Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12864. 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 21-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\SIM_NH3BH3_631G_freq.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; ------------------------ NH3BH3 frequency and MOs ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0.95063 1.09686 H -0.82327 -0.47531 1.09686 H 0.82327 -0.47531 1.09686 H 0. -1.17085 -1.2413 H -1.01399 0.58543 -1.2413 H 1.01399 0.58543 -1.2413 N 0. 0. 0.73135 B 0. 0. -0.93722 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 0.950627 1.096858 2 1 0 -0.823267 -0.475313 1.096858 3 1 0 0.823267 -0.475313 1.096858 4 1 0 0.000000 -1.170854 -1.241299 5 1 0 -1.013989 0.585427 -1.241299 6 1 0 1.013989 0.585427 -1.241299 7 7 0 0.000000 0.000000 0.731349 8 5 0 0.000000 0.000000 -0.937224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646534 0.000000 3 H 1.646534 1.646534 0.000000 4 H 3.157160 2.574592 2.574592 0.000000 5 H 2.574592 2.574592 3.157160 2.027979 0.000000 6 H 2.574592 3.157160 2.574592 2.027979 2.027979 7 N 1.018474 1.018474 1.018474 2.293957 2.293957 8 B 2.245258 2.245258 2.245258 1.209694 1.209694 6 7 8 6 H 0.000000 7 N 2.293957 0.000000 8 B 1.209694 1.668573 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 0.950627 1.096858 2 1 0 -0.823267 -0.475313 1.096858 3 1 0 0.823267 -0.475313 1.096858 4 1 0 0.000000 -1.170854 -1.241299 5 1 0 -1.013989 0.585427 -1.241299 6 1 0 1.013989 0.585427 -1.241299 7 7 0 0.000000 0.000000 0.731349 8 5 0 0.000000 0.000000 -0.937224 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4865062 17.4953012 17.4953012 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 40.4355750546 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) = -83.2246900983 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= 6.99D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.65D-09 3.37D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.71D-12 6.88D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.47D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 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 -- -14.41331 -6.67460 -0.94735 -0.54780 -0.54780 Alpha occ. eigenvalues -- -0.50373 -0.34675 -0.26709 -0.26709 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18552 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65286 0.65286 0.66871 0.78880 0.80147 Alpha virt. eigenvalues -- 0.80147 0.88743 0.95674 0.95674 0.99951 Alpha virt. eigenvalues -- 1.18501 1.18501 1.44152 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66073 1.76077 1.76077 2.00531 2.08650 Alpha virt. eigenvalues -- 2.18122 2.18122 2.27055 2.27055 2.29435 Alpha virt. eigenvalues -- 2.44341 2.44341 2.44755 2.69184 2.69184 Alpha virt. eigenvalues -- 2.72480 2.90678 2.90678 3.04092 3.16382 Alpha virt. eigenvalues -- 3.21924 3.21924 3.40208 3.40208 3.63683 Alpha virt. eigenvalues -- 4.11345 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41331 -6.67460 -0.94735 -0.54780 -0.54780 1 1 H 1S 0.00022 0.00012 0.13834 0.27404 0.00000 2 2S -0.00040 0.00134 0.01202 0.15460 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.01218 4 3PY 0.00008 -0.00013 -0.01847 -0.00935 0.00000 5 3PZ 0.00003 -0.00023 -0.00528 -0.00654 0.00000 6 2 H 1S 0.00022 0.00012 0.13834 -0.13702 -0.23733 7 2S -0.00040 0.00134 0.01202 -0.07730 -0.13388 8 3PX -0.00007 0.00011 0.01599 -0.00932 -0.00397 9 3PY -0.00004 0.00007 0.00923 0.00680 -0.00932 10 3PZ 0.00003 -0.00023 -0.00528 0.00327 0.00566 11 3 H 1S 0.00022 0.00012 0.13834 -0.13702 0.23733 12 2S -0.00040 0.00134 0.01202 -0.07730 0.13388 13 3PX 0.00007 -0.00011 -0.01599 0.00932 -0.00397 14 3PY -0.00004 0.00007 0.00923 0.00680 0.00932 15 3PZ 0.00003 -0.00023 -0.00528 0.00327 -0.00566 16 4 H 1S 0.00004 -0.00063 0.00783 -0.02020 0.00000 17 2S 0.00008 0.00507 0.00793 -0.01934 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00091 19 3PY 0.00001 0.00030 0.00134 -0.00044 0.00000 20 3PZ -0.00002 0.00009 0.00083 -0.00059 0.00000 21 5 H 1S 0.00004 -0.00063 0.00783 0.01010 -0.01749 22 2S 0.00008 0.00507 0.00793 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 0.01010 0.01749 27 2S 0.00008 0.00507 0.00793 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 0.42798 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 0.06401 0.00000 0.00000 36 3S 0.00450 0.00153 0.43478 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.25307 38 3PY 0.00000 0.00000 0.00000 0.25307 0.00000 39 3PZ -0.00033 -0.00171 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 0.01947 45 4YZ 0.00000 0.00000 0.00000 0.01947 0.00000 46 8 B 1S -0.00001 0.99298 -0.02700 0.00000 0.00000 47 2S -0.00017 0.05631 0.03779 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.04739 49 2PY 0.00000 0.00000 0.00000 0.04739 0.00000 50 2PZ 0.00021 0.00146 0.04145 0.00000 0.00000 51 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 -0.00179 53 3PY 0.00000 0.00000 0.00000 -0.00179 0.00000 54 3PZ -0.00024 -0.00135 -0.00934 0.00000 0.00000 55 4XX 0.00000 -0.00921 -0.00342 0.00079 0.00000 56 4YY 0.00000 -0.00921 -0.00342 -0.00079 0.00000 57 4ZZ 0.00046 -0.00924 0.01342 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00091 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00729 60 4YZ 0.00000 0.00000 0.00000 0.00729 0.00000 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50373 -0.34675 -0.26709 -0.26709 0.02818 1 1 H 1S 0.06596 0.04115 0.00000 -0.06623 -0.06476 2 2S 0.03291 0.06126 0.00000 -0.06966 -0.84312 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 0.00996 0.00000 -0.00226 -0.00242 6 2 H 1S 0.06596 0.04115 0.05736 0.03312 -0.06476 7 2S 0.03291 0.06126 0.06033 0.03483 -0.84312 8 3PX 0.00530 0.00255 0.00039 0.00122 0.01031 9 3PY 0.00306 0.00147 0.00122 -0.00102 0.00595 10 3PZ 0.00819 0.00996 0.00195 0.00113 -0.00242 11 3 H 1S 0.06596 0.04115 -0.05736 0.03312 -0.06476 12 2S 0.03291 0.06126 -0.06033 0.03483 -0.84312 13 3PX -0.00530 -0.00255 0.00039 -0.00122 -0.01031 14 3PY 0.00306 0.00147 -0.00122 -0.00102 0.00595 15 3PZ 0.00819 0.00996 -0.00195 0.00113 -0.00242 16 4 H 1S -0.10032 0.13717 0.00000 -0.27190 0.01756 17 2S -0.07605 0.14660 0.00000 -0.31808 -0.10518 18 3PX 0.00000 0.00000 0.00543 0.00000 0.00000 19 3PY -0.00732 0.00599 0.00000 -0.00559 0.00167 20 3PZ -0.00295 -0.00066 0.00000 -0.00495 -0.00460 21 5 H 1S -0.10032 0.13717 -0.23547 0.13595 0.01756 22 2S -0.07605 0.14660 -0.27546 0.15904 -0.10518 23 3PX -0.00634 0.00518 -0.00284 0.00477 0.00144 24 3PY 0.00366 -0.00299 0.00477 0.00267 -0.00083 25 3PZ -0.00295 -0.00066 -0.00428 0.00247 -0.00460 26 6 H 1S -0.10032 0.13717 0.23547 0.13595 0.01756 27 2S -0.07605 0.14660 0.27546 0.15904 -0.10518 28 3PX 0.00634 -0.00518 -0.00284 -0.00477 -0.00144 29 3PY 0.00366 -0.00299 -0.00477 0.00267 -0.00083 30 3PZ -0.00295 -0.00066 0.00428 0.00247 -0.00460 31 7 N 1S 0.01262 0.05037 0.00000 0.00000 -0.13142 32 2S -0.02576 -0.12073 0.00000 0.00000 0.19933 33 2PX 0.00000 0.00000 -0.07190 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.07190 0.00000 35 2PZ 0.39083 0.38040 0.00000 0.00000 0.16039 36 3S -0.05281 -0.22914 0.00000 0.00000 1.77353 37 3PX 0.00000 0.00000 -0.02331 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.02331 0.00000 39 3PZ 0.24638 0.25633 0.00000 0.00000 0.30129 40 4XX 0.00144 -0.00034 0.00000 0.00554 -0.04114 41 4YY 0.00144 -0.00034 0.00000 -0.00554 -0.04114 42 4ZZ -0.00291 0.01056 0.00000 0.00000 -0.02855 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 0.16049 -0.09548 0.00000 0.00000 -0.01381 47 2S -0.24190 0.16413 0.00000 0.00000 0.01920 48 2PX 0.00000 0.00000 0.37443 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.37443 0.00000 50 2PZ -0.07392 -0.23481 0.00000 0.00000 -0.11824 51 3S -0.15366 0.13986 0.00000 0.00000 0.21209 52 3PX 0.00000 0.00000 0.15713 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.15713 0.00000 54 3PZ -0.01269 -0.05006 0.00000 0.00000 -0.22379 55 4XX 0.00310 0.01771 0.00000 0.02100 -0.00123 56 4YY 0.00310 0.01771 0.00000 -0.02100 -0.00123 57 4ZZ -0.01024 -0.03164 0.00000 0.00000 -0.00570 58 4XY 0.00000 0.00000 0.02424 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00594 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00594 0.00000 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10590 0.10590 0.18552 0.22071 0.22071 1 1 H 1S 0.00000 0.13868 -0.04230 0.00000 -0.05430 2 2S 0.00000 1.57225 -0.43326 0.00000 -0.10404 3 3PX 0.00816 0.00000 0.00000 -0.00143 0.00000 4 3PY 0.00000 0.00462 -0.00205 0.00000 -0.00099 5 3PZ 0.00000 0.00571 0.00400 0.00000 -0.01847 6 2 H 1S 0.12010 -0.06934 -0.04230 0.04703 0.02715 7 2S 1.36161 -0.78612 -0.43326 0.09010 0.05202 8 3PX -0.00142 0.00553 0.00178 -0.00110 0.00019 9 3PY -0.00553 -0.00497 0.00103 0.00019 -0.00132 10 3PZ 0.00494 -0.00285 0.00400 0.01599 0.00923 11 3 H 1S -0.12010 -0.06934 -0.04230 -0.04703 0.02715 12 2S -1.36161 -0.78612 -0.43326 -0.09010 0.05202 13 3PX -0.00142 -0.00553 -0.00178 -0.00110 -0.00019 14 3PY 0.00553 -0.00497 0.00103 -0.00019 -0.00132 15 3PZ -0.00494 -0.00285 0.00400 -0.01599 0.00923 16 4 H 1S 0.00000 -0.00722 0.04539 0.00000 0.10410 17 2S 0.00000 0.02783 0.31369 0.00000 1.89585 18 3PX -0.00216 0.00000 0.00000 0.01726 0.00000 19 3PY 0.00000 0.00042 -0.00390 0.00000 -0.00003 20 3PZ 0.00000 0.00358 0.01321 0.00000 -0.00016 21 5 H 1S 0.00626 0.00361 0.04539 0.09015 -0.05205 22 2S -0.02410 -0.01392 0.31369 1.64185 -0.94792 23 3PX -0.00085 0.00075 -0.00337 0.00429 0.00749 24 3PY -0.00075 0.00172 0.00195 0.00749 0.01294 25 3PZ -0.00310 -0.00179 0.01321 -0.00014 0.00008 26 6 H 1S -0.00626 0.00361 0.04539 -0.09015 -0.05205 27 2S 0.02410 -0.01392 0.31369 -1.64185 -0.94792 28 3PX -0.00085 -0.00075 0.00337 0.00429 -0.00749 29 3PY 0.00075 0.00172 0.00195 -0.00749 0.01294 30 3PZ 0.00310 -0.00179 0.01321 0.00014 0.00008 31 7 N 1S 0.00000 0.00000 0.02411 0.00000 0.00000 32 2S 0.00000 0.00000 -0.04945 0.00000 0.00000 33 2PX 0.41466 0.00000 0.00000 -0.00537 0.00000 34 2PY 0.00000 -0.41466 0.00000 0.00000 -0.00537 35 2PZ 0.00000 0.00000 0.33387 0.00000 0.00000 36 3S 0.00000 0.00000 -0.17783 0.00000 0.00000 37 3PX 0.99900 0.00000 0.00000 -0.19324 0.00000 38 3PY 0.00000 -0.99900 0.00000 0.00000 -0.19324 39 3PZ 0.00000 0.00000 0.80183 0.00000 0.00000 40 4XX 0.00000 -0.01254 -0.00654 0.00000 0.00178 41 4YY 0.00000 0.01254 -0.00654 0.00000 -0.00178 42 4ZZ 0.00000 0.00000 0.03138 0.00000 0.00000 43 4XY 0.01449 0.00000 0.00000 0.00206 0.00000 44 4XZ -0.00068 0.00000 0.00000 -0.03550 0.00000 45 4YZ 0.00000 0.00068 0.00000 0.00000 -0.03550 46 8 B 1S 0.00000 0.00000 -0.03313 0.00000 0.00000 47 2S 0.00000 0.00000 0.02382 0.00000 0.00000 48 2PX 0.03236 0.00000 0.00000 0.30267 0.00000 49 2PY 0.00000 -0.03236 0.00000 0.00000 0.30267 50 2PZ 0.00000 0.00000 0.36116 0.00000 0.00000 51 3S 0.00000 0.00000 0.16952 0.00000 0.00000 52 3PX -0.14102 0.00000 0.00000 1.89472 0.00000 53 3PY 0.00000 0.14102 0.00000 0.00000 1.89472 54 3PZ 0.00000 0.00000 1.36122 0.00000 0.00000 55 4XX 0.00000 -0.00413 0.01403 0.00000 -0.01681 56 4YY 0.00000 0.00413 0.01403 0.00000 0.01681 57 4ZZ 0.00000 0.00000 -0.00822 0.00000 0.00000 58 4XY 0.00477 0.00000 0.00000 -0.01942 0.00000 59 4XZ 0.00617 0.00000 0.00000 0.01420 0.00000 60 4YZ 0.00000 -0.00617 0.00000 0.00000 0.01420 16 17 18 19 20 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.24961 0.45491 0.45491 0.47858 0.65286 1 1 H 1S -0.00702 0.00000 -0.14153 0.11951 0.00000 2 2S -0.04234 0.00000 -0.10783 -0.16114 0.00000 3 3PX 0.00000 0.01613 0.00000 0.00000 0.06569 4 3PY 0.00587 0.00000 -0.00961 0.01537 0.00000 5 3PZ 0.00773 0.00000 -0.02901 -0.03036 0.00000 6 2 H 1S -0.00702 0.12256 0.07076 0.11951 0.61465 7 2S -0.04234 0.09339 0.05392 -0.16114 -0.20516 8 3PX -0.00509 -0.00318 -0.01115 -0.01331 0.02387 9 3PY -0.00294 -0.01115 0.00969 -0.00769 -0.02414 10 3PZ 0.00773 0.02513 0.01451 -0.03036 -0.00476 11 3 H 1S -0.00702 -0.12256 0.07076 0.11951 -0.61465 12 2S -0.04234 -0.09339 0.05392 -0.16114 0.20516 13 3PX 0.00509 -0.00318 0.01115 0.01331 0.02387 14 3PY -0.00294 0.01115 0.00969 -0.00769 0.02414 15 3PZ 0.00773 -0.02513 0.01451 -0.03036 0.00476 16 4 H 1S 0.00255 0.00000 0.25211 0.08532 0.00000 17 2S -1.37715 0.00000 0.09163 -0.07367 0.00000 18 3PX 0.00000 0.00342 0.00000 0.00000 -0.01905 19 3PY 0.00429 0.00000 0.03808 0.01102 0.00000 20 3PZ -0.00062 0.00000 0.01104 -0.00755 0.00000 21 5 H 1S 0.00255 0.21833 -0.12606 0.08532 0.10960 22 2S -1.37715 0.07936 -0.04582 -0.07367 -0.56066 23 3PX 0.00371 0.02941 -0.01501 0.00954 -0.01473 24 3PY -0.00214 -0.01501 0.01209 -0.00551 -0.00250 25 3PZ -0.00062 0.00956 -0.00552 -0.00755 -0.03841 26 6 H 1S 0.00255 -0.21833 -0.12606 0.08532 -0.10960 27 2S -1.37715 -0.07936 -0.04582 -0.07367 0.56066 28 3PX -0.00371 0.02941 0.01501 -0.00954 -0.01473 29 3PY -0.00214 0.01501 0.01209 -0.00551 0.00250 30 3PZ -0.00062 -0.00956 -0.00552 -0.00755 0.03841 31 7 N 1S 0.04562 0.00000 0.00000 -0.00819 0.00000 32 2S -0.07645 0.00000 0.00000 0.15549 0.00000 33 2PX 0.00000 0.05611 0.00000 0.00000 -0.38442 34 2PY 0.00000 0.00000 0.05611 0.00000 0.00000 35 2PZ 0.09015 0.00000 0.00000 -0.05178 0.00000 36 3S -0.59524 0.00000 0.00000 -0.50792 0.00000 37 3PX 0.00000 -0.06520 0.00000 0.00000 1.17198 38 3PY 0.00000 0.00000 -0.06520 0.00000 0.00000 39 3PZ 0.54130 0.00000 0.00000 -0.09023 0.00000 40 4XX 0.00357 0.00000 0.03139 0.07582 0.00000 41 4YY 0.00357 0.00000 -0.03139 0.07582 0.00000 42 4ZZ 0.04107 0.00000 0.00000 -0.10728 0.00000 43 4XY 0.00000 0.03624 0.00000 0.00000 0.15747 44 4XZ 0.00000 -0.02228 0.00000 0.00000 -0.08021 45 4YZ 0.00000 0.00000 -0.02228 0.00000 0.00000 46 8 B 1S -0.19481 0.00000 0.00000 0.00081 0.00000 47 2S 0.29664 0.00000 0.00000 -0.21304 0.00000 48 2PX 0.00000 -0.99387 0.00000 0.00000 0.20818 49 2PY 0.00000 0.00000 -0.99387 0.00000 0.00000 50 2PZ 0.02178 0.00000 0.00000 -1.11204 0.00000 51 3S 3.13867 0.00000 0.00000 0.42885 0.00000 52 3PX 0.00000 1.36055 0.00000 0.00000 -1.04240 53 3PY 0.00000 0.00000 1.36055 0.00000 0.00000 54 3PZ 0.04541 0.00000 0.00000 1.28605 0.00000 55 4XX 0.03482 0.00000 -0.03358 -0.00075 0.00000 56 4YY 0.03482 0.00000 0.03358 -0.00075 0.00000 57 4ZZ 0.03512 0.00000 0.00000 -0.02939 0.00000 58 4XY 0.00000 -0.03877 0.00000 0.00000 0.02186 59 4XZ 0.00000 0.01361 0.00000 0.00000 0.13394 60 4YZ 0.00000 0.00000 0.01361 0.00000 0.00000 21 22 23 24 25 (E)--V (A1)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.65286 0.66871 0.78880 0.80147 0.80147 1 1 H 1S -0.70973 0.18927 -0.54914 0.00000 -0.48196 2 2S 0.23690 0.04814 0.26572 0.00000 1.64296 3 3PX 0.00000 0.00000 0.00000 -0.03407 0.00000 4 3PY 0.00993 -0.00335 -0.07785 0.00000 -0.14387 5 3PZ 0.00549 -0.03256 -0.00981 0.00000 -0.06623 6 2 H 1S 0.35487 0.18927 -0.54914 -0.41739 0.24098 7 2S -0.11845 0.04814 0.26572 1.42284 -0.82148 8 3PX -0.02414 0.00291 0.06742 0.09939 -0.07705 9 3PY 0.05175 0.00168 0.03892 0.07705 -0.01042 10 3PZ -0.00275 -0.03256 -0.00981 -0.05736 0.03312 11 3 H 1S 0.35487 0.18927 -0.54914 0.41739 0.24098 12 2S -0.11845 0.04814 0.26572 -1.42284 -0.82148 13 3PX 0.02414 -0.00291 -0.06742 0.09939 0.07705 14 3PY 0.05175 0.00168 0.03892 -0.07705 -0.01042 15 3PZ -0.00275 -0.03256 -0.00981 0.05736 0.03312 16 4 H 1S 0.12656 -0.21632 -0.25826 0.00000 -0.10511 17 2S -0.64740 -0.58821 -0.27932 0.00000 0.03280 18 3PX 0.00000 0.00000 0.00000 0.00326 0.00000 19 3PY -0.01329 0.00458 0.01531 0.00000 -0.00222 20 3PZ -0.04435 0.01381 -0.00520 0.00000 0.02878 21 5 H 1S -0.06328 -0.21632 -0.25826 0.09103 0.05255 22 2S 0.32370 -0.58821 -0.27932 -0.02840 -0.01640 23 3PX -0.00250 0.00397 0.01326 0.00248 -0.00045 24 3PY -0.01761 -0.00229 -0.00765 0.00045 -0.00300 25 3PZ 0.02217 0.01381 -0.00520 -0.02493 -0.01439 26 6 H 1S -0.06328 -0.21632 -0.25826 -0.09103 0.05255 27 2S 0.32370 -0.58821 -0.27932 0.02840 -0.01640 28 3PX 0.00250 -0.00397 -0.01326 0.00248 0.00045 29 3PY -0.01761 -0.00229 -0.00765 -0.00045 -0.00300 30 3PZ 0.02217 0.01381 -0.00520 0.02493 -0.01439 31 7 N 1S 0.00000 0.02552 -0.04283 0.00000 0.00000 32 2S 0.00000 -0.15069 0.56109 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 -0.85573 0.00000 34 2PY -0.38442 0.00000 0.00000 0.00000 0.85573 35 2PZ 0.00000 0.70024 0.03027 0.00000 0.00000 36 3S 0.00000 -0.23105 -1.26195 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 1.54170 0.00000 38 3PY 1.17198 0.00000 0.00000 0.00000 -1.54170 39 3PZ 0.00000 -0.97287 0.61500 0.00000 0.00000 40 4XX 0.13638 0.01034 -0.02237 0.00000 0.15400 41 4YY -0.13638 0.01034 -0.02237 0.00000 -0.15400 42 4ZZ 0.00000 -0.09751 0.14376 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.17782 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.12928 0.00000 45 4YZ -0.08021 0.00000 0.00000 0.00000 -0.12928 46 8 B 1S 0.00000 -0.10326 -0.05789 0.00000 0.00000 47 2S 0.00000 -1.00576 -0.75791 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 -0.09654 0.00000 49 2PY 0.20818 0.00000 0.00000 0.00000 0.09654 50 2PZ 0.00000 0.05180 -0.26090 0.00000 0.00000 51 3S 0.00000 2.33783 2.22371 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.06926 0.00000 53 3PY -1.04240 0.00000 0.00000 0.00000 -0.06926 54 3PZ 0.00000 -0.46872 0.59722 0.00000 0.00000 55 4XX 0.01893 -0.03209 -0.09016 0.00000 0.02477 56 4YY -0.01893 -0.03209 -0.09016 0.00000 -0.02477 57 4ZZ 0.00000 -0.19778 0.13261 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.02860 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00245 0.00000 60 4YZ 0.13394 0.00000 0.00000 0.00000 0.00245 26 27 28 29 30 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.88743 0.95674 0.95674 0.99951 1.18501 1 1 H 1S 0.13080 0.00000 -0.09205 -0.11574 0.00000 2 2S -1.08063 0.00000 -0.31720 0.07467 0.00000 3 3PX 0.00000 0.04113 0.00000 0.00000 -0.18992 4 3PY 0.06841 0.00000 0.02123 -0.01539 0.00000 5 3PZ 0.01333 0.00000 -0.00424 -0.02323 0.00000 6 2 H 1S 0.13080 0.07972 0.04603 -0.11574 -0.08110 7 2S -1.08063 0.27470 0.15860 0.07467 -0.10767 8 3PX -0.05924 0.02620 -0.00862 0.01333 -0.01986 9 3PY -0.03420 -0.00862 0.03615 0.00770 0.09818 10 3PZ 0.01333 0.00367 0.00212 -0.02323 0.11180 11 3 H 1S 0.13080 -0.07972 0.04603 -0.11574 0.08110 12 2S -1.08063 -0.27470 0.15860 0.07467 0.10767 13 3PX 0.05924 0.02620 0.00862 -0.01333 -0.01986 14 3PY -0.03420 0.00862 0.03615 0.00770 -0.09818 15 3PZ 0.01333 -0.00367 0.00212 -0.02323 -0.11180 16 4 H 1S -0.19536 0.00000 -0.81967 0.57082 0.00000 17 2S -0.67249 0.00000 1.77300 -1.61156 0.00000 18 3PX 0.00000 -0.04737 0.00000 0.00000 -0.09705 19 3PY -0.00034 0.00000 0.06784 -0.05665 0.00000 20 3PZ -0.00309 0.00000 0.01230 0.00292 0.00000 21 5 H 1S -0.19536 -0.70986 0.40984 0.57082 -0.06657 22 2S -0.67249 1.53546 -0.88650 -1.61156 0.07655 23 3PX -0.00030 0.03903 -0.04989 -0.04906 0.00660 24 3PY 0.00017 -0.04989 -0.01857 0.02833 -0.05985 25 3PZ -0.00309 0.01065 -0.00615 0.00292 -0.09217 26 6 H 1S -0.19536 0.70986 0.40984 0.57082 0.06657 27 2S -0.67249 -1.53546 -0.88650 -1.61156 -0.07655 28 3PX 0.00030 0.03903 0.04989 0.04906 0.00660 29 3PY 0.00017 0.04989 -0.01857 0.02833 0.05985 30 3PZ -0.00309 -0.01065 -0.00615 0.00292 0.09217 31 7 N 1S 0.01414 0.00000 0.00000 -0.01126 0.00000 32 2S -0.74021 0.00000 0.00000 0.30390 0.00000 33 2PX 0.00000 -0.14362 0.00000 0.00000 0.07850 34 2PY 0.00000 0.00000 -0.14362 0.00000 0.00000 35 2PZ -0.63354 0.00000 0.00000 -0.10364 0.00000 36 3S 1.37519 0.00000 0.00000 -0.90161 0.00000 37 3PX 0.00000 0.38952 0.00000 0.00000 -0.31073 38 3PY 0.00000 0.00000 0.38952 0.00000 0.00000 39 3PZ 1.96958 0.00000 0.00000 0.38073 0.00000 40 4XX -0.04595 0.00000 0.04922 0.03859 0.00000 41 4YY -0.04595 0.00000 -0.04922 0.03859 0.00000 42 4ZZ -0.11956 0.00000 0.00000 -0.00994 0.00000 43 4XY 0.00000 0.05683 0.00000 0.00000 -0.25627 44 4XZ 0.00000 0.07087 0.00000 0.00000 -0.37146 45 4YZ 0.00000 0.00000 0.07087 0.00000 0.00000 46 8 B 1S -0.08734 0.00000 0.00000 0.02234 0.00000 47 2S -1.38910 0.00000 0.00000 -1.68294 0.00000 48 2PX 0.00000 -0.59868 0.00000 0.00000 -0.07456 49 2PY 0.00000 0.00000 -0.59868 0.00000 0.00000 50 2PZ -0.03198 0.00000 0.00000 0.29394 0.00000 51 3S 4.21618 0.00000 0.00000 4.49069 0.00000 52 3PX 0.00000 1.33551 0.00000 0.00000 0.10778 53 3PY 0.00000 0.00000 1.33551 0.00000 0.00000 54 3PZ 0.85852 0.00000 0.00000 -0.31530 0.00000 55 4XX -0.06589 0.00000 0.33052 0.13214 0.00000 56 4YY -0.06589 0.00000 -0.33052 0.13214 0.00000 57 4ZZ 0.08342 0.00000 0.00000 -0.17539 0.00000 58 4XY 0.00000 0.38165 0.00000 0.00000 0.27104 59 4XZ 0.00000 -0.16722 0.00000 0.00000 0.57209 60 4YZ 0.00000 0.00000 -0.16722 0.00000 0.00000 31 32 33 34 35 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 1.18501 1.44152 1.54901 1.54901 1.66073 1 1 H 1S 0.09365 -0.51985 0.00000 -0.18248 0.28407 2 2S 0.12433 -0.26046 0.00000 -0.14750 0.02311 3 3PX 0.00000 0.00000 -0.09441 0.00000 0.00000 4 3PY 0.03683 -0.01746 0.00000 0.13175 0.03276 5 3PZ -0.12909 -0.01921 0.00000 -0.31102 0.06958 6 2 H 1S -0.04683 -0.51985 0.15803 0.09124 0.28407 7 2S -0.06217 -0.26046 0.12774 0.07375 0.02311 8 3PX 0.09818 0.01512 0.07521 0.09793 -0.02837 9 3PY -0.13323 0.00873 0.09793 -0.03787 -0.01638 10 3PZ 0.06455 -0.01921 0.26935 0.15551 0.06958 11 3 H 1S -0.04683 -0.51985 -0.15803 0.09124 0.28407 12 2S -0.06217 -0.26046 -0.12774 0.07375 0.02311 13 3PX -0.09818 -0.01512 0.07521 -0.09793 0.02837 14 3PY -0.13323 0.00873 -0.09793 -0.03787 -0.01638 15 3PZ 0.06455 -0.01921 -0.26935 0.15551 0.06958 16 4 H 1S -0.07687 0.21675 0.00000 -0.14600 0.27617 17 2S 0.08840 0.41935 0.00000 -0.24270 -0.42739 18 3PX 0.00000 0.00000 0.04103 0.00000 0.00000 19 3PY 0.04116 -0.01115 0.00000 -0.03471 -0.04775 20 3PZ -0.10643 -0.02634 0.00000 0.22230 -0.08076 21 5 H 1S 0.03843 0.21675 -0.12644 0.07300 0.27617 22 2S -0.04420 0.41935 -0.21018 0.12135 -0.42739 23 3PX -0.05985 -0.00965 -0.01578 0.03280 -0.04135 24 3PY -0.06250 0.00557 0.03280 0.02210 0.02387 25 3PZ 0.05322 -0.02634 0.19252 -0.11115 -0.08076 26 6 H 1S 0.03843 0.21675 0.12644 0.07300 0.27617 27 2S -0.04420 0.41935 0.21018 0.12135 -0.42739 28 3PX 0.05985 0.00965 -0.01578 -0.03280 0.04135 29 3PY -0.06250 0.00557 -0.03280 0.02210 0.02387 30 3PZ 0.05322 -0.02634 -0.19252 -0.11115 -0.08076 31 7 N 1S 0.00000 -0.12496 0.00000 0.00000 0.08462 32 2S 0.00000 -1.67441 0.00000 0.00000 0.20838 33 2PX 0.00000 0.00000 -0.13435 0.00000 0.00000 34 2PY 0.07850 0.00000 0.00000 -0.13435 0.00000 35 2PZ 0.00000 0.33117 0.00000 0.00000 0.26051 36 3S 0.00000 4.72995 0.00000 0.00000 -1.56926 37 3PX 0.00000 0.00000 0.66164 0.00000 0.00000 38 3PY -0.31073 0.00000 0.00000 0.66164 0.00000 39 3PZ 0.00000 -0.89677 0.00000 0.00000 -0.02210 40 4XX -0.22194 -0.25755 0.00000 -0.21485 -0.07744 41 4YY 0.22194 -0.25755 0.00000 0.21485 -0.07744 42 4ZZ 0.00000 -0.27532 0.00000 0.00000 0.48684 43 4XY 0.00000 0.00000 -0.24809 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.42372 0.00000 0.00000 45 4YZ -0.37146 0.00000 0.00000 -0.42372 0.00000 46 8 B 1S 0.00000 0.08809 0.00000 0.00000 0.00360 47 2S 0.00000 0.46584 0.00000 0.00000 -0.76316 48 2PX 0.00000 0.00000 -0.01228 0.00000 0.00000 49 2PY -0.07456 0.00000 0.00000 -0.01228 0.00000 50 2PZ 0.00000 -0.39760 0.00000 0.00000 -0.07828 51 3S 0.00000 -2.99165 0.00000 0.00000 1.62503 52 3PX 0.00000 0.00000 -0.58482 0.00000 0.00000 53 3PY 0.10778 0.00000 0.00000 -0.58482 0.00000 54 3PZ 0.00000 -0.78187 0.00000 0.00000 0.58211 55 4XX 0.23473 -0.02041 0.00000 -0.25767 -0.34275 56 4YY -0.23473 -0.02041 0.00000 0.25767 -0.34275 57 4ZZ 0.00000 -0.02512 0.00000 0.00000 0.87985 58 4XY 0.00000 0.00000 -0.29754 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.47692 0.00000 0.00000 60 4YZ 0.57209 0.00000 0.00000 -0.47692 0.00000 36 37 38 39 40 (E)--V (E)--V (A2)--V (A2)--V (E)--V Eigenvalues -- 1.76077 1.76077 2.00531 2.08650 2.18122 1 1 H 1S 0.00000 0.05853 0.00000 0.00000 0.00000 2 2S 0.00000 -0.02609 0.00000 0.00000 0.00000 3 3PX -0.02863 0.00000 0.58645 -0.00133 -0.22267 4 3PY 0.00000 0.01955 0.00000 0.00000 0.00000 5 3PZ 0.00000 -0.08233 0.00000 0.00000 0.00000 6 2 H 1S -0.05069 -0.02926 0.00000 0.00000 0.61617 7 2S 0.02260 0.01305 0.00000 0.00000 -0.05572 8 3PX 0.00750 0.02086 -0.29323 0.00067 -0.35362 9 3PY 0.02086 -0.01658 0.50788 -0.00115 -0.07560 10 3PZ 0.07130 0.04116 0.00000 0.00000 -0.02474 11 3 H 1S 0.05069 -0.02926 0.00000 0.00000 -0.61617 12 2S -0.02260 0.01305 0.00000 0.00000 0.05572 13 3PX 0.00750 -0.02086 -0.29323 0.00067 -0.35362 14 3PY -0.02086 -0.01658 -0.50788 0.00115 0.07560 15 3PZ -0.07130 0.04116 0.00000 0.00000 0.02474 16 4 H 1S 0.00000 0.74239 0.00000 0.00000 0.00000 17 2S 0.00000 -0.16506 0.00000 0.00000 0.00000 18 3PX -0.20870 0.00000 0.00131 0.57816 -0.05521 19 3PY 0.00000 -0.20540 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.05209 0.00000 0.00000 0.00000 21 5 H 1S 0.64293 -0.37119 0.00000 0.00000 -0.02535 22 2S -0.14294 0.08253 0.00000 0.00000 -0.10474 23 3PX -0.20623 -0.00143 -0.00065 -0.28908 -0.03137 24 3PY -0.00143 -0.20788 -0.00113 -0.50070 -0.01376 25 3PZ 0.04511 -0.02605 0.00000 0.00000 -0.08013 26 6 H 1S -0.64293 -0.37119 0.00000 0.00000 0.02535 27 2S 0.14294 0.08253 0.00000 0.00000 0.10474 28 3PX -0.20623 0.00143 -0.00065 -0.28908 -0.03137 29 3PY 0.00143 -0.20788 0.00113 0.50070 0.01376 30 3PZ -0.04511 -0.02605 0.00000 0.00000 0.08013 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 0.01776 0.00000 0.00000 0.00000 -0.24236 34 2PY 0.00000 0.01776 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 -0.12687 0.00000 0.00000 0.00000 0.86400 38 3PY 0.00000 -0.12687 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.02517 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.02517 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.02907 0.00000 0.00000 0.00000 -0.61779 44 4XZ -0.01295 0.00000 0.00000 0.00000 0.38255 45 4YZ 0.00000 -0.01295 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 0.12964 0.00000 0.00000 0.00000 -0.03448 49 2PY 0.00000 0.12964 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 0.39659 0.00000 0.00000 0.00000 -0.28437 53 3PY 0.00000 0.39659 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.64172 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.64172 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.74100 0.00000 0.00000 0.00000 -0.08498 59 4XZ -0.40471 0.00000 0.00000 0.00000 -0.15757 60 4YZ 0.00000 -0.40471 0.00000 0.00000 0.00000 41 42 43 44 45 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.18122 2.27055 2.27055 2.29435 2.44341 1 1 H 1S -0.71149 0.00000 0.06587 -0.07926 0.00000 2 2S 0.06434 0.00000 -0.24559 -0.14066 0.00000 3 3PX 0.00000 0.27094 0.00000 0.00000 -0.39243 4 3PY -0.39727 0.00000 -0.20655 -0.03116 0.00000 5 3PZ 0.02857 0.00000 0.54216 -0.28310 0.00000 6 2 H 1S 0.35575 0.05704 -0.03293 -0.07926 0.03575 7 2S -0.03217 -0.21268 0.12279 -0.14066 0.20045 8 3PX -0.07560 0.22265 0.02788 0.02698 -0.10824 9 3PY -0.26632 -0.02788 -0.25484 0.01558 0.16408 10 3PZ -0.01429 0.46953 -0.27108 -0.28310 -0.27568 11 3 H 1S 0.35575 -0.05704 -0.03293 -0.07926 -0.03575 12 2S -0.03217 0.21268 0.12279 -0.14066 -0.20045 13 3PX 0.07560 0.22265 -0.02788 -0.02698 -0.10824 14 3PY -0.26632 0.02788 -0.25484 0.01558 -0.16408 15 3PZ -0.01429 -0.46953 -0.27108 -0.28310 0.27568 16 4 H 1S -0.02927 0.00000 -0.09141 0.07013 0.00000 17 2S -0.12094 0.00000 0.29364 -0.32831 0.00000 18 3PX 0.00000 0.11902 0.00000 0.00000 0.45813 19 3PY -0.02342 0.00000 -0.10840 -0.03447 0.00000 20 3PZ -0.09253 0.00000 0.52466 -0.16054 0.00000 21 5 H 1S 0.01464 0.07916 0.04570 0.07013 0.07873 22 2S 0.06047 -0.25430 -0.14682 -0.32831 -0.28242 23 3PX -0.01376 0.11106 -0.00460 -0.02985 0.13702 24 3PY -0.04726 0.00460 -0.11637 0.01723 0.18539 25 3PZ 0.04626 -0.45437 -0.26233 -0.16054 -0.38609 26 6 H 1S 0.01464 -0.07916 0.04570 0.07013 -0.07873 27 2S 0.06047 0.25430 -0.14682 -0.32831 0.28242 28 3PX 0.01376 0.11106 0.00460 0.02985 0.13702 29 3PY -0.04726 -0.00460 -0.11637 0.01723 -0.18539 30 3PZ 0.04626 0.45437 -0.26233 -0.16054 0.38609 31 7 N 1S 0.00000 0.00000 0.00000 0.06439 0.00000 32 2S 0.00000 0.00000 0.00000 0.27945 0.00000 33 2PX 0.00000 0.04806 0.00000 0.00000 0.04768 34 2PY -0.24236 0.00000 -0.04806 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.09339 0.00000 36 3S 0.00000 0.00000 0.00000 -1.52924 0.00000 37 3PX 0.00000 -0.32164 0.00000 0.00000 0.57606 38 3PY 0.86400 0.00000 0.32164 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 1.59740 0.00000 40 4XX -0.53503 0.00000 0.08493 0.43246 0.00000 41 4YY 0.53503 0.00000 -0.08493 0.43246 0.00000 42 4ZZ 0.00000 0.00000 0.00000 -0.74607 0.00000 43 4XY 0.00000 -0.09806 0.00000 0.00000 0.13712 44 4XZ 0.00000 0.34105 0.00000 0.00000 -0.34065 45 4YZ 0.38255 0.00000 -0.34105 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 -0.09089 0.00000 47 2S 0.00000 0.00000 0.00000 0.24942 0.00000 48 2PX 0.00000 0.08797 0.00000 0.00000 -0.14078 49 2PY -0.03448 0.00000 -0.08797 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.64614 0.00000 51 3S 0.00000 0.00000 0.00000 2.00881 0.00000 52 3PX 0.00000 -0.29717 0.00000 0.00000 -0.44330 53 3PY -0.28437 0.00000 0.29717 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.80071 0.00000 55 4XX -0.07360 0.00000 0.00068 -0.42762 0.00000 56 4YY 0.07360 0.00000 -0.00068 -0.42762 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.67655 0.00000 58 4XY 0.00000 -0.00079 0.00000 0.00000 0.16224 59 4XZ 0.00000 -0.15426 0.00000 0.00000 -0.45329 60 4YZ -0.15757 0.00000 0.15426 0.00000 0.00000 46 47 48 49 50 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.44341 2.44755 2.69184 2.69184 2.72480 1 1 H 1S -0.04128 -0.05070 0.00000 -0.00156 -0.00277 2 2S -0.23146 0.04819 0.00000 0.24744 -0.18843 3 3PX 0.00000 0.00000 0.22359 0.00000 0.00000 4 3PY -0.01351 -0.02222 0.00000 -0.12531 0.27188 5 3PZ 0.31833 0.01183 0.00000 -0.13997 -0.58595 6 2 H 1S 0.02064 -0.05070 0.00135 0.00078 -0.00277 7 2S 0.11573 0.04819 -0.21429 -0.12372 -0.18843 8 3PX 0.16408 0.01924 -0.03808 -0.15108 -0.23546 9 3PY -0.29770 0.01111 -0.15108 0.13637 -0.13594 10 3PZ -0.15917 0.01183 0.12122 0.06999 -0.58595 11 3 H 1S 0.02064 -0.05070 -0.00135 0.00078 -0.00277 12 2S 0.11573 0.04819 0.21429 -0.12372 -0.18843 13 3PX -0.16408 -0.01924 -0.03808 0.15108 0.23546 14 3PY -0.29770 0.01111 0.15108 0.13637 -0.13594 15 3PZ -0.15917 0.01183 -0.12122 0.06999 -0.58595 16 4 H 1S 0.09091 0.06262 0.00000 0.07682 -0.02203 17 2S -0.32611 -0.03219 0.00000 -0.38095 0.03566 18 3PX 0.00000 0.00000 0.71325 0.00000 0.00000 19 3PY 0.02998 -0.19268 0.00000 -0.22971 0.03649 20 3PZ -0.44581 0.56990 0.00000 0.33130 0.07872 21 5 H 1S -0.04545 0.06262 0.06653 -0.03841 -0.02203 22 2S 0.16306 -0.03219 -0.32991 0.19047 0.03566 23 3PX 0.18539 -0.16686 0.00603 0.40831 0.03160 24 3PY 0.35109 0.09634 0.40831 0.47751 -0.01824 25 3PZ 0.22291 0.56990 0.28692 -0.16565 0.07872 26 6 H 1S -0.04545 0.06262 -0.06653 -0.03841 -0.02203 27 2S 0.16306 -0.03219 0.32991 0.19047 0.03566 28 3PX -0.18539 0.16686 0.00603 -0.40831 -0.03160 29 3PY 0.35109 0.09634 -0.40831 0.47751 -0.01824 30 3PZ 0.22291 0.56990 -0.28692 -0.16565 0.07872 31 7 N 1S 0.00000 -0.01410 0.00000 0.00000 -0.02851 32 2S 0.00000 -0.05303 0.00000 0.00000 0.05452 33 2PX 0.00000 0.00000 -0.11913 0.00000 0.00000 34 2PY 0.04768 0.00000 0.00000 -0.11913 0.00000 35 2PZ 0.00000 0.03516 0.00000 0.00000 -0.01459 36 3S 0.00000 0.35783 0.00000 0.00000 0.37293 37 3PX 0.00000 0.00000 -0.21849 0.00000 0.00000 38 3PY 0.57606 0.00000 0.00000 -0.21849 0.00000 39 3PZ 0.00000 -0.07394 0.00000 0.00000 0.69123 40 4XX 0.11875 0.05652 0.00000 -0.13094 -0.38598 41 4YY -0.11875 0.05652 0.00000 0.13094 -0.38598 42 4ZZ 0.00000 -0.26536 0.00000 0.00000 0.61804 43 4XY 0.00000 0.00000 -0.15119 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.04775 0.00000 0.00000 45 4YZ -0.34065 0.00000 0.00000 0.04775 0.00000 46 8 B 1S 0.00000 0.00145 0.00000 0.00000 -0.01071 47 2S 0.00000 0.23620 0.00000 0.00000 0.23124 48 2PX 0.00000 0.00000 -0.10095 0.00000 0.00000 49 2PY -0.14078 0.00000 0.00000 -0.10095 0.00000 50 2PZ 0.00000 -0.06445 0.00000 0.00000 0.00379 51 3S 0.00000 -0.31701 0.00000 0.00000 0.18543 52 3PX 0.00000 0.00000 -0.37553 0.00000 0.00000 53 3PY -0.44330 0.00000 0.00000 -0.37553 0.00000 54 3PZ 0.00000 -0.42450 0.00000 0.00000 0.07132 55 4XX 0.14051 -0.20747 0.00000 0.38775 -0.07650 56 4YY -0.14051 -0.20747 0.00000 -0.38775 -0.07650 57 4ZZ 0.00000 0.38780 0.00000 0.00000 -0.21700 58 4XY 0.00000 0.00000 0.44774 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.43705 0.00000 0.00000 60 4YZ -0.45329 0.00000 0.00000 0.43705 0.00000 51 52 53 54 55 (E)--V (E)--V (A1)--V (A1)--V (E)--V Eigenvalues -- 2.90678 2.90678 3.04092 3.16382 3.21924 1 1 H 1S 0.00000 0.01459 -0.11194 -0.38376 0.00000 2 2S 0.00000 -0.10380 -0.11807 -0.47542 0.00000 3 3PX 0.74309 0.00000 0.00000 0.00000 0.12648 4 3PY 0.00000 0.05811 0.21228 0.62971 0.00000 5 3PZ 0.00000 -0.43647 0.07082 0.24229 0.00000 6 2 H 1S 0.01264 -0.00730 -0.11194 -0.38376 -0.40816 7 2S -0.08989 0.05190 -0.11807 -0.47542 -0.27299 8 3PX 0.14219 0.34693 -0.18384 -0.54534 -0.39046 9 3PY -0.34693 -0.54279 -0.10614 -0.31485 -0.29846 10 3PZ -0.37800 0.21824 0.07082 0.24229 0.12188 11 3 H 1S -0.01264 -0.00730 -0.11194 -0.38376 0.40816 12 2S 0.08989 0.05190 -0.11807 -0.47542 0.27299 13 3PX 0.14219 -0.34693 0.18384 0.54534 -0.39046 14 3PY 0.34693 -0.54279 -0.10614 -0.31485 0.29846 15 3PZ 0.37800 0.21824 0.07082 0.24229 -0.12188 16 4 H 1S 0.00000 0.02835 -0.21753 0.07971 0.00000 17 2S 0.00000 -0.00055 -0.37699 0.11763 0.00000 18 3PX -0.07906 0.00000 0.00000 0.00000 0.07230 19 3PY 0.00000 0.09767 -0.65843 0.22756 0.00000 20 3PZ 0.00000 0.19251 -0.20061 0.04029 0.00000 21 5 H 1S -0.02455 -0.01418 -0.21753 0.07971 0.45735 22 2S 0.00047 0.00027 -0.37699 0.11763 0.38668 23 3PX -0.09302 -0.00806 -0.57022 0.19707 0.72480 24 3PY 0.00806 0.08371 0.32922 -0.11378 -0.37672 25 3PZ -0.16672 -0.09626 -0.20061 0.04029 0.15757 26 6 H 1S 0.02455 -0.01418 -0.21753 0.07971 -0.45735 27 2S -0.00047 0.00027 -0.37699 0.11763 -0.38668 28 3PX -0.09302 0.00806 0.57022 -0.19707 0.72480 29 3PY -0.00806 0.08371 0.32922 -0.11378 0.37672 30 3PZ 0.16672 -0.09626 -0.20061 0.04029 -0.15757 31 7 N 1S 0.00000 0.00000 -0.08192 -0.18223 0.00000 32 2S 0.00000 0.00000 0.29067 0.76819 0.00000 33 2PX 0.07956 0.00000 0.00000 0.00000 -0.40545 34 2PY 0.00000 -0.07956 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.05409 0.37240 0.00000 36 3S 0.00000 0.00000 0.68616 1.61376 0.00000 37 3PX -0.32753 0.00000 0.00000 0.00000 -0.53057 38 3PY 0.00000 0.32753 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.01267 0.65028 0.00000 40 4XX 0.00000 0.63640 -0.13512 -0.01388 0.00000 41 4YY 0.00000 -0.63640 -0.13512 -0.01388 0.00000 42 4ZZ 0.00000 0.00000 -0.10838 -0.90086 0.00000 43 4XY -0.73485 0.00000 0.00000 0.00000 0.33784 44 4XZ -0.57712 0.00000 0.00000 0.00000 -0.44202 45 4YZ 0.00000 0.57712 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 -0.10224 0.02792 0.00000 47 2S 0.00000 0.00000 0.85791 -0.44541 0.00000 48 2PX -0.15422 0.00000 0.00000 0.00000 0.81803 49 2PY 0.00000 0.15422 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 -0.33295 0.24975 0.00000 51 3S 0.00000 0.00000 0.57565 0.08899 0.00000 52 3PX 0.11836 0.00000 0.00000 0.00000 0.31938 53 3PY 0.00000 -0.11836 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 -0.14942 0.23005 0.00000 55 4XX 0.00000 0.08229 0.21246 -0.09668 0.00000 56 4YY 0.00000 -0.08229 0.21246 -0.09668 0.00000 57 4ZZ 0.00000 0.00000 -0.61208 0.48142 0.00000 58 4XY -0.09501 0.00000 0.00000 0.00000 0.78445 59 4XZ -0.15173 0.00000 0.00000 0.00000 -0.40968 60 4YZ 0.00000 0.15173 0.00000 0.00000 0.00000 56 57 58 59 60 (E)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 3.21924 3.40208 3.40208 3.63683 4.11345 1 1 H 1S 0.47130 0.00000 -0.95136 0.08017 0.41627 2 2S 0.31522 0.00000 -0.59767 -0.11594 -0.23899 3 3PX 0.00000 -0.03174 0.00000 0.00000 0.00000 4 3PY -0.56278 0.00000 0.96998 -0.08863 -0.52432 5 3PZ -0.14074 0.00000 0.39634 0.05062 -0.16669 6 2 H 1S -0.23565 0.82390 0.47568 0.08017 0.41627 7 2S -0.15761 0.51759 0.29883 -0.11594 -0.23899 8 3PX -0.29846 0.71955 0.43376 0.07676 0.45407 9 3PY -0.04584 0.43376 0.21869 0.04431 0.26216 10 3PZ 0.07037 -0.34324 -0.19817 0.05062 -0.16669 11 3 H 1S -0.23565 -0.82390 0.47568 0.08017 0.41627 12 2S -0.15761 -0.51759 0.29883 -0.11594 -0.23899 13 3PX 0.29846 0.71955 -0.43376 -0.07676 -0.45407 14 3PY -0.04584 -0.43376 0.21869 0.04431 0.26216 15 3PZ 0.07037 0.34324 -0.19817 0.05062 -0.16669 16 4 H 1S 0.52811 0.00000 0.30404 0.27333 0.01548 17 2S 0.44650 0.00000 0.25283 -0.30028 0.28302 18 3PX 0.00000 0.10123 0.00000 0.00000 0.00000 19 3PY 0.94230 0.00000 0.49930 0.24956 -0.01360 20 3PZ 0.18194 0.00000 0.21240 0.06116 -0.00788 21 5 H 1S -0.26405 0.26331 -0.15202 0.27333 0.01548 22 2S -0.22325 0.21896 -0.12641 -0.30028 0.28302 23 3PX -0.37672 0.39978 -0.17237 0.21612 -0.01178 24 3PY 0.28980 -0.17237 0.20074 -0.12478 0.00680 25 3PZ -0.09097 0.18395 -0.10620 0.06116 -0.00788 26 6 H 1S -0.26405 -0.26331 -0.15202 0.27333 0.01548 27 2S -0.22325 -0.21896 -0.12641 -0.30028 0.28302 28 3PX 0.37672 0.39978 0.17237 -0.21612 0.01178 29 3PY 0.28980 0.17237 0.20074 -0.12478 0.00680 30 3PZ -0.09097 -0.18395 -0.10620 0.06116 -0.00788 31 7 N 1S 0.00000 0.00000 0.00000 -0.09113 -0.46570 32 2S 0.00000 0.00000 0.00000 0.06498 0.63511 33 2PX 0.00000 0.71304 0.00000 0.00000 0.00000 34 2PY -0.40545 0.00000 0.71304 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.07318 -0.21498 36 3S 0.00000 0.00000 0.00000 0.56224 3.47894 37 3PX 0.00000 0.95032 0.00000 0.00000 0.00000 38 3PY -0.53057 0.00000 0.95032 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.14890 -0.62138 40 4XX 0.29258 0.00000 -0.80928 -0.36812 -1.89612 41 4YY -0.29258 0.00000 0.80928 -0.36812 -1.89612 42 4ZZ 0.00000 0.00000 0.00000 -0.08607 -1.41064 43 4XY 0.00000 -0.93448 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.70526 0.00000 0.00000 0.00000 45 4YZ -0.44202 0.00000 0.70526 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 -0.47238 0.10001 47 2S 0.00000 0.00000 0.00000 3.87363 -0.62739 48 2PX 0.00000 0.41917 0.00000 0.00000 0.00000 49 2PY 0.81803 0.00000 0.41917 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00300 -0.11833 51 3S 0.00000 0.00000 0.00000 1.11457 -1.69065 52 3PX 0.00000 0.10123 0.00000 0.00000 0.00000 53 3PY 0.31938 0.00000 0.10123 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.04311 -0.44264 55 4XX 0.67936 0.00000 0.44108 -2.28473 0.39198 56 4YY -0.67936 0.00000 -0.44108 -2.28473 0.39198 57 4ZZ 0.00000 0.00000 0.00000 -2.04076 0.45998 58 4XY 0.00000 0.50931 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.18829 0.00000 0.00000 0.00000 60 4YZ -0.40968 0.00000 -0.18829 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.20934 2 2S 0.10667 0.06747 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 -0.02912 -0.03427 -0.00598 -0.00352 0.00208 7 2S -0.03427 -0.01879 -0.00347 0.00031 0.00249 8 3PX 0.00006 -0.00201 -0.00010 -0.00049 0.00008 9 3PY 0.00694 0.00285 -0.00023 -0.00052 -0.00010 10 3PZ 0.00208 0.00249 0.00013 -0.00002 0.00034 11 3 H 1S -0.02912 -0.03427 0.00598 -0.00352 0.00208 12 2S -0.03427 -0.01879 0.00347 0.00031 0.00249 13 3PX -0.00006 0.00201 -0.00010 0.00049 -0.00008 14 3PY 0.00694 0.00285 0.00023 -0.00052 -0.00010 15 3PZ 0.00208 0.00249 -0.00013 -0.00002 0.00034 16 4 H 1S 0.02517 0.04203 0.00000 -0.00009 0.00250 17 2S 0.03576 0.05150 0.00000 -0.00056 0.00328 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00040 0.00093 0.00000 0.00000 0.00002 20 3PZ 0.00012 0.00025 0.00000 0.00001 -0.00004 21 5 H 1S -0.01225 -0.00543 0.00039 0.00024 0.00026 22 2S -0.01154 -0.00601 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 -0.01225 -0.00543 -0.00039 0.00024 0.00026 27 2S -0.01154 -0.00601 -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 -0.05041 0.00129 0.00000 0.00727 0.00344 32 2S 0.10509 -0.00623 0.00000 -0.01477 -0.00734 33 2PX 0.00000 0.00000 0.01230 0.00000 0.00000 34 2PY 0.28073 0.16302 0.00000 -0.00941 -0.00615 35 2PZ 0.10058 0.07387 0.00000 -0.00938 0.01330 36 3S 0.09447 -0.02110 0.00000 -0.01406 -0.01002 37 3PX 0.00000 0.00000 0.00624 0.00000 0.00000 38 3PY 0.14179 0.08150 0.00000 -0.00478 -0.00321 39 3PZ 0.05937 0.04812 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 0.00025 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 0.01277 0.00823 0.00000 -0.00040 -0.00018 46 8 B 1S 0.00607 0.00087 0.00000 -0.00067 0.00056 47 2S -0.00794 0.00525 0.00000 0.00059 -0.00112 48 2PX 0.00000 0.00000 -0.00014 0.00000 0.00000 49 2PY -0.02363 -0.03752 0.00000 -0.00007 -0.00231 50 2PZ -0.01761 -0.03263 0.00000 0.00075 -0.00633 51 3S -0.01425 0.00648 0.00000 0.00180 0.00049 52 3PX 0.00000 0.00000 -0.00059 0.00000 0.00000 53 3PY -0.02180 -0.02245 0.00000 0.00038 -0.00069 54 3PZ -0.00838 -0.00720 0.00000 0.00079 -0.00111 55 4XX -0.00143 -0.00041 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 0.00478 0.00308 0.00000 -0.00015 -0.00007 6 7 8 9 10 6 2 H 1S 0.20934 7 2S 0.10667 0.06747 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 -0.02912 -0.03427 0.00604 -0.00341 0.00208 12 2S -0.03427 -0.01879 0.00146 -0.00316 0.00249 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 0.00249 -0.00005 0.00012 0.00034 16 4 H 1S -0.01225 -0.00543 -0.00040 0.00021 0.00026 17 2S -0.01154 -0.00601 -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 -0.01225 -0.00543 -0.00002 -0.00045 0.00026 22 2S -0.01154 -0.00601 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 0.02517 0.04203 0.00007 0.00004 0.00250 27 2S 0.03576 0.05150 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 -0.05041 0.00129 -0.00630 -0.00363 0.00344 32 2S 0.10509 -0.00623 0.01280 0.00739 -0.00734 33 2PX -0.24312 -0.14118 -0.00398 -0.00940 0.00533 34 2PY -0.14037 -0.08151 -0.00940 0.00687 0.00307 35 2PZ 0.10058 0.07387 0.00813 0.00469 0.01330 36 3S 0.09447 -0.02110 0.01218 0.00703 -0.01002 37 3PX -0.12280 -0.07058 -0.00203 -0.00477 0.00278 38 3PY -0.07090 -0.04075 -0.00477 0.00349 0.00160 39 3PZ 0.05937 0.04812 0.00458 0.00265 0.00892 40 4XX 0.00150 0.00215 -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 0.00025 43 4XY 0.00755 0.00461 0.00012 0.00028 -0.00014 44 4XZ -0.01106 -0.00713 -0.00017 -0.00040 0.00016 45 4YZ -0.00639 -0.00411 -0.00040 0.00030 0.00009 46 8 B 1S 0.00607 0.00087 0.00058 0.00033 0.00056 47 2S -0.00794 0.00525 -0.00051 -0.00029 -0.00112 48 2PX 0.02046 0.03249 -0.00008 0.00003 0.00200 49 2PY 0.01181 0.01876 0.00003 -0.00012 0.00115 50 2PZ -0.01761 -0.03263 -0.00065 -0.00038 -0.00633 51 3S -0.01425 0.00648 -0.00156 -0.00090 0.00049 52 3PX 0.01888 0.01944 0.00014 0.00042 0.00059 53 3PY 0.01090 0.01122 0.00042 -0.00034 0.00034 54 3PZ -0.00838 -0.00720 -0.00069 -0.00040 -0.00111 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 -0.00414 -0.00267 -0.00006 -0.00015 0.00006 60 4YZ -0.00239 -0.00154 -0.00015 0.00011 0.00003 11 12 13 14 15 11 3 H 1S 0.20934 12 2S 0.10667 0.06747 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 -0.01225 -0.00543 0.00040 0.00021 0.00026 17 2S -0.01154 -0.00601 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 0.02517 0.04203 -0.00007 0.00004 0.00250 22 2S 0.03576 0.05150 -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 -0.01225 -0.00543 0.00002 -0.00045 0.00026 27 2S -0.01154 -0.00601 -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 -0.05041 0.00129 0.00630 -0.00363 0.00344 32 2S 0.10509 -0.00623 -0.01280 0.00739 -0.00734 33 2PX 0.24312 0.14118 -0.00398 0.00940 -0.00533 34 2PY -0.14037 -0.08151 0.00940 0.00687 0.00307 35 2PZ 0.10058 0.07387 -0.00813 0.00469 0.01330 36 3S 0.09447 -0.02110 -0.01218 0.00703 -0.01002 37 3PX 0.12280 0.07058 -0.00203 0.00477 -0.00278 38 3PY -0.07090 -0.04075 0.00477 0.00349 0.00160 39 3PZ 0.05937 0.04812 -0.00458 0.00265 0.00892 40 4XX 0.00150 0.00215 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 0.00025 43 4XY -0.00755 -0.00461 0.00012 -0.00028 0.00014 44 4XZ 0.01106 0.00713 -0.00017 0.00040 -0.00016 45 4YZ -0.00639 -0.00411 0.00040 0.00030 0.00009 46 8 B 1S 0.00607 0.00087 -0.00058 0.00033 0.00056 47 2S -0.00794 0.00525 0.00051 -0.00029 -0.00112 48 2PX -0.02046 -0.03249 -0.00008 -0.00003 -0.00200 49 2PY 0.01181 0.01876 -0.00003 -0.00012 0.00115 50 2PZ -0.01761 -0.03263 0.00065 -0.00038 -0.00633 51 3S -0.01425 0.00648 0.00156 -0.00090 0.00049 52 3PX -0.01888 -0.01944 0.00014 -0.00042 -0.00059 53 3PY 0.01090 0.01122 -0.00042 -0.00034 0.00034 54 3PZ -0.00838 -0.00720 0.00069 -0.00040 -0.00111 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 0.00414 0.00267 -0.00006 0.00015 -0.00006 60 4YZ -0.00239 -0.00154 0.00015 0.00011 0.00003 16 17 18 19 20 16 4 H 1S 0.20656 17 2S 0.22935 0.25782 18 3PX 0.00000 0.00000 0.00006 19 3PY 0.00619 0.00647 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 -0.04682 -0.00302 0.00111 -0.00131 23 3PX 0.00009 -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 -0.04682 0.00302 0.00111 -0.00131 28 3PX -0.00009 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 0.00037 0.00012 35 2PZ 0.02694 0.05310 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 0.00245 0.00504 0.00000 0.00004 -0.00007 39 3PZ 0.02122 0.03799 0.00000 -0.00049 -0.00176 40 4XX -0.00303 -0.00350 0.00000 -0.00010 -0.00006 41 4YY 0.00199 0.00258 0.00000 0.00000 0.00002 42 4ZZ 0.00336 0.00341 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 -0.06007 -0.04277 0.00000 -0.00298 -0.00068 47 2S 0.09409 0.08609 0.00000 0.00564 0.00128 48 2PX 0.00000 0.00000 0.00415 0.00000 0.00000 49 2PY -0.20553 -0.24003 0.00000 -0.00423 -0.00376 50 2PZ -0.04894 -0.05693 0.00000 -0.00162 0.00082 51 3S 0.06892 0.06380 0.00000 0.00386 0.00068 52 3PX 0.00000 0.00000 0.00170 0.00000 0.00000 53 3PY -0.08537 -0.09989 0.00000 -0.00176 -0.00155 54 3PZ -0.01133 -0.01291 0.00000 -0.00044 0.00013 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 0.00294 0.00350 0.00000 0.00006 0.00005 21 22 23 24 25 21 5 H 1S 0.20656 22 2S 0.22935 0.25782 23 3PX 0.00536 0.00560 0.00020 24 3PY -0.00310 -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 -0.04682 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 -0.00011 0.00011 34 2PY -0.00955 -0.01330 -0.00011 0.00018 -0.00006 35 2PZ 0.02694 0.05310 -0.00087 0.00050 -0.00270 36 3S -0.04546 -0.05224 -0.00070 0.00040 0.00134 37 3PX 0.00212 0.00436 0.00008 0.00007 -0.00006 38 3PY -0.00123 -0.00252 0.00007 0.00016 0.00003 39 3PZ 0.02122 0.03799 -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 0.00341 0.00013 -0.00007 -0.00001 43 4XY -0.00251 -0.00304 -0.00003 0.00004 -0.00004 44 4XZ 0.00679 0.00808 0.00009 -0.00013 0.00012 45 4YZ -0.00392 -0.00467 -0.00013 -0.00006 -0.00007 46 8 B 1S -0.06007 -0.04277 -0.00258 0.00149 -0.00068 47 2S 0.09409 0.08609 0.00489 -0.00282 0.00128 48 2PX -0.17799 -0.20787 -0.00214 0.00363 -0.00326 49 2PY 0.10276 0.12001 0.00363 0.00205 0.00188 50 2PZ -0.04894 -0.05693 -0.00140 0.00081 0.00082 51 3S 0.06892 0.06380 0.00334 -0.00193 0.00068 52 3PX -0.07394 -0.08651 -0.00089 0.00150 -0.00134 53 3PY 0.04269 0.04994 0.00150 0.00084 0.00078 54 3PZ -0.01133 -0.01291 -0.00038 0.00022 0.00013 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 0.00254 0.00303 0.00003 -0.00005 0.00004 60 4YZ -0.00147 -0.00175 -0.00005 -0.00002 -0.00003 26 27 28 29 30 26 6 H 1S 0.20656 27 2S 0.22935 0.25782 28 3PX -0.00536 -0.00560 0.00020 29 3PY -0.00310 -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 0.00011 -0.00011 34 2PY -0.00955 -0.01330 0.00011 0.00018 -0.00006 35 2PZ 0.02694 0.05310 0.00087 0.00050 -0.00270 36 3S -0.04546 -0.05224 0.00070 0.00040 0.00134 37 3PX -0.00212 -0.00436 0.00008 -0.00007 0.00006 38 3PY -0.00123 -0.00252 -0.00007 0.00016 0.00003 39 3PZ 0.02122 0.03799 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 0.00341 -0.00013 -0.00007 -0.00001 43 4XY 0.00251 0.00304 -0.00003 -0.00004 0.00004 44 4XZ -0.00679 -0.00808 0.00009 0.00013 -0.00012 45 4YZ -0.00392 -0.00467 0.00013 -0.00006 -0.00007 46 8 B 1S -0.06007 -0.04277 0.00258 0.00149 -0.00068 47 2S 0.09409 0.08609 -0.00489 -0.00282 0.00128 48 2PX 0.17799 0.20787 -0.00214 -0.00363 0.00326 49 2PY 0.10276 0.12001 -0.00363 0.00205 0.00188 50 2PZ -0.04894 -0.05693 0.00140 0.00081 0.00082 51 3S 0.06892 0.06380 -0.00334 -0.00193 0.00068 52 3PX 0.07394 0.08651 -0.00089 -0.00150 0.00134 53 3PY 0.04269 0.04994 -0.00150 0.00084 0.00078 54 3PZ -0.01133 -0.01291 0.00038 0.00022 0.00013 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 -0.00254 -0.00303 0.00003 0.00005 -0.00004 60 4YZ -0.00147 -0.00175 0.00005 -0.00002 -0.00003 31 32 33 34 35 31 7 N 1S 2.05992 32 2S -0.11910 0.39923 33 2PX 0.00000 0.00000 0.50005 34 2PY 0.00000 0.00000 0.00000 0.50005 35 2PZ 0.02366 -0.05713 0.00000 0.00000 0.60309 36 3S -0.19355 0.43052 0.00000 0.00000 -0.15993 37 3PX 0.00000 0.00000 0.25380 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.25380 0.00000 39 3PZ 0.02284 -0.05676 0.00000 0.00000 0.39027 40 4XX -0.01283 -0.00810 0.00000 -0.01310 -0.00028 41 4YY -0.01283 -0.00810 0.00000 0.01310 -0.00028 42 4ZZ -0.01262 -0.00968 0.00000 0.00000 0.00475 43 4XY 0.00000 0.00000 -0.01512 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.02155 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.02155 0.00000 46 8 B 1S 0.00526 -0.00829 0.00000 0.00000 0.05006 47 2S -0.00541 0.00517 0.00000 0.00000 -0.05933 48 2PX 0.00000 0.00000 -0.00694 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00694 0.00000 50 2PZ -0.04209 0.09600 0.00000 0.00000 -0.23111 51 3S 0.01689 -0.04287 0.00000 0.00000 -0.01626 52 3PX 0.00000 0.00000 -0.02437 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.02437 0.00000 54 3PZ -0.00201 0.00473 0.00000 0.00000 -0.04920 55 4XX 0.00326 -0.00736 0.00000 -0.00224 0.01545 56 4YY 0.00326 -0.00736 0.00000 0.00224 0.01545 57 4ZZ -0.00803 0.01969 0.00000 0.00000 -0.03037 58 4XY 0.00000 0.00000 -0.00258 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00807 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00807 0.00000 36 37 38 39 40 36 3S 0.48869 37 3PX 0.00000 0.12918 38 3PY 0.00000 0.00000 0.12918 39 3PZ -0.12536 0.00000 0.00000 0.25369 40 4XX -0.00772 0.00000 -0.00655 0.00017 0.00067 41 4YY -0.00772 0.00000 0.00655 0.00017 -0.00007 42 4ZZ -0.01141 0.00000 0.00000 0.00366 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 0.00637 0.00000 0.00000 0.02561 0.00061 47 2S -0.01664 0.00000 0.00000 -0.03367 -0.00149 48 2PX 0.00000 0.00653 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00653 0.00000 0.00297 50 2PZ 0.15147 0.00000 0.00000 -0.15508 -0.00079 51 3S -0.06518 0.00000 0.00000 -0.00475 -0.00016 52 3PX 0.00000 -0.00823 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00823 0.00000 0.00179 54 3PZ 0.01616 0.00000 0.00000 -0.03230 0.00017 55 4XX -0.01144 0.00000 -0.00058 0.01049 0.00027 56 4YY -0.01144 0.00000 0.00058 0.01049 -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 -0.00505 0.00000 53 3PY -0.00179 0.00000 0.00000 0.00000 -0.00505 54 3PZ 0.00017 -0.00083 0.00000 0.00000 0.00000 55 4XX -0.00015 0.00042 0.00000 0.00000 -0.00064 56 4YY 0.00027 0.00042 0.00000 0.00000 0.00064 57 4ZZ -0.00025 -0.00082 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 2.04323 47 2S 0.00079 0.18011 48 2PX 0.00000 0.00000 0.28488 49 2PY 0.00000 0.00000 0.00000 0.28488 50 2PZ 0.02176 -0.03802 0.00000 0.00000 0.12464 51 3S -0.12662 0.11582 0.00000 0.00000 -0.04468 52 3PX 0.00000 0.00000 0.11750 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.11750 0.00000 54 3PZ 0.00332 -0.01115 0.00000 0.00000 0.02461 55 4XX -0.02049 0.00302 0.00000 0.01580 -0.00908 56 4YY -0.02049 0.00302 0.00000 -0.01580 -0.00908 57 4ZZ -0.01632 -0.00546 0.00000 0.00000 0.01746 58 4XY 0.00000 0.00000 0.01824 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00376 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00376 0.00000 51 52 53 54 55 51 3S 0.08848 52 3PX 0.00000 0.04939 53 3PY 0.00000 0.00000 0.04939 54 3PZ -0.00966 0.00000 0.00000 0.00551 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 -0.00576 0.00000 0.00000 0.00320 -0.00111 58 4XY 0.00000 0.00762 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00189 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.00189 0.00000 -0.00024 56 57 58 59 60 56 4YY 0.00172 57 4ZZ -0.00111 0.00274 58 4XY 0.00000 0.00000 0.00118 59 4XZ 0.00000 0.00000 -0.00027 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 0.20934 2 2S 0.07022 0.06747 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 0.02710 -0.00263 0.00000 0.00441 0.00084 33 2PX 0.00000 0.00000 0.00181 0.00000 0.00000 34 2PY 0.08490 0.02965 0.00000 0.00296 0.00109 35 2PZ 0.01170 0.00517 0.00000 0.00167 0.00105 36 3S 0.03829 -0.01482 0.00000 0.00280 0.00077 37 3PX 0.00000 0.00000 0.00150 0.00000 0.00000 38 3PY 0.07323 0.04091 0.00000 0.00017 0.00034 39 3PZ 0.01179 0.00929 0.00000 0.00056 0.00178 40 4XX -0.00141 -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 0.00179 0.00000 -0.00004 -0.00003 52 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 53 3PY -0.00199 -0.00443 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 0.20934 7 2S 0.07022 0.06747 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 0.02710 -0.00263 0.00331 0.00110 0.00084 33 2PX 0.06367 0.02224 0.00079 0.00188 0.00082 34 2PY 0.02122 0.00741 0.00188 0.00022 0.00027 35 2PZ 0.01170 0.00517 0.00125 0.00042 0.00105 36 3S 0.03829 -0.01482 0.00210 0.00070 0.00077 37 3PX 0.05492 0.03068 -0.00007 0.00057 0.00026 38 3PY 0.01831 0.01023 0.00057 0.00060 0.00009 39 3PZ 0.01179 0.00929 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 0.00205 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 -0.00184 0.00000 0.00000 0.00003 49 2PY -0.00008 -0.00061 0.00000 0.00000 0.00001 50 2PZ -0.00050 -0.00458 -0.00001 0.00000 0.00017 51 3S -0.00121 0.00179 -0.00003 -0.00001 -0.00003 52 3PX -0.00150 -0.00332 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 0.20934 12 2S 0.07022 0.06747 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 0.02710 -0.00263 0.00331 0.00110 0.00084 33 2PX 0.06367 0.02224 0.00079 0.00188 0.00082 34 2PY 0.02122 0.00741 0.00188 0.00022 0.00027 35 2PZ 0.01170 0.00517 0.00125 0.00042 0.00105 36 3S 0.03829 -0.01482 0.00210 0.00070 0.00077 37 3PX 0.05492 0.03068 -0.00007 0.00057 0.00026 38 3PY 0.01831 0.01023 0.00057 0.00060 0.00009 39 3PZ 0.01179 0.00929 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 0.00205 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 -0.00184 0.00000 0.00000 0.00003 49 2PY -0.00008 -0.00061 0.00000 0.00000 0.00001 50 2PZ -0.00050 -0.00458 -0.00001 0.00000 0.00017 51 3S -0.00121 0.00179 -0.00003 -0.00001 -0.00003 52 3PX -0.00150 -0.00332 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 0.20656 17 2S 0.15098 0.25782 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 0.00020 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 0.00020 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S -0.00003 -0.00143 0.00000 0.00000 0.00000 33 2PX 0.00000 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 -0.00994 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 -0.00165 -0.00450 0.00000 -0.00010 -0.00001 47 2S 0.02554 0.04453 0.00000 0.00131 0.00008 48 2PX 0.00000 0.00000 0.00058 0.00000 0.00000 49 2PY 0.07814 0.08400 0.00000 0.00118 0.00041 50 2PZ 0.00483 0.00517 0.00000 0.00018 0.00009 51 3S 0.02295 0.04355 0.00000 0.00048 0.00002 52 3PX 0.00000 0.00000 0.00027 0.00000 0.00000 53 3PY 0.03794 0.06016 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 0.00688 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 0.20656 22 2S 0.15098 0.25782 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 -0.00143 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 -0.00994 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 -0.00165 -0.00450 -0.00007 -0.00002 -0.00001 47 2S 0.02554 0.04453 0.00098 0.00033 0.00008 48 2PX 0.05860 0.06300 0.00037 0.00066 0.00031 49 2PY 0.01953 0.02100 0.00066 0.00007 0.00010 50 2PZ 0.00483 0.00517 0.00013 0.00004 0.00009 51 3S 0.02295 0.04355 0.00036 0.00012 0.00002 52 3PX 0.02846 0.04512 -0.00002 0.00012 0.00005 53 3PY 0.00949 0.01504 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 -0.00080 -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 0.00034 0.00014 0.00000 0.00001 -0.00001 60 4YZ 0.00011 0.00005 0.00001 0.00000 0.00000 26 27 28 29 30 26 6 H 1S 0.20656 27 2S 0.15098 0.25782 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 -0.00143 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 -0.00994 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 -0.00165 -0.00450 -0.00007 -0.00002 -0.00001 47 2S 0.02554 0.04453 0.00098 0.00033 0.00008 48 2PX 0.05860 0.06300 0.00037 0.00066 0.00031 49 2PY 0.01953 0.02100 0.00066 0.00007 0.00010 50 2PZ 0.00483 0.00517 0.00013 0.00004 0.00009 51 3S 0.02295 0.04355 0.00036 0.00012 0.00002 52 3PX 0.02846 0.04512 -0.00002 0.00012 0.00005 53 3PY 0.00949 0.01504 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 -0.00080 -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 0.00034 0.00014 0.00000 0.00001 -0.00001 60 4YZ 0.00011 0.00005 0.00001 0.00000 0.00000 31 32 33 34 35 31 7 N 1S 2.05992 32 2S -0.02647 0.39923 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 0.60309 36 3S -0.03326 0.33387 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13180 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13180 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.20266 40 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 42 4ZZ -0.00064 -0.00616 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 -0.00001 0.00000 0.00000 -0.00022 47 2S -0.00005 0.00049 0.00000 0.00000 0.00726 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ -0.00094 0.01632 0.00000 0.00000 0.04445 51 3S 0.00059 -0.00895 0.00000 0.00000 0.00205 52 3PX 0.00000 0.00000 -0.00274 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00274 0.00000 54 3PZ -0.00015 0.00189 0.00000 0.00000 0.00658 55 4XX 0.00000 -0.00015 0.00000 0.00000 -0.00049 56 4YY 0.00000 -0.00015 0.00000 0.00000 -0.00049 57 4ZZ -0.00014 0.00359 0.00000 0.00000 0.00743 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00060 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00060 0.00000 36 37 38 39 40 36 3S 0.48869 37 3PX 0.00000 0.12918 38 3PY 0.00000 0.00000 0.12918 39 3PZ 0.00000 0.00000 0.00000 0.25369 40 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 41 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00765 0.00000 0.00000 0.00000 0.00009 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00025 0.00000 0.00000 -0.00272 0.00000 47 2S -0.00445 0.00000 0.00000 0.01602 -0.00010 48 2PX 0.00000 0.00134 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00134 0.00000 0.00000 50 2PZ 0.04498 0.00000 0.00000 0.05583 -0.00009 51 3S -0.02820 0.00000 0.00000 0.00223 -0.00003 52 3PX 0.00000 -0.00345 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00345 0.00000 0.00000 54 3PZ 0.00982 0.00000 0.00000 0.00781 0.00006 55 4XX -0.00169 0.00000 0.00000 -0.00333 0.00001 56 4YY -0.00169 0.00000 0.00000 -0.00333 0.00000 57 4ZZ 0.00846 0.00000 0.00000 0.00915 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00077 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00077 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00067 42 4ZZ 0.00009 0.00051 43 4XY 0.00000 0.00000 0.00049 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 46 8 B 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 47 2S -0.00010 0.00089 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00100 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00100 50 2PZ -0.00009 -0.00162 0.00000 0.00000 0.00000 51 3S -0.00003 0.00108 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00051 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00051 54 3PZ 0.00006 -0.00032 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00003 0.00000 0.00000 0.00000 57 4ZZ -0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 B 1S 2.04323 47 2S 0.00018 0.18011 48 2PX 0.00000 0.00000 0.28488 49 2PY 0.00000 0.00000 0.00000 0.28488 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12464 51 3S -0.02516 0.09819 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07328 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07328 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01535 55 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00395 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.08848 52 3PX 0.00000 0.04939 53 3PY 0.00000 0.00000 0.04939 54 3PZ 0.00000 0.00000 0.00000 0.00551 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00363 0.00000 0.00000 0.00000 -0.00037 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00172 57 4ZZ -0.00037 0.00274 58 4XY 0.00000 0.00000 0.00118 59 4XZ 0.00000 0.00000 0.00000 0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 Gross orbital populations: 1 1 1 H 1S 0.50810 2 2S 0.16571 3 3PX 0.00417 4 3PY 0.01324 5 3PZ 0.00657 6 2 H 1S 0.50810 7 2S 0.16571 8 3PX 0.01097 9 3PY 0.00643 10 3PZ 0.00657 11 3 H 1S 0.50810 12 2S 0.16571 13 3PX 0.01097 14 3PY 0.00643 15 3PZ 0.00657 16 4 H 1S 0.52257 17 2S 0.58878 18 3PX 0.00108 19 3PY 0.00364 20 3PZ 0.00090 21 5 H 1S 0.52257 22 2S 0.58878 23 3PX 0.00300 24 3PY 0.00172 25 3PZ 0.00090 26 6 H 1S 0.52257 27 2S 0.58878 28 3PX 0.00300 29 3PY 0.00172 30 3PZ 0.00090 31 7 N 1S 1.99170 32 2S 0.78803 33 2PX 0.80880 34 2PY 0.80880 35 2PZ 0.92304 36 3S 0.84755 37 3PX 0.43250 38 3PY 0.43250 39 3PZ 0.57307 40 4XX -0.01099 41 4YY -0.01099 42 4ZZ -0.01310 43 4XY 0.00459 44 4XZ 0.00812 45 4YZ 0.00812 46 8 B 1S 1.99158 47 2S 0.51497 48 2PX 0.60254 49 2PY 0.60254 50 2PZ 0.31491 51 3S 0.33502 52 3PX 0.25510 53 3PY 0.25510 54 3PZ 0.04282 55 4XX 0.01264 56 4YY 0.01264 57 4ZZ 0.00899 58 4XY 0.00959 59 4XZ 0.00279 60 4YZ 0.00279 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418985 -0.021361 -0.021361 0.003400 -0.001437 -0.001437 2 H -0.021361 0.418985 -0.021361 -0.001437 -0.001437 0.003400 3 H -0.021361 -0.021361 0.418985 -0.001437 0.003400 -0.001437 4 H 0.003400 -0.001437 -0.001437 0.766706 -0.020044 -0.020044 5 H -0.001437 -0.001437 0.003400 -0.020044 0.766706 -0.020044 6 H -0.001437 0.003400 -0.001437 -0.020044 -0.020044 0.766706 7 N 0.338503 0.338503 0.338503 -0.027565 -0.027565 -0.027565 8 B -0.017512 -0.017512 -0.017512 0.417383 0.417383 0.417383 7 8 1 H 0.338503 -0.017512 2 H 0.338503 -0.017512 3 H 0.338503 -0.017512 4 H -0.027565 0.417383 5 H -0.027565 0.417383 6 H -0.027565 0.417383 7 N 6.476243 0.182682 8 B 0.182682 3.581729 Mulliken charges: 1 1 H 0.302218 2 H 0.302218 3 H 0.302218 4 H -0.116963 5 H -0.116963 6 H -0.116963 7 N -0.591740 8 B 0.035974 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314914 8 B -0.314914 APT charges: 1 1 H 0.180548 2 H 0.180552 3 H 0.180552 4 H -0.235342 5 H -0.235341 6 H -0.235341 7 N -0.363601 8 B 0.527961 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178051 8 B -0.178063 Electronic spatial extent (au): = 117.9494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5621 Tot= 5.5621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5736 YY= -15.5736 ZZ= -16.1050 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1771 YY= 0.1771 ZZ= -0.3542 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5907 ZZZ= 18.3846 XYY= 0.0000 XXY= -1.5907 XXZ= 8.1055 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1055 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2850 YYYY= -34.2850 ZZZZ= -106.7137 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7836 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4283 XXZZ= -23.5214 YYZZ= -23.5214 XXYZ= -0.7836 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043557505460D+01 E-N=-2.729593231480D+02 KE= 8.236779981274D+01 Symmetry A' KE= 7.822501814420D+01 Symmetry A" KE= 4.142781668542D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413315 21.956803 2 (A1)--O -6.674600 10.799437 3 (A1)--O -0.947348 1.854128 4 (E)--O -0.547799 1.348005 5 (E)--O -0.547799 1.348005 6 (A1)--O -0.503729 1.215868 7 (A1)--O -0.346753 1.214883 8 (E)--O -0.267088 0.723386 9 (E)--O -0.267088 0.723386 10 (A1)--V 0.028180 1.063303 11 (E)--V 0.105899 1.055975 12 (E)--V 0.105899 1.055975 13 (A1)--V 0.185520 1.079100 14 (E)--V 0.220707 0.666319 15 (E)--V 0.220707 0.666319 16 (A1)--V 0.249607 1.207098 17 (E)--V 0.454913 1.389394 18 (E)--V 0.454913 1.389394 19 (A1)--V 0.478583 1.641306 20 (E)--V 0.652862 1.724112 21 (E)--V 0.652862 1.724112 22 (A1)--V 0.668714 2.061181 23 (A1)--V 0.788795 2.227269 24 (E)--V 0.801465 2.818106 25 (E)--V 0.801465 2.818106 26 (A1)--V 0.887432 2.303574 27 (E)--V 0.956739 2.076670 28 (E)--V 0.956739 2.076670 29 (A1)--V 0.999506 2.325194 30 (E)--V 1.185011 2.115881 31 (E)--V 1.185011 2.115881 32 (A1)--V 1.441516 2.589517 33 (E)--V 1.549008 2.505643 34 (E)--V 1.549008 2.505643 35 (A1)--V 1.660726 2.851523 36 (E)--V 1.760771 2.730204 37 (E)--V 1.760771 2.730204 38 (A2)--V 2.005309 2.906695 39 (A2)--V 2.086496 2.772342 40 (E)--V 2.181225 3.442212 41 (E)--V 2.181225 3.442212 42 (E)--V 2.270548 3.109930 43 (E)--V 2.270548 3.109930 44 (A1)--V 2.294345 3.614255 45 (E)--V 2.443414 3.302065 46 (E)--V 2.443414 3.302065 47 (A1)--V 2.447550 3.173899 48 (E)--V 2.691840 3.490286 49 (E)--V 2.691840 3.490286 50 (A1)--V 2.724797 3.722174 51 (E)--V 2.906777 3.974325 52 (E)--V 2.906777 3.974325 53 (A1)--V 3.040921 4.392730 54 (A1)--V 3.163815 5.630376 55 (E)--V 3.219240 4.594774 56 (E)--V 3.219240 4.594774 57 (E)--V 3.402076 5.213051 58 (E)--V 3.402076 5.213051 59 (A1)--V 3.636834 7.739110 60 (A1)--V 4.113453 9.217101 Total kinetic energy from orbitals= 8.236779981274D+01 Exact polarizability: 24.103 0.000 24.103 0.000 0.000 22.948 Approx polarizability: 31.234 0.000 31.234 0.000 0.000 26.335 ******************************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: NH3BH3 frequency and MOs Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56158 0.09992 2 H 1 S Ryd( 2S) 0.00110 0.55193 3 H 1 px Ryd( 2p) 0.00022 2.29805 4 H 1 py Ryd( 2p) 0.00056 2.91495 5 H 1 pz Ryd( 2p) 0.00031 2.37514 6 H 2 S Val( 1S) 0.56158 0.09992 7 H 2 S Ryd( 2S) 0.00110 0.55193 8 H 2 px Ryd( 2p) 0.00048 2.76073 9 H 2 py Ryd( 2p) 0.00031 2.45228 10 H 2 pz Ryd( 2p) 0.00031 2.37514 11 H 3 S Val( 1S) 0.56158 0.09992 12 H 3 S Ryd( 2S) 0.00110 0.55193 13 H 3 px Ryd( 2p) 0.00048 2.76073 14 H 3 py Ryd( 2p) 0.00031 2.45228 15 H 3 pz Ryd( 2p) 0.00031 2.37514 16 H 4 S Val( 1S) 1.05831 0.04397 17 H 4 S Ryd( 2S) 0.00014 0.80205 18 H 4 px Ryd( 2p) 0.00001 2.33180 19 H 4 py Ryd( 2p) 0.00029 2.90441 20 H 4 pz Ryd( 2p) 0.00008 2.33608 21 H 5 S Val( 1S) 1.05831 0.04397 22 H 5 S Ryd( 2S) 0.00014 0.80205 23 H 5 px Ryd( 2p) 0.00022 2.76125 24 H 5 py Ryd( 2p) 0.00008 2.47495 25 H 5 pz Ryd( 2p) 0.00008 2.33608 26 H 6 S Val( 1S) 1.05831 0.04397 27 H 6 S Ryd( 2S) 0.00014 0.80205 28 H 6 px Ryd( 2p) 0.00022 2.76125 29 H 6 py Ryd( 2p) 0.00008 2.47495 30 H 6 pz Ryd( 2p) 0.00008 2.33608 31 N 7 S Cor( 1S) 1.99973 -14.26078 32 N 7 S Val( 2S) 1.43849 -0.67170 33 N 7 S Ryd( 3S) 0.00104 1.39029 34 N 7 S Ryd( 4S) 0.00000 3.83676 35 N 7 px Val( 2p) 1.44423 -0.27983 36 N 7 px Ryd( 3p) 0.00047 0.76241 37 N 7 py Val( 2p) 1.44423 -0.27983 38 N 7 py Ryd( 3p) 0.00047 0.76241 39 N 7 pz Val( 2p) 1.62713 -0.30105 40 N 7 pz Ryd( 3p) 0.00338 0.80006 41 N 7 dxy Ryd( 3d) 0.00029 2.38752 42 N 7 dxz Ryd( 3d) 0.00112 2.16268 43 N 7 dyz Ryd( 3d) 0.00112 2.16268 44 N 7 dx2y2 Ryd( 3d) 0.00029 2.38752 45 N 7 dz2 Ryd( 3d) 0.00004 2.30054 46 B 8 S Cor( 1S) 1.99948 -6.58893 47 B 8 S Val( 2S) 0.85104 0.04293 48 B 8 S Ryd( 3S) 0.00019 0.80546 49 B 8 S Ryd( 4S) 0.00001 3.57271 50 B 8 px Val( 2p) 0.95391 0.11570 51 B 8 px Ryd( 3p) 0.00097 0.44943 52 B 8 py Val( 2p) 0.95391 0.11570 53 B 8 py Ryd( 3p) 0.00097 0.44943 54 B 8 pz Val( 2p) 0.40495 0.09568 55 B 8 pz Ryd( 3p) 0.00132 0.48333 56 B 8 dxy Ryd( 3d) 0.00093 1.98531 57 B 8 dxz Ryd( 3d) 0.00008 1.70295 58 B 8 dyz Ryd( 3d) 0.00008 1.70295 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98531 60 B 8 dz2 Ryd( 3d) 0.00143 1.93908 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43623 0.00000 0.56158 0.00219 0.56377 H 2 0.43623 0.00000 0.56158 0.00219 0.56377 H 3 0.43623 0.00000 0.56158 0.00219 0.56377 H 4 -0.05883 0.00000 1.05831 0.00052 1.05883 H 5 -0.05883 0.00000 1.05831 0.00052 1.05883 H 6 -0.05883 0.00000 1.05831 0.00052 1.05883 N 7 -0.96201 1.99973 5.95408 0.00820 7.96201 B 8 -0.17019 1.99948 3.16381 0.00690 5.17019 ======================================================================= * Total * 0.00000 3.99921 13.97757 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97757 ( 99.8398% of 14) Natural Minimal Basis 17.97677 ( 99.8710% of 18) Natural Rydberg Basis 0.02323 ( 0.1290% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95505 0.04495 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95585 ( 99.685% of 14) ================== ============================ Total Lewis 17.95505 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03575 ( 0.199% of 18) Rydberg non-Lewis 0.00920 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04495 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99649) BD ( 1) H 1 - N 7 ( 27.86%) 0.5279* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 ( 72.14%) 0.8493* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3434 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0021 2. (1.99649) BD ( 1) H 2 - N 7 ( 27.86%) 0.5279* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 ( 72.14%) 0.8493* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0127 0.4080 0.0073 -0.3434 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0021 3. (1.99649) BD ( 1) H 3 - N 7 ( 27.86%) 0.5279* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 ( 72.14%) 0.8493* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0127 -0.4080 -0.0073 0.3434 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 4. (1.99086) 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( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0069 -0.2258 -0.0154 0.0000 0.0000 0.0040 -0.0253 -0.0157 5. (1.99086) 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( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2258 -0.0154 -0.0219 0.0034 -0.0020 0.0127 -0.0157 6. (1.99086) 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( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2258 -0.0154 0.0219 -0.0034 -0.0020 0.0127 -0.0157 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9050* N 7 s( 35.32%)p 1.83( 64.68%)d 0.00( 0.00%) -0.0001 -0.5941 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0024 ( 18.11%) 0.4255* B 8 s( 15.46%)p 5.45( 84.28%)d 0.02( 0.26%) -0.0001 -0.3927 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9177 -0.0259 0.0000 0.0000 0.0000 0.0000 -0.0506 8. (1.99973) CR ( 1) N 7 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99947) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00119) RY*( 1) H 1 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 0.0000 -0.0415 0.2944 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( 8.84%)p10.31( 91.16%) 0.0002 0.2973 0.0000 0.1385 -0.9447 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 0.0359 0.0207 0.2944 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( 8.84%)p10.31( 91.16%) 0.0002 0.2973 -0.1200 -0.0693 -0.9447 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 -0.0359 0.0207 0.2944 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( 8.84%)p10.31( 91.16%) 0.0002 0.2973 0.1200 -0.0693 -0.9447 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0000 -0.0350 0.1393 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.15%)p99.99( 99.85%) 25. (0.00001) RY*( 4) H 4 s( 1.95%)p50.28( 98.05%) 26. (0.00014) RY*( 1) H 5 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 -0.0303 0.0175 0.1393 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( 1.95%)p50.28( 98.05%) 30. (0.00014) RY*( 1) H 6 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0303 0.0175 0.1393 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( 1.95%)p50.28( 98.05%) 34. (0.00048) RY*( 1) N 7 s( 59.81%)p 0.63( 37.83%)d 0.04( 2.36%) 0.0000 -0.0191 0.7725 -0.0314 0.0000 0.0000 0.0000 0.0000 0.0350 0.6140 0.0000 0.0000 0.0000 0.0000 -0.1537 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0552 0.0000 0.0000 0.0000 0.0000 -0.2203 0.9735 0.0000 0.0000 0.0000 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0552 0.0000 0.0000 0.0000 0.0000 0.9735 -0.2203 0.0000 37. (0.00003) RY*( 4) N 7 s( 38.72%)p 1.58( 61.22%)d 0.00( 0.07%) 38. (0.00000) RY*( 5) N 7 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.68%)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( 1.86%)p 0.31( 0.57%)d52.60( 97.57%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 -0.1269 0.2435 0.0000 0.0000 0.0000 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 0.2435 -0.1269 0.0000 46. (0.00066) RY*( 3) B 8 s( 1.83%)p51.13( 93.55%)d 2.52( 4.62%) 0.0000 0.0148 -0.0554 0.1225 0.0000 0.0000 0.0000 0.0000 -0.0468 0.9661 0.0000 0.0000 0.0000 0.0000 0.2149 47. (0.00002) RY*( 4) B 8 s( 99.00%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.81%)d54.34( 98.19%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 5.83%)d16.15( 94.17%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 6.03%)d15.58( 93.97%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.61%)d61.19( 98.39%) 53. (0.00000) RY*(10) B 8 s( 0.75%)p 6.77( 5.07%)d99.99( 94.18%) 54. (0.00811) BD*( 1) H 1 - N 7 ( 72.14%) 0.8493* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 ( 27.86%) -0.5279* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3434 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0021 55. (0.00811) BD*( 1) H 2 - N 7 ( 72.14%) 0.8493* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 ( 27.86%) -0.5279* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0127 0.4080 0.0073 -0.3434 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0021 56. (0.00811) BD*( 1) H 3 - N 7 ( 72.14%) 0.8493* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 ( 27.86%) -0.5279* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0127 -0.4080 -0.0073 0.3434 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 57. (0.00205) BD*( 1) H 4 - B 8 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0000 -0.0162 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 0.0000 0.0000 0.8161 -0.0069 0.2258 0.0154 0.0000 0.0000 -0.0040 0.0253 0.0157 58. (0.00205) BD*( 1) H 5 - B 8 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0140 0.0081 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 0.7067 -0.0060 -0.4080 0.0035 0.2258 0.0154 0.0219 -0.0034 0.0020 -0.0127 0.0157 59. (0.00205) BD*( 1) H 6 - B 8 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0140 0.0081 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 -0.7067 0.0060 -0.4080 0.0035 0.2258 0.0154 -0.0219 0.0034 0.0020 -0.0127 0.0157 60. (0.00525) BD*( 1) N 7 - B 8 ( 18.11%) 0.4255* N 7 s( 35.32%)p 1.83( 64.68%)d 0.00( 0.00%) 0.0001 0.5941 0.0161 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8030 0.0435 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 81.89%) -0.9050* B 8 s( 15.46%)p 5.45( 84.28%)d 0.02( 0.26%) 0.0001 0.3927 -0.0205 0.0003 0.0000 0.0000 0.0000 0.0000 0.9177 0.0259 0.0000 0.0000 0.0000 0.0000 0.0506 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - N 7 111.0 270.0 -- -- -- 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 0.80 0.94 0.025 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.80 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.80 0.94 0.025 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 2.15 0.76 0.036 4. BD ( 1) H 4 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 8 / 56. BD*( 1) H 3 - N 7 2.15 0.76 0.036 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 8 / 55. BD*( 1) H 2 - N 7 2.15 0.76 0.036 6. BD ( 1) H 6 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.47 1.02 0.034 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.47 1.02 0.034 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.47 1.02 0.034 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.91 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.51 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99649 -0.67479 60(g),45(v) 2. BD ( 1) H 2 - N 7 1.99649 -0.67479 60(g) 3. BD ( 1) H 3 - N 7 1.99649 -0.67479 60(g) 4. BD ( 1) H 4 - B 8 1.99086 -0.33992 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99086 -0.33992 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99086 -0.33992 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59759 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26066 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58900 60(g) 10. RY*( 1) H 1 0.00119 0.72026 11. RY*( 2) H 1 0.00022 2.29805 12. RY*( 3) H 1 0.00021 2.15120 13. RY*( 4) H 1 0.00001 2.96043 14. RY*( 1) H 2 0.00119 0.72026 15. RY*( 2) H 2 0.00022 2.29805 16. RY*( 3) H 2 0.00021 2.15120 17. RY*( 4) H 2 0.00001 2.96043 18. RY*( 1) H 3 0.00119 0.72026 19. RY*( 2) H 3 0.00022 2.29805 20. RY*( 3) H 3 0.00021 2.15120 21. RY*( 4) H 3 0.00001 2.96043 22. RY*( 1) H 4 0.00014 0.83267 23. RY*( 2) H 4 0.00001 2.33180 24. RY*( 3) H 4 0.00001 2.90683 25. RY*( 4) H 4 0.00001 2.30084 26. RY*( 1) H 5 0.00014 0.83267 27. RY*( 2) H 5 0.00001 2.76318 28. RY*( 3) H 5 0.00001 2.47545 29. RY*( 4) H 5 0.00001 2.30084 30. RY*( 1) H 6 0.00014 0.83267 31. RY*( 2) H 6 0.00001 2.76318 32. RY*( 3) H 6 0.00001 2.47545 33. RY*( 4) H 6 0.00001 2.30084 34. RY*( 1) N 7 0.00048 1.25745 35. RY*( 2) N 7 0.00032 2.28910 36. RY*( 3) N 7 0.00032 2.28910 37. RY*( 4) N 7 0.00003 0.95549 38. RY*( 5) N 7 0.00000 3.82305 39. RY*( 6) N 7 0.00000 2.25315 40. RY*( 7) N 7 0.00000 0.76420 41. RY*( 8) N 7 0.00000 0.76578 42. RY*( 9) N 7 0.00000 2.25157 43. RY*( 10) N 7 0.00000 2.29867 44. RY*( 1) B 8 0.00100 0.54800 45. RY*( 2) B 8 0.00100 0.54800 46. RY*( 3) B 8 0.00066 0.60753 47. RY*( 4) B 8 0.00002 0.82443 48. RY*( 5) B 8 0.00000 3.51433 49. RY*( 6) B 8 0.00000 1.95298 50. RY*( 7) B 8 0.00000 1.63045 51. RY*( 8) B 8 0.00000 1.63774 52. RY*( 9) B 8 0.00000 1.94568 53. RY*( 10) B 8 0.00000 1.83608 54. BD*( 1) H 1 - N 7 0.00811 0.41829 55. BD*( 1) H 2 - N 7 0.00811 0.41829 56. BD*( 1) H 3 - N 7 0.00811 0.41829 57. BD*( 1) H 4 - B 8 0.00205 0.48725 58. BD*( 1) H 5 - B 8 0.00205 0.48725 59. BD*( 1) H 6 - B 8 0.00205 0.48725 60. BD*( 1) N 7 - B 8 0.00525 0.26731 ------------------------------- Total Lewis 17.95505 ( 99.7503%) Valence non-Lewis 0.03575 ( 0.1986%) Rydberg non-Lewis 0.00920 ( 0.0511%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1676 -0.0620 -0.0067 12.6988 16.2670 16.2765 Low frequencies --- 263.1439 631.3651 638.8717 Diagonal vibrational polarizability: 2.5456848 2.5457021 5.0369316 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 -- 263.1291 631.3651 638.8715 Red. masses -- 1.0078 5.0032 1.0452 Frc consts -- 0.0411 1.1751 0.2513 IR Inten -- 0.0000 14.1193 3.5559 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 -- 638.8720 1068.9553 1068.9567 Red. masses -- 1.0452 1.3342 1.3342 Frc consts -- 0.2513 0.8982 0.8983 IR Inten -- 3.5535 40.5289 40.5311 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 -0.55 6 1 -0.12 0.02 -0.40 0.06 -0.14 -0.31 0.07 -0.06 0.55 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 -- 1196.2048 1203.2685 1203.2686 Red. masses -- 1.1450 1.0609 1.0609 Frc consts -- 0.9654 0.9050 0.9050 IR Inten -- 109.1402 3.4941 3.4947 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 -- 1329.5296 1676.4950 1676.4955 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2281 1.7479 1.7479 IR Inten -- 113.6417 27.5335 27.5337 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 -- 2472.3699 2532.8088 2532.8092 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6798 4.2243 4.2244 IR Inten -- 67.0885 231.1613 231.1365 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 0.21 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 -- 3464.0032 3580.9496 3580.9500 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2608 8.2509 8.2509 IR Inten -- 2.5163 27.9001 27.9002 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 -- 24.55881 103.15577 103.15577 X 0.00000 0.52272 0.85251 Y 0.00000 0.85251 -0.52272 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52679 0.83964 0.83964 Rotational constants (GHZ): 73.48651 17.49530 17.49530 Zero-point vibrational energy 183981.5 (Joules/Mol) 43.97263 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.58 908.39 919.19 919.19 1537.99 (Kelvin) 1537.99 1721.07 1731.23 1731.23 1912.89 2412.10 2412.10 3557.18 3644.14 3644.14 4983.92 5152.18 5152.18 Zero-point correction= 0.070075 (Hartree/Particle) Thermal correction to Energy= 0.073920 Thermal correction to Enthalpy= 0.074864 Thermal correction to Gibbs Free Energy= 0.047610 Sum of electronic and zero-point Energies= -83.154615 Sum of electronic and thermal Energies= -83.150770 Sum of electronic and thermal Enthalpies= -83.149826 Sum of electronic and thermal Free Energies= -83.177080 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.386 12.016 57.361 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.608 6.055 3.115 Vibration 1 0.670 1.740 1.641 Q Log10(Q) Ln(Q) Total Bot 0.126181D-21 -21.899005 -50.424321 Total V=0 0.215337D+11 10.333119 23.792886 Vib (Bot) 0.961457D-32 -32.017070 -73.722029 Vib (Bot) 1 0.737020D+00 -0.132521 -0.305140 Vib (V=0) 0.164079D+01 0.215053 0.495178 Vib (V=0) 1 0.139062D+01 0.143208 0.329747 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192896D+04 3.285322 7.564734 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000001493 -0.000029170 2 1 -0.000001293 -0.000000746 -0.000029170 3 1 0.000001293 -0.000000746 -0.000029170 4 1 0.000000000 -0.000010091 -0.000046498 5 1 -0.000008739 0.000005046 -0.000046498 6 1 0.000008739 0.000005046 -0.000046498 7 7 0.000000000 0.000000000 -0.000033213 8 5 0.000000000 0.000000000 0.000260219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260219 RMS 0.000057070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00264 0.01757 0.01757 0.04243 0.05831 Eigenvalues --- 0.05831 0.08904 0.08904 0.12355 0.14026 Eigenvalues --- 0.14026 0.19808 0.30420 0.50898 0.50898 Eigenvalues --- 0.61212 0.94770 0.94770 Angle between quadratic step and forces= 33.34 degrees. ClnCor: largest displacement from symmetrization is 8.04D-08 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 5. TrRot= 0.000000 0.000000 0.000147 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 1.79642 0.00000 0.00000 0.00011 0.00011 1.79654 Z1 2.07276 -0.00003 0.00000 -0.00060 -0.00045 2.07231 X2 -1.55575 0.00000 0.00000 -0.00010 -0.00010 -1.55585 Y2 -0.89821 0.00000 0.00000 -0.00006 -0.00006 -0.89827 Z2 2.07276 -0.00003 0.00000 -0.00060 -0.00045 2.07231 X3 1.55575 0.00000 0.00000 0.00010 0.00010 1.55585 Y3 -0.89821 0.00000 0.00000 -0.00006 -0.00006 -0.89827 Z3 2.07276 -0.00003 0.00000 -0.00060 -0.00045 2.07231 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.21259 -0.00001 0.00000 0.00022 0.00022 -2.21238 Z4 -2.34572 -0.00005 0.00000 -0.00014 0.00001 -2.34570 X5 -1.91616 -0.00001 0.00000 0.00019 0.00019 -1.91597 Y5 1.10630 0.00001 0.00000 -0.00011 -0.00011 1.10619 Z5 -2.34572 -0.00005 0.00000 -0.00014 0.00001 -2.34570 X6 1.91616 0.00001 0.00000 -0.00019 -0.00019 1.91597 Y6 1.10630 0.00001 0.00000 -0.00011 -0.00011 1.10619 Z6 -2.34572 -0.00005 0.00000 -0.00014 0.00001 -2.34570 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 1.38205 -0.00003 0.00000 -0.00024 -0.00009 1.38196 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -1.77110 0.00026 0.00000 0.00127 0.00141 -1.76968 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.001414 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-2.014452D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-023|Freq|RB3LYP|6-31G(d,p)|B1H6N1|SG231 7|21-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity||NH3BH3 frequency and MOs||0,1|H,0.0000000056,0.95062685,1.0968580 8|H,-0.8232670044,-0.4753134201,1.09685808|H,0.8232669988,-0.475313429 9,1.09685808|H,-0.0000000069,-1.17085395,-1.2412991|H,-1.0139892614,0. 585426981,-1.2412991|H,1.0139892683,0.585426969,-1.2412991|N,0.,0.,0.7 31349|B,0.,0.,-0.937224||Version=EM64W-G09RevD.01|State=1-A1|HF=-83.22 46901|RMSD=5.629e-009|RMSF=5.707e-005|ZeroPoint=0.0700748|Thermal=0.07 392|Dipole=0.,0.,2.1882828|DipoleDeriv=0.2037701,0.,0.,0.,0.1718402,-0 .0372101,0.,-0.0605732,0.1660328,0.1798228,-0.0138247,0.0322229,-0.013 8244,0.1957885,0.0186026,0.0524482,0.0302814,0.1660456,0.1798228,0.013 8247,-0.0322229,0.0138244,0.1957885,0.0186026,-0.0524482,0.0302814,0.1 660456,-0.1045695,0.,0.,0.,-0.4049591,-0.0879785,0.,0.0140355,-0.19649 83,-0.3298768,0.1300629,-0.0761678,0.1300755,-0.1796645,0.0439763,0.01 21678,-0.0070246,-0.1964812,-0.3298768,-0.1300629,0.0761678,-0.1300755 ,-0.1796645,0.0439763,-0.0121678,-0.0070246,-0.1964812,-0.1986828,0.,0 .,0.,-0.1987198,0.0000125,0.,-0.0000202,-0.6934006,0.3996204,0.,0.,0., 0.3995841,0.0000488,0.,0.0000682,0.7846775|Polar=24.1034512,0.,24.1027 347,0.,0.0004351,22.9482783|PG=C03V [C3(B1N1),3SGV(H2)]|NImag=0||0.059 19563,0.,0.40294690,0.,0.12844133,0.08774773,0.00221284,0.00282210,-0. 00035815,0.31700908,-0.03196286,-0.01461159,0.01583918,0.14884866,0.14 513345,-0.01389621,-0.00760942,0.00306039,-0.11123346,-0.06422067,0.08 774773,0.00221284,-0.00282210,0.00035815,-0.02302380,0.01739248,-0.013 53806,0.31700908,0.03196286,-0.01461159,0.01583918,-0.01739248,0.01062 505,-0.00822976,-0.14884867,0.14513345,0.01389621,-0.00760942,0.003060 39,0.01353806,-0.00822976,0.00306039,0.11123346,-0.06422067,0.08774773 ,0.00081692,0.,0.,-0.00015670,0.00017878,-0.00070794,-0.00015670,-0.00 017878,0.00070794,0.03136654,0.,0.00165223,0.00131660,0.00034572,-0.00 047221,-0.00089751,-0.00034572,-0.00047221,-0.00089751,0.,0.20934950,0 .,0.00002887,-0.00668193,-0.00056975,-0.00033190,0.00192051,0.00056975 ,-0.00033190,0.00192051,0.,0.04803843,0.05016068,-0.00062045,-0.000077 97,-0.00042330,-0.00016622,0.00035122,-0.00113124,0.00144340,-0.000361 70,0.00114021,0.00205181,0.00091097,0.00052979,0.16485376,0.00008897,- 0.00000846,0.00106185,0.00018428,-0.00046270,-0.00016434,-0.00036170,0 .00102575,-0.00065830,0.01633272,-0.00790384,0.00553138,-0.07706888,0. 07586228,-0.00000256,0.00065937,0.00192051,-0.00057231,-0.00032747,0.0 0192051,0.00002501,-0.00001444,-0.00668193,0.00505521,-0.00230688,0.00 436985,0.04160250,-0.02401921,0.05016068,-0.00062045,0.00007797,0.0004 2330,0.00144340,0.00036170,-0.00114021,-0.00016622,-0.00035122,0.00113 124,0.00205181,-0.00091097,-0.00052979,-0.01288167,-0.00771087,0.00452 542,0.16485376,-0.00008897,-0.00000846,0.00106185,0.00036170,0.0010257 5,-0.00065830,-0.00018428,-0.00046270,-0.00016434,-0.01633272,-0.00790 384,0.00553138,0.00771087,0.00702963,-0.00322450,0.07706888,0.07586228 ,0.00000256,0.00065937,0.00192051,-0.00002501,-0.00001444,-0.00668193, 0.00057231,-0.00032747,0.00192051,-0.00505521,-0.00230688,0.00436985,- 0.00452542,-0.00322450,0.00436985,-0.04160250,-0.02401921,0.05016068,- 0.06392170,0.,0.,-0.29898203,-0.13571222,0.12153116,-0.29898202,0.1357 1222,-0.12153116,0.00042514,0.,0.,0.00038388,0.00002414,-0.02206406,0. 00038388,-0.00002414,0.02206406,0.71404633,0.,-0.37733480,-0.14033256, -0.13571190,-0.14227525,0.07016599,0.13571191,-0.14227526,0.07016599,0 .,0.00036957,-0.02547706,0.00002453,0.00041126,0.01273891,-0.00002453, 0.00041126,0.01273891,0.,0.71404536,0.,-0.11187868,-0.08619064,0.09688 953,0.05593911,-0.08619058,-0.09688953,0.05593911,-0.08619058,0.,-0.00 157096,-0.01414815,-0.00135941,0.00078457,-0.01414865,0.00135941,0.000 78457,-0.01414865,0.,0.00000244,0.35730815,0.00072479,0.,0.,0.00166298 ,0.00054170,0.02011564,0.00166298,-0.00054170,-0.02011564,-0.03639901, 0.,0.,-0.15506379,0.06851141,-0.02856884,-0.15506379,-0.06851141,0.028 56884,-0.05335332,0.,0.,0.39582820,0.,0.00197537,-0.02322770,0.0005416 5,0.00103750,0.01161386,-0.00054165,0.00103750,0.01161387,0.,-0.194619 00,-0.03298902,0.06851147,-0.07595403,0.01649409,-0.06851147,-0.075954 03,0.01649409,0.,-0.05335160,0.00000213,0.,0.39582821,0.,-0.00269184,- 0.00483718,0.00233116,0.00134596,-0.00483684,-0.00233116,0.00134596,-0 .00483684,0.,-0.04137417,-0.04191106,-0.03583287,0.02068787,-0.0419102 5,0.03583287,0.02068787,-0.04191025,0.,-0.00000278,-0.05629004,0.,-0.0 0000052,0.19653014||0.,-0.00000149,0.00002917,0.00000129,0.00000075,0. 00002917,-0.00000129,0.00000075,0.00002917,0.,0.00001009,0.00004650,0. 00000874,-0.00000505,0.00004650,-0.00000874,-0.00000505,0.00004650,0., 0.,0.00003321,0.,0.,-0.00026022|||@ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 17:47:06 2019.