.00015 57 4ZZ 0.02723 0.00000 0.00000 -0.02068 -0.00025 58 4XY 0.00000 -0.00067 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00397 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00397 0.00000 -0.00025 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 0.00000 0.00000 -0.00076 0.00126 45 4YZ 0.00066 0.00000 0.00000 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 0.00000 0.00000 0.00343 -0.01003 0.00000 49 2PY -0.00297 0.00000 0.00000 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 0.00000 0.00000 0.00206 -0.00506 0.00000 53 3PY -0.00179 0.00000 0.00000 0.00000 -0.00506 54 3PZ 0.00017 -0.00083 0.00000 0.00000 0.00000 55 4XX -0.00015 0.00042 0.00000 0.00000 -0.00064 56 4YY 0.00027 0.00042 0.00000 0.00000 0.00064 57 4ZZ -0.00025 -0.00081 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00028 -0.00073 0.00000 59 4XZ 0.00000 0.00000 -0.00029 0.00047 0.00000 60 4YZ 0.00025 0.00000 0.00000 0.00000 0.00047 46 47 48 49 50 46 8 B 1S 2.04321 47 2S 0.00081 0.18005 48 2PX 0.00000 0.00000 0.28477 49 2PY 0.00000 0.00000 0.00000 0.28477 50 2PZ 0.02176 -0.03801 0.00000 0.00000 0.12482 51 3S -0.12659 0.11584 0.00000 0.00000 -0.04473 52 3PX 0.00000 0.00000 0.11758 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.11758 0.00000 54 3PZ 0.00331 -0.01111 0.00000 0.00000 0.02458 55 4XX -0.02048 0.00301 0.00000 0.01579 -0.00910 56 4YY -0.02048 0.00301 0.00000 -0.01579 -0.00910 57 4ZZ -0.01632 -0.00544 0.00000 0.00000 0.01748 58 4XY 0.00000 0.00000 0.01823 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00377 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00377 0.00000 51 52 53 54 55 51 3S 0.08853 52 3PX 0.00000 0.04947 53 3PY 0.00000 0.00000 0.04947 54 3PZ -0.00964 0.00000 0.00000 0.00549 55 4XX 0.00462 0.00000 0.00660 -0.00176 0.00172 56 4YY 0.00462 0.00000 -0.00660 -0.00176 -0.00004 57 4ZZ -0.00575 0.00000 0.00000 0.00320 -0.00111 58 4XY 0.00000 0.00762 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00190 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.00190 0.00000 -0.00024 56 57 58 59 60 56 4YY 0.00172 57 4ZZ -0.00111 0.00275 58 4XY 0.00000 0.00000 0.00118 59 4XZ 0.00000 0.00000 -0.00028 0.00018 60 4YZ 0.00024 0.00000 0.00000 0.00000 0.00018 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.20931 2 2S 0.07022 0.06748 3 3PX 0.00000 0.00000 0.00030 4 3PY 0.00000 0.00000 0.00000 0.00095 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 0.00020 -0.00003 0.00000 8 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 9 3PY 0.00022 0.00029 0.00001 0.00002 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 0.00020 -0.00003 0.00000 13 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 14 3PY 0.00022 0.00029 0.00001 0.00002 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 -0.00001 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 -0.00016 0.00000 0.00000 0.00000 27 2S -0.00034 -0.00089 -0.00001 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 0.00000 -0.00035 -0.00006 32 2S 0.02709 -0.00263 0.00000 0.00441 0.00084 33 2PX 0.00000 0.00000 0.00181 0.00000 0.00000 34 2PY 0.08487 0.02965 0.00000 0.00296 0.00109 35 2PZ 0.01169 0.00516 0.00000 0.00166 0.00105 36 3S 0.03829 -0.01480 0.00000 0.00280 0.00077 37 3PX 0.00000 0.00000 0.00150 0.00000 0.00000 38 3PY 0.07324 0.04092 0.00000 0.00017 0.00034 39 3PZ 0.01179 0.00928 0.00000 0.00056 0.00178 40 4XX -0.00140 -0.00180 0.00000 -0.00008 -0.00001 41 4YY 0.00244 0.00198 0.00000 -0.00002 0.00001 42 4ZZ -0.00032 0.00036 0.00000 -0.00006 0.00001 43 4XY 0.00000 0.00000 -0.00012 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00007 0.00000 0.00000 45 4YZ 0.00273 0.00036 0.00000 0.00010 -0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00031 -0.00246 0.00000 0.00000 0.00003 50 2PZ -0.00050 -0.00458 0.00000 -0.00001 0.00017 51 3S -0.00121 0.00178 0.00000 -0.00004 -0.00003 52 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 53 3PY -0.00200 -0.00444 0.00000 0.00000 0.00004 54 3PZ -0.00164 -0.00304 0.00000 -0.00005 0.00010 55 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00002 0.00041 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 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00007 0.00017 0.00000 0.00000 0.00000 6 7 8 9 10 6 2 H 1S 0.20931 7 2S 0.07022 0.06748 8 3PX 0.00000 0.00000 0.00079 9 3PY 0.00000 0.00000 0.00000 0.00046 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 11 3 H 1S -0.00092 -0.00633 0.00022 0.00000 0.00000 12 2S -0.00633 -0.00861 0.00017 0.00000 0.00000 13 3PX 0.00022 0.00017 0.00003 0.00000 0.00000 14 3PY 0.00000 0.00000 0.00000 0.00000 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 -0.00026 -0.00009 -0.00006 32 2S 0.02709 -0.00263 0.00331 0.00110 0.00084 33 2PX 0.06366 0.02224 0.00079 0.00188 0.00082 34 2PY 0.02122 0.00741 0.00188 0.00022 0.00027 35 2PZ 0.01169 0.00516 0.00125 0.00042 0.00105 36 3S 0.03829 -0.01480 0.00210 0.00070 0.00077 37 3PX 0.05493 0.03069 -0.00007 0.00057 0.00026 38 3PY 0.01831 0.01023 0.00057 0.00060 0.00009 39 3PZ 0.01179 0.00928 0.00042 0.00014 0.00178 40 4XX 0.00057 0.00092 0.00000 -0.00009 -0.00001 41 4YY -0.00135 -0.00097 -0.00012 0.00000 -0.00002 42 4ZZ -0.00032 0.00036 -0.00004 -0.00001 0.00001 43 4XY 0.00182 0.00023 0.00002 -0.00002 0.00002 44 4XZ 0.00204 0.00027 0.00003 0.00006 -0.00002 45 4YZ 0.00068 0.00009 0.00006 0.00001 -0.00001 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 -0.00023 -0.00185 0.00000 0.00000 0.00003 49 2PY -0.00008 -0.00062 0.00000 0.00000 0.00001 50 2PZ -0.00050 -0.00458 -0.00001 0.00000 0.00017 51 3S -0.00121 0.00178 -0.00003 -0.00001 -0.00003 52 3PX -0.00150 -0.00333 0.00000 0.00000 0.00003 53 3PY -0.00050 -0.00111 0.00000 -0.00001 0.00001 54 3PZ -0.00164 -0.00304 -0.00003 -0.00001 0.00010 55 4XX 0.00001 0.00029 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00007 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 0.00005 0.00013 0.00000 0.00000 0.00000 60 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 11 12 13 14 15 11 3 H 1S 0.20931 12 2S 0.07022 0.06748 13 3PX 0.00000 0.00000 0.00079 14 3PY 0.00000 0.00000 0.00000 0.00046 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 -0.00026 -0.00009 -0.00006 32 2S 0.02709 -0.00263 0.00331 0.00110 0.00084 33 2PX 0.06366 0.02224 0.00079 0.00188 0.00082 34 2PY 0.02122 0.00741 0.00188 0.00022 0.00027 35 2PZ 0.01169 0.00516 0.00125 0.00042 0.00105 36 3S 0.03829 -0.01480 0.00210 0.00070 0.00077 37 3PX 0.05493 0.03069 -0.00007 0.00057 0.00026 38 3PY 0.01831 0.01023 0.00057 0.00060 0.00009 39 3PZ 0.01179 0.00928 0.00042 0.00014 0.00178 40 4XX 0.00057 0.00092 0.00000 -0.00009 -0.00001 41 4YY -0.00135 -0.00097 -0.00012 0.00000 -0.00002 42 4ZZ -0.00032 0.00036 -0.00004 -0.00001 0.00001 43 4XY 0.00182 0.00023 0.00002 -0.00002 0.00002 44 4XZ 0.00204 0.00027 0.00003 0.00006 -0.00002 45 4YZ 0.00068 0.00009 0.00006 0.00001 -0.00001 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 -0.00023 -0.00185 0.00000 0.00000 0.00003 49 2PY -0.00008 -0.00062 0.00000 0.00000 0.00001 50 2PZ -0.00050 -0.00458 -0.00001 0.00000 0.00017 51 3S -0.00121 0.00178 -0.00003 -0.00001 -0.00003 52 3PX -0.00150 -0.00333 0.00000 0.00000 0.00003 53 3PY -0.00050 -0.00111 0.00000 -0.00001 0.00001 54 3PZ -0.00164 -0.00304 -0.00003 -0.00001 0.00010 55 4XX 0.00001 0.00029 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00007 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 0.00005 0.00013 0.00000 0.00000 0.00000 60 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 16 17 18 19 20 16 4 H 1S 0.20651 17 2S 0.15098 0.25788 18 3PX 0.00000 0.00000 0.00006 19 3PY 0.00000 0.00000 0.00000 0.00025 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 -0.01432 0.00011 0.00007 0.00000 23 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 24 3PY 0.00002 0.00019 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 -0.01432 0.00011 0.00007 0.00000 28 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 29 3PY 0.00002 0.00019 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 -0.00142 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00003 -0.00077 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 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00013 -0.00078 0.00000 0.00000 0.00000 39 3PZ -0.00194 -0.00993 0.00000 0.00002 0.00011 40 4XX 0.00000 -0.00017 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00016 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 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00004 0.00036 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 0.00000 -0.00010 -0.00001 47 2S 0.02551 0.04451 0.00000 0.00131 0.00008 48 2PX 0.00000 0.00000 0.00058 0.00000 0.00000 49 2PY 0.07806 0.08397 0.00000 0.00118 0.00041 50 2PZ 0.00485 0.00519 0.00000 0.00018 0.00009 51 3S 0.02295 0.04356 0.00000 0.00048 0.00002 52 3PX 0.00000 0.00000 0.00027 0.00000 0.00000 53 3PY 0.03797 0.06021 0.00000 0.00003 0.00007 54 3PZ 0.00131 0.00202 0.00000 0.00002 0.00002 55 4XX -0.00067 -0.00305 0.00000 -0.00001 -0.00001 56 4YY 0.00687 0.00829 0.00000 0.00014 0.00003 57 4ZZ -0.00074 -0.00269 0.00000 -0.00002 -0.00001 58 4XY 0.00000 0.00000 -0.00007 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00046 0.00018 0.00000 0.00001 -0.00001 21 22 23 24 25 21 5 H 1S 0.20651 22 2S 0.15098 0.25788 23 3PX 0.00000 0.00000 0.00020 24 3PY 0.00000 0.00000 0.00000 0.00011 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 26 6 H 1S -0.00010 -0.00300 0.00002 0.00000 0.00000 27 2S -0.00300 -0.01432 0.00018 0.00000 0.00000 28 3PX 0.00002 0.00018 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 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 33 2PX -0.00002 -0.00058 0.00000 0.00000 0.00000 34 2PY -0.00001 -0.00019 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 -0.00010 -0.00059 0.00000 0.00000 0.00000 38 3PY -0.00003 -0.00020 0.00000 0.00000 0.00000 39 3PZ -0.00194 -0.00993 0.00002 0.00001 0.00011 40 4XX 0.00000 0.00006 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00011 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 0.00003 0.00027 0.00000 0.00000 0.00000 45 4YZ 0.00001 0.00009 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 -0.00007 -0.00002 -0.00001 47 2S 0.02551 0.04451 0.00098 0.00033 0.00008 48 2PX 0.05855 0.06298 0.00037 0.00066 0.00031 49 2PY 0.01952 0.02099 0.00066 0.00007 0.00010 50 2PZ 0.00485 0.00519 0.00013 0.00004 0.00009 51 3S 0.02295 0.04356 0.00036 0.00012 0.00002 52 3PX 0.02847 0.04516 -0.00002 0.00012 0.00005 53 3PY 0.00949 0.01505 0.00012 0.00010 0.00002 54 3PZ 0.00131 0.00202 0.00002 0.00001 0.00002 55 4XX 0.00350 0.00488 0.00006 -0.00001 0.00001 56 4YY -0.00027 -0.00079 -0.00001 -0.00001 -0.00001 57 4ZZ -0.00074 -0.00269 -0.00002 -0.00001 -0.00001 58 4XY 0.00298 0.00116 0.00003 0.00000 0.00002 59 4XZ 0.00035 0.00014 0.00000 0.00001 -0.00001 60 4YZ 0.00012 0.00005 0.00001 0.00000 0.00000 26 27 28 29 30 26 6 H 1S 0.20651 27 2S 0.15098 0.25788 28 3PX 0.00000 0.00000 0.00020 29 3PY 0.00000 0.00000 0.00000 0.00011 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 -0.00142 0.00000 0.00000 0.00000 33 2PX -0.00002 -0.00058 0.00000 0.00000 0.00000 34 2PY -0.00001 -0.00019 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 -0.00010 -0.00059 0.00000 0.00000 0.00000 38 3PY -0.00003 -0.00020 0.00000 0.00000 0.00000 39 3PZ -0.00194 -0.00993 0.00002 0.00001 0.00011 40 4XX 0.00000 0.00006 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00011 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 0.00003 0.00027 0.00000 0.00000 0.00000 45 4YZ 0.00001 0.00009 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 -0.00007 -0.00002 -0.00001 47 2S 0.02551 0.04451 0.00098 0.00033 0.00008 48 2PX 0.05855 0.06298 0.00037 0.00066 0.00031 49 2PY 0.01952 0.02099 0.00066 0.00007 0.00010 50 2PZ 0.00485 0.00519 0.00013 0.00004 0.00009 51 3S 0.02295 0.04356 0.00036 0.00012 0.00002 52 3PX 0.02847 0.04516 -0.00002 0.00012 0.00005 53 3PY 0.00949 0.01505 0.00012 0.00010 0.00002 54 3PZ 0.00131 0.00202 0.00002 0.00001 0.00002 55 4XX 0.00350 0.00488 0.00006 -0.00001 0.00001 56 4YY -0.00027 -0.00079 -0.00001 -0.00001 -0.00001 57 4ZZ -0.00074 -0.00269 -0.00002 -0.00001 -0.00001 58 4XY 0.00298 0.00116 0.00003 0.00000 0.00002 59 4XZ 0.00035 0.00014 0.00000 0.00001 -0.00001 60 4YZ 0.00012 0.00005 0.00001 0.00000 0.00000 31 32 33 34 35 31 7 N 1S 2.05991 32 2S -0.02647 0.39926 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 0.60306 36 3S -0.03326 0.33385 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.20259 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 -0.00615 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 0.00050 0.00000 0.00000 0.00729 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 0.01636 0.00000 0.00000 0.04450 51 3S 0.00059 -0.00895 0.00000 0.00000 0.00206 52 3PX 0.00000 0.00000 -0.00275 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00275 0.00000 54 3PZ -0.00015 0.00188 0.00000 0.00000 0.00657 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 0.00360 0.00000 0.00000 0.00744 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00061 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 36 37 38 39 40 36 3S 0.48857 37 3PX 0.00000 0.12921 38 3PY 0.00000 0.00000 0.12921 39 3PZ 0.00000 0.00000 0.00000 0.25352 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 -0.00764 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 -0.00273 0.00000 47 2S -0.00444 0.00000 0.00000 0.01608 -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 0.04502 0.00000 0.00000 0.05583 -0.00009 51 3S -0.02821 0.00000 0.00000 0.00226 -0.00003 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00979 0.00000 0.00000 0.00779 0.00006 55 4XX -0.00170 0.00000 0.00000 -0.00334 0.00001 56 4YY -0.00170 0.00000 0.00000 -0.00334 0.00000 57 4ZZ 0.00847 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 0.00052 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00052 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 2.04321 47 2S 0.00018 0.18005 48 2PX 0.00000 0.00000 0.28477 49 2PY 0.00000 0.00000 0.00000 0.28477 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12482 51 3S -0.02516 0.09820 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07333 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07333 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 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 -0.00393 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 0.08853 52 3PX 0.00000 0.04947 53 3PY 0.00000 0.00000 0.04947 54 3PZ 0.00000 0.00000 0.00000 0.00549 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 -0.00362 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 0.00275 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 0.50803 2 2S 0.16572 3 3PX 0.00416 4 3PY 0.01324 5 3PZ 0.00657 6 2 H 1S 0.50803 7 2S 0.16572 8 3PX 0.01097 9 3PY 0.00643 10 3PZ 0.00657 11 3 H 1S 0.50803 12 2S 0.16572 13 3PX 0.01097 14 3PY 0.00643 15 3PZ 0.00657 16 4 H 1S 0.52246 17 2S 0.58890 18 3PX 0.00107 19 3PY 0.00363 20 3PZ 0.00090 21 5 H 1S 0.52246 22 2S 0.58890 23 3PX 0.00299 24 3PY 0.00171 25 3PZ 0.00090 26 6 H 1S 0.52246 27 2S 0.58890 28 3PX 0.00299 29 3PY 0.00171 30 3PZ 0.00090 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80878 34 2PY 0.80878 35 2PZ 0.92303 36 3S 0.84750 37 3PX 0.43257 38 3PY 0.43257 39 3PZ 0.57288 40 4XX -0.01099 41 4YY -0.01099 42 4ZZ -0.01309 43 4XY 0.00459 44 4XZ 0.00812 45 4YZ 0.00812 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60232 49 2PY 0.60232 50 2PZ 0.31529 51 3S 0.33512 52 3PX 0.25531 53 3PY 0.25531 54 3PZ 0.04272 55 4XX 0.01262 56 4YY 0.01262 57 4ZZ 0.00904 58 4XY 0.00958 59 4XZ 0.00280 60 4YZ 0.00280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021357 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418971 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021357 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766731 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766731 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766731 7 N 0.338483 0.338483 0.338483 -0.027545 -0.027545 -0.027545 8 B -0.017535 -0.017535 -0.017535 0.417340 0.417340 0.417340 7 8 1 H 0.338483 -0.017535 2 H 0.338483 -0.017535 3 H 0.338483 -0.017535 4 H -0.027545 0.417340 5 H -0.027545 0.417340 6 H -0.027545 0.417340 7 N 6.475939 0.182850 8 B 0.182850 3.582046 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116970 5 H -0.116970 6 H -0.116970 7 N -0.591601 8 B 0.035690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315220 8 B -0.315220 APT charges: 1 1 H 0.180577 2 H 0.180581 3 H 0.180581 4 H -0.235403 5 H -0.235401 6 H -0.235401 7 N -0.363318 8 B 0.527770 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178422 8 B -0.178434 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5652 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1082 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3554 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5919 ZZZ= 18.3937 XYY= 0.0000 XXY= -1.5919 XXZ= 8.1088 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1088 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2964 YYYY= -34.2964 ZZZZ= -106.7229 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5234 YYZZ= -23.5234 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043493966818D+01 E-N=-2.729564461738D+02 KE= 8.236638001819D+01 Symmetry A' KE= 7.822409720613D+01 Symmetry A" KE= 4.142282812063D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413431 21.956809 2 (A1)--O -6.674654 10.799454 3 (A1)--O -0.947389 1.854137 4 (E)--O -0.547839 1.347937 5 (E)--O -0.547839 1.347937 6 (A1)--O -0.503768 1.216542 7 (A1)--O -0.346818 1.213965 8 (E)--O -0.266990 0.723205 9 (E)--O -0.266990 0.723205 10 (A1)--V 0.028115 1.063503 11 (E)--V 0.105801 1.056160 12 (E)--V 0.105801 1.056160 13 (A1)--V 0.185678 1.078841 14 (E)--V 0.220636 0.666556 15 (E)--V 0.220636 0.666556 16 (A1)--V 0.249556 1.207404 17 (E)--V 0.455005 1.389701 18 (E)--V 0.455005 1.389701 19 (A1)--V 0.478557 1.641495 20 (E)--V 0.652937 1.724201 21 (E)--V 0.652937 1.724201 22 (A1)--V 0.668623 2.060999 23 (A1)--V 0.788717 2.228215 24 (E)--V 0.801331 2.818010 25 (E)--V 0.801331 2.818010 26 (A1)--V 0.887373 2.302755 27 (E)--V 0.956546 2.076315 28 (E)--V 0.956546 2.076315 29 (A1)--V 0.999417 2.325129 30 (E)--V 1.184980 2.115830 31 (E)--V 1.184980 2.115830 32 (A1)--V 1.441472 2.589149 33 (E)--V 1.549009 2.505683 34 (E)--V 1.549009 2.505683 35 (A1)--V 1.660681 2.851513 36 (E)--V 1.760697 2.729958 37 (E)--V 1.760697 2.729958 38 (A2)--V 2.005154 2.906545 39 (A2)--V 2.086577 2.772311 40 (E)--V 2.180920 3.442024 41 (E)--V 2.180920 3.442024 42 (E)--V 2.270284 3.109383 43 (E)--V 2.270284 3.109383 44 (A1)--V 2.294349 3.614706 45 (E)--V 2.443094 3.301689 46 (E)--V 2.443094 3.301689 47 (A1)--V 2.447981 3.174348 48 (E)--V 2.691514 3.490043 49 (E)--V 2.691514 3.490043 50 (A1)--V 2.724474 3.721902 51 (E)--V 2.906414 3.974053 52 (E)--V 2.906414 3.974053 53 (A1)--V 3.040188 4.391616 54 (A1)--V 3.163380 5.630163 55 (E)--V 3.218764 4.592787 56 (E)--V 3.218764 4.592787 57 (E)--V 3.401672 5.212716 58 (E)--V 3.401672 5.212716 59 (A1)--V 3.637073 7.738852 60 (A1)--V 4.113343 9.217332 Total kinetic energy from orbitals= 8.236638001819D+01 Exact polarizability: 24.110 0.000 24.110 0.000 0.000 22.954 Approx polarizability: 31.244 0.000 31.244 0.000 0.000 26.342 ******************************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: BH3NH3 frequency and MOs 2 redo c3v 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) 0.56150 0.09976 2 H 1 S Ryd( 2S) 0.00110 0.55198 3 H 1 px Ryd( 2p) 0.00022 2.29792 4 H 1 py Ryd( 2p) 0.00056 2.91464 5 H 1 pz Ryd( 2p) 0.00031 2.37499 6 H 2 S Val( 1S) 0.56150 0.09976 7 H 2 S Ryd( 2S) 0.00110 0.55198 8 H 2 px Ryd( 2p) 0.00048 2.76046 9 H 2 py Ryd( 2p) 0.00031 2.45210 10 H 2 pz Ryd( 2p) 0.00031 2.37499 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55198 13 H 3 px Ryd( 2p) 0.00048 2.76046 14 H 3 py Ryd( 2p) 0.00031 2.45210 15 H 3 pz Ryd( 2p) 0.00031 2.37499 16 H 4 S Val( 1S) 1.05827 0.04387 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00001 2.33161 19 H 4 py Ryd( 2p) 0.00029 2.90375 20 H 4 pz Ryd( 2p) 0.00008 2.33620 21 H 5 S Val( 1S) 1.05827 0.04387 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00022 2.76071 24 H 5 py Ryd( 2p) 0.00008 2.47464 25 H 5 pz Ryd( 2p) 0.00008 2.33620 26 H 6 S Val( 1S) 1.05827 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00022 2.76071 29 H 6 py Ryd( 2p) 0.00008 2.47464 30 H 6 pz Ryd( 2p) 0.00008 2.33620 31 N 7 S Cor( 1S) 1.99973 -14.26088 32 N 7 S Val( 2S) 1.43848 -0.67187 33 N 7 S Ryd( 3S) 0.00104 1.39021 34 N 7 S Ryd( 4S) 0.00000 3.83674 35 N 7 px Val( 2p) 1.44429 -0.27996 36 N 7 px Ryd( 3p) 0.00046 0.76247 37 N 7 py Val( 2p) 1.44429 -0.27996 38 N 7 py Ryd( 3p) 0.00046 0.76247 39 N 7 pz Val( 2p) 1.62710 -0.30118 40 N 7 pz Ryd( 3p) 0.00337 0.79996 41 N 7 dxy Ryd( 3d) 0.00029 2.38732 42 N 7 dxz Ryd( 3d) 0.00111 2.16251 43 N 7 dyz Ryd( 3d) 0.00111 2.16251 44 N 7 dx2y2 Ryd( 3d) 0.00029 2.38732 45 N 7 dz2 Ryd( 3d) 0.00004 2.30071 46 B 8 S Cor( 1S) 1.99948 -6.58903 47 B 8 S Val( 2S) 0.85099 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80501 49 B 8 S Ryd( 4S) 0.00001 3.57320 50 B 8 px Val( 2p) 0.95392 0.11550 51 B 8 px Ryd( 3p) 0.00097 0.44953 52 B 8 py Val( 2p) 0.95392 0.11550 53 B 8 py Ryd( 3p) 0.00097 0.44953 54 B 8 pz Val( 2p) 0.40526 0.09575 55 B 8 pz Ryd( 3p) 0.00133 0.48330 56 B 8 dxy Ryd( 3d) 0.00093 1.98434 57 B 8 dxz Ryd( 3d) 0.00008 1.70339 58 B 8 dyz Ryd( 3d) 0.00008 1.70339 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98434 60 B 8 dz2 Ryd( 3d) 0.00143 1.93878 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43631 0.00000 0.56150 0.00219 0.56369 H 2 0.43631 0.00000 0.56150 0.00219 0.56369 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 -0.05879 0.00000 1.05827 0.00052 1.05879 H 5 -0.05879 0.00000 1.05827 0.00052 1.05879 H 6 -0.05879 0.00000 1.05827 0.00052 1.05879 N 7 -0.96209 1.99973 5.95417 0.00819 7.96209 B 8 -0.17048 1.99948 3.16408 0.00692 5.17048 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% 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 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 7 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3435 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0021 2. (1.99648) BD ( 1) H 2 - N 7 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0021 3. (1.99648) BD ( 1) H 3 - N 7 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 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 0.0000 0.0162 0.0080 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2260 -0.0155 0.0000 0.0000 0.0040 -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 0.0140 -0.0081 0.0080 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2260 -0.0155 -0.0219 0.0035 -0.0020 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 -0.0140 -0.0081 0.0080 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2260 -0.0155 0.0219 -0.0035 -0.0020 0.0127 -0.0157 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9049* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 ( 18.11%) 0.4256* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 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( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0000 -0.0415 0.2941 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.0000 0.1385 -0.9448 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0359 0.0207 0.2941 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1199 -0.0692 -0.9448 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0359 0.0207 0.2941 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1199 -0.0692 -0.9448 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0000 -0.0343 0.1384 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.14%)p99.99( 99.86%) 25. (0.00001) RY*( 4) H 4 s( 1.92%)p50.96( 98.08%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0297 0.0172 0.1384 27. (0.00001) RY*( 2) H 5 s( 0.11%)p99.99( 99.89%) 28. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 29. (0.00001) RY*( 4) H 5 s( 1.92%)p50.96( 98.08%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0297 0.0172 0.1384 31. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 32. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 33. (0.00001) RY*( 4) H 6 s( 1.92%)p50.96( 98.08%) 34. (0.00048) RY*( 1) N 7 s( 59.91%)p 0.63( 37.74%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 0.0000 0.0000 0.0000 0.0000 0.0350 0.6133 0.0000 0.0000 0.0000 0.0000 -0.1535 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0560 0.0000 0.0000 0.0000 0.0000 -0.2205 0.9734 0.0000 0.0000 0.0000 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0560 0.0000 0.0000 0.0000 0.0000 0.9734 -0.2205 0.0000 37. (0.00003) RY*( 4) N 7 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 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( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.31( 0.57%)d52.73( 97.58%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 -0.1269 0.2436 0.0000 0.0000 0.0000 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 0.2436 -0.1269 0.0000 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 0.0000 0.0000 0.0000 0.0000 -0.0470 0.9660 0.0000 0.0000 0.0000 0.0000 0.2149 47. (0.00002) RY*( 4) B 8 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.81%)d54.31( 98.19%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 5.84%)d16.13( 94.16%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.61%)d61.16( 98.39%) 53. (0.00000) RY*(10) B 8 s( 0.75%)p 6.79( 5.07%)d99.99( 94.18%) 54. (0.00812) BD*( 1) H 1 - N 7 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3435 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0021 55. (0.00812) BD*( 1) H 2 - N 7 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0021 56. (0.00812) BD*( 1) H 3 - N 7 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 57. (0.00206) BD*( 1) H 4 - B 8 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0000 -0.0162 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.0000 0.0000 0.8161 -0.0070 0.2260 0.0155 0.0000 0.0000 -0.0040 0.0253 0.0157 58. (0.00206) BD*( 1) H 5 - B 8 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0140 0.0081 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.7067 -0.0060 -0.4080 0.0035 0.2260 0.0155 0.0219 -0.0035 0.0020 -0.0127 0.0157 59. (0.00206) BD*( 1) H 6 - B 8 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0140 0.0081 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.7067 0.0060 -0.4080 0.0035 0.2260 0.0155 -0.0219 0.0035 0.0020 -0.0127 0.0157 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.11%) 0.4256* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8029 0.0434 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 81.89%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 0.0000 0.0000 0.0000 0.0000 0.9175 0.0261 0.0000 0.0000 0.0000 0.0000 0.0507 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 7 111.0 270.0 -- -- -- 67.3 90.0 1.7 2. BD ( 1) H 2 - N 7 111.0 30.0 -- -- -- 67.3 210.0 1.7 3. BD ( 1) H 3 - N 7 111.0 150.0 -- -- -- 67.3 330.0 1.7 4. BD ( 1) H 4 - B 8 75.4 90.0 -- -- -- 106.6 270.0 2.0 5. BD ( 1) H 5 - B 8 75.4 330.0 -- -- -- 106.6 150.0 2.0 6. BD ( 1) H 6 - B 8 75.4 210.0 -- -- -- 106.6 30.0 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 / 45. RY*( 2) B 8 0.52 1.22 0.023 1. BD ( 1) H 1 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 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 0.035 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.47 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 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 1.99648 -0.67477 60(g),45(v) 2. BD ( 1) H 2 - N 7 1.99648 -0.67477 60(g) 3. BD ( 1) H 3 - N 7 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 8 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59796 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26075 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58909 60(g) 10. RY*( 1) H 1 0.00119 0.71998 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15139 13. RY*( 4) H 1 0.00001 2.96011 14. RY*( 1) H 2 0.00119 0.71998 15. RY*( 2) H 2 0.00022 2.29792 16. RY*( 3) H 2 0.00021 2.15139 17. RY*( 4) H 2 0.00001 2.96011 18. RY*( 1) H 3 0.00119 0.71998 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15139 21. RY*( 4) H 3 0.00001 2.96011 22. RY*( 1) H 4 0.00014 0.83238 23. RY*( 2) H 4 0.00001 2.33161 24. RY*( 3) H 4 0.00001 2.90612 25. RY*( 4) H 4 0.00001 2.30137 26. RY*( 1) H 5 0.00014 0.83238 27. RY*( 2) H 5 0.00001 2.76259 28. RY*( 3) H 5 0.00001 2.47513 29. RY*( 4) H 5 0.00001 2.30137 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.76259 32. RY*( 3) H 6 0.00001 2.47513 33. RY*( 4) H 6 0.00001 2.30137 34. RY*( 1) N 7 0.00048 1.25772 35. RY*( 2) N 7 0.00032 2.28893 36. RY*( 3) N 7 0.00032 2.28893 37. RY*( 4) N 7 0.00003 0.95482 38. RY*( 5) N 7 0.00000 3.82321 39. RY*( 6) N 7 0.00000 2.25286 40. RY*( 7) N 7 0.00000 0.76437 41. RY*( 8) N 7 0.00000 0.76597 42. RY*( 9) N 7 0.00000 2.25125 43. RY*( 10) N 7 0.00000 2.29889 44. RY*( 1) B 8 0.00100 0.54823 45. RY*( 2) B 8 0.00100 0.54823 46. RY*( 3) B 8 0.00067 0.60728 47. RY*( 4) B 8 0.00002 0.82441 48. RY*( 5) B 8 0.00000 3.51455 49. RY*( 6) B 8 0.00000 1.95200 50. RY*( 7) B 8 0.00000 1.63078 51. RY*( 8) B 8 0.00000 1.63810 52. RY*( 9) B 8 0.00000 1.94468 53. RY*( 10) B 8 0.00000 1.83580 54. BD*( 1) H 1 - N 7 0.00812 0.41800 55. BD*( 1) H 2 - N 7 0.00812 0.41800 56. BD*( 1) H 3 - N 7 0.00812 0.41800 57. BD*( 1) H 4 - B 8 0.00206 0.48687 58. BD*( 1) H 5 - B 8 0.00206 0.48687 59. BD*( 1) H 6 - B 8 0.00206 0.48687 60. BD*( 1) N 7 - B 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- 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 --- -0.0617 -0.0457 -0.0067 21.6818 21.6878 40.5525 Low frequencies --- 266.0206 632.3610 640.1375 Diagonal vibrational polarizability: 2.5455898 2.5456076 5.0198657 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 A2 A1 E Frequencies -- 266.0048 632.3610 640.1373 Red. masses -- 1.0078 4.9953 1.0452 Frc consts -- 0.0420 1.1769 0.2523 IR Inten -- 0.0000 13.9882 3.5392 Atom AN X Y Z X Y Z X Y Z 1 1 -0.45 0.00 0.00 0.00 0.00 0.36 0.00 -0.17 0.59 2 1 0.22 -0.39 0.00 0.00 0.00 0.36 0.02 -0.20 -0.29 3 1 0.22 0.39 0.00 0.00 0.00 0.36 -0.02 -0.20 -0.29 4 1 -0.36 0.00 0.00 0.00 -0.03 -0.29 0.00 -0.11 0.46 5 1 0.18 0.32 0.00 -0.03 0.02 -0.29 -0.02 -0.14 -0.23 6 1 0.18 -0.32 0.00 0.03 0.02 -0.29 0.02 -0.14 -0.23 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 -- 640.1378 1069.4811 1069.4825 Red. masses -- 1.0452 1.3346 1.3346 Frc consts -- 0.2523 0.8994 0.8994 IR Inten -- 3.5368 40.5370 40.5393 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.00 0.00 0.00 0.07 -0.45 -0.13 0.00 0.00 2 1 -0.18 0.02 -0.51 -0.03 0.11 0.22 -0.08 0.03 -0.39 3 1 -0.18 -0.02 0.51 0.03 0.11 0.22 -0.08 -0.03 0.39 4 1 -0.15 0.00 0.00 0.00 -0.04 0.63 0.17 0.00 0.00 5 1 -0.12 -0.02 0.40 -0.06 -0.14 -0.31 0.07 0.06 -0.54 6 1 -0.12 0.02 -0.40 0.06 -0.14 -0.31 0.07 -0.06 0.54 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 A1 E E Frequencies -- 1196.7329 1203.6026 1203.6028 Red. masses -- 1.1453 1.0609 1.0609 Frc consts -- 0.9664 0.9055 0.9055 IR Inten -- 108.9957 3.4956 3.4963 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 2 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 3 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 4 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 5 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 6 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 10 11 12 A1 E E Frequencies -- 1330.1456 1676.6344 1676.6349 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2293 1.7482 1.7482 IR Inten -- 113.6182 27.5370 27.5372 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 2 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 3 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 4 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 7 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A1 E E Frequencies -- 2470.3847 2530.4046 2530.4050 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2162 4.2162 IR Inten -- 67.2646 231.3403 231.3156 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 0.00 -0.01 0.01 2 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 4 1 0.00 0.56 0.15 -0.01 0.00 0.00 0.00 0.78 0.22 5 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 6 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -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 -0.10 0.00 0.00 0.00 -0.10 0.00 16 17 18 A1 E E Frequencies -- 3462.5209 3579.3901 3579.3904 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2545 8.2437 8.2437 IR Inten -- 2.5084 27.9208 27.9209 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 2 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 3 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 0.57 -0.34 0.25 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 0.00 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 -- 24.56487 103.13249 103.13249 X 0.00000 0.25304 0.96746 Y 0.00000 0.96746 -0.25304 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52592 0.83983 0.83983 Rotational constants (GHZ): 73.46837 17.49925 17.49925 Zero-point vibrational energy 183970.4 (Joules/Mol) 43.96999 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.72 909.83 921.01 921.01 1538.74 (Kelvin) 1538.74 1721.83 1731.71 1731.71 1913.78 2412.30 2412.30 3554.33 3640.68 3640.68 4981.79 5149.94 5149.94 Zero-point correction= 0.070071 (Hartree/Particle) Thermal correction to Energy= 0.073910 Thermal correction to Enthalpy= 0.074854 Thermal correction to Gibbs Free Energy= 0.047612 Sum of electronic and zero-point Energies= -83.154619 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.002 57.337 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.602 6.040 3.091 Vibration 1 0.672 1.735 1.622 Q Log10(Q) Ln(Q) Total Bot 0.125944D-21 -21.899823 -50.426207 Total V=0 0.213975D+11 10.330362 23.786538 Vib (Bot) 0.959744D-32 -32.017845 -73.723812 Vib (Bot) 1 0.728005D+00 -0.137866 -0.317448 Vib (V=0) 0.163058D+01 0.212341 0.488933 Vib (V=0) 1 0.138317D+01 0.140876 0.324379 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192876D+04 3.285278 7.564632 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000102417 -0.000059255 2 1 0.000088696 0.000051209 -0.000059255 3 1 -0.000088696 0.000051209 -0.000059255 4 1 0.000000000 0.000113920 0.000044773 5 1 0.000098658 -0.000056960 0.000044773 6 1 -0.000098658 -0.000056960 0.000044773 7 7 0.000000000 0.000000000 0.000086093 8 5 0.000000000 0.000000000 -0.000042648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113920 RMS 0.000063305 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 --- 0.00270 0.01764 0.01764 0.04248 0.05834 Eigenvalues --- 0.05834 0.08909 0.08909 0.12363 0.14028 Eigenvalues --- 0.14028 0.19822 0.30435 0.50811 0.50811 Eigenvalues --- 0.61184 0.94698 0.94698 Angle between quadratic step and forces= 48.51 degrees. ClnCor: largest displacement from symmetrization is 2.17D-08 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 5. TrRot= 0.000000 0.000000 0.000007 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 1.79667 -0.00010 0.00000 -0.00014 -0.00014 1.79654 Z1 2.07265 -0.00006 0.00000 -0.00063 -0.00062 2.07203 X2 -1.55596 0.00009 0.00000 0.00012 0.00012 -1.55585 Y2 -0.89834 0.00005 0.00000 0.00007 0.00007 -0.89827 Z2 2.07265 -0.00006 0.00000 -0.00063 -0.00062 2.07203 X3 1.55596 -0.00009 0.00000 -0.00012 -0.00012 1.55585 Y3 -0.89834 0.00005 0.00000 0.00007 0.00007 -0.89827 Z3 2.07265 -0.00006 0.00000 -0.00063 -0.00062 2.07203 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.21285 0.00011 0.00000 0.00047 0.00047 -2.21238 Z4 -2.34656 0.00004 0.00000 0.00057 0.00058 -2.34598 X5 -1.91638 0.00010 0.00000 0.00041 0.00041 -1.91597 Y5 1.10642 -0.00006 0.00000 -0.00023 -0.00023 1.10619 Z5 -2.34656 0.00004 0.00000 0.00057 0.00058 -2.34598 X6 1.91638 -0.00010 0.00000 -0.00041 -0.00041 1.91597 Y6 1.10642 -0.00006 0.00000 -0.00023 -0.00023 1.10619 Z6 -2.34656 0.00004 0.00000 0.00057 0.00058 -2.34598 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 1.38189 0.00009 0.00000 -0.00021 -0.00021 1.38168 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 -1.77030 -0.00004 0.00000 0.00033 0.00034 -1.76996 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-1.788096D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d,p)|B1H6N1|AM8616|16 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |BH3NH3 frequency and MOs 2 redo c3v||0,1|H,0.0000000033,0.95075805,1. 09679996|H,-0.8233806248,-0.4753790205,1.09679996|H,0.8233806215,-0.47 53790262,1.09679996|H,-0.000000004,-1.17098717,-1.24174683|H,-1.014104 6357,0.5854935902,-1.24174683|H,1.0141046397,0.5854935832,-1.24174683| N,0.,0.0000000011,0.73126506|B,0.,0.0000000011,-0.93680294||Version=EM 64W-G09RevD.01|State=1-A1|HF=-83.2246901|RMSD=5.646e-009|RMSF=6.330e-0 05|ZeroPoint=0.0700706|Thermal=0.07391|Dipole=0.,0.,2.1894995|DipoleDe riv=0.2038038,0.,0.,0.,0.1719045,-0.0372333,0.,-0.0605662,0.1660217,0. 1798794,-0.0138115,0.032243,-0.0138112,0.1958298,0.0186142,0.0524421,0 .0302779,0.1660346,0.1798794,0.0138115,-0.032243,0.0138112,0.1958298,0 .0186142,-0.0524421,0.0302779,0.1660346,-0.1045757,0.,0.,0.,-0.4051384 ,-0.0880629,0.,0.0138291,-0.1964935,-0.3300127,0.1301379,-0.076241,0.1 301505,-0.1797139,0.0440186,0.0119891,-0.0069214,-0.1964762,-0.3300127 ,-0.1301379,0.076241,-0.1301505,-0.1797139,0.0440186,-0.0119891,-0.006 9214,-0.1964762,-0.1986087,0.,0.,0.,-0.1986458,0.0000123,0.,-0.0000203 ,-0.6926985,0.3996771,0.,0.,0.,0.3996413,0.000049,0.,0.0000684,0.78399 31|Polar=24.1104803,0.,24.109772,0.,0.0004386,22.9538728|PG=C03V [C3(B 1N1),3SGV(H2)]|NImag=0||0.05922797,0.,0.40261212,0.,0.12829715,0.08775 559,0.00221268,0.00281936,-0.00036046,0.31676608,-0.03194789,-0.014604 68,0.01583247,0.14868970,0.14507401,-0.01389155,-0.00760407,0.00306000 ,-0.11110859,-0.06414858,0.08775559,0.00221268,-0.00281936,0.00036046, -0.02301337,0.01738363,-0.01353109,0.31676608,0.03194789,-0.01460468,0 .01583247,-0.01738363,0.01062136,-0.00822840,-0.14868970,0.14507401,0. 01389155,-0.00760407,0.00306000,0.01353109,-0.00822840,0.00306000,0.11 110859,-0.06414858,0.08775559,0.00081801,0.,0.,-0.00015663,0.00017848, -0.00070881,-0.00015663,-0.00017848,0.00070881,0.03140447,0.,0.0016545 3,0.00131832,0.00034590,-0.00047215,-0.00089835,-0.00034590,-0.0004721 5,-0.00089835,0.,0.20892984,0.,0.00002854,-0.00667788,-0.00057087,-0.0 0033211,0.00191972,0.00057087,-0.00033211,0.00191972,0.,0.04801572,0.0 5021871,-0.00062034,-0.00007818,-0.00042359,-0.00016620,0.00035143,-0. 00113240,0.00144540,-0.00036222,0.00114170,0.00204493,0.00091786,0.000 52877,0.16454850,0.00008924,-0.00000844,0.00106302,0.00018401,-0.00046 258,-0.00016467,-0.00036222,0.00102714,-0.00065916,0.01632615,-0.00791 091,0.00552819,-0.07687074,0.07578581,-0.00000218,0.00066045,0.0019197 2,-0.00057305,-0.00032833,0.00191972,0.00002472,-0.00001427,-0.0066778 8,0.00505194,-0.00230617,0.00436696,0.04158283,-0.02400786,0.05021871, -0.00062034,0.00007818,0.00042359,0.00144540,0.00036222,-0.00114170,-0 .00016620,-0.00035143,0.00113240,0.00204493,-0.00091786,-0.00052877,-0 .01288883,-0.00770414,0.00452317,0.16454850,-0.00008924,-0.00000844,0. 00106302,0.00036222,0.00102714,-0.00065916,-0.00018401,-0.00046258,-0. 00016467,-0.01632615,-0.00791091,0.00552819,0.00770414,0.00702284,-0.0 0322203,0.07687074,0.07578581,0.00000218,0.00066045,0.00191972,-0.0000 2472,-0.00001427,-0.00667788,0.00057305,-0.00032833,0.00191972,-0.0050 5194,-0.00230617,0.00436696,-0.00452317,-0.00322203,0.00436696,-0.0415 8283,-0.02400786,0.05021871,-0.06395542,0.,0.,-0.29874911,-0.13555828, 0.12138037,-0.29874911,0.13555828,-0.12138037,0.00042222,0.,0.,0.00038 586,0.00002132,-0.02205341,0.00038586,-0.00002132,0.02205341,0.7136305 9,0.,-0.37701301,-0.14015844,-0.13555797,-0.14222009,0.07007893,0.1355 5797,-0.14222010,0.07007893,0.,0.00037317,-0.02546478,0.00002170,0.000 40997,0.01273276,-0.00002170,0.00040997,0.01273276,0.,0.71362964,0.,-0 .11174162,-0.08618667,0.09677083,0.05587058,-0.08618661,-0.09677083,0. 05587058,-0.08618661,0.,-0.00156296,-0.01413303,-0.00135248,0.00078057 ,-0.01413351,0.00135248,0.00078057,-0.01413351,0.,0.00000242,0.3575706 5,0.00072516,0.,0.,0.00166071,0.00054017,0.02013346,0.00166071,-0.0005 4017,-0.02013346,-0.03642149,0.,0.,-0.15474859,0.06831646,-0.02855365, -0.15474859,-0.06831646,0.02855365,-0.05337076,0.,0.,0.39524190,0.,0.0 0197222,-0.02324827,0.00054013,0.00103699,0.01162415,-0.00054013,0.001 03699,0.01162415,0.,-0.19419125,-0.03297148,0.06831652,-0.07586395,0.0 1648532,-0.06831652,-0.07586395,0.01648532,0.,-0.05336902,0.00000215,0 .,0.39524190,0.,-0.00269725,-0.00485073,0.00233584,0.00134866,-0.00485 039,-0.00233584,0.00134866,-0.00485039,0.,-0.04136095,-0.04198092,-0.0 3582141,0.02068126,-0.04198012,0.03582141,0.02068126,-0.04198012,0.,-0 .00000275,-0.05660987,0.,-0.00000052,0.19710025||0.,0.00010242,0.00005 926,-0.00008870,-0.00005121,0.00005926,0.00008870,-0.00005121,0.000059 26,0.,-0.00011392,-0.00004477,-0.00009866,0.00005696,-0.00004477,0.000 09866,0.00005696,-0.00004477,0.,0.,-0.00008609,0.,0.,0.00004265|||@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 1 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 16 20:44:00 2018.